Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_PW6B95D3_opt_water.com Output=isavuconazole_2113413_PW6B95D3_opt_water.log Initial command: /opt/g16/l1.exe "/tmp/Gau-32986.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= 32988. 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 31-May-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=water) ---------------------------------------------------------------------- 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=1,74=-76,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 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=1,74=-76,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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. EnCoef did 2 forward-backward iterations Error on total polarization charges = 0.01019 SCF Done: E(RPW6B95D3) = -1756.80469212 A.U. after 19 cycles NFock= 19 Conv=0.92D-08 -V/T= 2.0076 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.32892 -24.89997 -24.89961 -19.35891 -14.57482 Alpha occ. eigenvalues -- -14.51353 -14.50960 -14.49159 -14.47663 -10.42010 Alpha occ. eigenvalues -- -10.40736 -10.39724 -10.38981 -10.38450 -10.38111 Alpha occ. eigenvalues -- -10.37775 -10.37339 -10.37112 -10.36482 -10.36203 Alpha occ. eigenvalues -- -10.35721 -10.35114 -10.34856 -10.34131 -10.34055 Alpha occ. eigenvalues -- -10.33661 -10.33207 -10.32441 -10.31771 -10.29268 Alpha occ. eigenvalues -- -8.11504 -6.05159 -6.04808 -6.04606 -1.26261 Alpha occ. eigenvalues -- -1.25687 -1.12035 -1.10309 -1.02785 -0.94731 Alpha occ. eigenvalues -- -0.94334 -0.91441 -0.89988 -0.87934 -0.86196 Alpha occ. eigenvalues -- -0.85778 -0.83254 -0.79892 -0.79731 -0.77388 Alpha occ. eigenvalues -- -0.76719 -0.74422 -0.69394 -0.68200 -0.65794 Alpha occ. eigenvalues -- -0.65501 -0.64109 -0.63444 -0.62404 -0.61557 Alpha occ. eigenvalues -- -0.59807 -0.58756 -0.57370 -0.56473 -0.55857 Alpha occ. eigenvalues -- -0.54775 -0.53905 -0.52508 -0.51949 -0.51311 Alpha occ. eigenvalues -- -0.49648 -0.49233 -0.48874 -0.48244 -0.47683 Alpha occ. eigenvalues -- -0.47041 -0.46329 -0.45943 -0.45607 -0.45355 Alpha occ. eigenvalues -- -0.44592 -0.44373 -0.43476 -0.43228 -0.42917 Alpha occ. eigenvalues -- -0.42587 -0.40648 -0.40419 -0.39575 -0.38968 Alpha occ. eigenvalues -- -0.38641 -0.38292 -0.37927 -0.36865 -0.35784 Alpha occ. eigenvalues -- -0.35427 -0.34075 -0.33368 -0.32827 -0.32288 Alpha occ. eigenvalues -- -0.31129 -0.30474 -0.29152 -0.28612 -0.27463 Alpha occ. eigenvalues -- -0.26796 -0.24998 -0.19357 Alpha virt. eigenvalues -- -0.14989 -0.06642 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0.56929 0.57377 0.58061 0.58564 Alpha virt. eigenvalues -- 0.59144 0.59718 0.60027 0.60317 0.60842 Alpha virt. eigenvalues -- 0.61457 0.61674 0.62622 0.62993 0.63271 Alpha virt. eigenvalues -- 0.64411 0.64781 0.65526 0.66292 0.66600 Alpha virt. eigenvalues -- 0.66902 0.67456 0.67607 0.68192 0.68975 Alpha virt. eigenvalues -- 0.70889 0.71079 0.71723 0.71885 0.73094 Alpha virt. eigenvalues -- 0.73191 0.73510 0.74290 0.75573 0.76459 Alpha virt. eigenvalues -- 0.76917 0.77258 0.77858 0.78269 0.79160 Alpha virt. eigenvalues -- 0.79302 0.79760 0.80286 0.80374 0.81071 Alpha virt. eigenvalues -- 0.82734 0.82805 0.83384 0.83942 0.84353 Alpha virt. eigenvalues -- 0.84620 0.85024 0.86438 0.86609 0.87150 Alpha virt. eigenvalues -- 0.87449 0.88219 0.88834 0.89160 0.89569 Alpha virt. eigenvalues -- 0.90288 0.90669 0.91223 0.91970 0.93093 Alpha virt. eigenvalues -- 0.93630 0.94409 0.94889 0.95690 0.96935 Alpha virt. eigenvalues -- 0.97915 0.99339 0.99692 1.00682 1.01718 Alpha virt. eigenvalues -- 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-0.000000 0.000000 -0.000967 0.000069 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000014 -0.000007 0.017345 4 O 0.000000 0.000000 0.004854 0.007957 -0.000000 0.002833 5 H 0.000000 0.000000 -0.000187 0.000450 -0.000000 -0.000042 6 N 0.000000 -0.042096 -0.030482 0.000065 0.000000 -0.000000 7 N 0.000000 -0.048672 0.003406 -0.000067 -0.000001 -0.000013 8 N 0.000000 0.005666 -0.042592 0.000035 -0.000000 0.000066 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000652 10 N 0.904168 0.000000 0.000000 0.000000 0.000000 -0.000000 11 C 0.000000 0.403316 0.005303 -0.000039 0.000001 -0.000000 12 C 0.000000 0.005972 0.391005 0.001296 -0.000000 -0.000005 13 C 0.000000 -0.000146 0.001830 -0.000786 0.000001 -0.001808 14 C 0.000000 0.000001 -0.000419 -0.009832 0.000013 -0.024660 15 C -0.000000 0.000003 0.000144 -0.045705 0.000517 -0.009588 16 C -0.000000 0.000010 0.000089 0.357066 0.005707 -0.000248 17 C 0.000000 0.000009 0.000000 -0.015207 -0.043808 0.000010 18 C -0.000000 0.000007 0.000000 0.006538 0.363235 -0.000014 19 C 0.000000 0.000002 -0.000000 0.000027 -0.032035 0.000207 20 C 0.000000 0.000001 -0.000010 0.003660 0.002997 0.000904 21 C 0.000000 -0.000000 0.000044 0.000635 0.000003 0.347178 22 C 0.000000 -0.000000 0.000000 -0.000016 -0.000000 -0.025281 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000045 24 C 0.000002 0.000000 0.000000 -0.000000 0.000000 0.000473 25 C 0.001304 0.000000 -0.000000 -0.000000 0.000000 -0.000013 26 C 0.005243 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.039669 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.242986 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.039850 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004812 -0.000000 -0.000000 0.000000 -0.000000 -0.000007 31 C 4.669535 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.532058 -0.000126 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000126 0.495056 0.000138 0.000000 -0.000001 34 H -0.000000 0.000000 0.000138 0.555905 -0.000144 -0.000026 35 H 0.000000 0.000000 0.000000 -0.000144 0.575746 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000026 0.000000 0.494280 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000214 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.006205 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.006378 -0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000191 -0.000000 -0.000000 0.000000 -0.000000 0.000091 42 H 0.000000 -0.000020 -0.000089 -0.000002 -0.000000 0.000733 43 H -0.000000 0.000005 0.001112 -0.000009 -0.000000 0.000044 37 38 39 40 41 42 1 S -0.026389 0.000018 -0.000000 -0.000000 0.000103 -0.000019 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 0.011687 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.003013 5 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000215 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000203 7 N 0.000000 0.000000 0.000000 0.000000 -0.000000 0.004198 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.029793 9 N 0.004140 0.000021 0.000001 -0.000003 0.016661 0.000002 10 N 0.000000 -0.000001 0.000551 0.000528 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000014 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 0.372591 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000000 -0.028941 15 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.006711 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000006 17 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000012 18 C -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000009 19 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000127 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.002012 21 C -0.000084 0.000000 0.000000 -0.000000 -0.000046 -0.000632 22 C 0.002263 -0.000003 -0.000000 0.000000 -0.000303 0.000127 23 C 0.359949 0.004653 0.000006 0.000001 0.000610 0.000000 24 C -0.005809 -0.011630 -0.000183 -0.000180 -0.012761 0.000000 25 C -0.005843 -0.036182 0.002925 0.003136 -0.040769 0.000000 26 C 0.002579 0.372092 -0.027360 0.000517 0.004760 0.000000 27 C 0.000100 -0.029702 0.378516 0.004206 0.000450 -0.000000 28 C 0.000001 0.003573 -0.040109 -0.041028 0.003734 0.000000 29 C 0.000002 0.000531 0.004121 0.379164 -0.033014 -0.000000 30 C -0.000197 0.004636 0.000582 -0.027910 0.376310 -0.000000 31 C 0.000000 -0.000214 -0.006205 -0.006378 -0.000191 0.000000 32 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000020 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000089 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 0.000091 0.000733 37 H 0.456750 0.002423 -0.000002 0.000000 -0.000009 0.000000 38 H 0.002423 0.551395 -0.004703 0.000015 -0.000135 0.000000 39 H -0.000002 -0.004703 0.537432 -0.000136 0.000015 0.000000 40 H 0.000000 0.000015 -0.000136 0.539742 -0.004632 0.000000 41 H -0.000009 -0.000135 0.000015 -0.004632 0.539150 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.508597 43 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.016876 43 1 S 0.000865 2 F -0.000000 3 F 0.000158 4 O -0.001657 5 H -0.000290 6 N 0.000080 7 N 0.002728 8 N -0.035255 9 N -0.000016 10 N 0.000000 11 C -0.000246 12 C -0.000647 13 C 0.383841 14 C -0.038428 15 C 0.006120 16 C 0.000043 17 C -0.000001 18 C 0.000000 19 C -0.000002 20 C -0.000014 21 C -0.002126 22 C 0.000929 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 0.000005 33 H 0.001112 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 -0.016876 43 H 0.517308 Mulliken charges: 1 1 S 0.408932 2 F -0.304621 3 F -0.312167 4 O -0.562994 5 H 0.348475 6 N -0.512097 7 N -0.284645 8 N -0.297199 9 N -0.493720 10 N -0.514840 11 C 0.204768 12 C 0.300162 13 C -0.035202 14 C 0.146341 15 C -0.008351 16 C -0.198274 17 C 0.331191 18 C -0.198613 19 C -0.189378 20 C 0.301777 21 C -0.046087 22 C 0.053271 23 C -0.321113 24 C 0.281582 25 C 0.061562 26 C -0.127880 27 C -0.091062 28 C 0.050826 29 C -0.084956 30 C -0.113617 31 C 0.264457 32 H 0.144010 33 H 0.170901 34 H 0.139112 35 H 0.127709 36 H 0.192362 37 H 0.210127 38 H 0.143215 39 H 0.154548 40 H 0.152958 41 H 0.149977 42 H 0.176217 43 H 0.182336 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.408932 2 F -0.304621 3 F -0.312167 4 O -0.214519 6 N -0.512097 7 N -0.284645 8 N -0.297199 9 N -0.493720 10 N -0.514840 11 C 0.348777 12 C 0.471063 13 C 0.323351 14 C 0.146341 15 C -0.008351 16 C -0.059162 17 C 0.331191 18 C -0.070903 19 C -0.189378 20 C 0.301777 21 C 0.146275 22 C 0.053271 23 C -0.110986 24 C 0.281582 25 C 0.061562 26 C 0.015335 27 C 0.063486 28 C 0.050826 29 C 0.068002 30 C 0.036360 31 C 0.264457 Electronic spatial extent (au): = 101774.9939 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7397 Y= -9.7460 Z= 6.5538 Tot= 11.7679 Quadrupole moment (field-independent basis, Debye-Ang): XX= -178.5954 YY= -320.4332 ZZ= -179.8005 XY= -7.9799 XZ= 41.3572 YZ= -37.9226 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 47.6810 YY= -94.1569 ZZ= 46.4759 XY= -7.9799 XZ= 41.3572 YZ= -37.9226 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1123.0513 YYY= -5693.1679 ZZZ= -5129.7095 XYY= -541.2581 XXY= -1380.9549 XXZ= -1135.9605 XZZ= 94.2498 YZZ= -2321.3861 YYZ= -2071.5483 XYZ= 215.5183 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7405.5167 YYYY= -81213.2842 ZZZZ= -109814.3501 XXXY= -8266.8506 XXXZ= -5318.3560 YYYX= -10457.1644 YYYZ= -38344.2225 ZZZX= -518.2315 ZZZY= -51846.6498 XXYY= -12310.1037 XXZZ= -12338.8967 YYZZ= -35985.9218 XXYZ= -8921.4626 YYXZ= -820.3581 ZZXY= 255.8332 N-N= 2.824317314206D+03 E-N=-9.757105875361D+03 KE= 1.743637061114D+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 -0.001715462 0.001737432 0.005433339 2 9 -0.002143998 -0.003453145 -0.003647368 3 9 0.003584607 0.003402304 0.003228869 4 8 -0.002612919 0.002263213 0.000092833 5 1 0.002765086 -0.001042916 -0.000350665 6 7 0.000082481 0.001603292 -0.002482028 7 7 0.000321701 -0.001995947 -0.000570344 8 7 -0.001040515 -0.001893885 -0.002050394 9 7 -0.000805710 0.000005726 0.003338274 10 7 -0.000335191 0.000490471 0.001113159 11 6 0.000383491 0.001863580 -0.003242057 12 6 -0.000449409 0.000000137 0.006166305 13 6 0.001566047 0.000580497 0.004110906 14 6 -0.002452870 -0.005182249 -0.001875840 15 6 0.003294051 0.000914649 0.003279924 16 6 0.000743555 -0.001605588 -0.001783972 17 6 0.000976155 0.004409580 0.003966169 18 6 -0.001340787 -0.007711092 0.000346308 19 6 0.003657867 0.016593076 0.002660161 20 6 -0.008240338 -0.010955339 -0.007772904 21 6 -0.000101880 -0.000018347 0.002404650 22 6 0.000719226 -0.003582017 -0.002423218 23 6 0.002435925 -0.004388647 -0.007317641 24 6 0.000107817 0.007293732 -0.001014490 25 6 -0.000359998 0.000363495 0.000825289 26 6 0.000410241 -0.002211132 -0.000507861 27 6 -0.000349440 -0.000815667 0.001742709 28 6 0.000409609 -0.000808424 -0.001262332 29 6 -0.000246273 0.002476218 0.000057964 30 6 0.000040420 0.000514671 -0.000290458 31 6 0.000513419 -0.000613067 -0.001747011 32 1 0.000100373 0.000007091 0.000023118 33 1 0.000082701 0.000749171 0.000243581 34 1 -0.000424014 0.000279132 0.001075241 35 1 0.000270462 -0.000007029 -0.000739351 36 1 0.000389010 0.000072511 -0.000003491 37 1 0.000342084 -0.000035283 -0.000468503 38 1 -0.000322021 0.000846961 0.000494272 39 1 0.000224122 -0.000103197 -0.000890881 40 1 0.000201717 -0.000452439 -0.000571908 41 1 -0.000326127 0.000244925 0.000917610 42 1 0.000097474 -0.000720656 0.000265259 43 1 -0.000452690 0.000884203 -0.000773224 ------------------------------------------------------------------- Cartesian Forces: Max 0.016593076 RMS 0.002952847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009867110 RMS 0.001540439 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 -- RFO/linear search 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=-1.93344795D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03150615 RMS(Int)= 0.00026571 Iteration 2 RMS(Cart)= 0.00050278 RMS(Int)= 0.00002762 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00002762 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35113 -0.00199 0.00000 -0.00701 -0.00701 3.34412 R2 3.20621 -0.00638 0.00000 -0.01763 -0.01764 3.18857 R3 2.53030 0.00535 0.00000 0.00928 0.00928 2.53958 R4 2.56519 0.00587 0.00000 0.01094 0.01094 2.57613 R5 1.82919 -0.00254 0.00000 -0.00471 -0.00471 1.82448 R6 2.66949 -0.00121 0.00000 -0.00276 -0.00276 2.66673 R7 2.56526 0.00013 0.00000 0.00068 0.00068 2.56595 R8 2.48199 0.00449 0.00000 0.00719 0.00719 2.48918 R9 2.55496 0.00123 0.00000 0.00184 0.00184 2.55680 R10 2.48728 0.00035 0.00000 0.00064 0.00064 2.48792 R11 2.54676 -0.00311 0.00000 -0.00587 -0.00587 2.54089 R12 2.71402 0.00171 0.00000 0.00424 0.00424 2.71826 R13 2.51988 0.00164 0.00000 0.00286 0.00287 2.52275 R14 2.53885 -0.00389 0.00000 -0.00680 -0.00679 2.53206 R15 2.18933 0.00126 0.00000 0.00098 0.00098 2.19030 R16 2.03617 -0.00001 0.00000 -0.00003 -0.00003 2.03614 R17 2.03511 -0.00055 0.00000 -0.00150 -0.00150 2.03360 R18 2.91530 0.00041 0.00000 0.00143 0.00143 2.91672 R19 2.04953 -0.00061 0.00000 -0.00172 -0.00172 2.04781 R20 2.05951 -0.00123 0.00000 -0.00351 -0.00351 2.05600 R21 2.95838 0.00030 0.00000 0.00113 0.00113 2.95951 R22 2.77323 -0.00009 0.00000 -0.00025 -0.00025 2.77298 R23 2.63511 -0.00088 0.00000 -0.00225 -0.00229 2.63283 R24 2.62816 0.00091 0.00000 0.00201 0.00200 2.63016 R25 2.61480 -0.00039 0.00000 -0.00123 -0.00126 2.61354 R26 2.04042 -0.00032 0.00000 -0.00089 -0.00089 2.03953 R27 2.63914 0.00047 0.00000 0.00094 0.00095 2.64008 R28 2.58329 0.00639 0.00000 0.01269 0.01273 2.59602 R29 2.04964 0.00025 0.00000 0.00072 0.00072 2.05036 R30 2.56539 0.00251 0.00000 0.00506 0.00509 2.57049 R31 2.61736 -0.00284 0.00000 -0.00586 -0.00586 2.61150 R32 2.04221 0.00008 0.00000 0.00021 0.00021 2.04242 R33 2.62455 0.00495 0.00000 0.01037 0.01036 2.63492 R34 2.03624 -0.00029 0.00000 -0.00080 -0.00080 2.03544 R35 2.77456 -0.00009 0.00000 -0.00026 -0.00026 2.77429 R36 2.63973 0.00051 0.00000 0.00111 0.00111 2.64084 R37 2.64073 0.00094 0.00000 0.00200 0.00200 2.64274 R38 2.61166 -0.00048 0.00000 -0.00095 -0.00095 2.61070 R39 2.04432 -0.00093 0.00000 -0.00259 -0.00259 2.04173 R40 2.64080 0.00061 0.00000 0.00134 0.00134 2.64214 R41 2.04262 -0.00065 0.00000 -0.00180 -0.00180 2.04082 R42 2.64089 0.00061 0.00000 0.00132 0.00132 2.64221 R43 2.69893 -0.00066 0.00000 -0.00159 -0.00159 2.69734 R44 2.61167 -0.00097 0.00000 -0.00200 -0.00200 2.60967 R45 2.04283 -0.00055 0.00000 -0.00152 -0.00152 2.04131 R46 2.04183 -0.00060 0.00000 -0.00167 -0.00167 2.04016 A1 1.55115 -0.00042 0.00000 -0.00229 -0.00232 1.54883 A2 1.88803 0.00277 0.00000 0.01713 0.01713 1.90516 A3 1.78673 0.00098 0.00000 0.00594 0.00594 1.79266 A4 1.78190 0.00215 0.00000 0.00774 0.00775 1.78965 A5 1.91384 -0.00017 0.00000 -0.00140 -0.00142 1.91242 A6 2.09835 0.00191 0.00000 0.00870 0.00869 2.10703 A7 2.26004 -0.00172 0.00000 -0.00584 -0.00586 2.25418 A8 1.96070 -0.00174 0.00000 -0.00652 -0.00651 1.95419 A9 2.01521 -0.00242 0.00000 -0.00977 -0.00976 2.00545 A10 2.14782 0.00123 0.00000 0.00499 0.00498 2.15281 A11 2.12013 0.00119 0.00000 0.00478 0.00478 2.12490 A12 1.92689 -0.00054 0.00000 -0.00248 -0.00248 1.92441 A13 2.21646 0.00084 0.00000 0.00479 0.00479 2.22125 A14 2.13983 -0.00031 0.00000 -0.00231 -0.00231 2.13752 A15 1.93791 -0.00124 0.00000 -0.00541 -0.00542 1.93250 A16 1.87603 0.00061 0.00000 0.00601 0.00602 1.88205 A17 1.92015 0.00012 0.00000 -0.00308 -0.00310 1.91705 A18 1.92462 0.00054 0.00000 0.00532 0.00533 1.92995 A19 1.88464 0.00032 0.00000 -0.00078 -0.00080 1.88384 A20 1.92083 -0.00036 0.00000 -0.00212 -0.00212 1.91872 A21 1.83067 -0.00032 0.00000 -0.00133 -0.00131 1.82936 A22 1.93708 0.00020 0.00000 0.00799 0.00797 1.94504 A23 1.95521 0.00114 0.00000 0.00929 0.00927 1.96447 A24 1.91177 0.00083 0.00000 0.00199 0.00194 1.91371 A25 1.98109 -0.00156 0.00000 -0.01484 -0.01484 1.96625 A26 1.84961 -0.00025 0.00000 -0.00268 -0.00274 1.84687 A27 2.09182 -0.00102 0.00000 -0.00333 -0.00333 2.08849 A28 2.10766 0.00207 0.00000 0.00890 0.00890 2.11656 A29 2.07889 -0.00103 0.00000 -0.00488 -0.00490 2.07399 A30 2.08133 -0.00100 0.00000 -0.00644 -0.00653 2.07480 A31 2.13137 -0.00006 0.00000 0.00035 0.00032 2.13169 A32 2.06693 0.00109 0.00000 0.00758 0.00755 2.07448 A33 2.07087 -0.00161 0.00000 -0.00517 -0.00527 2.06560 A34 2.09061 0.00030 0.00000 0.00238 0.00229 2.09290 A35 2.11931 0.00136 0.00000 0.00439 0.00430 2.12362 A36 2.04185 0.00370 0.00000 0.01715 0.01713 2.05898 A37 2.07977 -0.00200 0.00000 -0.00872 -0.00886 2.07091 A38 2.15849 -0.00164 0.00000 -0.00652 -0.00666 2.15183 A39 2.15075 -0.00987 0.00000 -0.03772 -0.03756 2.11318 A40 2.06841 -0.00269 0.00000 -0.01074 -0.01079 2.05762 A41 2.12580 -0.00415 0.00000 -0.01657 -0.01662 2.10918 A42 2.08713 0.00686 0.00000 0.02792 0.02797 2.11510 A43 2.22952 0.00037 0.00000 0.00173 0.00170 2.23122 A44 2.04639 -0.00031 0.00000 -0.00150 -0.00153 2.04486 A45 2.00697 -0.00005 0.00000 0.00010 0.00007 2.00704 A46 1.96540 0.00169 0.00000 0.00665 0.00664 1.97204 A47 2.19037 0.00011 0.00000 0.00029 0.00028 2.19065 A48 2.12636 -0.00181 0.00000 -0.00736 -0.00737 2.11898 A49 1.94626 0.00112 0.00000 0.00469 0.00466 1.95092 A50 2.10417 -0.00103 0.00000 -0.00528 -0.00527 2.09889 A51 2.23272 -0.00009 0.00000 0.00055 0.00055 2.23327 A52 2.00119 -0.00064 0.00000 -0.00243 -0.00245 1.99875 A53 2.08900 0.00126 0.00000 0.00498 0.00498 2.09399 A54 2.19292 -0.00062 0.00000 -0.00250 -0.00250 2.19043 A55 2.12500 -0.00140 0.00000 -0.00563 -0.00563 2.11936 A56 2.08043 0.00039 0.00000 0.00145 0.00145 2.08188 A57 2.07776 0.00101 0.00000 0.00418 0.00418 2.08194 A58 2.10726 -0.00067 0.00000 -0.00271 -0.00272 2.10454 A59 2.10167 0.00077 0.00000 0.00407 0.00408 2.10574 A60 2.07423 -0.00011 0.00000 -0.00135 -0.00135 2.07288 A61 2.09161 -0.00068 0.00000 -0.00274 -0.00274 2.08887 A62 2.10282 -0.00033 0.00000 -0.00278 -0.00278 2.10004 A63 2.08875 0.00101 0.00000 0.00551 0.00551 2.09427 A64 2.09113 0.00156 0.00000 0.00645 0.00645 2.09758 A65 2.09399 -0.00057 0.00000 -0.00238 -0.00238 2.09161 A66 2.09807 -0.00099 0.00000 -0.00407 -0.00407 2.09400 A67 2.09322 -0.00108 0.00000 -0.00469 -0.00469 2.08853 A68 2.08793 0.00107 0.00000 0.00563 0.00563 2.09357 A69 2.10203 0.00001 0.00000 -0.00094 -0.00094 2.10109 A70 2.10538 -0.00014 0.00000 -0.00048 -0.00048 2.10490 A71 2.07258 0.00089 0.00000 0.00528 0.00528 2.07786 A72 2.10522 -0.00075 0.00000 -0.00480 -0.00480 2.10042 A73 3.13983 0.00011 0.00000 0.00590 0.00590 3.14573 A74 3.14128 0.00000 0.00000 0.00019 0.00019 3.14148 D1 -0.00169 -0.00011 0.00000 -0.00765 -0.00765 -0.00934 D2 3.09103 -0.00036 0.00000 -0.01741 -0.01746 3.07358 D3 -0.00538 0.00018 0.00000 0.01060 0.01058 0.00520 D4 3.12667 0.00013 0.00000 0.00597 0.00595 3.13263 D5 -2.87864 -0.00061 0.00000 0.00349 0.00349 -2.87515 D6 -0.81561 0.00028 0.00000 0.00913 0.00910 -0.80651 D7 1.24805 0.00085 0.00000 0.01714 0.01717 1.26522 D8 0.00458 -0.00012 0.00000 -0.00336 -0.00334 0.00124 D9 3.13899 -0.00011 0.00000 -0.00398 -0.00398 3.13501 D10 -0.01487 0.00008 0.00000 0.00301 0.00301 -0.01186 D11 3.12811 0.00018 0.00000 0.00569 0.00569 3.13380 D12 -0.01620 -0.00006 0.00000 -0.00021 -0.00020 -0.01641 D13 -3.01382 -0.00003 0.00000 -0.00906 -0.00911 -3.02294 D14 0.00723 0.00009 0.00000 0.00221 0.00220 0.00943 D15 -3.12730 0.00008 0.00000 0.00282 0.00282 -3.12448 D16 0.02063 -0.00005 0.00000 -0.00201 -0.00200 0.01863 D17 -3.12227 -0.00015 0.00000 -0.00455 -0.00452 -3.12679 D18 3.00089 0.00032 0.00000 0.00954 0.00950 3.01039 D19 -0.14202 0.00023 0.00000 0.00701 0.00698 -0.13504 D20 1.72211 0.00046 0.00000 0.02107 0.02107 1.74318 D21 -0.38432 0.00015 0.00000 0.01395 0.01396 -0.37036 D22 -2.47577 0.00015 0.00000 0.01467 0.01468 -2.46109 D23 -1.24349 0.00026 0.00000 0.00944 0.00943 -1.23406 D24 2.93327 -0.00005 0.00000 0.00232 0.00232 2.93559 D25 0.84182 -0.00005 0.00000 0.00304 0.00304 0.84486 D26 0.00855 0.00001 0.00000 0.00241 0.00238 0.01093 D27 -3.08621 0.00020 0.00000 0.01153 0.01151 -3.07470 D28 -0.01304 0.00015 0.00000 0.00606 0.00603 -0.00700 D29 3.14026 0.00008 0.00000 0.00129 0.00125 3.14152 D30 1.21162 -0.00021 0.00000 -0.01112 -0.01114 1.20049 D31 -0.86847 -0.00068 0.00000 -0.02076 -0.02076 -0.88923 D32 -2.93173 0.00006 0.00000 -0.00931 -0.00930 -2.94103 D33 -2.99408 0.00011 0.00000 -0.00364 -0.00366 -2.99774 D34 1.20900 -0.00036 0.00000 -0.01328 -0.01328 1.19572 D35 -0.85426 0.00038 0.00000 -0.00183 -0.00182 -0.85608 D36 -0.89479 0.00019 0.00000 -0.00356 -0.00358 -0.89836 D37 -2.97489 -0.00028 0.00000 -0.01320 -0.01320 -2.98808 D38 1.24504 0.00046 0.00000 -0.00174 -0.00174 1.24330 D39 -0.08278 0.00055 0.00000 0.03766 0.03766 -0.04512 D40 -3.11812 0.00046 0.00000 0.03041 0.03039 -3.08773 D41 1.93044 0.00077 0.00000 0.04182 0.04185 1.97229 D42 -1.10490 0.00067 0.00000 0.03457 0.03457 -1.07033 D43 -2.20935 -0.00079 0.00000 0.02346 0.02347 -2.18588 D44 1.03849 -0.00088 0.00000 0.01621 0.01619 1.05469 D45 0.09497 -0.00025 0.00000 0.00792 0.00789 0.10286 D46 -3.01847 -0.00052 0.00000 -0.00694 -0.00696 -3.02543 D47 -1.97447 0.00044 0.00000 0.01334 0.01338 -1.96109 D48 1.19528 0.00017 0.00000 -0.00152 -0.00148 1.19380 D49 2.20988 0.00050 0.00000 0.02135 0.02133 2.23121 D50 -0.90355 0.00023 0.00000 0.00649 0.00647 -0.89708 D51 -3.06816 -0.00026 0.00000 -0.01202 -0.01201 -3.08017 D52 -0.01846 0.00024 0.00000 0.00753 0.00753 -0.01093 D53 -0.03107 0.00002 0.00000 -0.00405 -0.00407 -0.03514 D54 3.01863 0.00051 0.00000 0.01550 0.01547 3.03410 D55 0.05242 -0.00009 0.00000 -0.00272 -0.00274 0.04968 D56 3.12990 0.00021 0.00000 0.00739 0.00739 3.13728 D57 -2.98369 -0.00018 0.00000 -0.01001 -0.01005 -2.99374 D58 0.09378 0.00012 0.00000 0.00011 0.00008 0.09386 D59 -3.14016 -0.00041 0.00000 -0.01761 -0.01753 3.12550 D60 -0.07305 0.00027 0.00000 0.00723 0.00725 -0.06580 D61 0.08993 -0.00083 0.00000 -0.03609 -0.03607 0.05386 D62 -3.12615 -0.00015 0.00000 -0.01124 -0.01128 -3.13743 D63 -3.10566 0.00063 0.00000 0.02196 0.02203 -3.08363 D64 0.11697 -0.00007 0.00000 -0.00292 -0.00288 0.11409 D65 0.11125 0.00002 0.00000 -0.00284 -0.00283 0.10842 D66 -2.94930 -0.00068 0.00000 -0.02772 -0.02773 -2.97704 D67 -0.04711 -0.00008 0.00000 -0.00226 -0.00226 -0.04937 D68 3.00944 0.00065 0.00000 0.02381 0.02385 3.03329 D69 3.02069 0.00045 0.00000 0.01448 0.01443 3.03512 D70 -0.05461 0.00007 0.00000 0.00373 0.00371 -0.05090 D71 0.09162 0.00011 0.00000 0.00382 0.00381 0.09543 D72 -3.10308 -0.00007 0.00000 -0.00639 -0.00638 -3.10946 D73 -3.07759 0.00037 0.00000 0.01837 0.01837 -3.05922 D74 0.01090 0.00019 0.00000 0.00816 0.00818 0.01908 D75 0.01166 -0.00021 0.00000 -0.01189 -0.01190 -0.00024 D76 3.14074 -0.00012 0.00000 -0.00674 -0.00676 3.13398 D77 -3.11951 -0.00014 0.00000 -0.00680 -0.00680 -3.12632 D78 0.00956 -0.00005 0.00000 -0.00165 -0.00166 0.00790 D79 -3.05110 -0.00001 0.00000 -0.00103 -0.00103 -3.05213 D80 0.08952 -0.00000 0.00000 -0.00066 -0.00065 0.08887 D81 0.10359 -0.00009 0.00000 -0.00637 -0.00638 0.09721 D82 -3.03898 -0.00009 0.00000 -0.00600 -0.00600 -3.04498 D83 -3.13835 -0.00002 0.00000 -0.00072 -0.00072 -3.13907 D84 0.01218 -0.00005 0.00000 -0.00225 -0.00225 0.00993 D85 0.00421 -0.00003 0.00000 -0.00109 -0.00109 0.00312 D86 -3.12845 -0.00006 0.00000 -0.00262 -0.00262 -3.13107 D87 3.13844 0.00003 0.00000 0.00118 0.00118 3.13963 D88 -0.00255 0.00003 0.00000 0.00130 0.00130 -0.00125 D89 -0.00409 0.00004 0.00000 0.00154 0.00154 -0.00255 D90 3.13810 0.00004 0.00000 0.00166 0.00166 3.13976 D91 -0.00136 -0.00000 0.00000 -0.00008 -0.00008 -0.00144 D92 -3.13987 -0.00001 0.00000 -0.00052 -0.00052 -3.14039 D93 3.13144 0.00004 0.00000 0.00145 0.00145 3.13289 D94 -0.00707 0.00003 0.00000 0.00101 0.00101 -0.00606 D95 -0.00166 0.00002 0.00000 0.00082 0.00082 -0.00084 D96 3.14158 0.00000 0.00000 0.00011 0.00011 -3.14149 D97 3.13687 0.00003 0.00000 0.00125 0.00125 3.13812 D98 -0.00307 0.00001 0.00000 0.00053 0.00054 -0.00253 D99 0.00178 -0.00001 0.00000 -0.00037 -0.00037 0.00140 D100 -3.14048 -0.00002 0.00000 -0.00066 -0.00066 -3.14114 D101 -3.14147 0.00001 0.00000 0.00034 0.00034 -3.14113 D102 -0.00055 0.00000 0.00000 0.00006 0.00006 -0.00049 D103 0.00113 -0.00002 0.00000 -0.00082 -0.00082 0.00031 D104 -3.14108 -0.00002 0.00000 -0.00094 -0.00094 3.14117 D105 -3.13979 -0.00001 0.00000 -0.00054 -0.00054 -3.14033 D106 0.00119 -0.00002 0.00000 -0.00066 -0.00066 0.00053 Item Value Threshold Converged? Maximum Force 0.009867 0.000002 NO RMS Force 0.001540 0.000001 NO Maximum Displacement 0.165315 0.000006 NO RMS Displacement 0.031672 0.000004 NO Predicted change in Energy=-9.878092D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234707 5.328198 7.764845 2 9 0 -0.207388 7.370725 1.454989 3 9 0 3.077872 10.106315 4.804916 4 8 0 2.778134 5.893225 5.079091 5 1 0 1.831423 5.707439 5.042206 6 7 0 4.829111 6.235039 1.509607 7 7 0 4.806123 8.233661 2.552478 8 7 0 4.711795 7.227104 3.451678 9 7 0 1.904106 7.705343 8.764346 10 7 0 -0.156608 9.190401 15.908459 11 6 0 4.880722 7.588052 1.407519 12 6 0 4.713560 6.046534 2.808134 13 6 0 4.462435 7.503811 4.841052 14 6 0 2.972861 7.287077 5.182339 15 6 0 2.079422 8.067281 4.159732 16 6 0 1.275771 7.361143 3.267201 17 6 0 0.549633 8.063567 2.322700 18 6 0 0.542512 9.460300 2.292735 19 6 0 1.383193 10.127462 3.150260 20 6 0 2.156434 9.452017 4.042525 21 6 0 2.614511 7.808948 6.506157 22 6 0 2.240130 7.092440 7.626974 23 6 0 1.786548 5.493223 9.383166 24 6 0 1.654177 6.832080 9.749385 25 6 0 1.267967 7.317876 11.079852 26 6 0 1.103295 6.441759 12.156063 27 6 0 0.736540 6.917705 13.400079 28 6 0 0.530114 8.288287 13.583765 29 6 0 0.694915 9.173557 12.514141 30 6 0 1.061067 8.687182 11.274596 31 6 0 0.151239 8.783680 14.867677 32 1 0 4.982360 8.107783 0.469161 33 1 0 4.633324 5.106363 3.325542 34 1 0 1.251837 6.282341 3.246079 35 1 0 -0.159774 9.963046 1.636022 36 1 0 2.629220 8.882063 6.634005 37 1 0 1.626070 4.620433 9.993611 38 1 0 1.266914 5.380930 12.032724 39 1 0 0.611527 6.237043 14.229158 40 1 0 0.534878 10.231802 12.660328 41 1 0 1.190985 9.360809 10.440993 42 1 0 4.751457 8.530604 5.032021 43 1 0 5.049881 6.831356 5.462688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067533 0.000000 3 F 5.683530 5.431242 0.000000 4 O 2.797829 4.922444 4.232628 0.000000 5 H 2.778349 4.448752 4.578215 0.965474 0.000000 6 N 6.832371 5.163244 5.377051 4.130927 4.663020 7 N 6.497897 5.204271 3.401052 3.996768 4.629189 8 N 5.324023 5.310908 3.576424 2.857752 3.624322 9 N 2.599831 7.615581 4.776974 4.198667 4.225071 10 N 9.324883 14.567655 11.601269 11.694413 11.582691 11 C 7.247340 5.092970 4.597197 4.557823 5.103517 12 C 5.588355 5.272590 4.810866 2.987745 3.662347 13 C 4.271374 5.769781 2.948108 2.342546 3.192122 14 C 3.324367 4.900420 2.846327 1.411170 1.953913 15 C 4.530291 3.609754 2.360259 2.461694 2.531624 16 C 5.028043 2.341787 3.626031 2.773954 2.488801 17 C 6.319704 1.343887 4.089769 4.156235 3.819691 18 C 7.062704 2.372866 3.627181 5.048347 4.827510 19 C 6.712109 3.606035 2.368601 4.857470 4.828765 20 C 5.555869 4.076122 1.363229 3.758455 3.889327 21 C 2.807609 5.802539 2.896001 2.394428 2.678194 22 C 1.769629 6.645388 4.212987 2.866928 2.960793 23 C 1.687318 8.387895 6.626350 4.434897 4.346474 24 C 2.556771 8.517779 6.098794 4.894525 4.842909 25 C 3.985307 9.737425 7.101125 6.349754 6.274086 26 C 4.669358 10.820991 8.447916 7.293114 7.188627 27 C 6.043749 11.990888 9.461812 8.628819 8.515723 28 C 6.747413 12.185771 9.320112 9.116984 9.017339 29 C 6.301870 11.241406 8.122849 8.389301 8.314772 30 C 4.997856 9.988329 6.923742 7.009908 6.950900 31 C 8.168930 13.491673 10.562846 10.539058 10.431977 32 H 8.276635 5.333722 5.140036 5.569051 6.050025 33 H 5.050741 5.662049 5.441277 2.671294 3.340491 34 H 4.721829 2.553804 4.515214 2.416801 1.972944 35 H 8.048467 2.599071 4.532633 6.086827 5.803201 36 H 3.750253 6.095301 2.246252 3.372401 3.639855 37 H 2.416354 9.156076 7.689290 5.205743 5.073476 38 H 4.376551 10.863762 8.823267 7.134371 7.020870 39 H 6.726668 12.850496 10.481911 9.409364 9.282710 40 H 7.134459 11.588630 8.257728 9.018349 8.954701 41 H 4.951068 9.309358 5.990116 6.579755 6.550128 42 H 4.904872 6.223392 2.309832 3.294235 4.061646 43 H 3.935050 6.632605 3.879026 2.487583 3.434890 6 7 8 9 10 6 N 0.000000 7 N 2.254462 0.000000 8 N 2.183940 1.353002 0.000000 9 N 7.959189 6.876636 6.027957 0.000000 10 N 15.521550 14.280276 13.517665 7.582235 0.000000 11 C 1.357840 1.316552 2.082644 7.937059 15.434361 12 C 1.317216 2.203963 1.344581 6.791255 14.325535 13 C 3.583679 2.426597 1.438439 4.688059 12.110642 14 C 4.247518 3.342610 2.454114 3.761377 11.334279 15 C 4.235689 3.169518 2.852476 4.622143 12.012237 16 C 4.121101 3.706144 3.443582 5.543634 12.852988 17 C 4.724253 4.266080 4.392932 6.592247 13.650692 18 C 5.421303 4.444152 4.869623 6.842190 13.636332 19 C 5.451335 3.957307 4.425214 6.136446 12.884903 20 C 4.889563 3.274979 3.439361 5.040847 12.092105 21 C 5.687456 4.540388 3.750598 2.369562 9.899030 22 C 6.697771 5.799760 4.853901 1.334982 8.872925 23 C 8.473513 7.955258 6.837102 2.300051 7.747543 24 C 8.850458 7.980893 7.011860 1.339908 6.839212 25 C 10.268587 9.277571 8.370020 2.432359 5.371332 26 C 11.281466 10.447521 9.455388 3.706978 4.819011 27 C 12.593589 11.660347 10.717698 4.844956 3.500690 28 C 12.980080 11.831167 11.012345 5.045243 2.586426 29 C 12.117188 10.817586 10.102091 4.204612 3.499538 30 C 10.750171 9.502972 8.755438 2.824196 4.817535 31 C 14.381102 13.177048 12.391394 6.440963 1.159059 32 H 2.147832 2.094544 3.121571 8.857070 16.308065 33 H 2.147059 3.226063 2.125938 6.616941 14.069563 34 H 3.976741 4.113598 3.592514 5.735997 13.068145 35 H 6.229204 5.337677 5.874875 7.756920 14.293335 36 H 6.172983 4.670996 4.147676 2.539451 9.688725 37 H 9.211121 8.862202 7.688519 3.332427 7.684268 38 H 11.142475 10.513760 9.429206 4.060937 5.617811 39 H 13.400560 12.566860 11.573526 5.804381 3.483160 40 H 12.599728 11.153687 10.548653 4.841122 3.480377 41 H 10.137853 8.750335 8.111678 2.461758 5.633669 42 H 4.205121 2.497858 2.048943 4.766415 11.950789 43 H 4.003896 3.239630 2.077278 4.643350 11.907424 11 12 13 14 15 11 C 0.000000 12 C 2.089483 0.000000 13 C 3.459943 2.513857 0.000000 14 C 4.240258 3.194656 1.543464 0.000000 15 C 3.956212 3.584538 2.541740 1.566103 0.000000 16 C 4.062706 3.709087 3.556991 2.559951 1.393232 17 C 4.452190 4.652134 4.686730 3.827859 2.390597 18 C 4.807181 5.414524 5.068290 4.356525 2.790747 19 C 4.660307 5.278481 4.384524 3.837210 2.397522 20 C 4.223668 4.433952 3.122626 2.579282 1.391820 21 C 5.583961 4.602987 2.506094 1.467399 2.420490 22 C 6.774952 5.516611 3.587371 2.559495 3.605262 23 C 8.807563 7.218352 5.642131 4.719343 5.830594 24 C 8.976013 7.626131 5.694670 4.775338 5.740277 25 C 10.328554 9.050400 7.011549 6.139077 7.007720 26 C 11.450509 10.028659 8.119185 7.269296 8.218057 27 C 12.706105 11.347463 9.353222 8.524600 9.407915 28 C 12.949096 11.774587 9.618398 8.806440 9.553094 29 C 11.974635 10.960582 8.709682 7.905895 8.540309 30 C 10.637531 9.591387 7.372935 6.536884 7.214058 31 C 14.316892 13.181021 10.988980 10.198389 10.903725 32 H 1.077481 3.129184 4.443932 5.188997 4.695636 33 H 3.146236 1.076137 2.841431 3.310641 3.998165 34 H 4.272469 3.497275 3.787330 2.778583 2.169256 35 H 5.576684 6.360997 6.138799 5.436044 3.870017 36 H 5.836085 5.198268 2.911175 2.183897 2.662363 37 H 9.649897 7.949682 6.550398 5.663318 6.791203 38 H 11.437919 9.869927 8.150959 7.312416 8.358269 39 H 13.581078 12.136835 10.225984 9.408688 10.339141 40 H 12.349150 11.491022 9.165627 8.398541 8.906790 41 H 9.917686 9.036232 6.746123 5.926963 6.474317 42 H 3.747283 3.334323 1.083654 2.175399 2.848741 43 H 4.128632 2.788497 1.087990 2.144829 3.471143 16 17 18 19 20 16 C 0.000000 17 C 1.383025 0.000000 18 C 2.427698 1.397073 0.000000 19 C 2.770873 2.374729 1.373753 0.000000 20 C 2.397592 2.732654 2.380457 1.360244 0.000000 21 C 3.533213 4.672245 4.977256 4.260716 2.996498 22 C 4.473232 5.651211 6.078057 5.476008 4.292189 23 C 6.415220 7.614907 8.219461 7.777402 6.658177 24 C 6.514737 7.608694 7.984045 7.381153 6.299570 25 C 7.812774 8.818150 9.073571 8.413411 7.407288 26 C 8.937946 9.981575 10.330117 9.734846 8.717813 27 C 10.156900 11.138054 11.396294 10.760087 9.798094 28 C 10.384945 11.263324 11.351701 10.628656 9.748561 29 C 9.440770 10.252740 10.226564 9.437475 8.601271 30 C 8.119289 8.988154 9.029975 8.257301 7.354431 31 C 11.741347 12.571942 12.599210 11.858386 11.029570 32 H 4.703754 4.804854 4.986679 4.921524 4.749921 33 H 4.044823 5.140747 6.062854 5.983770 5.053094 34 H 1.079274 2.125673 3.392850 3.848557 3.391087 35 H 3.389902 2.140748 1.085002 2.168108 3.378938 36 H 3.934513 4.856127 4.851323 3.903855 2.695208 37 H 7.271780 8.476837 9.159799 8.787367 7.683809 38 H 8.986418 10.099288 10.584584 10.071805 9.011564 39 H 11.039444 12.045903 12.364156 11.767447 10.793067 40 H 9.849895 10.562577 10.396262 9.548399 8.803638 41 H 7.447761 8.246263 8.174627 7.333450 6.471539 42 H 4.069719 5.021341 5.107175 4.175665 2.926132 43 H 4.398266 5.624065 6.105435 5.445755 4.154127 21 22 23 24 25 21 C 0.000000 22 C 1.381946 0.000000 23 C 3.784876 2.418149 0.000000 24 C 3.520658 2.217151 1.394338 0.000000 25 C 4.793017 3.594202 2.545000 1.468093 0.000000 26 C 6.006198 4.714704 3.009238 2.499584 1.397472 27 C 7.200503 5.968254 4.389448 3.765230 2.413711 28 C 7.393714 6.311700 5.199619 4.252825 2.784906 29 C 6.453130 5.532011 4.953739 3.747876 2.414359 30 C 5.091414 4.151932 3.782223 2.473753 1.398475 31 C 8.771136 7.723441 6.601606 5.680183 4.212278 32 H 6.491635 7.732078 9.823880 9.941165 11.269757 33 H 4.636365 5.307936 6.704372 7.288290 8.737604 34 H 3.849094 4.563467 6.210674 6.538890 7.901936 35 H 6.004582 7.063385 9.153454 8.883694 9.910665 36 H 1.080804 2.083297 4.444347 3.854702 4.905634 37 H 4.827627 3.476904 1.077107 2.225269 2.929907 38 H 6.185000 4.825666 2.702367 2.733029 2.158640 39 H 8.131886 6.853677 5.041585 4.637840 3.393706 40 H 6.933175 6.172369 5.895812 4.613516 3.395039 41 H 4.462917 3.763630 4.053630 2.662205 2.141878 42 H 2.694514 3.887012 6.078555 5.893356 7.083902 43 H 2.824100 3.556262 5.273527 5.468690 6.789116 26 27 28 29 30 26 C 0.000000 27 C 1.381524 0.000000 28 C 2.403441 1.398158 0.000000 29 C 2.785268 2.423940 1.398198 0.000000 30 C 2.412611 2.784608 2.402767 1.380978 0.000000 31 C 3.707271 2.445053 1.427373 2.446777 3.707739 32 H 12.426039 13.662060 13.850917 12.829638 11.509547 33 H 9.603254 10.952724 11.497482 10.792751 9.421823 34 H 8.912648 10.186900 10.555210 9.724520 8.383123 35 H 11.165396 12.184847 12.084259 10.940167 9.798999 36 H 6.227090 7.295251 7.284090 6.196975 4.902261 37 H 2.875191 4.203896 5.248187 5.286877 4.301000 38 H 1.080436 2.124296 3.376584 3.865613 3.398299 39 H 2.140436 1.079955 2.151920 3.401669 3.864544 40 H 3.865463 3.401637 2.151745 1.080214 2.140789 41 H 3.386739 3.864125 3.385863 2.139881 1.079604 42 H 8.271901 9.420477 9.539957 8.535283 7.253499 43 H 7.780012 9.034076 9.407594 8.612469 7.289239 31 32 33 34 35 31 C 0.000000 32 H 15.202428 0.000000 33 H 12.916370 4.158036 0.000000 34 H 11.938575 4.996030 3.581019 0.000000 35 H 13.287751 5.589732 7.029625 4.258229 0.000000 36 H 8.599036 6.643951 5.405393 4.487069 5.824675 37 H 6.577558 10.683700 7.330951 6.959252 10.078792 38 H 4.567318 12.448142 9.339332 8.832775 11.450879 39 H 2.665508 14.558206 11.676563 11.001822 13.155420 40 H 2.667700 13.149757 11.410767 10.234274 11.049439 41 H 4.583632 10.741603 8.976617 7.826076 8.928312 42 H 10.861224 4.588222 3.827721 4.526767 6.140430 43 H 10.782489 5.154526 2.777861 4.431695 7.182712 36 37 38 39 40 36 H 0.000000 37 H 5.518582 0.000000 38 H 6.577231 2.205750 0.000000 39 H 8.291777 4.645706 2.446790 0.000000 40 H 6.521091 6.307895 4.945778 4.292458 0.000000 41 H 4.097667 4.781277 4.287051 4.944075 2.472762 42 H 2.682120 7.048040 8.430441 10.343441 8.880579 43 H 3.381861 6.094253 7.718805 9.843942 9.151738 41 42 43 41 H 0.000000 42 H 6.528643 0.000000 43 H 6.787690 1.778195 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): 0.3356776 0.0584703 0.0556866 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 2822.8693740051 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 = 2822.8341294666 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= -0.033504 0.016800 -0.009814 Rot= 0.999999 -0.000290 -0.000090 0.001080 Ang= -0.13 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1140. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 887 526. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1140. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2777 116. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80595599 A.U. after 12 cycles NFock= 12 Conv=0.97D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000444385 0.001786813 0.002770063 2 9 -0.001613246 -0.001262280 -0.001351115 3 9 0.002533873 0.002078515 0.002964449 4 8 -0.000190727 0.002176855 0.001306781 5 1 0.000507029 -0.000046155 0.000098647 6 7 0.000412418 -0.000875097 -0.001267343 7 7 0.000315547 0.001440325 0.001303121 8 7 -0.000513637 0.000749820 -0.002832748 9 7 -0.000861653 -0.001380261 0.003175844 10 7 -0.000004947 -0.000144176 0.000074771 11 6 -0.000387102 -0.001622732 0.002120485 12 6 0.000073112 0.000543173 0.000349318 13 6 0.000969460 0.000029234 0.001380864 14 6 -0.001999894 -0.002212389 -0.003156367 15 6 0.003327996 0.000385828 0.003116437 16 6 -0.000225523 -0.000624685 -0.000815285 17 6 0.001146761 0.003593362 0.001081208 18 6 -0.000471368 -0.006825551 -0.000100268 19 6 0.001714631 0.010192417 0.001116448 20 6 -0.005790774 -0.008007088 -0.004234115 21 6 -0.000089097 -0.000231846 0.001573238 22 6 0.000852496 -0.001248877 -0.003605014 23 6 0.000564175 -0.003012369 -0.003851654 24 6 0.000258315 0.004986967 0.000113893 25 6 -0.000157277 -0.000124500 0.000412839 26 6 0.000180337 -0.000297018 -0.000668362 27 6 -0.000204996 0.000538845 0.000649258 28 6 0.000183720 -0.000807572 -0.000407272 29 6 -0.000171401 0.000384299 0.000438251 30 6 0.000277206 -0.000664525 -0.000568583 31 6 -0.000056938 0.000460622 0.000085637 32 1 -0.000089285 -0.000051382 0.000199284 33 1 -0.000007495 0.000044132 -0.000301250 34 1 -0.000390380 0.000176759 -0.000081967 35 1 -0.000042656 -0.000030621 -0.000380053 36 1 0.000222468 0.000290527 -0.000418442 37 1 0.000052409 -0.000042790 0.000130299 38 1 -0.000065427 0.000101808 0.000086086 39 1 0.000007442 0.000038800 -0.000053226 40 1 0.000022146 -0.000110151 -0.000026118 41 1 -0.000039922 0.000115844 0.000023804 42 1 -0.000012589 -0.000445318 -0.000321605 43 1 0.000209181 -0.000047564 -0.000130239 ------------------------------------------------------------------- Cartesian Forces: Max 0.010192417 RMS 0.001930472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005878888 RMS 0.000902422 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 Update second derivatives using D2CorX and points 1 2 DE= -1.26D-03 DEPred=-9.88D-04 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 5.0454D-01 4.4206D-01 Trust test= 1.28D+00 RLast= 1.47D-01 DXMaxT set to 4.42D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00267 0.01185 0.01199 0.01215 Eigenvalues --- 0.01382 0.01527 0.01606 0.01642 0.01716 Eigenvalues --- 0.01719 0.01757 0.01840 0.01874 0.01988 Eigenvalues --- 0.02085 0.02122 0.02123 0.02135 0.02184 Eigenvalues --- 0.02192 0.02213 0.02225 0.02226 0.02240 Eigenvalues --- 0.02256 0.02259 0.02265 0.02270 0.02286 Eigenvalues --- 0.02323 0.02354 0.02408 0.02499 0.02515 Eigenvalues --- 0.02551 0.02590 0.04560 0.05535 0.05672 Eigenvalues --- 0.06452 0.07727 0.09186 0.12627 0.12790 Eigenvalues --- 0.15969 0.15982 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16115 Eigenvalues --- 0.16434 0.17158 0.17916 0.22002 0.22012 Eigenvalues --- 0.22077 0.22973 0.23451 0.23482 0.23665 Eigenvalues --- 0.23825 0.24055 0.24402 0.24781 0.24904 Eigenvalues --- 0.24969 0.24974 0.24981 0.24999 0.24999 Eigenvalues --- 0.25000 0.26253 0.27910 0.28161 0.29143 Eigenvalues --- 0.34619 0.34901 0.35443 0.35457 0.35788 Eigenvalues --- 0.35872 0.35889 0.35915 0.35951 0.35968 Eigenvalues --- 0.36024 0.36040 0.36296 0.36316 0.36366 Eigenvalues --- 0.40086 0.41281 0.42150 0.42880 0.42933 Eigenvalues --- 0.43304 0.44149 0.44962 0.46078 0.46147 Eigenvalues --- 0.46974 0.47186 0.47279 0.47626 0.47955 Eigenvalues --- 0.48928 0.49295 0.52073 0.52439 0.52681 Eigenvalues --- 0.53933 0.54205 0.54432 0.56325 0.57322 Eigenvalues --- 0.60347 0.64041 1.28794 RFO step: Lambda=-1.90395488D-03 EMin= 2.29936171D-03 Quartic linear search produced a step of 0.44401. Iteration 1 RMS(Cart)= 0.08934579 RMS(Int)= 0.00437233 Iteration 2 RMS(Cart)= 0.00711433 RMS(Int)= 0.00009237 Iteration 3 RMS(Cart)= 0.00004197 RMS(Int)= 0.00008955 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008955 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34412 -0.00134 -0.00311 -0.01097 -0.01409 3.33002 R2 3.18857 -0.00260 -0.00783 -0.02094 -0.02878 3.15979 R3 2.53958 0.00243 0.00412 0.01161 0.01573 2.55531 R4 2.57613 0.00437 0.00486 0.01836 0.02322 2.59935 R5 1.82448 -0.00049 -0.00209 -0.00408 -0.00617 1.81831 R6 2.66673 -0.00225 -0.00123 -0.00918 -0.01041 2.65632 R7 2.56595 -0.00017 0.00030 0.00001 0.00029 2.56624 R8 2.48918 -0.00047 0.00319 0.00317 0.00636 2.49553 R9 2.55680 -0.00147 0.00082 -0.00299 -0.00215 2.55465 R10 2.48792 0.00018 0.00028 0.00078 0.00105 2.48897 R11 2.54089 0.00010 -0.00261 -0.00320 -0.00579 2.53510 R12 2.71826 0.00033 0.00188 0.00367 0.00555 2.72381 R13 2.52275 0.00218 0.00127 0.00725 0.00853 2.53128 R14 2.53206 -0.00203 -0.00302 -0.00914 -0.01214 2.51992 R15 2.19030 0.00002 0.00043 0.00059 0.00103 2.19133 R16 2.03614 -0.00021 -0.00001 -0.00086 -0.00087 2.03527 R17 2.03360 -0.00018 -0.00067 -0.00160 -0.00227 2.03134 R18 2.91672 0.00081 0.00063 0.00500 0.00563 2.92236 R19 2.04781 -0.00048 -0.00076 -0.00299 -0.00375 2.04406 R20 2.05600 0.00007 -0.00156 -0.00174 -0.00330 2.05270 R21 2.95951 -0.00114 0.00050 -0.00566 -0.00516 2.95434 R22 2.77298 0.00005 -0.00011 0.00005 -0.00006 2.77292 R23 2.63283 0.00050 -0.00102 -0.00005 -0.00119 2.63164 R24 2.63016 -0.00081 0.00089 -0.00125 -0.00027 2.62989 R25 2.61354 -0.00014 -0.00056 -0.00155 -0.00232 2.61122 R26 2.03953 -0.00017 -0.00039 -0.00119 -0.00158 2.03795 R27 2.64008 -0.00184 0.00042 -0.00541 -0.00507 2.63502 R28 2.59602 0.00391 0.00565 0.01881 0.02458 2.62059 R29 2.05036 0.00024 0.00032 0.00142 0.00173 2.05209 R30 2.57049 0.00230 0.00226 0.00964 0.01210 2.58259 R31 2.61150 -0.00140 -0.00260 -0.00766 -0.01026 2.60124 R32 2.04242 0.00024 0.00009 0.00111 0.00120 2.04363 R33 2.63492 0.00285 0.00460 0.01476 0.01937 2.65428 R34 2.03544 0.00010 -0.00036 -0.00006 -0.00042 2.03502 R35 2.77429 -0.00011 -0.00012 -0.00061 -0.00073 2.77356 R36 2.64084 -0.00006 0.00049 0.00046 0.00095 2.64179 R37 2.64274 -0.00042 0.00089 -0.00018 0.00071 2.64344 R38 2.61070 0.00054 -0.00042 0.00110 0.00068 2.61138 R39 2.04173 -0.00012 -0.00115 -0.00200 -0.00315 2.03858 R40 2.64214 -0.00041 0.00059 -0.00051 0.00008 2.64222 R41 2.04082 -0.00007 -0.00080 -0.00132 -0.00212 2.03870 R42 2.64221 -0.00006 0.00059 0.00057 0.00116 2.64337 R43 2.69734 0.00027 -0.00071 0.00004 -0.00067 2.69668 R44 2.60967 0.00033 -0.00089 -0.00019 -0.00108 2.60859 R45 2.04131 -0.00011 -0.00068 -0.00135 -0.00202 2.03929 R46 2.04016 0.00005 -0.00074 -0.00077 -0.00151 2.03865 A1 1.54883 0.00074 -0.00103 0.00237 0.00130 1.55013 A2 1.90516 0.00025 0.00761 0.01210 0.01971 1.92487 A3 1.79266 -0.00149 0.00264 -0.00534 -0.00271 1.78995 A4 1.78965 -0.00162 0.00344 -0.00599 -0.00251 1.78714 A5 1.91242 0.00103 -0.00063 0.00522 0.00454 1.91696 A6 2.10703 -0.00074 0.00386 0.00149 0.00524 2.11227 A7 2.25418 -0.00027 -0.00260 -0.00407 -0.00680 2.24738 A8 1.95419 0.00031 -0.00289 -0.00128 -0.00416 1.95003 A9 2.00545 0.00183 -0.00434 0.00623 0.00188 2.00733 A10 2.15281 -0.00086 0.00221 -0.00259 -0.00038 2.15243 A11 2.12490 -0.00097 0.00212 -0.00368 -0.00156 2.12334 A12 1.92441 0.00025 -0.00110 -0.00005 -0.00113 1.92328 A13 2.22125 -0.00037 0.00213 -0.00018 0.00193 2.22318 A14 2.13752 0.00012 -0.00103 0.00021 -0.00084 2.13667 A15 1.93250 0.00021 -0.00241 -0.00192 -0.00432 1.92817 A16 1.88205 -0.00037 0.00267 -0.00345 -0.00077 1.88128 A17 1.91705 -0.00006 -0.00138 -0.00073 -0.00211 1.91494 A18 1.92995 0.00007 0.00237 0.00308 0.00544 1.93539 A19 1.88384 0.00012 -0.00035 0.00374 0.00337 1.88721 A20 1.91872 0.00002 -0.00094 -0.00075 -0.00170 1.91702 A21 1.82936 -0.00013 -0.00058 0.00082 0.00009 1.82945 A22 1.94504 0.00050 0.00354 0.01530 0.01878 1.96382 A23 1.96447 -0.00004 0.00411 0.00083 0.00490 1.96938 A24 1.91371 0.00067 0.00086 0.00928 0.00990 1.92360 A25 1.96625 -0.00039 -0.00659 -0.01659 -0.02317 1.94307 A26 1.84687 -0.00055 -0.00122 -0.00873 -0.00998 1.83689 A27 2.08849 0.00091 -0.00148 0.00428 0.00266 2.09114 A28 2.11656 0.00012 0.00395 0.00668 0.01048 2.12703 A29 2.07399 -0.00101 -0.00218 -0.00850 -0.01084 2.06315 A30 2.07480 -0.00050 -0.00290 -0.00871 -0.01202 2.06278 A31 2.13169 0.00059 0.00014 0.00572 0.00591 2.13760 A32 2.07448 -0.00008 0.00335 0.00389 0.00731 2.08179 A33 2.06560 -0.00047 -0.00234 -0.00540 -0.00768 2.05792 A34 2.09290 -0.00042 0.00102 -0.00079 0.00028 2.09318 A35 2.12362 0.00089 0.00191 0.00639 0.00796 2.13158 A36 2.05898 0.00241 0.00760 0.02599 0.03358 2.09256 A37 2.07091 -0.00137 -0.00393 -0.01494 -0.01901 2.05190 A38 2.15183 -0.00104 -0.00296 -0.01066 -0.01377 2.13806 A39 2.11318 -0.00588 -0.01668 -0.05444 -0.07056 2.04262 A40 2.05762 -0.00219 -0.00479 -0.01909 -0.02425 2.03337 A41 2.10918 -0.00191 -0.00738 -0.02080 -0.02856 2.08062 A42 2.11510 0.00412 0.01242 0.04143 0.05396 2.16906 A43 2.23122 -0.00054 0.00075 -0.00262 -0.00189 2.22933 A44 2.04486 -0.00024 -0.00068 -0.00373 -0.00443 2.04043 A45 2.00704 0.00077 0.00003 0.00637 0.00638 2.01342 A46 1.97204 -0.00051 0.00295 0.00114 0.00406 1.97610 A47 2.19065 -0.00018 0.00012 -0.00104 -0.00093 2.18972 A48 2.11898 0.00069 -0.00327 -0.00031 -0.00360 2.11538 A49 1.95092 0.00019 0.00207 0.00349 0.00553 1.95645 A50 2.09889 -0.00003 -0.00234 -0.00274 -0.00509 2.09381 A51 2.23327 -0.00016 0.00025 -0.00059 -0.00035 2.23292 A52 1.99875 -0.00072 -0.00109 -0.00561 -0.00669 1.99206 A53 2.09399 0.00074 0.00221 0.00716 0.00937 2.10336 A54 2.19043 -0.00002 -0.00111 -0.00160 -0.00272 2.18771 A55 2.11936 0.00024 -0.00250 -0.00187 -0.00437 2.11499 A56 2.08188 -0.00036 0.00064 -0.00131 -0.00066 2.08122 A57 2.08194 0.00013 0.00186 0.00318 0.00503 2.08698 A58 2.10454 -0.00011 -0.00121 -0.00221 -0.00341 2.10113 A59 2.10574 0.00014 0.00181 0.00343 0.00524 2.11098 A60 2.07288 -0.00003 -0.00060 -0.00122 -0.00181 2.07106 A61 2.08887 -0.00006 -0.00121 -0.00187 -0.00308 2.08579 A62 2.10004 0.00003 -0.00123 -0.00146 -0.00269 2.09735 A63 2.09427 0.00003 0.00245 0.00333 0.00578 2.10005 A64 2.09758 0.00013 0.00286 0.00449 0.00736 2.10494 A65 2.09161 0.00009 -0.00106 -0.00089 -0.00194 2.08966 A66 2.09400 -0.00021 -0.00181 -0.00360 -0.00541 2.08858 A67 2.08853 -0.00007 -0.00208 -0.00319 -0.00528 2.08325 A68 2.09357 0.00005 0.00250 0.00359 0.00609 2.09966 A69 2.10109 0.00002 -0.00042 -0.00040 -0.00082 2.10027 A70 2.10490 -0.00001 -0.00021 -0.00040 -0.00062 2.10428 A71 2.07786 0.00012 0.00235 0.00414 0.00649 2.08435 A72 2.10042 -0.00011 -0.00213 -0.00374 -0.00587 2.09455 A73 3.14573 -0.00035 0.00262 -0.02426 -0.02164 3.12409 A74 3.14148 -0.00001 0.00009 -0.00096 -0.00088 3.14060 D1 -0.00934 0.00018 -0.00340 0.01144 0.00806 -0.00128 D2 3.07358 0.00020 -0.00775 0.00735 -0.00043 3.07315 D3 0.00520 -0.00019 0.00470 -0.01111 -0.00643 -0.00123 D4 3.13263 -0.00001 0.00264 0.00047 0.00309 3.13571 D5 -2.87515 -0.00057 0.00155 -0.01268 -0.01115 -2.88630 D6 -0.80651 0.00040 0.00404 0.00673 0.01071 -0.79580 D7 1.26522 0.00002 0.00762 0.00669 0.01439 1.27961 D8 0.00124 0.00015 -0.00148 0.00677 0.00532 0.00656 D9 3.13501 0.00007 -0.00177 0.00083 -0.00094 3.13407 D10 -0.01186 -0.00009 0.00134 -0.00261 -0.00127 -0.01313 D11 3.13380 -0.00001 0.00253 0.00364 0.00615 3.13995 D12 -0.01641 0.00007 -0.00009 0.00572 0.00566 -0.01075 D13 -3.02294 -0.00008 -0.00405 -0.01250 -0.01671 -3.03965 D14 0.00943 -0.00014 0.00097 -0.00786 -0.00692 0.00251 D15 -3.12448 -0.00005 0.00125 -0.00203 -0.00078 -3.12526 D16 0.01863 0.00004 -0.00089 -0.00191 -0.00281 0.01582 D17 -3.12679 -0.00004 -0.00201 -0.00780 -0.00979 -3.13658 D18 3.01039 0.00018 0.00422 0.01898 0.02311 3.03350 D19 -0.13504 0.00009 0.00310 0.01308 0.01613 -0.11890 D20 1.74318 0.00006 0.00936 0.01591 0.02525 1.76843 D21 -0.37036 0.00008 0.00620 0.01548 0.02167 -0.34869 D22 -2.46109 0.00030 0.00652 0.01888 0.02540 -2.43569 D23 -1.23406 -0.00023 0.00419 -0.00720 -0.00301 -1.23707 D24 2.93559 -0.00021 0.00103 -0.00762 -0.00659 2.92900 D25 0.84486 0.00002 0.00135 -0.00422 -0.00286 0.84199 D26 0.01093 -0.00011 0.00106 -0.00845 -0.00740 0.00353 D27 -3.07470 -0.00010 0.00511 -0.00451 0.00060 -3.07411 D28 -0.00700 -0.00004 0.00268 -0.00018 0.00248 -0.00452 D29 3.14152 0.00007 0.00056 0.00648 0.00703 -3.13464 D30 1.20049 0.00064 -0.00494 0.04605 0.04108 1.24157 D31 -0.88923 -0.00021 -0.00922 0.02286 0.01363 -0.87560 D32 -2.94103 0.00028 -0.00413 0.03796 0.03389 -2.90714 D33 -2.99774 0.00036 -0.00162 0.04250 0.04083 -2.95691 D34 1.19572 -0.00049 -0.00590 0.01930 0.01338 1.20911 D35 -0.85608 0.00000 -0.00081 0.03440 0.03364 -0.82243 D36 -0.89836 0.00051 -0.00159 0.04575 0.04413 -0.85424 D37 -2.98808 -0.00034 -0.00586 0.02255 0.01668 -2.97141 D38 1.24330 0.00015 -0.00077 0.03765 0.03694 1.28024 D39 -0.04512 -0.00057 0.01672 -0.15542 -0.13872 -0.18383 D40 -3.08773 -0.00082 0.01349 -0.18427 -0.17095 3.02450 D41 1.97229 -0.00004 0.01858 -0.13986 -0.12110 1.85118 D42 -1.07033 -0.00029 0.01535 -0.16871 -0.15334 -1.22367 D43 -2.18588 -0.00046 0.01042 -0.15978 -0.14929 -2.33517 D44 1.05469 -0.00071 0.00719 -0.18863 -0.18152 0.87316 D45 0.10286 -0.00033 0.00351 -0.01053 -0.00705 0.09582 D46 -3.02543 -0.00028 -0.00309 -0.01336 -0.01646 -3.04189 D47 -1.96109 0.00015 0.00594 -0.00062 0.00543 -1.95567 D48 1.19380 0.00020 -0.00066 -0.00346 -0.00398 1.18982 D49 2.23121 -0.00009 0.00947 0.00304 0.01239 2.24360 D50 -0.89708 -0.00005 0.00287 0.00020 0.00298 -0.89411 D51 -3.08017 -0.00001 -0.00533 -0.01333 -0.01867 -3.09883 D52 -0.01093 0.00006 0.00334 0.00150 0.00483 -0.00610 D53 -0.03514 0.00029 -0.00181 0.01566 0.01358 -0.02156 D54 3.03410 0.00037 0.00687 0.03049 0.03707 3.07117 D55 0.04968 -0.00036 -0.00122 -0.01971 -0.02106 0.02862 D56 3.13728 0.00015 0.00328 0.01200 0.01515 -3.13076 D57 -2.99374 -0.00071 -0.00446 -0.04903 -0.05352 -3.04726 D58 0.09386 -0.00020 0.00004 -0.01732 -0.01732 0.07655 D59 3.12550 0.00016 -0.00779 -0.00229 -0.01015 3.11535 D60 -0.06580 0.00007 0.00322 0.00235 0.00539 -0.06041 D61 0.05386 0.00006 -0.01602 -0.01673 -0.03285 0.02101 D62 -3.13743 -0.00004 -0.00501 -0.01208 -0.01731 3.12844 D63 -3.08363 -0.00025 0.00978 -0.00962 0.00004 -3.08360 D64 0.11409 -0.00023 -0.00128 -0.01675 -0.01807 0.09602 D65 0.10842 -0.00016 -0.00126 -0.01421 -0.01559 0.09283 D66 -2.97704 -0.00014 -0.01231 -0.02134 -0.03370 -3.01074 D67 -0.04937 0.00015 -0.00100 0.01154 0.01050 -0.03887 D68 3.03329 0.00013 0.01059 0.01895 0.02946 3.06275 D69 3.03512 0.00052 0.00641 0.03673 0.04298 3.07810 D70 -0.05090 -0.00001 0.00165 0.00395 0.00563 -0.04526 D71 0.09543 0.00007 0.00169 0.00607 0.00773 0.10316 D72 -3.10946 0.00006 -0.00283 0.00169 -0.00115 -3.11061 D73 -3.05922 0.00002 0.00816 0.00879 0.01694 -3.04227 D74 0.01908 0.00000 0.00363 0.00441 0.00807 0.02715 D75 -0.00024 0.00018 -0.00529 0.00912 0.00381 0.00358 D76 3.13398 0.00007 -0.00300 0.00207 -0.00093 3.13305 D77 -3.12632 -0.00002 -0.00302 -0.00355 -0.00659 -3.13291 D78 0.00790 -0.00013 -0.00074 -0.01060 -0.01133 -0.00343 D79 -3.05213 -0.00011 -0.00046 -0.01059 -0.01105 -3.06318 D80 0.08887 -0.00009 -0.00029 -0.00884 -0.00914 0.07973 D81 0.09721 0.00001 -0.00283 -0.00314 -0.00596 0.09125 D82 -3.04498 0.00003 -0.00267 -0.00139 -0.00405 -3.04903 D83 -3.13907 0.00001 -0.00032 0.00064 0.00032 -3.13874 D84 0.00993 -0.00000 -0.00100 -0.00106 -0.00207 0.00786 D85 0.00312 -0.00001 -0.00048 -0.00111 -0.00159 0.00153 D86 -3.13107 -0.00002 -0.00116 -0.00281 -0.00398 -3.13505 D87 3.13963 -0.00002 0.00053 -0.00074 -0.00022 3.13941 D88 -0.00125 -0.00000 0.00058 0.00030 0.00088 -0.00036 D89 -0.00255 0.00000 0.00068 0.00097 0.00166 -0.00089 D90 3.13976 0.00002 0.00074 0.00201 0.00276 -3.14066 D91 -0.00144 0.00001 -0.00004 0.00045 0.00041 -0.00103 D92 -3.14039 -0.00000 -0.00023 -0.00051 -0.00074 -3.14112 D93 3.13289 0.00002 0.00064 0.00214 0.00278 3.13566 D94 -0.00606 0.00001 0.00045 0.00118 0.00163 -0.00443 D95 -0.00084 -0.00000 0.00037 0.00037 0.00073 -0.00011 D96 -3.14149 -0.00001 0.00005 -0.00033 -0.00028 3.14142 D97 3.13812 0.00001 0.00055 0.00131 0.00186 3.13998 D98 -0.00253 0.00001 0.00024 0.00062 0.00086 -0.00168 D99 0.00140 -0.00000 -0.00017 -0.00050 -0.00066 0.00074 D100 -3.14114 -0.00001 -0.00029 -0.00071 -0.00100 3.14105 D101 -3.14113 0.00000 0.00015 0.00020 0.00035 -3.14078 D102 -0.00049 -0.00000 0.00003 -0.00001 0.00001 -0.00048 D103 0.00031 0.00000 -0.00036 -0.00018 -0.00054 -0.00024 D104 3.14117 -0.00001 -0.00042 -0.00123 -0.00164 3.13953 D105 -3.14033 0.00001 -0.00024 0.00003 -0.00021 -3.14054 D106 0.00053 -0.00001 -0.00029 -0.00102 -0.00131 -0.00078 Item Value Threshold Converged? Maximum Force 0.005879 0.000002 NO RMS Force 0.000902 0.000001 NO Maximum Displacement 0.573844 0.000006 NO RMS Displacement 0.092019 0.000004 NO Predicted change in Energy=-1.275599D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.224672 5.325678 7.776142 2 9 0 -0.008671 7.422934 1.263366 3 9 0 2.774207 10.065698 5.099493 4 8 0 2.748441 5.849376 5.083440 5 1 0 1.808858 5.645787 5.043708 6 7 0 4.840775 6.251855 1.493253 7 7 0 4.835675 8.229310 2.580006 8 7 0 4.695421 7.205672 3.451801 9 7 0 1.908336 7.714401 8.753314 10 7 0 -0.120337 9.199775 15.909448 11 6 0 4.920298 7.605696 1.422975 12 6 0 4.688959 6.039994 2.787857 13 6 0 4.440625 7.449722 4.849329 14 6 0 2.942791 7.238779 5.171030 15 6 0 2.055615 8.032523 4.157610 16 6 0 1.366183 7.350025 3.158495 17 6 0 0.633309 8.089045 2.249589 18 6 0 0.509874 9.474464 2.348125 19 6 0 1.222841 10.164742 3.316781 20 6 0 1.989982 9.422596 4.170268 21 6 0 2.599035 7.779817 6.490981 22 6 0 2.230095 7.080721 7.617897 23 6 0 1.787663 5.506336 9.379970 24 6 0 1.662153 6.856981 9.744476 25 6 0 1.282164 7.345520 11.075302 26 6 0 1.111509 6.465330 12.147903 27 6 0 0.750227 6.942863 13.393311 28 6 0 0.557049 8.315683 13.575002 29 6 0 0.726325 9.205848 12.509345 30 6 0 1.086608 8.716920 11.269722 31 6 0 0.183698 8.813944 14.859032 32 1 0 5.055923 8.143316 0.499643 33 1 0 4.583168 5.093456 3.286216 34 1 0 1.420819 6.278933 3.045352 35 1 0 -0.181848 9.966763 1.671086 36 1 0 2.632788 8.854892 6.603181 37 1 0 1.633874 4.637085 9.996766 38 1 0 1.262426 5.404338 12.024357 39 1 0 0.619896 6.260523 14.218725 40 1 0 0.575474 10.264432 12.654933 41 1 0 1.218109 9.393880 10.440112 42 1 0 4.742799 8.465055 5.067956 43 1 0 5.017194 6.755298 5.453703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.197399 0.000000 3 F 5.471218 5.426277 0.000000 4 O 2.792712 4.966963 4.216432 0.000000 5 H 2.782367 4.555508 4.524447 0.962207 0.000000 6 N 6.868514 4.994136 5.641016 4.174840 4.708032 7 N 6.499865 5.084434 3.737618 4.035816 4.680388 8 N 5.323430 5.192777 3.819123 2.879673 3.646869 9 N 2.600179 7.736872 4.430433 4.201437 4.248557 10 N 9.309047 14.753893 11.224230 11.690061 11.593831 11 C 7.268260 4.934938 4.916716 4.604413 5.160620 12 C 5.609452 5.128774 5.021577 3.011917 3.679572 13 C 4.241255 5.714550 3.111730 2.340812 3.196585 14 C 3.310930 4.900498 2.832845 1.405662 1.959499 15 C 4.522097 3.606872 2.353151 2.470486 2.557844 16 C 5.114455 2.342446 3.622828 2.804995 2.579616 17 C 6.380550 1.352213 4.075850 4.185763 3.893395 18 C 7.043885 2.377891 3.612034 5.063042 4.859248 19 C 6.656283 3.640144 2.365292 4.906213 4.873053 20 C 5.462796 4.055039 1.375518 3.765242 3.880720 21 C 2.795458 5.852816 2.681823 2.393763 2.696862 22 C 1.762171 6.746054 3.943159 2.865025 2.977066 23 C 1.672088 8.531086 6.331156 4.415987 4.338555 24 C 2.556493 8.662631 5.753989 4.890864 4.856514 25 C 3.981525 9.896784 6.733191 6.347506 6.288611 26 C 4.652981 10.983849 8.087477 7.277746 7.185230 27 C 6.028422 12.163140 9.090435 8.616411 8.515807 28 C 6.734083 12.356918 8.933789 9.109968 9.026536 29 C 6.301109 11.410129 7.735571 8.396364 8.341561 30 C 5.000081 10.148951 6.537501 7.018162 6.979739 31 C 8.154809 13.667993 10.174783 10.532273 10.441214 32 H 8.300753 5.172266 5.482737 5.621194 6.117974 33 H 5.076994 5.532032 5.593166 2.677247 3.330262 34 H 4.892366 2.554928 4.515611 2.470000 2.131871 35 H 8.037582 2.582109 4.527917 6.097839 5.831666 36 H 3.741357 6.127106 1.935749 3.369884 3.661853 37 H 2.398827 9.312958 7.399559 5.181957 5.057754 38 H 4.356540 11.022221 8.483366 7.112147 7.006165 39 H 6.704932 13.022581 10.113397 9.388993 9.272134 40 H 7.135387 11.755133 7.871378 9.030063 8.987985 41 H 4.965901 9.465848 5.603123 6.602981 6.596844 42 H 4.850869 6.175548 2.537402 3.289299 4.069014 43 H 3.903295 6.577536 4.014375 2.470835 3.419433 6 7 8 9 10 6 N 0.000000 7 N 2.256409 0.000000 8 N 2.183301 1.351862 0.000000 9 N 7.965345 6.851582 6.011047 0.000000 10 N 15.528346 14.254048 13.504109 7.584992 0.000000 11 C 1.357994 1.317108 2.080077 7.925755 15.420991 12 C 1.320580 2.204048 1.341517 6.791332 14.327935 13 C 3.585840 2.431799 1.441376 4.660863 12.090960 14 C 4.254692 3.358209 2.455312 3.758866 11.337631 15 C 4.245785 3.202545 2.854894 4.609055 12.008453 16 C 4.006469 3.625625 3.345248 5.632823 12.969893 17 C 4.652964 4.217668 4.327402 6.638109 13.725649 18 C 5.465593 4.507408 4.887158 6.788222 13.578737 19 C 5.632529 4.164289 4.564333 6.002496 12.700809 20 C 5.034583 3.471431 3.570762 4.891718 11.929436 21 C 5.686593 4.527728 3.736454 2.366326 9.905493 22 C 6.709242 5.786938 4.842500 1.339496 8.874950 23 C 8.489852 7.933755 6.818063 2.298437 7.740545 24 C 8.862984 7.955134 6.994287 1.333483 6.831752 25 C 10.279858 9.250870 8.353901 2.433063 5.364162 26 C 11.290463 10.417566 9.434761 3.703828 4.810806 27 C 12.602438 11.630709 10.698937 4.844178 3.490340 28 C 12.983773 11.798476 10.992609 5.043431 2.586524 29 C 12.124729 10.790373 10.089278 4.210621 3.503937 30 C 10.758702 9.476520 8.742271 2.830652 4.818394 31 C 14.383904 13.143712 12.372029 6.439189 1.159602 32 H 2.147365 2.093756 3.118393 8.843888 16.290238 33 H 2.150108 3.224294 2.121668 6.626707 14.082997 34 H 3.755774 3.960019 3.427398 5.905851 13.281245 35 H 6.249712 5.387060 5.880673 7.720101 14.259138 36 H 6.145109 4.629255 4.111639 2.539415 9.711089 37 H 9.230461 8.841037 7.668590 3.330372 7.671715 38 H 11.154686 10.485435 9.408453 4.056268 5.604579 39 H 13.407219 12.534301 11.551185 5.800393 3.470690 40 H 12.604629 11.126329 10.536965 4.847867 3.494212 41 H 10.150975 8.730651 8.106568 2.478376 5.634071 42 H 4.205515 2.500820 2.049451 4.709515 11.904951 43 H 3.996215 3.234779 2.077014 4.633823 11.903458 11 12 13 14 15 11 C 0.000000 12 C 2.089937 0.000000 13 C 3.463280 2.509715 0.000000 14 C 4.253596 3.188370 1.546446 0.000000 15 C 3.983317 3.575038 2.550765 1.563372 0.000000 16 C 3.963474 3.590876 3.510135 2.558978 1.392605 17 C 4.392629 4.575657 4.654356 3.819879 2.380481 18 C 4.878528 5.427126 5.080000 4.345821 2.782578 19 C 4.879181 5.413620 4.480420 3.867522 2.438619 20 C 4.408570 4.542855 3.218541 2.584265 1.391679 21 C 5.577029 4.594333 2.489063 1.467365 2.409105 22 C 6.774204 5.518915 3.561962 2.553444 3.593043 23 C 8.805366 7.222068 5.598363 4.695833 5.807449 24 C 8.967912 7.630437 5.659833 4.764683 5.722742 25 C 10.318485 9.054966 6.982083 6.134289 6.994617 26 C 11.438154 10.029433 8.082155 7.254555 8.197085 27 C 12.693218 11.349205 9.320707 8.514740 9.390930 28 C 12.931117 11.773443 9.590069 8.802172 9.540082 29 C 11.960664 10.965055 8.692287 7.914098 8.537867 30 C 10.624990 9.596088 7.353684 6.544032 7.210376 31 C 14.297652 13.179736 10.962513 10.195642 10.891975 32 H 1.077020 3.129624 4.447407 5.206282 4.732319 33 H 3.145897 1.074936 2.831188 3.293292 3.973156 34 H 4.079063 3.286964 3.707331 2.784997 2.171442 35 H 5.627441 6.355427 6.148494 5.427235 3.863978 36 H 5.798941 5.167997 2.884229 2.181509 2.643906 37 H 9.650031 7.954248 6.502683 5.636470 6.767762 38 H 11.428705 9.872089 8.109598 7.290877 8.332000 39 H 13.565919 12.135512 10.188118 9.392210 10.316361 40 H 12.333015 11.494601 9.153658 8.412347 8.909363 41 H 9.910224 9.047229 6.739526 5.948295 6.482633 42 H 3.749118 3.329065 1.081670 2.180461 2.869978 43 H 4.120598 2.779592 1.086243 2.148675 3.475933 16 17 18 19 20 16 C 0.000000 17 C 1.381797 0.000000 18 C 2.429651 1.394392 0.000000 19 C 2.822805 2.407273 1.386759 0.000000 20 C 2.389217 2.703317 2.348108 1.366648 0.000000 21 C 3.579121 4.684987 4.939603 4.202061 2.907813 22 C 4.550290 5.690797 6.038183 5.387517 4.174707 23 C 6.502583 7.671065 8.174694 7.666944 6.520661 24 C 6.611039 7.664843 7.930004 7.242205 6.145050 25 C 7.917255 8.880712 9.016233 8.255070 7.245326 26 C 9.036426 10.041999 10.269006 9.575320 8.553350 27 C 10.261415 11.203122 11.334147 10.589632 9.630711 28 C 10.492417 11.327937 11.286619 10.444778 9.577451 29 C 9.554679 10.320779 10.167074 9.255767 8.437062 30 C 8.230344 9.053314 8.972256 8.084802 7.191406 31 C 11.850903 12.638262 12.532576 11.667391 10.857384 32 H 4.616598 4.756550 5.084820 5.168650 4.950761 33 H 3.931591 5.064537 6.055160 6.083640 5.123242 34 H 1.078437 2.128360 3.395197 3.900305 3.387034 35 H 3.384687 2.127198 1.085920 2.172708 3.355425 36 H 3.966708 4.851618 4.795428 3.808422 2.579641 37 H 7.361634 8.540252 9.119502 8.680215 7.548245 38 H 9.077444 10.156256 10.524340 9.923955 8.852257 39 H 11.138790 12.108009 12.298482 11.595639 10.622962 40 H 9.965005 10.630467 10.337245 9.361095 8.642862 41 H 7.564470 8.314399 8.123320 7.164920 6.317242 42 H 4.036195 4.997248 5.131670 4.283183 3.049710 43 H 4.353338 5.591392 6.111825 5.530629 4.233874 21 22 23 24 25 21 C 0.000000 22 C 1.376515 0.000000 23 C 3.764744 2.404025 0.000000 24 C 3.509217 2.212454 1.404585 0.000000 25 C 4.789443 3.594766 2.551917 1.467706 0.000000 26 C 5.995113 4.706474 3.006378 2.496610 1.397973 27 C 7.194494 5.963591 4.387117 3.762045 2.412106 28 C 7.391902 6.309621 5.196647 4.245233 2.777680 29 C 6.462299 5.541096 4.960425 3.746659 2.413764 30 C 5.099212 4.161795 3.790843 2.473257 1.398849 31 C 8.770835 7.721777 6.597962 5.672232 4.204700 32 H 6.485720 7.732008 9.823207 9.931730 11.257100 33 H 4.628589 5.315039 6.717079 7.304209 8.754330 34 H 3.938681 4.712320 6.392094 6.728346 8.101663 35 H 5.978916 7.036425 9.121474 8.845943 9.871856 36 H 1.081441 2.083146 4.431436 3.847274 4.909406 37 H 4.806124 3.462059 1.076887 2.234365 2.936420 38 H 6.168280 4.812851 2.697974 2.732730 2.160852 39 H 8.120547 6.843712 5.034484 4.632599 3.390711 40 H 6.947116 6.184296 5.902057 4.611113 3.393331 41 H 4.484171 3.786781 4.069557 2.667760 2.145542 42 H 2.662757 3.838263 6.006689 5.826330 7.022647 43 H 2.823664 3.543665 5.235012 5.447694 6.775042 26 27 28 29 30 26 C 0.000000 27 C 1.381884 0.000000 28 C 2.401634 1.398200 0.000000 29 C 2.790958 2.429623 1.398812 0.000000 30 C 2.416915 2.787482 2.399112 1.380405 0.000000 31 C 3.705002 2.443407 1.427020 2.443166 3.702405 32 H 12.411930 13.646493 13.828760 12.810438 11.492567 33 H 9.615818 10.966545 11.508758 10.809862 9.438845 34 H 9.109712 10.390898 10.759553 9.930575 8.584623 35 H 11.121893 12.141800 12.040567 10.902827 9.762424 36 H 6.226415 7.301080 7.294226 6.216152 4.917959 37 H 2.871017 4.199282 5.243607 5.292476 4.308709 38 H 1.078769 2.122131 3.373127 3.869638 3.401997 39 H 2.138208 1.078834 2.154533 3.407088 3.866306 40 H 3.870089 3.407134 2.155108 1.079144 2.138893 41 H 3.391802 3.866236 3.380392 2.135166 1.078806 42 H 8.204317 9.357844 9.482228 8.488528 7.203685 43 H 7.755693 9.015518 9.395914 8.613875 7.288590 31 32 33 34 35 31 C 0.000000 32 H 15.178286 0.000000 33 H 12.927778 4.158140 0.000000 34 H 12.145772 4.813578 3.385827 0.000000 35 H 13.243283 5.668464 7.004509 4.249382 0.000000 36 H 8.611550 6.605384 5.380952 4.556598 5.786536 37 H 6.571971 10.686413 7.344255 7.145853 10.050834 38 H 4.563381 12.438314 9.353026 9.022890 11.405783 39 H 2.668375 14.540855 11.687144 11.202057 13.108099 40 H 2.667481 13.127248 11.426875 10.437570 11.013948 41 H 4.575280 10.728730 8.999750 8.026609 8.898533 42 H 10.806123 4.590321 3.816774 4.461570 6.168145 43 H 10.773158 5.144978 2.765519 4.354421 7.186914 36 37 38 39 40 36 H 0.000000 37 H 5.504921 0.000000 38 H 6.570645 2.199495 0.000000 39 H 8.293311 4.635585 2.441546 0.000000 40 H 6.545461 6.312932 4.948742 4.298687 0.000000 41 H 4.124787 4.795468 4.292813 4.945069 2.465010 42 H 2.638377 6.972226 8.358978 10.275936 8.841187 43 H 3.378607 6.047569 7.687449 9.818689 9.159729 41 42 43 41 H 0.000000 42 H 6.492011 0.000000 43 H 6.801429 1.774081 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): 0.3406661 0.0587729 0.0556638 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 2824.3991943753 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 = 2824.3639710831 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.89D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= 0.050947 -0.011491 0.008937 Rot= 0.999998 -0.000095 0.000101 -0.002100 Ang= -0.24 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 3.77D-15 for 1473. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 941 289. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1473. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3211 1098. Error on total polarization charges = 0.01014 SCF Done: E(RPW6B95D3) = -1756.80423353 A.U. after 14 cycles NFock= 14 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 -0.000172665 -0.000679118 -0.001280866 2 9 -0.000151230 0.001462440 0.001826198 3 9 0.005136914 0.005821284 -0.003464432 4 8 0.003067171 -0.000158139 -0.000720338 5 1 -0.003522887 0.000925597 -0.001367276 6 7 -0.000630371 -0.000413620 0.001406432 7 7 -0.000826711 0.001057783 0.001175150 8 7 0.000645626 0.001790742 0.001120782 9 7 -0.000606783 -0.001926378 0.002009277 10 7 0.000388951 0.000213529 -0.001525888 11 6 0.000269949 -0.002244799 0.001855332 12 6 0.000985394 0.000324275 -0.003728905 13 6 -0.001293875 -0.000069317 -0.003432285 14 6 -0.002023478 0.003477035 -0.001356759 15 6 0.001605291 0.000542204 0.002296781 16 6 0.000033784 -0.001002604 0.000157789 17 6 -0.000167530 0.001436183 -0.001904147 18 6 0.000804085 -0.002324818 -0.001124641 19 6 -0.001279972 -0.000236297 -0.000397090 20 6 -0.001986089 -0.003206604 -0.001391565 21 6 -0.000253779 -0.002559967 0.006603449 22 6 0.002061054 0.001578025 -0.003507644 23 6 -0.000378167 -0.000635661 0.002207848 24 6 -0.000413896 0.000994780 0.000164470 25 6 0.000120787 -0.000760884 -0.000274929 26 6 -0.000218219 0.002002734 -0.000270532 27 6 0.000107346 0.001310176 -0.000995292 28 6 -0.000179544 0.000986197 0.000334805 29 6 0.000195527 -0.002254794 0.000165787 30 6 0.000242210 -0.000875004 -0.000280599 31 6 -0.000651485 -0.000761709 0.002770606 32 1 -0.000105070 0.000071368 -0.000146634 33 1 -0.000328846 -0.000881872 -0.000136133 34 1 0.000777367 -0.000945642 0.000453237 35 1 -0.000101262 0.000137579 -0.000288523 36 1 -0.001115748 -0.003452164 0.001347676 37 1 -0.000201509 0.000037091 0.000850301 38 1 0.000252547 -0.000828495 -0.000386047 39 1 -0.000197335 0.000089229 0.000846194 40 1 -0.000174752 0.000384373 0.000538858 41 1 0.000274678 -0.000125647 -0.000902553 42 1 -0.000501635 0.002321183 -0.000067055 43 1 0.000514157 -0.000620276 0.000819159 ------------------------------------------------------------------- Cartesian Forces: Max 0.006603449 RMS 0.001645378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014013701 RMS 0.002281419 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= 1.72D-03 DEPred=-1.28D-03 R=-1.35D+00 Trust test=-1.35D+00 RLast= 4.32D-01 DXMaxT set to 2.21D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00775 0.01183 0.01203 0.01215 Eigenvalues --- 0.01447 0.01522 0.01605 0.01643 0.01716 Eigenvalues --- 0.01717 0.01756 0.01842 0.01872 0.01989 Eigenvalues --- 0.02060 0.02111 0.02122 0.02126 0.02183 Eigenvalues --- 0.02191 0.02224 0.02225 0.02225 0.02252 Eigenvalues --- 0.02255 0.02258 0.02266 0.02271 0.02287 Eigenvalues --- 0.02349 0.02361 0.02491 0.02496 0.02551 Eigenvalues --- 0.02586 0.03218 0.04560 0.05500 0.05788 Eigenvalues --- 0.07071 0.07534 0.08859 0.09468 0.12625 Eigenvalues --- 0.15987 0.15994 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16013 0.16118 Eigenvalues --- 0.16298 0.16934 0.19342 0.22001 0.22040 Eigenvalues --- 0.22105 0.22977 0.23457 0.23509 0.23668 Eigenvalues --- 0.23819 0.24061 0.24468 0.24861 0.24964 Eigenvalues --- 0.24985 0.24987 0.24998 0.24998 0.25000 Eigenvalues --- 0.26245 0.27821 0.28019 0.28417 0.32708 Eigenvalues --- 0.34644 0.34907 0.35445 0.35497 0.35789 Eigenvalues --- 0.35872 0.35891 0.35944 0.35954 0.35972 Eigenvalues --- 0.36025 0.36295 0.36313 0.36363 0.37946 Eigenvalues --- 0.40117 0.41287 0.42126 0.42483 0.42961 Eigenvalues --- 0.43725 0.44199 0.45002 0.46078 0.46223 Eigenvalues --- 0.46986 0.47178 0.47274 0.47515 0.47993 Eigenvalues --- 0.48927 0.48998 0.52055 0.52276 0.52692 Eigenvalues --- 0.54076 0.54212 0.54497 0.56238 0.57433 Eigenvalues --- 0.60290 0.63933 1.28819 RFO step: Lambda=-1.74245554D-03 EMin= 2.27408774D-03 Quartic linear search produced a step of -0.70261. Iteration 1 RMS(Cart)= 0.10649626 RMS(Int)= 0.00594605 Iteration 2 RMS(Cart)= 0.01078683 RMS(Int)= 0.00006628 Iteration 3 RMS(Cart)= 0.00009640 RMS(Int)= 0.00005140 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33002 0.00158 0.00990 -0.01456 -0.00465 3.32537 R2 3.15979 0.00272 0.02022 -0.02764 -0.00742 3.15237 R3 2.55531 -0.00198 -0.01105 0.01566 0.00461 2.55992 R4 2.59935 0.00331 -0.01632 0.02921 0.01290 2.61225 R5 1.81831 0.00330 0.00434 -0.00366 0.00068 1.81899 R6 2.65632 -0.00056 0.00731 -0.01477 -0.00746 2.64886 R7 2.56624 -0.00074 -0.00020 -0.00069 -0.00088 2.56535 R8 2.49553 -0.00283 -0.00447 0.00197 -0.00249 2.49304 R9 2.55465 -0.00147 0.00151 -0.00610 -0.00459 2.55006 R10 2.48897 0.00030 -0.00074 0.00122 0.00050 2.48947 R11 2.53510 0.00204 0.00407 -0.00255 0.00150 2.53660 R12 2.72381 -0.00145 -0.00390 0.00386 -0.00004 2.72376 R13 2.53128 0.00167 -0.00599 0.01204 0.00604 2.53732 R14 2.51992 0.00003 0.00853 -0.01325 -0.00473 2.51519 R15 2.19133 -0.00141 -0.00072 0.00039 -0.00033 2.19100 R16 2.03527 0.00015 0.00061 -0.00128 -0.00067 2.03460 R17 2.03134 0.00075 0.00159 -0.00163 -0.00004 2.03130 R18 2.92236 -0.00081 -0.00396 0.00700 0.00304 2.92540 R19 2.04406 0.00202 0.00263 -0.00276 -0.00013 2.04393 R20 2.05270 0.00113 0.00232 -0.00099 0.00133 2.05403 R21 2.95434 0.00069 0.00363 -0.00882 -0.00520 2.94915 R22 2.77292 0.00512 0.00004 0.00438 0.00442 2.77734 R23 2.63164 0.00123 0.00083 0.00123 0.00212 2.63376 R24 2.62989 0.00357 0.00019 0.00009 0.00023 2.63012 R25 2.61122 0.00040 0.00163 -0.00244 -0.00071 2.61051 R26 2.03795 0.00093 0.00111 -0.00096 0.00016 2.03811 R27 2.63502 -0.00355 0.00356 -0.01183 -0.00824 2.62678 R28 2.62059 -0.00063 -0.01727 0.02734 0.01002 2.63062 R29 2.05209 0.00031 -0.00122 0.00240 0.00118 2.05328 R30 2.58259 0.00153 -0.00850 0.01583 0.00723 2.58982 R31 2.60124 0.00088 0.00721 -0.01053 -0.00332 2.59791 R32 2.04363 -0.00333 -0.00085 -0.00100 -0.00184 2.04179 R33 2.65428 -0.00025 -0.01361 0.02143 0.00782 2.66210 R34 2.03502 0.00049 0.00029 0.00051 0.00080 2.03582 R35 2.77356 -0.00022 0.00051 -0.00113 -0.00062 2.77295 R36 2.64179 -0.00072 -0.00067 -0.00001 -0.00067 2.64111 R37 2.64344 -0.00120 -0.00050 -0.00159 -0.00209 2.64136 R38 2.61138 0.00085 -0.00048 0.00258 0.00210 2.61348 R39 2.03858 0.00089 0.00221 -0.00187 0.00034 2.03892 R40 2.64222 -0.00105 -0.00006 -0.00188 -0.00193 2.64028 R41 2.03870 0.00061 0.00149 -0.00119 0.00030 2.03900 R42 2.64337 -0.00054 -0.00081 0.00025 -0.00056 2.64281 R43 2.69668 0.00100 0.00047 0.00120 0.00167 2.69835 R44 2.60859 0.00119 0.00076 0.00094 0.00170 2.61029 R45 2.03929 0.00048 0.00142 -0.00143 -0.00000 2.03928 R46 2.03865 0.00065 0.00106 -0.00029 0.00077 2.03942 A1 1.55013 0.00125 -0.00091 0.00602 0.00510 1.55523 A2 1.92487 -0.00288 -0.01385 0.01018 -0.00366 1.92121 A3 1.78995 -0.00065 0.00191 -0.01149 -0.00959 1.78036 A4 1.78714 -0.00143 0.00177 -0.01335 -0.01159 1.77554 A5 1.91696 0.00017 -0.00319 0.00916 0.00599 1.92295 A6 2.11227 -0.00100 -0.00368 -0.00143 -0.00506 2.10721 A7 2.24738 0.00082 0.00478 -0.00468 0.00017 2.24755 A8 1.95003 0.00221 0.00292 0.00218 0.00507 1.95510 A9 2.00733 0.00158 -0.00132 0.01464 0.01333 2.02066 A10 2.15243 -0.00080 0.00027 -0.00651 -0.00624 2.14619 A11 2.12334 -0.00078 0.00110 -0.00819 -0.00710 2.11624 A12 1.92328 0.00033 0.00080 0.00107 0.00185 1.92513 A13 2.22318 -0.00069 -0.00135 -0.00275 -0.00409 2.21909 A14 2.13667 0.00036 0.00059 0.00162 0.00223 2.13891 A15 1.92817 0.00053 0.00304 -0.00128 0.00174 1.92991 A16 1.88128 0.00004 0.00054 -0.00777 -0.00725 1.87404 A17 1.91494 -0.00009 0.00148 0.00048 0.00195 1.91689 A18 1.93539 -0.00102 -0.00382 0.00055 -0.00328 1.93212 A19 1.88721 0.00013 -0.00237 0.00733 0.00496 1.89217 A20 1.91702 0.00042 0.00119 0.00066 0.00187 1.91889 A21 1.82945 0.00446 -0.00007 0.00155 0.00156 1.83101 A22 1.96382 -0.00404 -0.01319 0.00941 -0.00370 1.96013 A23 1.96938 -0.00519 -0.00345 -0.01276 -0.01618 1.95320 A24 1.92360 -0.00520 -0.00695 0.00859 0.00175 1.92536 A25 1.94307 -0.00021 0.01628 -0.01776 -0.00157 1.94150 A26 1.83689 0.00965 0.00701 0.01066 0.01767 1.85456 A27 2.09114 -0.01177 -0.00187 -0.00735 -0.00913 2.08201 A28 2.12703 0.01401 -0.00736 0.02424 0.01697 2.14400 A29 2.06315 -0.00233 0.00762 -0.01593 -0.00817 2.05497 A30 2.06278 0.00208 0.00844 -0.01071 -0.00207 2.06071 A31 2.13760 -0.00191 -0.00415 0.00673 0.00253 2.14013 A32 2.08179 -0.00013 -0.00513 0.00516 -0.00003 2.08176 A33 2.05792 0.00076 0.00540 -0.00598 -0.00066 2.05726 A34 2.09318 -0.00096 -0.00020 -0.00238 -0.00265 2.09054 A35 2.13158 0.00018 -0.00560 0.00825 0.00279 2.13437 A36 2.09256 -0.00042 -0.02359 0.03705 0.01348 2.10604 A37 2.05190 0.00020 0.01336 -0.02154 -0.00814 2.04376 A38 2.13806 0.00023 0.00967 -0.01503 -0.00531 2.13276 A39 2.04262 0.00225 0.04958 -0.07609 -0.02673 2.01589 A40 2.03337 0.00682 0.01704 -0.02191 -0.00482 2.02855 A41 2.08062 -0.00508 0.02007 -0.03743 -0.01731 2.06332 A42 2.16906 -0.00181 -0.03791 0.05924 0.02119 2.19025 A43 2.22933 -0.00292 0.00133 -0.00869 -0.00736 2.22197 A44 2.04043 0.00342 0.00311 -0.00012 0.00300 2.04343 A45 2.01342 -0.00050 -0.00448 0.00882 0.00434 2.01776 A46 1.97610 -0.00257 -0.00285 -0.00285 -0.00571 1.97039 A47 2.18972 0.00123 0.00065 -0.00028 0.00038 2.19011 A48 2.11538 0.00135 0.00253 0.00303 0.00557 2.12095 A49 1.95645 -0.00094 -0.00389 0.00321 -0.00071 1.95574 A50 2.09381 0.00121 0.00358 -0.00121 0.00236 2.09616 A51 2.23292 -0.00027 0.00025 -0.00191 -0.00167 2.23125 A52 1.99206 0.00006 0.00470 -0.00856 -0.00389 1.98817 A53 2.10336 -0.00019 -0.00658 0.01027 0.00370 2.10705 A54 2.18771 0.00014 0.00191 -0.00183 0.00009 2.18780 A55 2.11499 0.00130 0.00307 -0.00006 0.00301 2.11800 A56 2.08122 -0.00058 0.00046 -0.00320 -0.00273 2.07848 A57 2.08698 -0.00071 -0.00354 0.00326 -0.00028 2.08670 A58 2.10113 0.00054 0.00240 -0.00227 0.00013 2.10125 A59 2.11098 -0.00059 -0.00368 0.00369 0.00000 2.11099 A60 2.07106 0.00004 0.00128 -0.00141 -0.00013 2.07093 A61 2.08579 0.00056 0.00217 -0.00169 0.00047 2.08626 A62 2.09735 0.00035 0.00189 -0.00086 0.00103 2.09838 A63 2.10005 -0.00092 -0.00406 0.00256 -0.00150 2.09854 A64 2.10494 -0.00135 -0.00517 0.00406 -0.00111 2.10383 A65 2.08966 0.00018 0.00137 -0.00060 0.00077 2.09043 A66 2.08858 0.00117 0.00380 -0.00346 0.00034 2.08893 A67 2.08325 0.00100 0.00371 -0.00273 0.00098 2.08423 A68 2.09966 -0.00100 -0.00428 0.00288 -0.00141 2.09825 A69 2.10027 0.00000 0.00057 -0.00015 0.00043 2.10070 A70 2.10428 -0.00005 0.00043 -0.00063 -0.00019 2.10409 A71 2.08435 -0.00068 -0.00456 0.00419 -0.00037 2.08398 A72 2.09455 0.00073 0.00412 -0.00357 0.00056 2.09511 A73 3.12409 0.00160 0.01521 -0.01549 -0.00028 3.12381 A74 3.14060 0.00005 0.00062 -0.00077 -0.00015 3.14045 D1 -0.00128 -0.00019 -0.00566 0.01763 0.01196 0.01068 D2 3.07315 0.00010 0.00030 0.01612 0.01642 3.08957 D3 -0.00123 0.00015 0.00451 -0.01806 -0.01358 -0.01481 D4 3.13571 0.00009 -0.00217 0.00090 -0.00126 3.13445 D5 -2.88630 0.00255 0.00784 -0.00312 0.00475 -2.88155 D6 -0.79580 -0.00313 -0.00752 0.01336 0.00584 -0.78996 D7 1.27961 0.00282 -0.01011 0.02482 0.01467 1.29429 D8 0.00656 -0.00026 -0.00374 0.00884 0.00510 0.01166 D9 3.13407 0.00011 0.00066 0.00346 0.00413 3.13820 D10 -0.01313 0.00016 0.00089 -0.00328 -0.00236 -0.01548 D11 3.13995 -0.00017 -0.00432 0.00294 -0.00135 3.13859 D12 -0.01075 -0.00013 -0.00398 0.00759 0.00358 -0.00716 D13 -3.03965 -0.00003 0.01174 -0.01817 -0.00634 -3.04598 D14 0.00251 0.00025 0.00486 -0.01034 -0.00547 -0.00297 D15 -3.12526 -0.00011 0.00055 -0.00507 -0.00453 -3.12978 D16 0.01582 -0.00001 0.00198 -0.00261 -0.00064 0.01518 D17 -3.13658 0.00029 0.00688 -0.00849 -0.00163 -3.13822 D18 3.03350 -0.00027 -0.01624 0.02610 0.00992 3.04342 D19 -0.11890 0.00003 -0.01134 0.02021 0.00892 -0.10998 D20 1.76843 -0.00063 -0.01774 0.01624 -0.00151 1.76692 D21 -0.34869 0.00027 -0.01523 0.02125 0.00601 -0.34268 D22 -2.43569 -0.00021 -0.01785 0.02479 0.00694 -2.42875 D23 -1.23707 -0.00043 0.00212 -0.01590 -0.01377 -1.25084 D24 2.92900 0.00047 0.00463 -0.01089 -0.00625 2.92275 D25 0.84199 -0.00000 0.00201 -0.00734 -0.00532 0.83668 D26 0.00353 0.00018 0.00520 -0.01191 -0.00670 -0.00317 D27 -3.07411 -0.00010 -0.00042 -0.01035 -0.01076 -3.08487 D28 -0.00452 -0.00007 -0.00175 -0.00205 -0.00378 -0.00830 D29 -3.13464 -0.00016 -0.00494 0.00836 0.00343 -3.13121 D30 1.24157 -0.00048 -0.02886 0.05767 0.02884 1.27041 D31 -0.87560 0.00447 -0.00957 0.04096 0.03139 -0.84422 D32 -2.90714 -0.00407 -0.02381 0.03325 0.00941 -2.89773 D33 -2.95691 -0.00074 -0.02869 0.04748 0.01883 -2.93808 D34 1.20911 0.00421 -0.00940 0.03077 0.02138 1.23048 D35 -0.82243 -0.00433 -0.02364 0.02306 -0.00060 -0.82303 D36 -0.85424 -0.00076 -0.03100 0.05328 0.02230 -0.83194 D37 -2.97141 0.00419 -0.01172 0.03657 0.02485 -2.94656 D38 1.28024 -0.00435 -0.02595 0.02887 0.00287 1.28311 D39 -0.18383 0.00286 0.09746 0.06219 0.15966 -0.02417 D40 3.02450 0.00451 0.12011 0.04551 0.16576 -3.09293 D41 1.85118 0.00255 0.08509 0.07552 0.16045 2.01163 D42 -1.22367 0.00421 0.10774 0.05884 0.16655 -1.05712 D43 -2.33517 0.00518 0.10489 0.06517 0.17002 -2.16515 D44 0.87316 0.00684 0.12754 0.04848 0.17612 1.04928 D45 0.09582 0.00144 0.00495 -0.01238 -0.00736 0.08845 D46 -3.04189 0.00138 0.01156 -0.01510 -0.00349 -3.04537 D47 -1.95567 -0.00067 -0.00381 0.00612 0.00223 -1.95343 D48 1.18982 -0.00073 0.00280 0.00340 0.00611 1.19592 D49 2.24360 -0.00012 -0.00870 -0.00112 -0.00980 2.23380 D50 -0.89411 -0.00018 -0.00209 -0.00385 -0.00592 -0.90003 D51 -3.09883 -0.00021 0.01312 -0.01182 0.00128 -3.09756 D52 -0.00610 0.00048 -0.00339 0.01667 0.01327 0.00716 D53 -0.02156 -0.00116 -0.00954 0.00578 -0.00355 -0.02510 D54 3.07117 -0.00047 -0.02605 0.03427 0.00844 3.07962 D55 0.02862 0.00383 0.01480 0.01108 0.02600 0.05462 D56 -3.13076 -0.00125 -0.01064 0.00339 -0.00721 -3.13797 D57 -3.04726 0.00582 0.03761 -0.00563 0.03206 -3.01520 D58 0.07655 0.00074 0.01217 -0.01332 -0.00114 0.07540 D59 3.11535 0.00112 0.00713 0.01511 0.02230 3.13765 D60 -0.06041 0.00052 -0.00379 0.01162 0.00794 -0.05246 D61 0.02101 0.00051 0.02308 -0.01251 0.01065 0.03166 D62 3.12844 -0.00009 0.01216 -0.01600 -0.00371 3.12473 D63 -3.08360 -0.00016 -0.00003 -0.02033 -0.02026 -3.10386 D64 0.09602 -0.00057 0.01270 -0.03382 -0.02107 0.07495 D65 0.09283 0.00042 0.01095 -0.01671 -0.00568 0.08715 D66 -3.01074 0.00001 0.02368 -0.03020 -0.00649 -3.01722 D67 -0.03887 -0.00074 -0.00737 0.00760 0.00028 -0.03859 D68 3.06275 -0.00031 -0.02070 0.02172 0.00110 3.06385 D69 3.07810 -0.00500 -0.03020 -0.00090 -0.03090 3.04720 D70 -0.04526 0.00009 -0.00396 0.00680 0.00278 -0.04249 D71 0.10316 -0.00037 -0.00543 0.00377 -0.00165 0.10151 D72 -3.11061 -0.00020 0.00081 0.00193 0.00275 -3.10786 D73 -3.04227 -0.00031 -0.01191 0.00644 -0.00548 -3.04775 D74 0.02715 -0.00014 -0.00567 0.00460 -0.00107 0.02607 D75 0.00358 -0.00009 -0.00268 0.01579 0.01311 0.01668 D76 3.13305 0.00000 0.00065 0.00488 0.00553 3.13858 D77 -3.13291 -0.00003 0.00463 -0.00504 -0.00041 -3.13331 D78 -0.00343 0.00006 0.00796 -0.01595 -0.00799 -0.01142 D79 -3.06318 0.00005 0.00776 -0.01659 -0.00883 -3.07201 D80 0.07973 -0.00001 0.00642 -0.01462 -0.00819 0.07154 D81 0.09125 -0.00005 0.00419 -0.00490 -0.00072 0.09053 D82 -3.04903 -0.00010 0.00285 -0.00293 -0.00008 -3.04911 D83 -3.13874 -0.00004 -0.00023 0.00064 0.00041 -3.13833 D84 0.00786 -0.00000 0.00145 -0.00134 0.00011 0.00798 D85 0.00153 0.00001 0.00112 -0.00134 -0.00022 0.00130 D86 -3.13505 0.00005 0.00280 -0.00333 -0.00053 -3.13558 D87 3.13941 0.00003 0.00015 -0.00106 -0.00090 3.13851 D88 -0.00036 0.00002 -0.00062 0.00049 -0.00013 -0.00049 D89 -0.00089 -0.00003 -0.00117 0.00089 -0.00028 -0.00117 D90 -3.14066 -0.00004 -0.00194 0.00243 0.00049 -3.14017 D91 -0.00103 0.00000 -0.00029 0.00079 0.00050 -0.00053 D92 -3.14112 0.00002 0.00052 -0.00047 0.00005 -3.14108 D93 3.13566 -0.00003 -0.00195 0.00274 0.00080 3.13646 D94 -0.00443 -0.00002 -0.00114 0.00148 0.00034 -0.00409 D95 -0.00011 -0.00001 -0.00051 0.00023 -0.00028 -0.00040 D96 3.14142 0.00001 0.00020 -0.00043 -0.00024 3.14118 D97 3.13998 -0.00003 -0.00131 0.00148 0.00017 3.14016 D98 -0.00168 -0.00001 -0.00060 0.00082 0.00022 -0.00145 D99 0.00074 0.00000 0.00046 -0.00068 -0.00021 0.00053 D100 3.14105 0.00002 0.00070 -0.00075 -0.00005 3.14100 D101 -3.14078 -0.00002 -0.00025 -0.00002 -0.00026 -3.14105 D102 -0.00048 -0.00000 -0.00001 -0.00009 -0.00010 -0.00058 D103 -0.00024 0.00002 0.00038 0.00011 0.00049 0.00026 D104 3.13953 0.00003 0.00115 -0.00143 -0.00028 3.13925 D105 -3.14054 0.00000 0.00015 0.00019 0.00033 -3.14021 D106 -0.00078 0.00001 0.00092 -0.00136 -0.00044 -0.00122 Item Value Threshold Converged? Maximum Force 0.014014 0.000002 NO RMS Force 0.002281 0.000001 NO Maximum Displacement 0.674253 0.000006 NO RMS Displacement 0.111157 0.000004 NO Predicted change in Energy=-1.453180D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.235236 5.351838 7.763841 2 9 0 -0.294494 7.328574 1.518075 3 9 0 3.084067 10.083548 4.742694 4 8 0 2.757807 5.882592 5.112541 5 1 0 1.816713 5.685081 5.069327 6 7 0 4.871773 6.300561 1.490205 7 7 0 4.857354 8.275194 2.601178 8 7 0 4.711387 7.240701 3.455275 9 7 0 1.923563 7.726344 8.765051 10 7 0 -0.155465 9.151168 15.920599 11 6 0 4.946258 7.655192 1.442231 12 6 0 4.710885 6.080076 2.780920 13 6 0 4.456960 7.471455 4.855104 14 6 0 2.956142 7.268755 5.175935 15 6 0 2.072975 8.041192 4.146909 16 6 0 1.240534 7.324389 3.289174 17 6 0 0.509740 8.029679 2.352783 18 6 0 0.533878 9.417800 2.283989 19 6 0 1.386107 10.154508 3.101793 20 6 0 2.137090 9.421883 3.983545 21 6 0 2.616457 7.811428 6.498870 22 6 0 2.247450 7.105565 7.619382 23 6 0 1.776617 5.512534 9.359651 24 6 0 1.664424 6.863052 9.744381 25 6 0 1.276944 7.336516 11.078134 26 6 0 1.081952 6.446107 12.137607 27 6 0 0.713113 6.913771 13.385776 28 6 0 0.536518 8.285684 13.582682 29 6 0 0.730109 9.185471 12.529712 30 6 0 1.098253 8.706914 11.287353 31 6 0 0.155246 8.774064 14.869161 32 1 0 5.083530 8.202298 0.525148 33 1 0 4.603340 5.128058 3.268300 34 1 0 1.173536 6.248133 3.308899 35 1 0 -0.161190 9.891434 1.596141 36 1 0 2.650819 8.885232 6.613648 37 1 0 1.611219 4.636927 9.965090 38 1 0 1.219109 5.384456 12.002619 39 1 0 0.563740 6.224026 14.201964 40 1 0 0.591764 10.244025 12.687414 41 1 0 1.248198 9.392106 10.467151 42 1 0 4.761583 8.485519 5.075872 43 1 0 5.033763 6.772153 5.454875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.022579 0.000000 3 F 5.677757 5.422428 0.000000 4 O 2.753937 4.932301 4.229806 0.000000 5 H 2.747111 4.446308 4.589050 0.962567 0.000000 6 N 6.870947 5.267628 5.299583 4.214840 4.745769 7 N 6.486494 5.348902 3.316743 4.054576 4.695311 8 N 5.316283 5.368363 3.519574 2.899563 3.661182 9 N 2.595736 7.589247 4.804429 4.175669 4.223335 10 N 9.310374 14.518053 11.675164 11.661254 11.560854 11 C 7.253815 5.251468 4.500858 4.626295 5.179885 12 C 5.611476 5.311059 4.745828 3.047945 3.710668 13 C 4.229608 5.807968 2.953050 2.340487 3.194984 14 C 3.300232 4.893890 2.850811 1.401714 1.953889 15 C 4.510116 3.608809 2.355523 2.461908 2.543183 16 C 4.990295 2.343741 3.622747 2.775890 2.487621 17 C 6.279149 1.354651 4.069055 4.156928 3.819022 18 C 7.032457 2.374382 3.604430 5.044230 4.830834 19 C 6.746952 3.649450 2.362342 4.916700 4.902284 20 C 5.555677 4.046367 1.382343 3.766497 3.904517 21 C 2.791964 5.789224 2.909526 2.379558 2.684127 22 C 1.759709 6.613408 4.224174 2.835556 2.950609 23 C 1.668162 8.311307 6.627208 4.374656 4.293980 24 C 2.555804 8.469131 6.115868 4.859087 4.823581 25 C 3.980177 9.688354 7.137904 6.316260 6.254946 26 C 4.653742 10.744664 8.480812 7.244141 7.147001 27 C 6.030145 11.917620 9.506407 8.584318 8.478853 28 C 6.734390 12.131009 9.373777 9.080323 8.993290 29 C 6.298863 11.214011 8.184455 8.368691 8.312087 30 C 4.996439 9.963853 6.976470 6.989936 6.950648 31 C 8.156198 13.436637 10.622526 10.503598 10.408604 32 H 8.284720 5.538271 5.032360 5.642181 6.136614 33 H 5.086047 5.647507 5.388776 2.715978 3.364411 34 H 4.666590 2.555291 4.518440 2.428304 1.956990 35 H 8.024420 2.567512 4.524311 6.079179 5.802458 36 H 3.739054 6.087932 2.263655 3.358662 3.649880 37 H 2.397080 9.068008 7.688197 5.139414 5.010924 38 H 4.358993 10.770156 8.846810 7.077352 6.965490 39 H 6.708505 12.760785 10.522630 9.356715 9.233931 40 H 7.132746 11.577540 8.328019 9.005139 8.962127 41 H 4.960433 9.312573 6.051273 6.577800 6.572804 42 H 4.840203 6.289703 2.340676 3.285071 4.063835 43 H 3.896199 6.648182 3.908178 2.467486 3.417570 6 7 8 9 10 6 N 0.000000 7 N 2.265756 0.000000 8 N 2.184283 1.349431 0.000000 9 N 7.977982 6.848482 6.016771 0.000000 10 N 15.544625 14.258424 13.517412 7.586458 0.000000 11 C 1.357526 1.317371 2.068651 7.922465 15.423640 12 C 1.319260 2.207330 1.342314 6.803616 14.344480 13 C 3.586867 2.426210 1.441354 4.665914 12.105415 14 C 4.265168 3.355131 2.458118 3.762627 11.343428 15 C 4.233337 3.193245 2.842598 4.631273 12.034025 16 C 4.179762 3.802467 3.475833 5.532932 12.838958 17 C 4.770873 4.361620 4.414954 6.573286 13.630328 18 C 5.400427 4.483147 4.854200 6.840791 13.656625 19 C 5.440588 3.978944 4.435394 6.185251 12.950093 20 C 4.841270 3.259705 3.415206 5.077721 12.158221 21 C 5.697008 4.519812 3.738707 2.371269 9.911984 22 C 6.715797 5.775986 4.840355 1.342694 8.880804 23 C 8.492889 7.924657 6.816237 2.296976 7.747170 24 C 8.873269 7.950742 6.998532 1.330982 6.833238 25 C 10.291957 9.249823 8.361372 2.433194 5.366025 26 C 11.302703 10.418382 9.443890 3.704247 4.812441 27 C 12.616461 11.633390 10.710179 4.845262 3.490802 28 C 12.998583 11.800981 11.003904 5.044435 2.587230 29 C 12.138650 10.790669 10.098421 4.210232 3.504787 30 C 10.770984 9.474537 8.749055 2.829250 4.820388 31 C 14.400011 13.147703 12.384927 6.440871 1.159427 32 H 2.143077 2.089586 3.106253 8.837869 16.290099 33 H 2.146729 3.227080 2.123651 6.644288 14.103627 34 H 4.121572 4.263844 3.677365 5.702390 13.009567 35 H 6.183552 5.367319 5.850194 7.773486 14.343574 36 H 6.153278 4.619616 4.114091 2.549600 9.724468 37 H 9.231607 8.831850 7.666053 3.328986 7.679038 38 H 11.166560 10.487149 9.418001 4.057406 5.606080 39 H 13.422140 12.538766 11.564079 5.802249 3.469743 40 H 12.619306 11.126711 10.546262 4.847405 3.493733 41 H 10.162358 8.726226 8.111019 2.475484 5.636348 42 H 4.200380 2.485461 2.044120 4.716010 11.925961 43 H 3.995905 3.230146 2.078909 4.641238 11.921374 11 12 13 14 15 11 C 0.000000 12 C 2.080501 0.000000 13 C 3.452662 2.510508 0.000000 14 C 4.248582 3.198152 1.548055 0.000000 15 C 3.964850 3.559561 2.551377 1.560621 0.000000 16 C 4.153675 3.721555 3.580386 2.550740 1.393726 17 C 4.544451 4.651223 4.706779 3.812358 2.379648 18 C 4.825395 5.369798 5.078333 4.341556 2.781068 19 C 4.655685 5.268597 4.438808 3.885184 2.455639 20 C 4.179821 4.386161 3.153662 2.593955 1.391800 21 C 5.569738 4.605145 2.490983 1.469706 2.424848 22 C 6.763347 5.525473 3.557674 2.549374 3.600543 23 C 8.793358 7.225768 5.595761 4.688183 5.801260 24 C 8.962344 7.640927 5.663341 4.764853 5.734685 25 C 10.315815 9.067212 6.989764 6.136794 7.012283 26 C 11.436163 10.042446 8.091777 7.256322 8.208390 27 C 12.693207 11.363987 9.332725 8.518138 9.406219 28 C 12.931894 11.788473 9.602263 8.806936 9.563174 29 C 11.960347 10.978570 8.702119 7.918779 8.566449 30 C 10.622603 9.607850 7.360781 6.547479 7.237348 31 C 14.299934 13.196097 10.976469 10.201451 10.917027 32 H 1.076666 3.119487 4.435678 5.198760 4.712383 33 H 3.136643 1.074915 2.833881 3.306798 3.957404 34 H 4.438209 3.580481 3.829901 2.775820 2.174008 35 H 5.577678 6.298196 6.148532 5.423203 3.862811 36 H 5.790129 5.177120 2.890222 2.184774 2.670413 37 H 9.636988 7.956312 6.499596 5.627729 6.756735 38 H 11.426709 9.885146 8.119496 7.291877 8.336637 39 H 13.567074 12.151534 10.201815 9.395969 10.328795 40 H 12.333605 11.508443 9.163622 8.418125 8.943528 41 H 9.906649 9.057477 6.743895 5.951693 6.515419 42 H 3.731876 3.324986 1.081601 2.179483 2.879065 43 H 4.109591 2.780873 1.086946 2.154282 3.476708 16 17 18 19 20 16 C 0.000000 17 C 1.381420 0.000000 18 C 2.427370 1.390034 0.000000 19 C 2.840049 2.417423 1.392062 0.000000 20 C 2.384417 2.691818 2.336406 1.370475 0.000000 21 C 3.525979 4.655741 4.968178 4.306265 3.024933 22 C 4.451120 5.622338 6.062110 5.517842 4.312404 23 C 6.357743 7.552297 8.176827 7.801359 6.656986 24 C 6.485539 7.571659 7.966324 7.418565 6.321254 25 C 7.789055 8.786399 9.067572 8.460201 7.444582 26 C 8.893329 9.928640 10.306557 9.771933 8.743986 27 C 10.118703 11.091147 11.382089 10.803499 9.834647 28 C 10.362241 11.232848 11.355270 10.680044 9.797766 29 C 9.439900 10.244720 10.250235 9.500264 8.664436 30 C 8.118035 8.979506 9.049002 8.317558 7.411881 31 C 11.720730 12.543504 12.607312 11.911826 11.083502 32 H 4.814476 4.928449 5.026958 4.911330 4.704191 33 H 4.016562 5.100504 5.994270 5.970219 5.003089 34 H 1.078520 2.128072 3.392107 3.917633 3.384712 35 H 3.379483 2.118675 1.086546 2.174930 3.346978 36 H 3.934115 4.844704 4.848815 3.942548 2.733012 37 H 7.206089 8.406619 9.111352 8.809042 7.677970 38 H 8.926810 10.030939 10.544628 10.099801 9.024913 39 H 10.988988 11.986091 12.338526 11.804185 10.822098 40 H 9.862662 10.569515 10.436342 9.618894 8.878135 41 H 7.469864 8.261022 8.214320 7.405996 6.544323 42 H 4.115617 5.069632 5.151432 4.251629 2.992979 43 H 4.402705 5.627711 6.107613 5.502974 4.192446 21 22 23 24 25 21 C 0.000000 22 C 1.374757 0.000000 23 C 3.764879 2.405819 0.000000 24 C 3.512709 2.216833 1.408724 0.000000 25 C 4.794735 3.599747 2.555341 1.467380 0.000000 26 C 6.001180 4.712496 3.011836 2.498129 1.397617 27 C 7.201248 5.970115 4.393654 3.763951 2.412847 28 C 7.398071 6.315134 5.202135 4.246011 2.778833 29 C 6.466634 5.544337 4.963359 3.744949 2.413450 30 C 5.102588 4.164010 3.792133 2.470048 1.397746 31 C 8.777585 7.727904 6.604629 5.673884 4.206738 32 H 6.474920 7.718441 9.809126 9.923614 11.251897 33 H 4.645940 5.328477 6.726272 7.320318 8.771299 34 H 3.834297 4.524240 6.125064 6.483404 7.845781 35 H 6.006538 7.059890 9.121510 8.882442 9.924919 36 H 1.080467 2.083609 4.436198 3.855344 4.921147 37 H 4.806521 3.464290 1.077312 2.237672 2.939113 38 H 6.175275 4.820006 2.704164 2.735725 2.160684 39 H 8.128416 6.851450 5.042350 4.635721 3.391845 40 H 6.950898 6.186774 5.904650 4.609015 3.393061 41 H 4.485301 3.786365 4.069013 2.663035 2.144662 42 H 2.660994 3.833352 6.008280 5.832647 7.034917 43 H 2.830792 3.543980 5.238598 5.455324 6.786252 26 27 28 29 30 26 C 0.000000 27 C 1.382996 0.000000 28 C 2.402038 1.397177 0.000000 29 C 2.789562 2.427705 1.398513 0.000000 30 C 2.415460 2.786946 2.400316 1.381305 0.000000 31 C 3.706691 2.443836 1.427904 2.443920 3.704473 32 H 12.407499 13.643922 13.826839 12.807360 11.487477 33 H 9.633381 10.985716 11.528058 10.827662 9.455107 34 H 8.831402 10.109328 10.493237 9.687517 8.349072 35 H 11.159667 12.191241 12.113727 10.992533 9.844230 36 H 6.238974 7.314580 7.307336 6.227286 4.928060 37 H 2.876296 4.206151 5.249322 5.295553 4.310023 38 H 1.078951 2.123196 3.373374 3.868418 3.400726 39 H 2.139961 1.078992 2.152832 3.405034 3.865927 40 H 3.868689 3.404853 2.153986 1.079142 2.139957 41 H 3.390718 3.866113 3.381892 2.136650 1.079214 42 H 8.219914 9.376300 9.500365 8.503085 7.214673 43 H 7.770586 9.032566 9.411548 8.625477 7.297214 31 32 33 34 35 31 C 0.000000 32 H 15.177800 0.000000 33 H 12.948315 4.148062 0.000000 34 H 11.876738 5.182286 3.608292 0.000000 35 H 13.323727 5.613136 6.941658 4.241306 0.000000 36 H 8.625181 6.591988 5.396299 4.478618 5.839110 37 H 6.579184 10.671519 7.351258 6.862393 10.039452 38 H 4.564900 12.434079 9.370543 8.736635 11.424222 39 H 2.667342 14.539510 11.707456 10.910147 13.148467 40 H 2.666712 13.124989 11.444892 10.210884 11.122391 41 H 4.577577 10.722352 9.014573 7.818613 8.996139 42 H 10.826362 4.570881 3.816399 4.582813 6.190219 43 H 10.790567 5.133226 2.769372 4.447602 7.183821 36 37 38 39 40 36 H 0.000000 37 H 5.510084 0.000000 38 H 6.583786 2.205464 0.000000 39 H 8.307855 4.644049 2.443666 0.000000 40 H 6.555659 6.315844 4.947516 4.295933 0.000000 41 H 4.132040 4.795370 4.291825 4.945103 2.467031 42 H 2.641941 6.974304 8.375294 10.296689 8.855242 43 H 3.389141 6.051036 7.703910 9.838349 9.170325 41 42 43 41 H 0.000000 42 H 6.498589 0.000000 43 H 6.805700 1.775767 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): 0.3337940 0.0584235 0.0558275 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 2822.9025777349 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 = 2822.8673965820 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.88D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= 0.052064 -0.028122 0.018582 Rot= 0.999997 0.000532 -0.000475 -0.002284 Ang= 0.27 deg. B after Tr= 0.002293 -0.016902 0.009587 Rot= 1.000000 0.000630 -0.000558 -0.000211 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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 938. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3434 1154. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 938. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2807 1274. Error on total polarization charges = 0.01014 SCF Done: E(RPW6B95D3) = -1756.80587313 A.U. after 14 cycles NFock= 14 Conv=0.83D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000530008 -0.002722291 -0.002674575 2 9 0.001743955 0.002262168 0.001707627 3 9 -0.001088740 -0.003226671 0.001369455 4 8 0.002436086 -0.003353057 -0.001879748 5 1 -0.002342632 0.000391289 -0.000793647 6 7 -0.001272894 0.002429567 0.002732706 7 7 -0.001079596 -0.003029825 -0.001944309 8 7 0.000015077 -0.000923073 0.005919801 9 7 -0.000095312 -0.000268703 -0.000337858 10 7 0.000336856 0.000330871 -0.001263153 11 6 0.001836801 0.001921044 -0.004386319 12 6 0.000763381 -0.000444481 -0.001075121 13 6 -0.000531884 0.000379831 -0.002553284 14 6 0.001589640 0.004496559 -0.001279936 15 6 -0.000410638 -0.001671556 0.000377810 16 6 -0.000701765 0.000337443 0.001026660 17 6 -0.001648558 -0.002678674 -0.001397365 18 6 -0.000222093 0.003946920 -0.000798343 19 6 -0.001888066 -0.008560089 -0.001010219 20 6 0.004316410 0.005321305 0.002817637 21 6 -0.000179910 0.002062021 -0.000055240 22 6 0.000694128 0.002977717 0.001256656 23 6 0.000348823 0.001400611 0.004518773 24 6 -0.000990157 -0.001911253 -0.001056153 25 6 0.000272707 -0.000794714 -0.000550946 26 6 -0.000339571 0.001654764 0.000544212 27 6 0.000342096 0.000238569 -0.001502228 28 6 -0.000262148 0.001590501 0.000554592 29 6 0.000359293 -0.001917904 -0.000591737 30 6 -0.000160078 0.000508108 0.000563394 31 6 -0.000473892 -0.001116814 0.001947457 32 1 0.000128397 0.000250806 -0.000659985 33 1 -0.000447403 -0.000704326 0.000537942 34 1 0.000141848 -0.000394706 -0.000995415 35 1 -0.000030702 0.000157266 -0.000016932 36 1 -0.000172732 0.000952028 -0.000393455 37 1 -0.000151629 0.000100027 0.000550863 38 1 0.000232702 -0.000719994 -0.000331925 39 1 -0.000130292 -0.000041269 0.000603386 40 1 -0.000137648 0.000419977 0.000392649 41 1 0.000226215 -0.000202511 -0.000584739 42 1 -0.000142945 0.001190122 0.000154068 43 1 -0.000353123 -0.000637600 0.000556944 ------------------------------------------------------------------- Cartesian Forces: Max 0.008560089 RMS 0.001825429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007028270 RMS 0.001353163 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 3 4 2 DE= 8.29D-05 DEPred=-1.45D-03 R=-5.70D-02 Trust test=-5.70D-02 RLast= 2.83D-01 DXMaxT set to 1.11D-01 ITU= -1 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.51488. Iteration 1 RMS(Cart)= 0.02475925 RMS(Int)= 0.00021683 Iteration 2 RMS(Cart)= 0.00035207 RMS(Int)= 0.00003138 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00003138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32537 0.00291 0.00965 0.00000 0.00966 3.33502 R2 3.15237 0.00367 0.01864 0.00000 0.01864 3.17101 R3 2.55992 -0.00326 -0.01047 0.00000 -0.01047 2.54945 R4 2.61225 -0.00154 -0.01860 0.00000 -0.01860 2.59365 R5 1.81899 0.00224 0.00283 0.00000 0.00283 1.82182 R6 2.64886 0.00304 0.00920 0.00000 0.00920 2.65806 R7 2.56535 -0.00066 0.00031 0.00000 0.00031 2.56567 R8 2.49304 0.00067 -0.00199 0.00000 -0.00199 2.49105 R9 2.55006 0.00238 0.00347 0.00000 0.00347 2.55352 R10 2.48947 0.00030 -0.00080 0.00000 -0.00079 2.48868 R11 2.53660 0.00010 0.00221 0.00000 0.00220 2.53880 R12 2.72376 -0.00103 -0.00284 0.00000 -0.00284 2.72093 R13 2.53732 -0.00047 -0.00750 0.00000 -0.00750 2.52982 R14 2.51519 0.00030 0.00869 0.00000 0.00868 2.52387 R15 2.19100 -0.00113 -0.00036 0.00000 -0.00036 2.19064 R16 2.03460 0.00071 0.00079 0.00000 0.00079 2.03540 R17 2.03130 0.00091 0.00119 0.00000 0.00119 2.03248 R18 2.92540 -0.00083 -0.00447 0.00000 -0.00447 2.92093 R19 2.04393 0.00111 0.00200 0.00000 0.00200 2.04593 R20 2.05403 0.00053 0.00102 0.00000 0.00102 2.05505 R21 2.94915 -0.00439 0.00533 0.00000 0.00533 2.95448 R22 2.77734 0.00256 -0.00225 0.00000 -0.00225 2.77510 R23 2.63376 0.00117 -0.00048 0.00000 -0.00043 2.63333 R24 2.63012 -0.00315 0.00002 0.00000 -0.00001 2.63011 R25 2.61051 0.00090 0.00156 0.00000 0.00164 2.61215 R26 2.03811 0.00037 0.00073 0.00000 0.00073 2.03884 R27 2.62678 0.00052 0.00685 0.00000 0.00688 2.63366 R28 2.63062 -0.00236 -0.01781 0.00000 -0.01787 2.61275 R29 2.05328 0.00010 -0.00150 0.00000 -0.00150 2.05177 R30 2.58982 -0.00140 -0.00995 0.00000 -0.01003 2.57979 R31 2.59791 0.00203 0.00699 0.00000 0.00699 2.60491 R32 2.04179 0.00090 0.00033 0.00000 0.00033 2.04211 R33 2.66210 -0.00186 -0.01400 0.00000 -0.01400 2.64810 R34 2.03582 0.00025 -0.00020 0.00000 -0.00020 2.03562 R35 2.77295 -0.00028 0.00069 0.00000 0.00069 2.77364 R36 2.64111 -0.00054 -0.00014 0.00000 -0.00014 2.64097 R37 2.64136 -0.00006 0.00071 0.00000 0.00071 2.64207 R38 2.61348 -0.00024 -0.00143 0.00000 -0.00143 2.61205 R39 2.03892 0.00078 0.00144 0.00000 0.00144 2.04037 R40 2.64028 -0.00016 0.00095 0.00000 0.00095 2.64124 R41 2.03900 0.00050 0.00094 0.00000 0.00094 2.03994 R42 2.64281 -0.00024 -0.00031 0.00000 -0.00031 2.64250 R43 2.69835 0.00038 -0.00052 0.00000 -0.00052 2.69783 R44 2.61029 0.00019 -0.00032 0.00000 -0.00032 2.60997 R45 2.03928 0.00049 0.00104 0.00000 0.00104 2.04033 R46 2.03942 0.00035 0.00038 0.00000 0.00038 2.03980 A1 1.55523 -0.00014 -0.00330 0.00000 -0.00328 1.55196 A2 1.92121 -0.00153 -0.00826 0.00000 -0.00826 1.91295 A3 1.78036 0.00306 0.00633 0.00000 0.00634 1.78670 A4 1.77554 0.00332 0.00726 0.00000 0.00725 1.78280 A5 1.92295 -0.00237 -0.00542 0.00000 -0.00539 1.91755 A6 2.10721 0.00181 -0.00009 0.00000 -0.00004 2.10717 A7 2.24755 0.00055 0.00341 0.00000 0.00347 2.25103 A8 1.95510 0.00114 -0.00047 0.00000 -0.00046 1.95463 A9 2.02066 -0.00367 -0.00783 0.00000 -0.00782 2.01283 A10 2.14619 0.00172 0.00341 0.00000 0.00341 2.14959 A11 2.11624 0.00197 0.00446 0.00000 0.00446 2.12070 A12 1.92513 -0.00032 -0.00037 0.00000 -0.00038 1.92475 A13 2.21909 0.00035 0.00111 0.00000 0.00112 2.22021 A14 2.13891 -0.00002 -0.00072 0.00000 -0.00071 2.13820 A15 1.92991 0.00013 0.00133 0.00000 0.00133 1.93124 A16 1.87404 0.00044 0.00413 0.00000 0.00413 1.87816 A17 1.91689 -0.00008 0.00008 0.00000 0.00008 1.91697 A18 1.93212 -0.00009 -0.00111 0.00000 -0.00111 1.93101 A19 1.89217 -0.00071 -0.00429 0.00000 -0.00429 1.88788 A20 1.91889 0.00032 -0.00009 0.00000 -0.00008 1.91881 A21 1.83101 -0.00105 -0.00085 0.00000 -0.00076 1.83025 A22 1.96013 -0.00024 -0.00777 0.00000 -0.00776 1.95237 A23 1.95320 0.00275 0.00581 0.00000 0.00585 1.95905 A24 1.92536 0.00106 -0.00600 0.00000 -0.00600 1.91936 A25 1.94150 -0.00011 0.01274 0.00000 0.01276 1.95426 A26 1.85456 -0.00232 -0.00396 0.00000 -0.00399 1.85057 A27 2.08201 0.00519 0.00333 0.00000 0.00334 2.08535 A28 2.14400 -0.00703 -0.01413 0.00000 -0.01413 2.12988 A29 2.05497 0.00185 0.00979 0.00000 0.00986 2.06483 A30 2.06071 -0.00068 0.00725 0.00000 0.00745 2.06816 A31 2.14013 0.00099 -0.00435 0.00000 -0.00438 2.13576 A32 2.08176 -0.00033 -0.00375 0.00000 -0.00378 2.07798 A33 2.05726 0.00108 0.00429 0.00000 0.00423 2.06149 A34 2.09054 -0.00064 0.00122 0.00000 0.00116 2.09170 A35 2.13437 -0.00044 -0.00554 0.00000 -0.00542 2.12895 A36 2.10604 -0.00204 -0.02423 0.00000 -0.02424 2.08180 A37 2.04376 0.00115 0.01398 0.00000 0.01400 2.05777 A38 2.13276 0.00089 0.00982 0.00000 0.00985 2.14261 A39 2.01589 0.00439 0.05010 0.00000 0.04990 2.06579 A40 2.02855 -0.00245 0.01497 0.00000 0.01502 2.04357 A41 2.06332 0.00556 0.02362 0.00000 0.02367 2.08698 A42 2.19025 -0.00307 -0.03869 0.00000 -0.03879 2.15145 A43 2.22197 0.00385 0.00476 0.00000 0.00476 2.22673 A44 2.04343 -0.00235 0.00074 0.00000 0.00074 2.04417 A45 2.01776 -0.00150 -0.00552 0.00000 -0.00552 2.01224 A46 1.97039 -0.00120 0.00085 0.00000 0.00086 1.97125 A47 2.19011 0.00239 0.00028 0.00000 0.00027 2.19038 A48 2.12095 -0.00118 -0.00102 0.00000 -0.00102 2.11993 A49 1.95574 -0.00072 -0.00248 0.00000 -0.00246 1.95328 A50 2.09616 0.00089 0.00141 0.00000 0.00142 2.09759 A51 2.23125 -0.00017 0.00104 0.00000 0.00106 2.23231 A52 1.98817 0.00093 0.00545 0.00000 0.00545 1.99362 A53 2.10705 -0.00074 -0.00673 0.00000 -0.00672 2.10033 A54 2.18780 -0.00018 0.00135 0.00000 0.00136 2.18916 A55 2.11800 0.00045 0.00070 0.00000 0.00070 2.11870 A56 2.07848 0.00000 0.00175 0.00000 0.00175 2.08023 A57 2.08670 -0.00045 -0.00245 0.00000 -0.00245 2.08425 A58 2.10125 0.00038 0.00169 0.00000 0.00169 2.10295 A59 2.11099 -0.00046 -0.00270 0.00000 -0.00270 2.10829 A60 2.07093 0.00008 0.00100 0.00000 0.00100 2.07194 A61 2.08626 0.00045 0.00134 0.00000 0.00134 2.08760 A62 2.09838 0.00014 0.00086 0.00000 0.00086 2.09924 A63 2.09854 -0.00060 -0.00220 0.00000 -0.00220 2.09634 A64 2.10383 -0.00093 -0.00322 0.00000 -0.00322 2.10061 A65 2.09043 -0.00004 0.00061 0.00000 0.00061 2.09104 A66 2.08893 0.00098 0.00261 0.00000 0.00261 2.09154 A67 2.08423 0.00065 0.00221 0.00000 0.00221 2.08645 A68 2.09825 -0.00067 -0.00241 0.00000 -0.00241 2.09584 A69 2.10070 0.00002 0.00020 0.00000 0.00020 2.10090 A70 2.10409 -0.00010 0.00042 0.00000 0.00042 2.10451 A71 2.08398 -0.00052 -0.00315 0.00000 -0.00315 2.08083 A72 2.09511 0.00062 0.00274 0.00000 0.00274 2.09784 A73 3.12381 0.00162 0.01129 0.00000 0.01129 3.13509 A74 3.14045 0.00005 0.00053 0.00000 0.00053 3.14098 D1 0.01068 -0.00067 -0.01031 0.00000 -0.01031 0.00037 D2 3.08957 -0.00049 -0.00823 0.00000 -0.00824 3.08132 D3 -0.01481 0.00072 0.01030 0.00000 0.01031 -0.00450 D4 3.13445 0.00018 -0.00094 0.00000 -0.00094 3.13352 D5 -2.88155 0.00048 0.00330 0.00000 0.00331 -2.87825 D6 -0.78996 0.00098 -0.00852 0.00000 -0.00853 -0.79849 D7 1.29429 -0.00024 -0.01497 0.00000 -0.01497 1.27932 D8 0.01166 -0.00068 -0.00536 0.00000 -0.00538 0.00628 D9 3.13820 -0.00006 -0.00164 0.00000 -0.00164 3.13656 D10 -0.01548 0.00038 0.00187 0.00000 0.00186 -0.01363 D11 3.13859 -0.00003 -0.00247 0.00000 -0.00246 3.13613 D12 -0.00716 -0.00033 -0.00476 0.00000 -0.00476 -0.01193 D13 -3.04598 -0.00021 0.01187 0.00000 0.01192 -3.03406 D14 -0.00297 0.00064 0.00638 0.00000 0.00640 0.00343 D15 -3.12978 0.00004 0.00273 0.00000 0.00273 -3.12705 D16 0.01518 -0.00008 0.00178 0.00000 0.00180 0.01698 D17 -3.13822 0.00031 0.00588 0.00000 0.00589 -3.13233 D18 3.04342 -0.00014 -0.01701 0.00000 -0.01700 3.02642 D19 -0.10998 0.00025 -0.01290 0.00000 -0.01291 -0.12288 D20 1.76692 0.00031 -0.01222 0.00000 -0.01221 1.75470 D21 -0.34268 0.00007 -0.01425 0.00000 -0.01424 -0.35692 D22 -2.42875 -0.00053 -0.01665 0.00000 -0.01664 -2.44539 D23 -1.25084 0.00062 0.00864 0.00000 0.00863 -1.24222 D24 2.92275 0.00038 0.00661 0.00000 0.00660 2.92935 D25 0.83668 -0.00023 0.00421 0.00000 0.00420 0.84088 D26 -0.00317 0.00041 0.00726 0.00000 0.00724 0.00407 D27 -3.08487 0.00009 0.00523 0.00000 0.00522 -3.07965 D28 -0.00830 0.00013 0.00067 0.00000 0.00065 -0.00765 D29 -3.13121 -0.00015 -0.00538 0.00000 -0.00540 -3.13661 D30 1.27041 -0.00165 -0.03600 0.00000 -0.03600 1.23441 D31 -0.84422 -0.00131 -0.02318 0.00000 -0.02317 -0.86738 D32 -2.89773 0.00095 -0.02229 0.00000 -0.02231 -2.92003 D33 -2.93808 -0.00108 -0.03072 0.00000 -0.03071 -2.96880 D34 1.23048 -0.00074 -0.01790 0.00000 -0.01788 1.21260 D35 -0.82303 0.00153 -0.01701 0.00000 -0.01702 -0.84005 D36 -0.83194 -0.00119 -0.03420 0.00000 -0.03420 -0.86614 D37 -2.94656 -0.00085 -0.02138 0.00000 -0.02137 -2.96793 D38 1.28311 0.00142 -0.02050 0.00000 -0.02051 1.26260 D39 -0.02417 0.00023 -0.01078 0.00000 -0.01080 -0.03498 D40 -3.09293 -0.00003 0.00267 0.00000 0.00270 -3.09023 D41 2.01163 -0.00054 -0.02026 0.00000 -0.02029 1.99135 D42 -1.05712 -0.00080 -0.00680 0.00000 -0.00679 -1.06390 D43 -2.16515 -0.00147 -0.01067 0.00000 -0.01069 -2.17584 D44 1.04928 -0.00173 0.00278 0.00000 0.00281 1.05209 D45 0.08845 0.00031 0.00742 0.00000 0.00739 0.09585 D46 -3.04537 0.00034 0.01027 0.00000 0.01024 -3.03514 D47 -1.95343 -0.00007 -0.00394 0.00000 -0.00392 -1.95735 D48 1.19592 -0.00003 -0.00110 0.00000 -0.00107 1.19485 D49 2.23380 0.00014 -0.00133 0.00000 -0.00133 2.23247 D50 -0.90003 0.00017 0.00152 0.00000 0.00152 -0.89851 D51 -3.09756 0.00026 0.00895 0.00000 0.00893 -3.08863 D52 0.00716 -0.00027 -0.00932 0.00000 -0.00934 -0.00217 D53 -0.02510 0.00012 -0.00516 0.00000 -0.00506 -0.03017 D54 3.07962 -0.00041 -0.02343 0.00000 -0.02333 3.05629 D55 0.05462 -0.00083 -0.00254 0.00000 -0.00254 0.05208 D56 -3.13797 0.00015 -0.00409 0.00000 -0.00407 3.14115 D57 -3.01520 -0.00123 0.01105 0.00000 0.01105 -3.00415 D58 0.07540 -0.00024 0.00951 0.00000 0.00952 0.08492 D59 3.13765 -0.00021 -0.00626 0.00000 -0.00620 3.13145 D60 -0.05246 -0.00006 -0.00687 0.00000 -0.00680 -0.05926 D61 0.03166 0.00028 0.01143 0.00000 0.01147 0.04313 D62 3.12473 0.00042 0.01082 0.00000 0.01087 3.13561 D63 -3.10386 -0.00002 0.01041 0.00000 0.01048 -3.09338 D64 0.07495 0.00013 0.02015 0.00000 0.02018 0.09513 D65 0.08715 -0.00022 0.01095 0.00000 0.01100 0.09816 D66 -3.01722 -0.00006 0.02069 0.00000 0.02070 -2.99652 D67 -0.03859 0.00017 -0.00555 0.00000 -0.00554 -0.04413 D68 3.06385 0.00001 -0.01574 0.00000 -0.01570 3.04815 D69 3.04720 0.00086 -0.00622 0.00000 -0.00621 3.04098 D70 -0.04249 0.00008 -0.00433 0.00000 -0.00435 -0.04684 D71 0.10151 -0.00012 -0.00313 0.00000 -0.00313 0.09839 D72 -3.10786 0.00009 -0.00083 0.00000 -0.00083 -3.10868 D73 -3.04775 -0.00016 -0.00590 0.00000 -0.00590 -3.05365 D74 0.02607 0.00005 -0.00360 0.00000 -0.00361 0.02246 D75 0.01668 -0.00066 -0.00871 0.00000 -0.00870 0.00798 D76 3.13858 -0.00037 -0.00237 0.00000 -0.00239 3.13619 D77 -3.13331 -0.00006 0.00360 0.00000 0.00362 -3.12969 D78 -0.01142 0.00022 0.00995 0.00000 0.00994 -0.00148 D79 -3.07201 0.00015 0.01023 0.00000 0.01024 -3.06177 D80 0.07154 0.00011 0.00892 0.00000 0.00893 0.08047 D81 0.09053 -0.00018 0.00344 0.00000 0.00343 0.09396 D82 -3.04911 -0.00021 0.00213 0.00000 0.00212 -3.04699 D83 -3.13833 0.00000 -0.00038 0.00000 -0.00038 -3.13871 D84 0.00798 0.00002 0.00101 0.00000 0.00101 0.00898 D85 0.00130 0.00003 0.00093 0.00000 0.00093 0.00224 D86 -3.13558 0.00005 0.00232 0.00000 0.00232 -3.13325 D87 3.13851 0.00000 0.00057 0.00000 0.00058 3.13909 D88 -0.00049 -0.00001 -0.00039 0.00000 -0.00039 -0.00088 D89 -0.00117 -0.00003 -0.00071 0.00000 -0.00071 -0.00188 D90 -3.14017 -0.00004 -0.00167 0.00000 -0.00167 3.14134 D91 -0.00053 -0.00001 -0.00047 0.00000 -0.00047 -0.00100 D92 -3.14108 0.00000 0.00036 0.00000 0.00036 -3.14072 D93 3.13646 -0.00003 -0.00184 0.00000 -0.00184 3.13462 D94 -0.00409 -0.00002 -0.00101 0.00000 -0.00101 -0.00511 D95 -0.00040 -0.00001 -0.00023 0.00000 -0.00023 -0.00062 D96 3.14118 -0.00000 0.00027 0.00000 0.00027 3.14145 D97 3.14016 -0.00003 -0.00105 0.00000 -0.00105 3.13911 D98 -0.00145 -0.00002 -0.00056 0.00000 -0.00056 -0.00201 D99 0.00053 0.00002 0.00045 0.00000 0.00045 0.00098 D100 3.14100 0.00002 0.00054 0.00000 0.00054 3.14154 D101 -3.14105 0.00001 -0.00005 0.00000 -0.00005 -3.14109 D102 -0.00058 0.00000 0.00005 0.00000 0.00005 -0.00053 D103 0.00026 0.00000 0.00003 0.00000 0.00003 0.00028 D104 3.13925 0.00002 0.00099 0.00000 0.00099 3.14024 D105 -3.14021 0.00000 -0.00006 0.00000 -0.00006 -3.14027 D106 -0.00122 0.00002 0.00090 0.00000 0.00090 -0.00032 Item Value Threshold Converged? Maximum Force 0.007028 0.000002 NO RMS Force 0.001353 0.000001 NO Maximum Displacement 0.098550 0.000006 NO RMS Displacement 0.024797 0.000004 NO Predicted change in Energy=-5.966051D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.235028 5.339710 7.764487 2 9 0 -0.249632 7.349388 1.485331 3 9 0 3.081059 10.095683 4.774916 4 8 0 2.768364 5.887992 5.095407 5 1 0 1.824342 5.696595 5.055294 6 7 0 4.849466 6.267039 1.499588 7 7 0 4.831076 8.254256 2.575731 8 7 0 4.711576 7.233683 3.453268 9 7 0 1.913533 7.715580 8.764848 10 7 0 -0.155949 9.171189 15.914766 11 6 0 4.912458 7.621151 1.423813 12 6 0 4.712019 6.062751 2.794597 13 6 0 4.459966 7.488134 4.847945 14 6 0 2.964875 7.278250 5.179326 15 6 0 2.076456 8.054778 4.153621 16 6 0 1.258834 7.343260 3.277789 17 6 0 0.530206 8.046808 2.337126 18 6 0 0.538122 9.439593 2.288034 19 6 0 1.384304 10.140951 3.126888 20 6 0 2.147270 9.437744 4.014051 21 6 0 2.615509 7.810215 6.502769 22 6 0 2.243723 7.098862 7.623438 23 6 0 1.781728 5.502548 9.371899 24 6 0 1.659095 6.847121 9.747092 25 6 0 1.272287 7.326891 11.079189 26 6 0 1.092911 6.443682 12.147314 27 6 0 0.725147 6.915567 13.393370 28 6 0 0.533196 8.286891 13.583476 29 6 0 0.711956 9.179353 12.521900 30 6 0 1.079077 8.696818 11.280965 31 6 0 0.153149 8.778830 14.868656 32 1 0 5.031380 8.154419 0.495591 33 1 0 4.618451 5.116620 3.297466 34 1 0 1.213953 6.265287 3.276381 35 1 0 -0.160665 9.928278 1.615919 36 1 0 2.639755 8.883724 6.624324 37 1 0 1.618860 4.628371 9.979897 38 1 0 1.243683 5.382355 12.018327 39 1 0 0.588310 6.230372 14.216217 40 1 0 0.562449 10.237818 12.673683 41 1 0 1.218704 9.376162 10.453842 42 1 0 4.756745 8.508842 5.053433 43 1 0 5.042224 6.802442 5.459028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045576 0.000000 3 F 5.680897 5.427431 0.000000 4 O 2.776517 4.927131 4.231449 0.000000 5 H 2.763288 4.447215 4.583659 0.964064 0.000000 6 N 6.851583 5.212723 5.339808 4.171880 4.703172 7 N 6.492860 5.274594 3.360034 4.025265 4.661578 8 N 5.320436 5.338515 3.549139 2.878121 3.642148 9 N 2.597852 7.602943 4.790362 4.187553 4.224339 10 N 9.317942 14.544288 11.637404 11.678592 11.572489 11 C 7.251052 5.169604 4.550519 4.591469 5.140820 12 C 5.599829 5.290330 4.779774 3.016963 3.685580 13 C 4.251152 5.788500 2.950599 2.341626 3.193606 14 C 3.312653 4.897317 2.848680 1.406583 1.953927 15 C 4.520519 3.609436 2.358077 2.461840 2.537242 16 C 5.009753 2.342736 3.624600 2.774927 2.488137 17 C 6.300083 1.349109 4.080142 4.156675 3.819257 18 C 7.048409 2.373572 3.616844 5.046700 4.829297 19 C 6.729263 3.627296 2.365803 4.886547 4.864635 20 C 5.555840 4.062116 1.372502 3.762423 3.896750 21 C 2.800017 5.796212 2.902685 2.387252 2.681142 22 C 1.764819 6.629928 4.218549 2.851735 2.955943 23 C 1.678026 8.350761 6.627021 4.405724 4.321175 24 C 2.556307 8.494245 6.107182 4.877353 4.833631 25 C 3.982839 9.713848 7.119110 6.333586 6.264977 26 C 4.661798 10.784276 8.464166 7.269479 7.168674 27 C 6.037168 11.955743 9.483734 8.607371 8.498097 28 C 6.741123 12.159640 9.346340 9.099341 9.005919 29 C 6.300443 11.228503 8.152796 8.379419 8.313677 30 C 4.997201 9.976747 6.949348 7.000308 6.950952 31 C 8.162781 13.465472 10.591995 10.522010 10.420900 32 H 8.281245 5.432931 5.087718 5.605020 6.092362 33 H 5.068013 5.653964 5.416410 2.692662 3.351623 34 H 4.694932 2.554451 4.517037 2.422271 1.964819 35 H 8.037363 2.583726 4.529466 6.083581 5.803162 36 H 3.744838 6.091961 2.254752 3.365789 3.644797 37 H 2.407012 9.113334 7.689042 5.173610 5.043317 38 H 4.368035 10.818651 8.835067 7.106837 6.994265 39 H 6.717870 12.807412 10.502028 9.383977 9.259331 40 H 7.133666 11.583683 8.291810 9.012064 8.958512 41 H 4.955652 9.311176 6.019658 6.578875 6.561275 42 H 4.873630 6.256157 2.324556 3.290027 4.062970 43 H 3.916002 6.640268 3.893535 2.477676 3.426465 6 7 8 9 10 6 N 0.000000 7 N 2.259967 0.000000 8 N 2.184097 1.351267 0.000000 9 N 7.968812 6.863483 6.022802 0.000000 10 N 15.533371 14.270285 13.517975 7.584384 0.000000 11 C 1.357692 1.316951 2.075855 7.930527 15.429812 12 C 1.318208 2.205623 1.343477 6.797592 14.335213 13 C 3.585286 2.426443 1.439853 4.677411 12.108421 14 C 4.256137 3.348731 2.456059 3.761986 11.338978 15 C 4.234323 3.180796 2.847552 4.626554 12.023083 16 C 4.148842 3.752827 3.458934 5.538507 12.846638 17 C 4.746057 4.312476 4.403498 6.583230 13.641384 18 C 5.410585 4.462874 4.862255 6.842009 13.647036 19 C 5.446342 3.967824 4.430515 6.160284 12.916758 20 C 4.865979 3.266837 3.427539 5.058711 12.124475 21 C 5.692432 4.530733 3.745043 2.370385 9.905499 22 C 6.706964 5.788669 4.847556 1.338724 8.876884 23 C 8.483440 7.940927 6.827227 2.298563 7.747427 24 C 8.862070 7.966800 7.005661 1.335576 6.836365 25 C 10.280479 9.264652 8.366126 2.432787 5.368808 26 C 11.292342 10.433947 9.450147 3.705701 4.815873 27 C 12.605263 11.647835 10.714404 4.845153 3.495939 28 C 12.989624 11.817076 11.008597 5.044889 2.586855 29 C 12.128146 10.805056 10.100628 4.207359 3.502123 30 C 10.760808 9.489703 8.752637 2.826658 4.818966 31 C 14.390847 13.163366 12.388617 6.440958 1.159238 32 H 2.145532 2.092145 3.114142 8.848398 16.300097 33 H 2.146904 3.226588 2.124830 6.630493 14.086543 34 H 4.046474 4.186942 3.633517 5.719792 13.040309 35 H 6.206417 5.351734 5.863056 7.765663 14.318877 36 H 6.163828 4.646420 4.131667 2.544366 9.706231 37 H 9.221588 8.847997 7.677853 3.330771 7.681785 38 H 11.154739 10.501420 9.424114 4.059281 5.612172 39 H 13.411616 12.553807 11.569314 5.803403 3.476693 40 H 12.609758 11.141109 10.547802 4.844183 3.486892 41 H 10.150258 8.739138 8.111622 2.468405 5.635014 42 H 4.202867 2.491856 2.046607 4.742121 11.939088 43 H 4.000122 3.235081 2.078069 4.642302 11.914462 11 12 13 14 15 11 C 0.000000 12 C 2.085146 0.000000 13 C 3.456462 2.512267 0.000000 14 C 4.244354 3.196386 1.545691 0.000000 15 C 3.960151 3.572298 2.546427 1.563443 0.000000 16 C 4.106510 3.714521 3.568420 2.555513 1.393501 17 C 4.496605 4.651163 4.696738 3.820523 2.385499 18 C 4.815436 5.392687 5.073677 4.349724 2.786503 19 C 4.658082 5.274070 4.411255 3.860798 2.425979 20 C 4.201858 4.410848 3.137662 2.586457 1.391794 21 C 5.577412 4.604295 2.498840 1.468518 2.422578 22 C 6.769808 5.521207 3.573042 2.554589 3.602969 23 C 8.801251 7.222281 5.619757 4.704319 5.816456 24 C 8.969976 7.633660 5.679561 4.770264 5.737555 25 C 10.322971 9.058933 7.001121 6.138045 7.009992 26 C 11.444162 10.035755 8.106092 7.263168 8.213532 27 C 12.700462 11.355899 9.343500 8.521646 9.407274 28 C 12.941351 11.781735 9.610777 8.806824 9.558121 29 C 11.968282 10.969692 8.706170 7.912221 8.553047 30 C 10.630866 9.599741 7.367162 6.542061 7.225372 31 C 14.309265 13.188757 10.983134 10.200033 10.910332 32 H 1.077085 3.124499 4.439982 5.193793 4.703477 33 H 3.141606 1.075545 2.837813 3.308829 3.978380 34 H 4.353081 3.536891 3.808119 2.777232 2.171575 35 H 5.576407 6.330452 6.144146 5.430426 3.867124 36 H 5.814171 5.188350 2.901096 2.184323 2.666238 37 H 9.644226 7.953214 6.525876 5.646157 6.774596 38 H 11.433103 9.877727 8.135917 7.302660 8.347990 39 H 13.574908 12.144401 10.214509 9.402739 10.334353 40 H 12.342168 11.499846 9.164800 8.408096 8.924647 41 H 9.912886 9.046877 6.745110 5.938928 6.494195 42 H 3.739838 3.329821 1.082658 2.177385 2.863527 43 H 4.119477 2.784847 1.087483 2.149419 3.473933 16 17 18 19 20 16 C 0.000000 17 C 1.382290 0.000000 18 C 2.427684 1.393672 0.000000 19 C 2.804565 2.395546 1.382607 0.000000 20 C 2.391288 2.713241 2.359765 1.365165 0.000000 21 C 3.529746 4.664445 4.973369 4.283079 3.010285 22 C 4.462555 5.637361 6.070802 5.496533 4.302017 23 C 6.387473 7.584695 8.199270 7.789281 6.657772 24 C 6.500633 7.590865 7.975903 7.399454 6.310103 25 C 7.801428 8.802990 9.071213 8.436265 7.425461 26 C 8.916571 9.956226 10.319335 9.753091 8.730753 27 C 10.138675 11.115676 11.390091 10.781385 9.816081 28 C 10.374206 11.248913 11.354107 10.653739 9.772594 29 C 9.440545 10.249162 10.238650 9.467998 8.631940 30 C 8.118821 8.984210 9.039754 8.286595 7.382279 31 C 11.731649 12.558554 12.603843 11.884454 11.055910 32 H 4.757175 4.864504 5.005386 4.916420 4.727004 33 H 4.030550 5.120742 6.029604 5.977683 5.029149 34 H 1.078908 2.126859 3.392609 3.882285 3.388174 35 H 3.385130 2.130111 1.085751 2.171448 3.364257 36 H 3.934369 4.850844 4.850697 3.922861 2.713486 37 H 7.240061 8.442916 9.136772 8.798141 7.681185 38 H 8.957810 10.066479 10.565869 10.085717 9.018375 39 H 11.015322 12.017305 12.352456 11.785561 10.807487 40 H 9.856278 10.566266 10.416307 9.582595 8.839740 41 H 7.458554 8.253623 8.194366 7.368621 6.506684 42 H 4.092295 5.045338 5.129377 4.212922 2.958469 43 H 4.400492 5.626102 6.107102 5.474020 4.172953 21 22 23 24 25 21 C 0.000000 22 C 1.378458 0.000000 23 C 3.775238 2.412213 0.000000 24 C 3.516803 2.216995 1.401315 0.000000 25 C 4.793898 3.596929 2.550019 1.467747 0.000000 26 C 6.003882 4.713712 3.010503 2.498879 1.397542 27 C 7.200989 5.969236 4.391494 3.764611 2.413294 28 C 7.395921 6.313427 5.200844 4.249521 2.781961 29 C 6.459721 5.538021 4.958408 3.746457 2.413918 30 C 5.096846 4.157808 3.787032 2.471956 1.398121 31 C 8.774366 7.725670 6.603078 5.677130 4.209592 32 H 6.483911 7.726024 9.817408 9.933358 11.261799 33 H 4.641250 5.318144 6.715257 7.304115 8.754274 34 H 3.841971 4.544467 6.169236 6.512049 7.874910 35 H 6.006217 7.062363 9.138666 8.883751 9.918369 36 H 1.080641 2.083460 4.440465 3.855013 4.913198 37 H 4.817453 3.470832 1.077206 2.231293 2.934377 38 H 6.180435 4.823019 2.703242 2.734340 2.159634 39 H 8.130357 6.852692 5.041963 4.636813 3.392805 40 H 6.941792 6.179377 5.900102 4.611333 3.394080 41 H 4.473726 3.774645 4.061094 2.662610 2.143232 42 H 2.678348 3.861121 6.044640 5.864059 7.060325 43 H 2.827357 3.550231 5.256531 5.462146 6.787759 26 27 28 29 30 26 C 0.000000 27 C 1.382238 0.000000 28 C 2.402761 1.397682 0.000000 29 C 2.787353 2.425770 1.398351 0.000000 30 C 2.413995 2.785745 2.401579 1.381137 0.000000 31 C 3.706990 2.444463 1.427631 2.445393 3.706157 32 H 12.417762 13.653978 13.839940 12.819518 11.499530 33 H 9.618229 10.969107 11.512685 10.810027 9.438286 34 H 8.873552 10.149644 10.525517 9.706874 8.366833 35 H 11.163518 12.188907 12.099505 10.966439 9.821740 36 H 6.232973 7.304749 7.295450 6.211700 4.914769 37 H 2.875705 4.204973 5.248735 5.291096 4.305393 38 H 1.079716 2.123762 3.375028 3.866977 3.399480 39 H 2.140206 1.079488 2.152364 3.403305 3.865218 40 H 3.867030 3.403200 2.152834 1.079694 2.140385 41 H 3.388674 3.865094 3.383939 2.138316 1.079415 42 H 8.246921 9.399301 9.520990 8.519854 7.234828 43 H 7.775535 9.033478 9.409653 8.618880 7.293157 31 32 33 34 35 31 C 0.000000 32 H 15.191183 0.000000 33 H 12.932253 4.153220 0.000000 34 H 11.908990 5.086685 3.593116 0.000000 35 H 13.306193 5.599914 6.987102 4.250202 0.000000 36 H 8.611808 6.619148 5.401323 4.483062 5.832458 37 H 6.578343 10.678500 7.341036 6.912349 10.060410 38 H 4.566146 12.442043 9.354843 8.786470 11.438868 39 H 2.666399 14.549859 11.691946 10.957767 13.153060 40 H 2.667224 13.138410 11.427653 10.223245 11.085705 41 H 4.580699 10.732936 8.995315 7.822628 8.961940 42 H 10.844565 4.579844 3.822266 4.554430 6.165406 43 H 10.786578 5.144285 2.773794 4.439385 7.184037 36 37 38 39 40 36 H 0.000000 37 H 5.514538 0.000000 38 H 6.580567 2.205549 0.000000 39 H 8.299731 4.644873 2.445275 0.000000 40 H 6.537852 6.311766 4.946625 4.294148 0.000000 41 H 4.114255 4.788139 4.289374 4.944579 2.469983 42 H 2.662683 7.012448 8.403943 10.321041 8.868465 43 H 3.385484 6.073241 7.711676 9.841390 9.160864 41 42 43 41 H 0.000000 42 H 6.514169 0.000000 43 H 6.796433 1.777022 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): 0.3347822 0.0584428 0.0557523 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 2822.8107163576 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 = 2822.7755023165 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= 0.025899 -0.013859 0.009064 Rot= 0.999999 0.000257 -0.000237 -0.001137 Ang= 0.14 deg. B after Tr= -0.026052 0.014375 -0.009520 Rot= 0.999999 -0.000275 0.000238 0.001146 Ang= -0.14 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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 620. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3143 516. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 930. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3174 985. Error on total polarization charges = 0.01016 SCF Done: E(RPW6B95D3) = -1756.80654350 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000517481 -0.000342843 0.000220300 2 9 -0.000005192 0.000471461 0.000220700 3 9 0.000594976 -0.000578770 0.002022996 4 8 0.001126172 -0.000443080 -0.000291570 5 1 -0.000869810 0.000182674 -0.000311866 6 7 -0.000390629 0.000771465 0.000668177 7 7 -0.000373937 -0.000786458 -0.000216296 8 7 -0.000207273 0.000015692 0.001415238 9 7 -0.000499232 -0.000880057 0.001479254 10 7 0.000157005 0.000075120 -0.000584901 11 6 0.000618651 0.000038369 -0.001066128 12 6 0.000377145 0.000067786 -0.000318116 13 6 0.000217373 0.000172578 -0.000521334 14 6 -0.000272633 0.001012800 -0.002240741 15 6 0.001518236 -0.000564717 0.001757481 16 6 -0.000446292 -0.000093195 0.000107330 17 6 -0.000134187 0.000625917 -0.000205720 18 6 -0.000190799 -0.001704496 -0.000103715 19 6 -0.000011032 0.001170754 -0.000073965 20 6 -0.000986149 -0.001653585 -0.000827458 21 6 -0.000124417 0.000865094 0.000819557 22 6 0.000743828 0.000747709 -0.001243053 23 6 0.000473616 -0.000756073 0.000099529 24 6 -0.000285208 0.001551096 -0.000503620 25 6 0.000048296 -0.000447004 -0.000049033 26 6 -0.000079782 0.000652058 -0.000088529 27 6 0.000057887 0.000390048 -0.000394853 28 6 -0.000043627 0.000360390 0.000051457 29 6 0.000094999 -0.000732859 -0.000052830 30 6 0.000061970 -0.000098824 -0.000023696 31 6 -0.000246565 -0.000294347 0.001001137 32 1 0.000010236 0.000089113 -0.000218533 33 1 -0.000206907 -0.000316556 0.000111721 34 1 -0.000111773 -0.000085804 -0.000532653 35 1 -0.000001332 0.000050595 -0.000192863 36 1 0.000035462 0.000615284 -0.000408218 37 1 -0.000044236 0.000031946 0.000333173 38 1 0.000083487 -0.000295515 -0.000114838 39 1 -0.000057604 0.000002412 0.000265056 40 1 -0.000056331 0.000147258 0.000175594 41 1 0.000087648 -0.000038071 -0.000267715 42 1 -0.000079215 0.000336888 -0.000106126 43 1 -0.000065343 -0.000332251 0.000209671 ------------------------------------------------------------------- Cartesian Forces: Max 0.002240741 RMS 0.000629757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003297971 RMS 0.000590392 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 Update second derivatives using D2CorX and points 1 3 4 2 5 ITU= 0 -1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00249 0.00911 0.01182 0.01203 0.01213 Eigenvalues --- 0.01442 0.01529 0.01620 0.01641 0.01708 Eigenvalues --- 0.01716 0.01823 0.01842 0.01873 0.01992 Eigenvalues --- 0.02092 0.02122 0.02125 0.02141 0.02184 Eigenvalues --- 0.02192 0.02225 0.02225 0.02227 0.02250 Eigenvalues --- 0.02256 0.02259 0.02271 0.02277 0.02287 Eigenvalues --- 0.02333 0.02358 0.02499 0.02511 0.02549 Eigenvalues --- 0.02593 0.03247 0.04575 0.05509 0.06783 Eigenvalues --- 0.07030 0.07611 0.09238 0.11244 0.12640 Eigenvalues --- 0.15983 0.15990 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16013 0.16013 0.16120 Eigenvalues --- 0.16127 0.17175 0.19255 0.22003 0.22036 Eigenvalues --- 0.22191 0.22979 0.23467 0.23545 0.23684 Eigenvalues --- 0.23832 0.24056 0.24589 0.24869 0.24955 Eigenvalues --- 0.24974 0.24997 0.24998 0.24999 0.25148 Eigenvalues --- 0.26356 0.27218 0.28179 0.28678 0.34655 Eigenvalues --- 0.34849 0.35383 0.35441 0.35496 0.35782 Eigenvalues --- 0.35872 0.35887 0.35941 0.35953 0.36024 Eigenvalues --- 0.36236 0.36296 0.36342 0.36548 0.39007 Eigenvalues --- 0.40124 0.41255 0.42141 0.42888 0.42958 Eigenvalues --- 0.43971 0.44468 0.45303 0.46085 0.46153 Eigenvalues --- 0.46953 0.47251 0.47278 0.47434 0.48387 Eigenvalues --- 0.48862 0.49205 0.52192 0.52265 0.52669 Eigenvalues --- 0.53913 0.54209 0.54505 0.56215 0.57394 Eigenvalues --- 0.59909 0.63611 1.28777 RFO step: Lambda=-3.67045271D-04 EMin= 2.49483217D-03 Quartic linear search produced a step of -0.00032. Iteration 1 RMS(Cart)= 0.03325869 RMS(Int)= 0.00030842 Iteration 2 RMS(Cart)= 0.00064964 RMS(Int)= 0.00000638 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000638 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33502 0.00065 0.00000 0.00015 0.00015 3.33518 R2 3.17101 0.00033 0.00001 -0.00322 -0.00322 3.16779 R3 2.54945 -0.00038 -0.00000 0.00178 0.00178 2.55123 R4 2.59365 0.00125 -0.00001 0.00772 0.00772 2.60137 R5 1.82182 0.00083 0.00000 0.00133 0.00133 1.82315 R6 2.65806 0.00026 0.00000 -0.00216 -0.00216 2.65589 R7 2.56567 -0.00042 0.00000 -0.00099 -0.00099 2.56468 R8 2.49105 0.00007 -0.00000 -0.00005 -0.00005 2.49101 R9 2.55352 0.00037 0.00000 -0.00067 -0.00067 2.55286 R10 2.48868 0.00024 -0.00000 0.00061 0.00061 2.48929 R11 2.53880 0.00007 0.00000 0.00005 0.00005 2.53886 R12 2.72093 -0.00038 -0.00000 -0.00052 -0.00052 2.72041 R13 2.52982 0.00085 -0.00000 0.00363 0.00364 2.53346 R14 2.52387 -0.00096 0.00000 -0.00382 -0.00382 2.52005 R15 2.19064 -0.00054 -0.00000 -0.00041 -0.00041 2.19023 R16 2.03540 0.00023 0.00000 0.00038 0.00038 2.03578 R17 2.03248 0.00035 0.00000 0.00076 0.00077 2.03325 R18 2.92093 -0.00007 -0.00000 0.00071 0.00071 2.92164 R19 2.04593 0.00028 0.00000 0.00078 0.00078 2.04671 R20 2.05505 0.00029 0.00000 0.00089 0.00089 2.05593 R21 2.95448 -0.00274 0.00000 -0.01031 -0.01031 2.94417 R22 2.77510 0.00124 -0.00000 0.00520 0.00520 2.78029 R23 2.63333 0.00066 -0.00000 0.00173 0.00172 2.63506 R24 2.63011 -0.00202 0.00000 -0.00296 -0.00296 2.62715 R25 2.61215 0.00027 0.00000 0.00017 0.00016 2.61231 R26 2.03884 0.00009 0.00000 0.00032 0.00032 2.03916 R27 2.63366 -0.00081 0.00000 -0.00434 -0.00434 2.62931 R28 2.61275 0.00068 -0.00001 0.00575 0.00575 2.61849 R29 2.05177 0.00014 -0.00000 0.00085 0.00085 2.05262 R30 2.57979 0.00047 -0.00000 0.00378 0.00378 2.58357 R31 2.60491 0.00022 0.00000 -0.00125 -0.00125 2.60366 R32 2.04211 0.00057 0.00000 0.00026 0.00026 2.04238 R33 2.64810 0.00047 -0.00000 0.00447 0.00446 2.65256 R34 2.03562 0.00017 -0.00000 0.00063 0.00063 2.03625 R35 2.77364 -0.00019 0.00000 -0.00073 -0.00073 2.77291 R36 2.64097 -0.00030 -0.00000 -0.00073 -0.00073 2.64024 R37 2.64207 -0.00024 0.00000 -0.00099 -0.00099 2.64108 R38 2.61205 0.00016 -0.00000 0.00090 0.00090 2.61295 R39 2.04037 0.00032 0.00000 0.00070 0.00070 2.04106 R40 2.64124 -0.00029 0.00000 -0.00111 -0.00111 2.64013 R41 2.03994 0.00021 0.00000 0.00047 0.00047 2.04041 R42 2.64250 -0.00015 -0.00000 -0.00035 -0.00035 2.64215 R43 2.69783 0.00032 -0.00000 0.00114 0.00114 2.69897 R44 2.60997 0.00026 -0.00000 0.00089 0.00089 2.61086 R45 2.04033 0.00018 0.00000 0.00032 0.00032 2.04065 R46 2.03980 0.00019 0.00000 0.00060 0.00060 2.04040 A1 1.55196 0.00029 -0.00000 0.00288 0.00286 1.55482 A2 1.91295 -0.00062 -0.00000 -0.00341 -0.00341 1.90953 A3 1.78670 0.00071 0.00000 0.00003 0.00003 1.78673 A4 1.78280 0.00076 0.00000 0.00014 0.00014 1.78293 A5 1.91755 -0.00060 -0.00000 -0.00028 -0.00028 1.91727 A6 2.10717 0.00051 -0.00000 0.00102 0.00102 2.10819 A7 2.25103 0.00009 0.00000 -0.00029 -0.00029 2.25074 A8 1.95463 0.00069 -0.00000 0.00355 0.00354 1.95817 A9 2.01283 -0.00084 -0.00000 -0.00007 -0.00009 2.01275 A10 2.14959 0.00039 0.00000 0.00004 0.00003 2.14963 A11 2.12070 0.00045 0.00000 0.00012 0.00011 2.12081 A12 1.92475 -0.00003 -0.00000 0.00019 0.00019 1.92494 A13 2.22021 -0.00002 0.00000 -0.00100 -0.00100 2.21921 A14 2.13820 0.00006 -0.00000 0.00084 0.00084 2.13904 A15 1.93124 0.00004 0.00000 -0.00024 -0.00024 1.93100 A16 1.87816 0.00007 0.00000 0.00023 0.00023 1.87839 A17 1.91697 -0.00004 0.00000 -0.00112 -0.00112 1.91586 A18 1.93101 0.00003 -0.00000 0.00004 0.00004 1.93105 A19 1.88788 -0.00025 -0.00000 -0.00128 -0.00128 1.88660 A20 1.91881 0.00015 -0.00000 0.00240 0.00240 1.92121 A21 1.83025 -0.00063 -0.00000 0.00049 0.00050 1.83075 A22 1.95237 0.00016 -0.00000 -0.00062 -0.00062 1.95175 A23 1.95905 0.00131 0.00000 0.00423 0.00423 1.96328 A24 1.91936 0.00087 -0.00000 0.00064 0.00064 1.92000 A25 1.95426 -0.00024 0.00000 -0.00426 -0.00425 1.95001 A26 1.85057 -0.00141 -0.00000 -0.00057 -0.00058 1.84999 A27 2.08535 0.00300 0.00000 0.00444 0.00445 2.08980 A28 2.12988 -0.00330 -0.00000 -0.00161 -0.00162 2.12826 A29 2.06483 0.00032 0.00000 -0.00240 -0.00242 2.06242 A30 2.06816 -0.00067 0.00000 -0.00337 -0.00339 2.06476 A31 2.13576 0.00082 -0.00000 0.00390 0.00391 2.13967 A32 2.07798 -0.00016 -0.00000 -0.00054 -0.00053 2.07745 A33 2.06149 0.00028 0.00000 0.00013 0.00015 2.06164 A34 2.09170 -0.00052 0.00000 -0.00273 -0.00272 2.08898 A35 2.12895 0.00024 -0.00000 0.00248 0.00245 2.13141 A36 2.08180 0.00035 -0.00001 0.00770 0.00769 2.08950 A37 2.05777 -0.00019 0.00000 -0.00448 -0.00448 2.05329 A38 2.14261 -0.00017 0.00000 -0.00320 -0.00320 2.13941 A39 2.06579 -0.00100 0.00002 -0.01575 -0.01572 2.05007 A40 2.04357 -0.00231 0.00000 -0.00909 -0.00909 2.03448 A41 2.08698 0.00157 0.00001 -0.00307 -0.00306 2.08392 A42 2.15145 0.00078 -0.00001 0.01228 0.01227 2.16372 A43 2.22673 0.00155 0.00000 0.00329 0.00329 2.23002 A44 2.04417 -0.00125 0.00000 -0.00375 -0.00375 2.04042 A45 2.01224 -0.00030 -0.00000 0.00044 0.00044 2.01269 A46 1.97125 -0.00084 0.00000 -0.00426 -0.00427 1.96699 A47 2.19038 0.00106 0.00000 0.00419 0.00419 2.19457 A48 2.11993 -0.00021 -0.00000 0.00034 0.00033 2.12027 A49 1.95328 -0.00023 -0.00000 -0.00081 -0.00083 1.95245 A50 2.09759 0.00041 0.00000 0.00253 0.00253 2.10012 A51 2.23231 -0.00018 0.00000 -0.00173 -0.00173 2.23058 A52 1.99362 0.00008 0.00000 -0.00131 -0.00132 1.99230 A53 2.10033 0.00001 -0.00000 0.00184 0.00184 2.10217 A54 2.18916 -0.00009 0.00000 -0.00049 -0.00048 2.18867 A55 2.11870 0.00034 0.00000 0.00172 0.00172 2.12043 A56 2.08023 -0.00019 0.00000 -0.00141 -0.00141 2.07882 A57 2.08425 -0.00016 -0.00000 -0.00031 -0.00031 2.08394 A58 2.10295 0.00013 0.00000 0.00025 0.00025 2.10320 A59 2.10829 -0.00015 -0.00000 -0.00036 -0.00036 2.10793 A60 2.07194 0.00002 0.00000 0.00011 0.00011 2.07204 A61 2.08760 0.00019 0.00000 0.00059 0.00059 2.08820 A62 2.09924 0.00008 0.00000 0.00078 0.00078 2.10002 A63 2.09634 -0.00027 -0.00000 -0.00137 -0.00137 2.09497 A64 2.10061 -0.00039 -0.00000 -0.00127 -0.00127 2.09935 A65 2.09104 0.00002 0.00000 0.00008 0.00008 2.09112 A66 2.09154 0.00037 0.00000 0.00118 0.00119 2.09272 A67 2.08645 0.00028 0.00000 0.00107 0.00107 2.08752 A68 2.09584 -0.00030 -0.00000 -0.00146 -0.00146 2.09438 A69 2.10090 0.00002 0.00000 0.00038 0.00038 2.10128 A70 2.10451 -0.00005 0.00000 -0.00034 -0.00034 2.10417 A71 2.08083 -0.00019 -0.00000 -0.00077 -0.00077 2.08007 A72 2.09784 0.00024 0.00000 0.00110 0.00110 2.09895 A73 3.13509 0.00061 0.00000 0.03705 0.03706 3.17215 A74 3.14098 0.00002 0.00000 0.00109 0.00109 3.14207 D1 0.00037 -0.00023 -0.00000 -0.00923 -0.00922 -0.00885 D2 3.08132 -0.00013 -0.00000 -0.00425 -0.00426 3.07707 D3 -0.00450 0.00025 0.00000 0.00988 0.00990 0.00540 D4 3.13352 0.00008 -0.00000 0.00471 0.00471 3.13822 D5 -2.87825 -0.00006 0.00000 0.01528 0.01529 -2.86296 D6 -0.79849 0.00068 -0.00000 0.01603 0.01602 -0.78247 D7 1.27932 -0.00011 -0.00000 0.01777 0.01776 1.29708 D8 0.00628 -0.00024 -0.00000 -0.00807 -0.00807 -0.00179 D9 3.13656 0.00001 -0.00000 0.00149 0.00149 3.13805 D10 -0.01363 0.00014 0.00000 0.00464 0.00464 -0.00899 D11 3.13613 -0.00001 -0.00000 -0.00069 -0.00069 3.13544 D12 -0.01193 -0.00013 -0.00000 -0.00444 -0.00444 -0.01636 D13 -3.03406 -0.00014 0.00000 -0.00801 -0.00800 -3.04206 D14 0.00343 0.00023 0.00000 0.00787 0.00787 0.01130 D15 -3.12705 -0.00001 0.00000 -0.00152 -0.00152 -3.12857 D16 0.01698 -0.00002 0.00000 -0.00023 -0.00022 0.01675 D17 -3.13233 0.00012 0.00000 0.00480 0.00480 -3.12752 D18 3.02642 0.00002 -0.00001 0.00384 0.00383 3.03025 D19 -0.12288 0.00017 -0.00000 0.00886 0.00886 -0.11402 D20 1.75470 0.00018 -0.00000 0.00654 0.00654 1.76124 D21 -0.35692 0.00007 -0.00000 0.00649 0.00649 -0.35043 D22 -2.44539 -0.00013 -0.00001 0.00410 0.00409 -2.44129 D23 -1.24222 0.00020 0.00000 0.00219 0.00219 -1.24002 D24 2.92935 0.00010 0.00000 0.00214 0.00214 2.93149 D25 0.84088 -0.00011 0.00000 -0.00026 -0.00026 0.84062 D26 0.00407 0.00014 0.00000 0.00586 0.00585 0.00991 D27 -3.07965 -0.00000 0.00000 0.00095 0.00096 -3.07869 D28 -0.00765 0.00004 0.00000 0.00182 0.00181 -0.00584 D29 -3.13661 -0.00003 -0.00000 -0.00132 -0.00133 -3.13794 D30 1.23441 -0.00048 -0.00001 -0.04122 -0.04123 1.19318 D31 -0.86738 -0.00076 -0.00001 -0.04111 -0.04112 -0.90850 D32 -2.92003 0.00058 -0.00001 -0.03817 -0.03817 -2.95821 D33 -2.96880 -0.00034 -0.00001 -0.04106 -0.04107 -3.00987 D34 1.21260 -0.00062 -0.00001 -0.04095 -0.04096 1.17164 D35 -0.84005 0.00072 -0.00001 -0.03801 -0.03801 -0.87807 D36 -0.86614 -0.00030 -0.00001 -0.03890 -0.03891 -0.90505 D37 -2.96793 -0.00058 -0.00001 -0.03879 -0.03880 -3.00673 D38 1.26260 0.00076 -0.00001 -0.03585 -0.03585 1.22675 D39 -0.03498 -0.00018 -0.00000 -0.01052 -0.01053 -0.04551 D40 -3.09023 -0.00044 0.00000 -0.01633 -0.01633 -3.10656 D41 1.99135 -0.00032 -0.00001 -0.00989 -0.00989 1.98145 D42 -1.06390 -0.00058 -0.00000 -0.01570 -0.01570 -1.07960 D43 -2.17584 -0.00097 -0.00000 -0.01499 -0.01499 -2.19084 D44 1.05209 -0.00122 0.00000 -0.02080 -0.02080 1.03129 D45 0.09585 -0.00004 0.00000 0.00186 0.00186 0.09770 D46 -3.03514 0.00001 0.00000 0.00353 0.00353 -3.03161 D47 -1.95735 0.00005 -0.00000 0.00127 0.00127 -1.95608 D48 1.19485 0.00009 -0.00000 0.00294 0.00294 1.19779 D49 2.23247 0.00001 -0.00000 0.00325 0.00325 2.23572 D50 -0.89851 0.00006 0.00000 0.00492 0.00492 -0.89359 D51 -3.08863 0.00014 0.00000 -0.00093 -0.00094 -3.08957 D52 -0.00217 -0.00009 -0.00000 -0.00117 -0.00119 -0.00336 D53 -0.03017 0.00020 -0.00000 0.00469 0.00467 -0.02550 D54 3.05629 -0.00003 -0.00001 0.00445 0.00442 3.06071 D55 0.05208 -0.00059 -0.00000 -0.00390 -0.00391 0.04817 D56 3.14115 0.00017 -0.00000 -0.00125 -0.00128 3.13987 D57 -3.00415 -0.00098 0.00000 -0.00997 -0.00996 -3.01410 D58 0.08492 -0.00021 0.00000 -0.00732 -0.00732 0.07760 D59 3.13145 -0.00002 -0.00000 0.00622 0.00621 3.13765 D60 -0.05926 0.00000 -0.00000 0.00346 0.00343 -0.05583 D61 0.04313 0.00017 0.00000 0.00631 0.00630 0.04942 D62 3.13561 0.00019 0.00000 0.00354 0.00352 3.13912 D63 -3.09338 -0.00015 0.00000 -0.01092 -0.01094 -3.10432 D64 0.09513 -0.00007 0.00001 -0.01136 -0.01136 0.08377 D65 0.09816 -0.00019 0.00000 -0.00819 -0.00820 0.08996 D66 -2.99652 -0.00011 0.00001 -0.00863 -0.00862 -3.00514 D67 -0.04413 0.00016 -0.00000 0.00529 0.00529 -0.03884 D68 3.04815 0.00008 -0.00000 0.00574 0.00573 3.05387 D69 3.04098 0.00070 -0.00000 0.00485 0.00485 3.04583 D70 -0.04684 0.00003 -0.00000 0.00229 0.00230 -0.04454 D71 0.09839 -0.00002 -0.00000 -0.00212 -0.00212 0.09626 D72 -3.10868 0.00007 -0.00000 0.00312 0.00312 -3.10556 D73 -3.05365 -0.00007 -0.00000 -0.00379 -0.00379 -3.05744 D74 0.02246 0.00002 -0.00000 0.00145 0.00145 0.02392 D75 0.00798 -0.00022 -0.00000 -0.00902 -0.00902 -0.00104 D76 3.13619 -0.00014 -0.00000 -0.00568 -0.00568 3.13051 D77 -3.12969 -0.00004 0.00000 -0.00337 -0.00336 -3.13306 D78 -0.00148 0.00004 0.00000 -0.00002 -0.00002 -0.00150 D79 -3.06177 0.00001 0.00000 -0.00275 -0.00275 -3.06451 D80 0.08047 0.00000 0.00000 -0.00294 -0.00294 0.07752 D81 0.09396 -0.00008 0.00000 -0.00626 -0.00626 0.08770 D82 -3.04699 -0.00008 0.00000 -0.00646 -0.00646 -3.05345 D83 -3.13871 0.00001 -0.00000 0.00016 0.00016 -3.13856 D84 0.00898 0.00001 0.00000 0.00009 0.00009 0.00907 D85 0.00224 0.00001 0.00000 0.00035 0.00035 0.00259 D86 -3.13325 0.00001 0.00000 0.00028 0.00028 -3.13297 D87 3.13909 -0.00001 0.00000 -0.00029 -0.00029 3.13879 D88 -0.00088 -0.00001 -0.00000 -0.00007 -0.00007 -0.00095 D89 -0.00188 -0.00001 -0.00000 -0.00049 -0.00049 -0.00236 D90 3.14134 -0.00001 -0.00000 -0.00026 -0.00026 3.14107 D91 -0.00100 -0.00000 -0.00000 0.00005 0.00005 -0.00094 D92 -3.14072 -0.00000 0.00000 -0.00002 -0.00002 -3.14074 D93 3.13462 -0.00000 -0.00000 0.00012 0.00012 3.13474 D94 -0.00511 -0.00000 -0.00000 0.00005 0.00005 -0.00506 D95 -0.00062 -0.00001 -0.00000 -0.00033 -0.00033 -0.00096 D96 3.14145 -0.00000 0.00000 -0.00016 -0.00016 3.14129 D97 3.13911 -0.00001 -0.00000 -0.00026 -0.00026 3.13885 D98 -0.00201 -0.00000 -0.00000 -0.00009 -0.00009 -0.00210 D99 0.00098 0.00001 0.00000 0.00020 0.00020 0.00118 D100 3.14154 0.00001 0.00000 0.00024 0.00024 -3.14141 D101 -3.14109 0.00000 -0.00000 0.00003 0.00003 -3.14106 D102 -0.00053 0.00000 0.00000 0.00007 0.00007 -0.00047 D103 0.00028 0.00000 0.00000 0.00021 0.00021 0.00050 D104 3.14024 0.00000 0.00000 -0.00001 -0.00001 3.14022 D105 -3.14027 0.00000 -0.00000 0.00017 0.00017 -3.14010 D106 -0.00032 0.00000 0.00000 -0.00005 -0.00005 -0.00037 Item Value Threshold Converged? Maximum Force 0.003298 0.000002 NO RMS Force 0.000590 0.000001 NO Maximum Displacement 0.184734 0.000006 NO RMS Displacement 0.033308 0.000004 NO Predicted change in Energy=-1.872802D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.240767 5.339734 7.761066 2 9 0 -0.246841 7.391343 1.463403 3 9 0 3.031242 10.102504 4.832459 4 8 0 2.769287 5.901533 5.071148 5 1 0 1.825885 5.707635 5.014808 6 7 0 4.884358 6.199286 1.533480 7 7 0 4.830662 8.217592 2.548345 8 7 0 4.714435 7.223214 3.455358 9 7 0 1.907445 7.711512 8.762048 10 7 0 -0.155463 9.198882 15.900464 11 6 0 4.937559 7.550448 1.417548 12 6 0 4.736101 6.032910 2.832691 13 6 0 4.449518 7.515809 4.839768 14 6 0 2.955481 7.291213 5.167993 15 6 0 2.064165 8.067226 4.152764 16 6 0 1.258982 7.361906 3.259128 17 6 0 0.527917 8.078111 2.329855 18 6 0 0.523048 9.469260 2.305349 19 6 0 1.351032 10.174331 3.164032 20 6 0 2.112026 9.452097 4.040623 21 6 0 2.605311 7.814584 6.497690 22 6 0 2.242183 7.098788 7.617558 23 6 0 1.800887 5.498288 9.370856 24 6 0 1.663417 6.844139 9.745147 25 6 0 1.276218 7.320510 11.077928 26 6 0 1.104068 6.437633 12.147010 27 6 0 0.735365 6.908460 13.393715 28 6 0 0.535096 8.278013 13.583688 29 6 0 0.707073 9.169854 12.520719 30 6 0 1.075353 8.688907 11.278988 31 6 0 0.153836 8.768194 14.869849 32 1 0 5.059919 8.056662 0.474509 33 1 0 4.644520 5.100731 3.362146 34 1 0 1.224719 6.283666 3.234008 35 1 0 -0.174323 9.959026 1.631822 36 1 0 2.621130 8.888254 6.620439 37 1 0 1.650443 4.623981 9.982448 38 1 0 1.261200 5.376796 12.018491 39 1 0 0.603905 6.223617 14.218058 40 1 0 0.551233 10.227544 12.672740 41 1 0 1.209843 9.368037 10.450425 42 1 0 4.728258 8.547444 5.016061 43 1 0 5.037739 6.856332 5.474377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.075158 0.000000 3 F 5.646731 5.426487 0.000000 4 O 2.798323 4.932787 4.215892 0.000000 5 H 2.801681 4.443371 4.560813 0.964768 0.000000 6 N 6.819841 5.268312 5.436213 4.132466 4.660002 7 N 6.493234 5.257455 3.465253 3.997240 4.627311 8 N 5.310899 5.348870 3.608304 2.853282 3.615602 9 N 2.595843 7.616671 4.735128 4.200183 4.250175 10 N 9.321198 14.550061 11.553024 11.691910 11.602244 11 C 7.238796 5.187044 4.669973 4.557315 5.100858 12 C 5.567411 5.343220 4.844297 2.982668 3.651957 13 C 4.260031 5.785423 2.950009 2.341495 3.191172 14 C 3.323119 4.897845 2.832257 1.405439 1.951198 15 C 4.526616 3.609741 2.353631 2.455779 2.523404 16 C 5.031951 2.343715 3.623141 2.774369 2.477984 17 C 6.319068 1.350052 4.077723 4.156431 3.809574 18 C 7.054672 2.370515 3.616396 5.042213 4.815431 19 C 6.730355 3.631854 2.368947 4.889308 4.858213 20 C 5.547054 4.056233 1.376587 3.755060 3.879679 21 C 2.802481 5.801547 2.861641 2.392002 2.691780 22 C 1.764900 6.644882 4.171535 2.862772 2.980423 23 C 1.676323 8.384788 6.581006 4.425821 4.361148 24 C 2.556002 8.516796 6.051644 4.894663 4.867664 25 C 3.981884 9.734671 7.058717 6.350130 6.298009 26 C 4.661971 10.810827 8.405233 7.288908 7.205708 27 C 6.037704 11.980412 9.421682 8.626463 8.534478 28 C 6.741345 12.177805 9.281354 9.116063 9.038733 29 C 6.298915 11.239987 8.085848 8.392303 8.341307 30 C 4.995090 9.988873 6.883422 7.012570 6.977911 31 C 8.163603 13.482917 10.526588 10.539111 10.453928 32 H 8.271834 5.438958 5.224244 5.569620 6.049067 33 H 5.018531 5.725167 5.457309 2.660540 3.323300 34 H 4.734724 2.554894 4.516868 2.430390 1.965823 35 H 8.046002 2.574222 4.532141 6.079231 5.789624 36 H 3.746692 6.087777 2.199880 3.367900 3.650589 37 H 2.407348 9.155988 7.644816 5.196616 5.087489 38 H 4.368820 10.850920 8.780913 7.128482 7.034195 39 H 6.719621 12.836221 10.441609 9.405242 9.298349 40 H 7.132304 11.590091 8.224117 9.023211 8.983220 41 H 4.952038 9.316427 5.951342 6.586739 6.582095 42 H 4.900211 6.221700 2.309065 3.292635 4.060577 43 H 3.918171 6.655895 3.869848 2.494014 3.441905 6 7 8 9 10 6 N 0.000000 7 N 2.259733 0.000000 8 N 2.184243 1.350914 0.000000 9 N 7.962476 6.885595 6.023170 0.000000 10 N 15.517976 14.286478 13.509249 7.577918 0.000000 11 C 1.357169 1.317274 2.075943 7.946648 15.440565 12 C 1.318184 2.205137 1.343506 6.780581 14.307951 13 C 3.585227 2.426600 1.439577 4.678110 12.098660 14 C 4.257059 3.352169 2.455944 3.767262 11.335921 15 C 4.278239 3.201605 2.867518 4.625645 12.008990 16 C 4.180059 3.740897 3.463798 5.552014 12.852179 17 C 4.810693 4.310546 4.418658 6.588672 13.633949 18 C 5.505409 4.492356 4.892338 6.833389 13.614721 19 C 5.562740 4.039273 4.484021 6.141079 12.862259 20 C 4.955035 3.337945 3.476059 5.036204 12.077311 21 C 5.696193 4.551036 3.748854 2.371700 9.896985 22 C 6.693743 5.800765 4.842667 1.340648 8.875000 23 C 8.451252 7.944861 6.815955 2.297904 7.756125 24 C 8.844307 7.981966 7.000989 1.333555 6.836744 25 C 10.265100 9.283997 8.362677 2.432001 5.369809 26 C 11.269180 10.449408 9.444400 3.704882 4.826938 27 C 12.585001 11.666505 10.709949 4.844688 3.510470 28 C 12.978625 11.842058 11.007386 5.045045 2.586952 29 C 12.124083 10.833237 10.100946 4.206574 3.488192 30 C 10.755541 9.515703 8.752163 2.825361 4.809680 31 C 14.381789 13.190728 12.388568 6.441813 1.159019 32 H 2.145247 2.092667 3.114395 8.873586 16.323754 33 H 2.146710 3.226723 2.125679 6.592928 14.037240 34 H 4.036319 4.148859 3.620754 5.750138 13.070672 35 H 6.303615 5.377963 5.891511 7.760490 14.288888 36 H 6.183033 4.681215 4.143914 2.545693 9.691481 37 H 9.182857 8.848374 7.664657 3.329906 7.695058 38 H 11.123813 10.511653 9.416015 4.058689 5.628943 39 H 13.387359 12.570744 11.564227 5.803541 3.501333 40 H 12.612928 11.173934 10.550752 4.843887 3.460601 41 H 10.151598 8.767937 8.112545 2.466037 5.620996 42 H 4.203163 2.491768 2.046844 4.763212 11.947608 43 H 3.998238 3.233817 2.077394 4.619399 11.881084 11 12 13 14 15 11 C 0.000000 12 C 2.084739 0.000000 13 C 3.457018 2.511867 0.000000 14 C 4.249903 3.194929 1.546066 0.000000 15 C 4.000607 3.608362 2.542822 1.557989 0.000000 16 C 4.118118 3.746790 3.563934 2.554775 1.394411 17 C 4.533837 4.705795 4.689861 3.816714 2.383941 18 C 4.894685 5.462271 5.065216 4.342275 2.784544 19 C 4.774741 5.359090 4.413212 3.860373 2.434346 20 C 4.298887 4.476127 3.138744 2.579108 1.390228 21 C 5.596159 4.598570 2.497813 1.471268 2.419781 22 C 6.775631 5.500062 3.572444 2.558553 3.601994 23 C 8.792337 7.186718 5.622846 4.712932 5.822134 24 C 8.975956 7.607991 5.681219 4.776991 5.738580 25 C 10.333500 9.033971 7.001615 6.143949 7.009732 26 C 11.447942 10.005599 8.108655 7.270695 8.214946 27 C 12.708232 11.327299 9.345257 8.528653 9.407637 28 C 12.958627 11.758949 9.610401 8.812262 9.556402 29 C 11.991659 10.951318 8.702802 7.914999 8.548693 30 C 10.651795 9.580988 7.363743 6.544669 7.221309 31 C 14.329386 13.167084 10.982890 10.205718 10.908557 32 H 1.077287 3.124332 4.440788 5.200323 4.743860 33 H 3.141408 1.075950 2.837956 3.303354 4.010411 34 H 4.323129 3.543125 3.807357 2.784059 2.174826 35 H 5.654953 6.400682 6.135155 5.423781 3.865861 36 H 5.850269 5.193566 2.897826 2.184474 2.659646 37 H 9.629479 7.913621 6.530287 5.656521 6.783239 38 H 11.428927 9.842985 8.140934 7.311970 8.351816 39 H 13.579179 12.113546 10.218161 9.411341 10.336411 40 H 12.372795 11.486281 9.159999 8.409737 8.918853 41 H 9.939434 9.032576 6.738376 5.938394 6.487103 42 H 3.739933 3.330172 1.083073 2.178058 2.841351 43 H 4.117001 2.783436 1.087953 2.149137 3.472040 16 17 18 19 20 16 C 0.000000 17 C 1.382373 0.000000 18 C 2.427393 1.391373 0.000000 19 C 2.815537 2.401564 1.385648 0.000000 20 C 2.388999 2.706283 2.352939 1.367167 0.000000 21 C 3.536354 4.664317 4.964825 4.272574 2.993653 22 C 4.475693 5.644253 6.065816 5.485162 4.283628 23 C 6.412485 7.606027 8.205053 7.784113 6.643855 24 C 6.519210 7.602540 7.971343 7.382333 6.288426 25 C 7.818928 8.812644 9.063252 8.413063 7.400399 26 C 8.937154 9.969938 10.314390 9.732307 8.707266 27 C 10.158231 11.127449 11.382207 10.755992 9.790078 28 C 10.390371 11.255611 11.341082 10.622194 9.743474 29 C 9.452531 10.250742 10.221414 9.432457 8.600325 30 C 8.130979 8.986643 9.024422 8.254392 7.351944 31 C 11.747673 12.564537 12.589459 11.850596 11.026077 32 H 4.762763 4.897123 5.092210 5.047168 4.832647 33 H 4.072516 5.184287 6.098147 6.052084 5.080181 34 H 1.079077 2.126749 3.391572 3.893344 3.387757 35 H 3.383418 2.125613 1.086202 2.172725 3.359567 36 H 3.934920 4.842209 4.833169 3.900499 2.689342 37 H 7.269973 8.470730 9.147984 8.796978 7.670010 38 H 8.981487 10.084864 10.565901 10.071040 8.998798 39 H 11.037344 12.032219 12.347201 11.762560 10.783214 40 H 9.865540 10.563895 10.395124 9.542433 8.806296 41 H 7.466038 8.250611 8.174607 7.332227 6.473527 42 H 4.065487 5.007877 5.087385 4.181199 2.935054 43 H 4.409301 5.631985 6.103488 5.471619 4.165746 21 22 23 24 25 21 C 0.000000 22 C 1.377799 0.000000 23 C 3.777223 2.414622 0.000000 24 C 3.517799 2.219561 1.403676 0.000000 25 C 4.794703 3.599500 2.551443 1.467363 0.000000 26 C 6.005376 4.716817 3.012467 2.499412 1.397156 27 C 7.202286 5.972496 4.394009 3.765298 2.413541 28 C 7.396751 6.316599 5.203562 4.250118 2.782968 29 C 6.458866 5.539572 4.959684 3.745310 2.413638 30 C 5.095687 4.158850 3.787799 2.470153 1.397599 31 C 8.775656 7.729413 6.606359 5.678326 4.211199 32 H 6.508641 7.738237 9.813845 9.947421 11.282322 33 H 4.621148 5.279393 6.659497 7.257352 8.706673 34 H 3.860228 4.573310 6.213670 6.549925 7.912317 35 H 6.000138 7.060418 9.148349 8.882897 9.914371 36 H 1.080779 2.083275 4.441786 3.854792 4.912821 37 H 4.820297 3.473835 1.077539 2.232841 2.934516 38 H 6.182936 4.826572 2.704809 2.735501 2.159377 39 H 8.132705 6.856856 5.045219 4.638377 3.393464 40 H 6.940667 6.180881 5.901689 4.610334 3.394095 41 H 4.470420 3.773638 4.060758 2.659550 2.142553 42 H 2.690579 3.879041 6.068863 5.887169 7.082950 43 H 2.807512 3.530884 5.244429 5.442947 6.764930 26 27 28 29 30 26 C 0.000000 27 C 1.382713 0.000000 28 C 2.403076 1.397095 0.000000 29 C 2.786090 2.424217 1.398163 0.000000 30 C 2.412990 2.785257 2.402572 1.381606 0.000000 31 C 3.707871 2.444536 1.428231 2.446592 3.708067 32 H 12.430498 13.672089 13.869881 12.856813 11.533138 33 H 9.565351 10.917040 11.465706 10.767577 9.396295 34 H 8.915148 10.190656 10.562617 9.738636 8.398166 35 H 11.162601 12.185057 12.090334 10.952978 9.810337 36 H 6.232977 7.304311 7.294571 6.209365 4.912356 37 H 2.876314 4.206299 5.250226 5.291288 4.305272 38 H 1.080085 2.124556 3.375520 3.866081 3.398747 39 H 2.141309 1.079737 2.151210 3.401752 3.864977 40 H 3.865934 3.401474 2.151919 1.079863 2.141180 41 H 3.387751 3.864920 3.385377 2.139667 1.079733 42 H 8.272635 9.424148 9.542507 8.536815 7.251757 43 H 7.757132 9.012716 9.383810 8.588247 7.263080 31 32 33 34 35 31 C 0.000000 32 H 15.225036 0.000000 33 H 12.885796 4.153135 0.000000 34 H 11.946232 5.046495 3.620882 0.000000 35 H 13.295530 5.688203 7.058207 4.246480 0.000000 36 H 8.611313 6.664210 5.390353 4.494636 5.817853 37 H 6.580350 10.668118 7.281497 6.962560 10.075983 38 H 4.567064 12.444897 9.298138 8.831244 11.442921 39 H 2.665007 14.563696 11.637795 11.001743 13.151892 40 H 2.667379 13.184757 11.389749 10.251703 11.067990 41 H 4.583260 10.773193 8.958270 7.847944 8.946113 42 H 10.866057 4.580017 3.823909 4.535988 6.122167 43 H 10.760232 5.141981 2.774577 4.459408 7.180357 36 37 38 39 40 36 H 0.000000 37 H 5.516281 0.000000 38 H 6.581695 2.205382 0.000000 39 H 8.300198 4.646984 2.446883 0.000000 40 H 6.535175 6.312357 4.945892 4.292110 0.000000 41 H 4.109831 4.787399 4.288528 4.944653 2.472086 42 H 2.670238 7.037863 8.432528 10.348295 8.882286 43 H 3.358893 6.064641 7.699136 9.824009 9.127444 41 42 43 41 H 0.000000 42 H 6.525713 0.000000 43 H 6.761841 1.779240 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): 0.3319203 0.0585943 0.0556919 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 2820.9649544510 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 = 2820.9298225355 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= -0.027860 0.015809 -0.006959 Rot= 1.000000 -0.000317 0.000022 0.000906 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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 40. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1993 770. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 40. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2789 1280. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80665195 A.U. after 12 cycles NFock= 12 Conv=0.67D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 0.000486131 -0.000807210 -0.000798714 2 9 0.000495910 0.000420512 0.000351564 3 9 -0.000045127 -0.000003035 0.000787105 4 8 -0.000161454 -0.000988026 0.001076129 5 1 -0.000136451 0.000006942 0.000019359 6 7 0.000522141 0.000538293 0.000783436 7 7 0.000626980 -0.000582734 -0.000473494 8 7 -0.000903746 -0.000157231 0.001278584 9 7 0.000082537 0.000116587 0.000356204 10 7 0.000006861 -0.001134596 0.000382220 11 6 -0.000697414 0.000671391 -0.001124018 12 6 0.000051379 -0.000529432 -0.000384669 13 6 0.000504455 -0.000303067 0.000008099 14 6 0.000321353 0.001419388 -0.001349710 15 6 -0.000056403 -0.001107699 0.000192234 16 6 0.000015232 0.000119548 0.000230722 17 6 -0.000574155 -0.000731397 -0.000058224 18 6 -0.000151955 0.000926168 0.000041520 19 6 0.000104758 -0.001131245 -0.000010974 20 6 -0.000024350 0.000848851 -0.000723718 21 6 -0.000257053 0.000022839 0.000703975 22 6 -0.000323885 0.000574984 0.000101737 23 6 -0.000295898 0.000107566 0.000117798 24 6 0.000343965 0.000225415 -0.000776865 25 6 0.000084163 -0.000342119 0.000006906 26 6 -0.000099182 0.000038754 0.000234432 27 6 0.000179142 -0.000183834 -0.000620916 28 6 -0.000059394 -0.001145568 0.000697527 29 6 0.000048462 0.000024479 -0.000216797 30 6 -0.000160046 0.000489228 0.000423589 31 6 0.000031394 0.002371338 -0.000947182 32 1 0.000071911 0.000049579 -0.000066729 33 1 -0.000032654 0.000072516 0.000015403 34 1 0.000055500 -0.000036356 -0.000288139 35 1 0.000106380 0.000045534 -0.000050994 36 1 -0.000026898 0.000189385 -0.000058274 37 1 -0.000032640 0.000063560 -0.000001568 38 1 0.000008891 -0.000057194 -0.000020685 39 1 0.000007478 -0.000047102 0.000004617 40 1 -0.000011307 0.000072503 0.000029837 41 1 0.000013463 -0.000039483 0.000029645 42 1 -0.000179434 -0.000065484 0.000126028 43 1 0.000060961 -0.000022548 -0.000027003 ------------------------------------------------------------------- Cartesian Forces: Max 0.002371338 RMS 0.000522331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002613501 RMS 0.000353744 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 4 2 5 6 DE= -1.08D-04 DEPred=-1.87D-04 R= 5.79D-01 TightC=F SS= 1.41D+00 RLast= 1.43D-01 DXNew= 1.8586D-01 4.2991D-01 Trust test= 5.79D-01 RLast= 1.43D-01 DXMaxT set to 1.86D-01 ITU= 1 0 -1 -1 1 0 Eigenvalues --- 0.00266 0.00892 0.01163 0.01200 0.01211 Eigenvalues --- 0.01378 0.01483 0.01600 0.01632 0.01715 Eigenvalues --- 0.01756 0.01841 0.01872 0.01968 0.02088 Eigenvalues --- 0.02106 0.02122 0.02125 0.02184 0.02192 Eigenvalues --- 0.02217 0.02225 0.02225 0.02241 0.02254 Eigenvalues --- 0.02256 0.02259 0.02265 0.02285 0.02336 Eigenvalues --- 0.02357 0.02438 0.02498 0.02542 0.02563 Eigenvalues --- 0.02949 0.03775 0.04752 0.05515 0.06840 Eigenvalues --- 0.06875 0.07999 0.09220 0.11371 0.12663 Eigenvalues --- 0.15940 0.15987 0.15995 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16012 0.16044 Eigenvalues --- 0.16170 0.17205 0.19185 0.22001 0.22050 Eigenvalues --- 0.22858 0.22985 0.23467 0.23534 0.23740 Eigenvalues --- 0.23774 0.23937 0.24507 0.24877 0.24946 Eigenvalues --- 0.24961 0.24992 0.24999 0.24999 0.26037 Eigenvalues --- 0.27204 0.27723 0.28152 0.28682 0.33945 Eigenvalues --- 0.34755 0.34900 0.35441 0.35494 0.35775 Eigenvalues --- 0.35866 0.35884 0.35941 0.35951 0.35985 Eigenvalues --- 0.36032 0.36295 0.36311 0.36387 0.37758 Eigenvalues --- 0.40105 0.41262 0.42146 0.42900 0.42958 Eigenvalues --- 0.43871 0.44278 0.44949 0.46074 0.46254 Eigenvalues --- 0.46569 0.47012 0.47278 0.47314 0.48660 Eigenvalues --- 0.48944 0.49390 0.52020 0.52206 0.52794 Eigenvalues --- 0.53808 0.54237 0.54596 0.56340 0.57282 Eigenvalues --- 0.59961 0.63578 1.28744 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 RFO step: Lambda=-2.31671939D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.92537 0.07463 Iteration 1 RMS(Cart)= 0.01071861 RMS(Int)= 0.00029685 Iteration 2 RMS(Cart)= 0.00029686 RMS(Int)= 0.00000146 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33518 0.00043 -0.00001 0.00176 0.00175 3.33693 R2 3.16779 0.00020 0.00024 -0.00076 -0.00052 3.16727 R3 2.55123 -0.00072 -0.00013 -0.00017 -0.00030 2.55092 R4 2.60137 0.00042 -0.00058 0.00415 0.00357 2.60494 R5 1.82315 0.00013 -0.00010 0.00104 0.00094 1.82409 R6 2.65589 0.00093 0.00016 0.00084 0.00100 2.65690 R7 2.56468 -0.00002 0.00007 -0.00058 -0.00051 2.56417 R8 2.49101 0.00015 0.00000 0.00045 0.00046 2.49146 R9 2.55286 0.00073 0.00005 0.00099 0.00104 2.55390 R10 2.48929 -0.00014 -0.00005 0.00022 0.00017 2.48946 R11 2.53886 0.00020 -0.00000 0.00005 0.00004 2.53890 R12 2.72041 -0.00011 0.00004 -0.00053 -0.00049 2.71991 R13 2.53346 -0.00034 -0.00027 0.00127 0.00100 2.53446 R14 2.52005 -0.00071 0.00028 -0.00270 -0.00242 2.51764 R15 2.19023 -0.00008 0.00003 -0.00027 -0.00024 2.18999 R16 2.03578 0.00009 -0.00003 0.00050 0.00047 2.03625 R17 2.03325 -0.00005 -0.00006 0.00045 0.00039 2.03364 R18 2.92164 -0.00004 -0.00005 -0.00018 -0.00024 2.92140 R19 2.04671 -0.00009 -0.00006 0.00062 0.00056 2.04727 R20 2.05593 0.00003 -0.00007 0.00046 0.00040 2.05633 R21 2.94417 -0.00060 0.00077 -0.00669 -0.00592 2.93826 R22 2.78029 -0.00013 -0.00039 0.00315 0.00276 2.78306 R23 2.63506 -0.00001 -0.00013 0.00085 0.00072 2.63578 R24 2.62715 0.00021 0.00022 -0.00101 -0.00079 2.62636 R25 2.61231 0.00015 -0.00001 0.00042 0.00041 2.61271 R26 2.03916 0.00004 -0.00002 0.00036 0.00034 2.03950 R27 2.62931 0.00045 0.00032 -0.00134 -0.00101 2.62830 R28 2.61849 -0.00047 -0.00043 0.00191 0.00148 2.61998 R29 2.05262 -0.00002 -0.00006 0.00040 0.00034 2.05296 R30 2.58357 -0.00057 -0.00028 0.00097 0.00069 2.58426 R31 2.60366 -0.00106 0.00009 -0.00174 -0.00164 2.60202 R32 2.04238 0.00018 -0.00002 0.00018 0.00016 2.04253 R33 2.65256 0.00013 -0.00033 0.00214 0.00181 2.65437 R34 2.03625 -0.00005 -0.00005 0.00024 0.00019 2.03644 R35 2.77291 0.00001 0.00005 -0.00039 -0.00033 2.77258 R36 2.64024 -0.00009 0.00005 -0.00052 -0.00046 2.63978 R37 2.64108 0.00041 0.00007 0.00016 0.00023 2.64131 R38 2.61295 -0.00032 -0.00007 -0.00008 -0.00015 2.61280 R39 2.04106 0.00006 -0.00005 0.00052 0.00047 2.04154 R40 2.64013 0.00029 0.00008 -0.00011 -0.00002 2.64010 R41 2.04041 0.00003 -0.00004 0.00033 0.00030 2.04070 R42 2.64215 -0.00003 0.00003 -0.00019 -0.00016 2.64198 R43 2.69897 -0.00009 -0.00008 0.00040 0.00032 2.69928 R44 2.61086 -0.00035 -0.00007 -0.00006 -0.00013 2.61073 R45 2.04065 0.00008 -0.00002 0.00034 0.00032 2.04097 R46 2.04040 -0.00005 -0.00004 0.00022 0.00018 2.04058 A1 1.55482 -0.00074 -0.00021 -0.00035 -0.00056 1.55426 A2 1.90953 -0.00006 0.00025 -0.00220 -0.00194 1.90759 A3 1.78673 0.00080 -0.00000 0.00325 0.00325 1.78998 A4 1.78293 0.00081 -0.00001 0.00377 0.00377 1.78670 A5 1.91727 -0.00056 0.00002 -0.00214 -0.00212 1.91515 A6 2.10819 -0.00017 -0.00008 0.00102 0.00094 2.10914 A7 2.25074 0.00075 0.00002 0.00163 0.00165 2.25239 A8 1.95817 -0.00057 -0.00026 0.00015 -0.00011 1.95806 A9 2.01275 -0.00085 0.00001 -0.00424 -0.00423 2.00852 A10 2.14963 0.00044 -0.00000 0.00208 0.00207 2.15170 A11 2.12081 0.00041 -0.00001 0.00216 0.00215 2.12295 A12 1.92494 -0.00019 -0.00001 -0.00062 -0.00064 1.92430 A13 2.21921 0.00015 0.00007 0.00035 0.00043 2.21964 A14 2.13904 0.00004 -0.00006 0.00028 0.00022 2.13925 A15 1.93100 -0.00008 0.00002 -0.00074 -0.00072 1.93028 A16 1.87839 0.00002 -0.00002 0.00030 0.00028 1.87867 A17 1.91586 0.00012 0.00008 0.00079 0.00087 1.91673 A18 1.93105 -0.00022 -0.00000 -0.00198 -0.00198 1.92907 A19 1.88660 0.00016 0.00010 0.00019 0.00029 1.88689 A20 1.92121 0.00000 -0.00018 0.00146 0.00128 1.92249 A21 1.83075 0.00016 -0.00004 0.00143 0.00140 1.83214 A22 1.95175 0.00040 0.00005 0.00035 0.00040 1.95215 A23 1.96328 -0.00047 -0.00032 -0.00030 -0.00062 1.96266 A24 1.92000 -0.00003 -0.00005 -0.00003 -0.00008 1.91992 A25 1.95001 0.00011 0.00032 -0.00219 -0.00187 1.94814 A26 1.84999 -0.00015 0.00004 0.00067 0.00071 1.85070 A27 2.08980 0.00102 -0.00033 0.00334 0.00301 2.09281 A28 2.12826 -0.00105 0.00012 -0.00237 -0.00225 2.12601 A29 2.06242 0.00003 0.00018 -0.00098 -0.00080 2.06161 A30 2.06476 -0.00018 0.00025 -0.00185 -0.00160 2.06317 A31 2.13967 0.00027 -0.00029 0.00224 0.00195 2.14162 A32 2.07745 -0.00010 0.00004 -0.00054 -0.00050 2.07695 A33 2.06164 0.00004 -0.00001 0.00029 0.00028 2.06191 A34 2.08898 -0.00012 0.00020 -0.00166 -0.00146 2.08752 A35 2.13141 0.00009 -0.00018 0.00159 0.00140 2.13281 A36 2.08950 -0.00031 -0.00057 0.00240 0.00183 2.09132 A37 2.05329 0.00021 0.00033 -0.00114 -0.00081 2.05248 A38 2.13941 0.00010 0.00024 -0.00108 -0.00085 2.13856 A39 2.05007 0.00045 0.00117 -0.00571 -0.00453 2.04554 A40 2.03448 -0.00034 0.00068 -0.00447 -0.00379 2.03069 A41 2.08392 0.00043 0.00023 -0.00026 -0.00004 2.08388 A42 2.16372 -0.00008 -0.00092 0.00497 0.00405 2.16778 A43 2.23002 -0.00123 -0.00025 -0.00106 -0.00131 2.22872 A44 2.04042 0.00055 0.00028 -0.00021 0.00007 2.04049 A45 2.01269 0.00068 -0.00003 0.00127 0.00123 2.01392 A46 1.96699 0.00078 0.00032 -0.00028 0.00004 1.96703 A47 2.19457 -0.00100 -0.00031 0.00036 0.00005 2.19462 A48 2.12027 0.00022 -0.00002 -0.00002 -0.00004 2.12023 A49 1.95245 0.00018 0.00006 0.00007 0.00013 1.95258 A50 2.10012 -0.00005 -0.00019 0.00130 0.00111 2.10123 A51 2.23058 -0.00013 0.00013 -0.00138 -0.00125 2.22933 A52 1.99230 0.00034 0.00010 0.00038 0.00048 1.99278 A53 2.10217 -0.00019 -0.00014 0.00032 0.00018 2.10235 A54 2.18867 -0.00015 0.00004 -0.00069 -0.00065 2.18802 A55 2.12043 -0.00005 -0.00013 0.00058 0.00046 2.12088 A56 2.07882 0.00004 0.00011 -0.00045 -0.00035 2.07847 A57 2.08394 0.00001 0.00002 -0.00013 -0.00011 2.08383 A58 2.10320 -0.00009 -0.00002 -0.00010 -0.00012 2.10308 A59 2.10793 0.00003 0.00003 -0.00016 -0.00014 2.10779 A60 2.07204 0.00006 -0.00001 0.00026 0.00025 2.07230 A61 2.08820 0.00011 -0.00004 0.00060 0.00055 2.08875 A62 2.10002 -0.00009 -0.00006 0.00012 0.00006 2.10008 A63 2.09497 -0.00002 0.00010 -0.00072 -0.00061 2.09436 A64 2.09935 -0.00001 0.00009 -0.00073 -0.00064 2.09871 A65 2.09112 0.00053 -0.00001 0.00119 0.00118 2.09230 A66 2.09272 -0.00052 -0.00009 -0.00045 -0.00054 2.09218 A67 2.08752 -0.00007 -0.00008 0.00041 0.00033 2.08785 A68 2.09438 0.00001 0.00011 -0.00077 -0.00066 2.09372 A69 2.10128 0.00005 -0.00003 0.00035 0.00033 2.10161 A70 2.10417 0.00006 0.00003 -0.00005 -0.00003 2.10414 A71 2.08007 -0.00004 0.00006 -0.00060 -0.00055 2.07952 A72 2.09895 -0.00001 -0.00008 0.00066 0.00057 2.09952 A73 3.17215 -0.00261 -0.00277 -0.06251 -0.06528 3.10687 A74 3.14207 -0.00005 -0.00008 -0.00078 -0.00086 3.14121 D1 -0.00885 0.00017 0.00069 -0.00244 -0.00175 -0.01060 D2 3.07707 0.00012 0.00032 -0.00111 -0.00080 3.07627 D3 0.00540 -0.00017 -0.00074 0.00306 0.00232 0.00772 D4 3.13822 -0.00006 -0.00035 0.00164 0.00128 3.13951 D5 -2.86296 -0.00011 -0.00114 0.01044 0.00930 -2.85366 D6 -0.78247 0.00016 -0.00120 0.01147 0.01027 -0.77220 D7 1.29708 -0.00009 -0.00133 0.01236 0.01103 1.30812 D8 -0.00179 0.00037 0.00060 0.00226 0.00286 0.00107 D9 3.13805 -0.00006 -0.00011 -0.00112 -0.00124 3.13681 D10 -0.00899 -0.00021 -0.00035 -0.00091 -0.00126 -0.01025 D11 3.13544 -0.00012 0.00005 -0.00256 -0.00251 3.13293 D12 -0.01636 0.00021 0.00033 0.00183 0.00217 -0.01420 D13 -3.04206 0.00002 0.00060 -0.00256 -0.00196 -3.04402 D14 0.01130 -0.00036 -0.00059 -0.00257 -0.00316 0.00815 D15 -3.12857 0.00005 0.00011 0.00075 0.00087 -3.12770 D16 0.01675 -0.00001 0.00002 -0.00063 -0.00061 0.01614 D17 -3.12752 -0.00009 -0.00036 0.00093 0.00057 -3.12695 D18 3.03025 0.00011 -0.00029 0.00414 0.00385 3.03411 D19 -0.11402 0.00002 -0.00066 0.00570 0.00503 -0.10899 D20 1.76124 -0.00016 -0.00049 0.00216 0.00168 1.76292 D21 -0.35043 0.00015 -0.00048 0.00484 0.00436 -0.34608 D22 -2.44129 0.00006 -0.00031 0.00244 0.00214 -2.43916 D23 -1.24002 -0.00027 -0.00016 -0.00287 -0.00304 -1.24306 D24 2.93149 0.00003 -0.00016 -0.00020 -0.00036 2.93113 D25 0.84062 -0.00005 0.00002 -0.00259 -0.00258 0.83805 D26 0.00991 -0.00012 -0.00044 0.00108 0.00065 0.01056 D27 -3.07869 -0.00003 -0.00007 -0.00019 -0.00027 -3.07896 D28 -0.00584 -0.00000 -0.00014 0.00129 0.00116 -0.00468 D29 -3.13794 0.00003 0.00010 -0.00066 -0.00056 -3.13850 D30 1.19318 0.00057 0.00308 0.00043 0.00351 1.19668 D31 -0.90850 0.00002 0.00307 -0.00080 0.00227 -0.90623 D32 -2.95821 0.00016 0.00285 -0.00026 0.00259 -2.95562 D33 -3.00987 0.00040 0.00307 -0.00094 0.00212 -3.00775 D34 1.17164 -0.00015 0.00306 -0.00217 0.00088 1.17253 D35 -0.87807 -0.00001 0.00284 -0.00163 0.00121 -0.87686 D36 -0.90505 0.00037 0.00290 -0.00022 0.00269 -0.90237 D37 -3.00673 -0.00018 0.00290 -0.00145 0.00145 -3.00528 D38 1.22675 -0.00003 0.00268 -0.00090 0.00177 1.22852 D39 -0.04551 -0.00056 0.00079 -0.00447 -0.00368 -0.04919 D40 -3.10656 -0.00059 0.00122 -0.00422 -0.00300 -3.10956 D41 1.98145 -0.00014 0.00074 -0.00251 -0.00177 1.97968 D42 -1.07960 -0.00018 0.00117 -0.00225 -0.00108 -1.08069 D43 -2.19084 -0.00011 0.00112 -0.00475 -0.00363 -2.19447 D44 1.03129 -0.00015 0.00155 -0.00450 -0.00295 1.02835 D45 0.09770 -0.00009 -0.00014 0.00129 0.00115 0.09886 D46 -3.03161 -0.00008 -0.00026 0.00125 0.00098 -3.03063 D47 -1.95608 -0.00006 -0.00009 0.00115 0.00105 -1.95502 D48 1.19779 -0.00005 -0.00022 0.00110 0.00088 1.19868 D49 2.23572 0.00001 -0.00024 0.00199 0.00175 2.23747 D50 -0.89359 0.00002 -0.00037 0.00195 0.00158 -0.89201 D51 -3.08957 0.00003 0.00007 0.00011 0.00018 -3.08939 D52 -0.00336 -0.00012 0.00009 -0.00293 -0.00285 -0.00621 D53 -0.02550 0.00002 -0.00035 -0.00021 -0.00056 -0.02605 D54 3.06071 -0.00013 -0.00033 -0.00325 -0.00358 3.05713 D55 0.04817 -0.00041 0.00029 -0.00814 -0.00785 0.04032 D56 3.13987 0.00004 0.00010 -0.00245 -0.00235 3.13752 D57 -3.01410 -0.00050 0.00074 -0.00809 -0.00734 -3.02145 D58 0.07760 -0.00004 0.00055 -0.00240 -0.00185 0.07575 D59 3.13765 -0.00014 -0.00046 -0.00077 -0.00123 3.13642 D60 -0.05583 0.00004 -0.00026 0.00398 0.00372 -0.05211 D61 0.04942 -0.00001 -0.00047 0.00207 0.00159 0.05102 D62 3.13912 0.00017 -0.00026 0.00681 0.00655 -3.13751 D63 -3.10432 0.00011 0.00082 0.00003 0.00084 -3.10348 D64 0.08377 0.00005 0.00085 -0.00411 -0.00326 0.08051 D65 0.08996 -0.00007 0.00061 -0.00485 -0.00424 0.08572 D66 -3.00514 -0.00013 0.00064 -0.00898 -0.00834 -3.01348 D67 -0.03884 0.00005 -0.00040 0.00209 0.00169 -0.03715 D68 3.05387 0.00011 -0.00043 0.00643 0.00600 3.05988 D69 3.04583 0.00046 -0.00036 0.00721 0.00685 3.05268 D70 -0.04454 0.00002 -0.00017 0.00147 0.00130 -0.04324 D71 0.09626 -0.00007 0.00016 -0.00372 -0.00356 0.09270 D72 -3.10556 -0.00011 -0.00023 -0.00229 -0.00252 -3.10808 D73 -3.05744 -0.00008 0.00028 -0.00368 -0.00340 -3.06084 D74 0.02392 -0.00012 -0.00011 -0.00225 -0.00236 0.02156 D75 -0.00104 0.00014 0.00067 -0.00320 -0.00253 -0.00358 D76 3.13051 0.00010 0.00042 -0.00114 -0.00071 3.12980 D77 -3.13306 0.00001 0.00025 -0.00167 -0.00142 -3.13448 D78 -0.00150 -0.00002 0.00000 0.00040 0.00040 -0.00110 D79 -3.06451 -0.00005 0.00020 -0.00274 -0.00253 -3.06704 D80 0.07752 -0.00004 0.00022 -0.00290 -0.00268 0.07485 D81 0.08770 -0.00002 0.00047 -0.00493 -0.00446 0.08324 D82 -3.05345 -0.00001 0.00048 -0.00508 -0.00460 -3.05805 D83 -3.13856 0.00000 -0.00001 -0.00009 -0.00010 -3.13866 D84 0.00907 0.00000 -0.00001 -0.00001 -0.00001 0.00906 D85 0.00259 -0.00001 -0.00003 0.00007 0.00004 0.00263 D86 -3.13297 -0.00000 -0.00002 0.00015 0.00013 -3.13284 D87 3.13879 -0.00000 0.00002 0.00002 0.00004 3.13883 D88 -0.00095 -0.00001 0.00001 -0.00017 -0.00016 -0.00112 D89 -0.00236 0.00000 0.00004 -0.00014 -0.00010 -0.00246 D90 3.14107 -0.00000 0.00002 -0.00033 -0.00031 3.14077 D91 -0.00094 0.00000 -0.00000 0.00005 0.00004 -0.00090 D92 -3.14074 0.00000 0.00000 0.00010 0.00010 -3.14064 D93 3.13474 0.00000 -0.00001 -0.00004 -0.00005 3.13469 D94 -0.00506 0.00000 -0.00000 0.00002 0.00001 -0.00504 D95 -0.00096 0.00000 0.00002 -0.00010 -0.00008 -0.00103 D96 3.14129 0.00000 0.00001 -0.00002 -0.00001 3.14127 D97 3.13885 0.00000 0.00002 -0.00015 -0.00013 3.13871 D98 -0.00210 -0.00000 0.00001 -0.00008 -0.00007 -0.00217 D99 0.00118 -0.00000 -0.00001 0.00003 0.00002 0.00120 D100 -3.14141 -0.00000 -0.00002 0.00016 0.00014 -3.14127 D101 -3.14106 -0.00000 -0.00000 -0.00004 -0.00004 -3.14111 D102 -0.00047 0.00000 -0.00000 0.00008 0.00008 -0.00039 D103 0.00050 0.00000 -0.00002 0.00008 0.00007 0.00056 D104 3.14022 0.00001 0.00000 0.00027 0.00028 3.14050 D105 -3.14010 -0.00000 -0.00001 -0.00004 -0.00005 -3.14015 D106 -0.00037 0.00000 0.00000 0.00015 0.00015 -0.00022 Item Value Threshold Converged? Maximum Force 0.002614 0.000002 NO RMS Force 0.000354 0.000001 NO Maximum Displacement 0.111821 0.000006 NO RMS Displacement 0.010729 0.000004 NO Predicted change in Energy=-1.164799D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.235053 5.341191 7.761661 2 9 0 -0.239892 7.390969 1.452297 3 9 0 3.021242 10.092630 4.844802 4 8 0 2.764919 5.898386 5.074600 5 1 0 1.821325 5.706006 5.008574 6 7 0 4.890912 6.204062 1.534944 7 7 0 4.829162 8.218284 2.550385 8 7 0 4.710891 7.223792 3.457829 9 7 0 1.903742 7.714858 8.762107 10 7 0 -0.147102 9.139709 15.927969 11 6 0 4.939938 7.554990 1.417590 12 6 0 4.737947 6.034475 2.833440 13 6 0 4.444388 7.515516 4.841847 14 6 0 2.950199 7.288997 5.167455 15 6 0 2.061501 8.060338 4.151170 16 6 0 1.259290 7.355642 3.253781 17 6 0 0.531286 8.074760 2.324032 18 6 0 0.529227 9.465371 2.299065 19 6 0 1.353493 10.171713 3.161539 20 6 0 2.108593 9.444892 4.040001 21 6 0 2.598675 7.815719 6.497091 22 6 0 2.237326 7.101097 7.617214 23 6 0 1.799501 5.501748 9.372141 24 6 0 1.661066 6.848885 9.745039 25 6 0 1.276065 7.325734 11.078090 26 6 0 1.102176 6.443570 12.147160 27 6 0 0.735682 6.915642 13.393959 28 6 0 0.539236 8.285649 13.584553 29 6 0 0.713103 9.176669 12.521317 30 6 0 1.079213 8.694807 11.279376 31 6 0 0.160178 8.778033 14.870708 32 1 0 5.065399 8.062534 0.475391 33 1 0 4.645550 5.101011 3.360903 34 1 0 1.226469 6.277309 3.223533 35 1 0 -0.161196 9.955500 1.618392 36 1 0 2.612574 8.889804 6.617141 37 1 0 1.650763 4.628838 9.986318 38 1 0 1.256365 5.382071 12.018450 39 1 0 0.602875 6.231282 14.218691 40 1 0 0.560315 10.234896 12.673899 41 1 0 1.215458 9.373225 10.450393 42 1 0 4.719344 8.548418 5.018495 43 1 0 5.032752 6.856980 5.477660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.080609 0.000000 3 F 5.630482 5.426145 0.000000 4 O 2.794910 4.937385 4.208348 0.000000 5 H 2.807802 4.442389 4.550724 0.965267 0.000000 6 N 6.824231 5.266946 5.437994 4.140343 4.662245 7 N 6.493417 5.252195 3.470748 4.001836 4.626156 8 N 5.310078 5.344189 3.606777 2.856126 3.613596 9 N 2.597105 7.624525 4.716766 4.199870 4.258085 10 N 9.316222 14.581213 11.566463 11.695370 11.614569 11 C 7.243241 5.182542 4.676194 4.566045 5.102906 12 C 5.570681 5.341021 4.843684 2.989006 3.653189 13 C 4.258423 5.783341 2.943954 2.343054 3.191016 14 C 3.321941 4.897905 2.823032 1.405970 1.950759 15 C 4.523221 3.609485 2.352113 2.453886 2.517082 16 C 5.033002 2.343957 3.623110 2.775950 2.473152 17 C 6.320050 1.349891 4.077494 4.158286 3.805517 18 C 7.053982 2.368903 3.617233 5.042351 4.810799 19 C 6.728463 3.632206 2.370868 4.890118 4.855197 20 C 5.541400 4.053417 1.378476 3.752182 3.872974 21 C 2.802615 5.804121 2.844809 2.393175 2.696451 22 C 1.765826 6.650325 4.153319 2.861775 2.987363 23 C 1.676046 8.393581 6.562442 4.422468 4.368400 24 C 2.556637 8.525085 6.031939 4.892336 4.875034 25 C 3.982056 9.744653 7.039548 6.347906 6.305542 26 C 4.661679 10.820296 8.385874 7.285811 7.212530 27 C 6.037366 11.990870 9.402399 8.623477 8.541459 28 C 6.741788 12.190124 9.263303 9.114384 9.046863 29 C 6.299329 11.252561 8.068170 8.391108 8.349549 30 C 4.995700 10.000575 6.865065 7.011478 6.986173 31 C 8.164284 13.495842 10.508694 10.537589 10.462239 32 H 8.276853 5.436125 5.233701 5.579289 6.052024 33 H 5.023430 5.723131 5.454960 2.666333 3.325220 34 H 4.742169 2.554942 4.517343 2.436567 1.966370 35 H 8.048206 2.571109 4.533920 6.080107 5.786356 36 H 3.747680 6.087584 2.180593 3.369159 3.653784 37 H 2.407891 9.166976 7.626691 5.194042 5.095814 38 H 4.368038 10.859008 8.761586 7.124562 7.040063 39 H 6.719338 12.846632 10.422490 9.402109 9.305202 40 H 7.133245 11.603991 8.207994 9.023024 8.992119 41 H 4.952388 9.328082 5.933047 6.585931 6.590065 42 H 4.897241 6.217031 2.301806 3.293265 4.059300 43 H 3.916809 6.655033 3.862138 2.494880 3.443551 6 7 8 9 10 6 N 0.000000 7 N 2.256551 0.000000 8 N 2.183974 1.351465 0.000000 9 N 7.964770 6.884548 6.021345 0.000000 10 N 15.529288 14.302867 13.519439 7.588528 0.000000 11 C 1.356902 1.317366 2.079598 7.948960 15.457697 12 C 1.318426 2.203965 1.343528 6.782735 14.316874 13 C 3.585373 2.427495 1.439317 4.675794 12.108752 14 C 4.258942 3.353078 2.455017 3.768017 11.349321 15 C 4.277378 3.201157 2.863529 4.626551 12.030626 16 C 4.179619 3.739372 3.460141 5.557518 12.876175 17 C 4.809210 4.306224 4.413473 6.592569 13.662410 18 C 5.499483 4.484175 4.884028 6.835532 13.649561 19 C 5.558902 4.033567 4.477739 6.140461 12.895679 20 C 4.951726 3.335419 3.470471 5.033216 12.103929 21 C 5.698656 4.551221 3.748192 2.371371 9.911292 22 C 6.696282 5.799869 4.840874 1.341178 8.883135 23 C 8.454095 7.943222 6.813275 2.298013 7.746154 24 C 8.846093 7.979670 6.997929 1.332275 6.837102 25 C 10.266299 9.281320 8.359235 2.430880 5.370031 26 C 11.270803 10.446919 9.441188 3.703683 4.808782 27 C 12.586044 11.663471 10.706256 4.843260 3.485254 28 C 12.979336 11.838956 11.003671 5.044172 2.586905 29 C 12.123979 10.829586 10.096676 4.205494 3.513772 30 C 10.755780 9.512332 8.748118 2.824322 4.828168 31 C 14.382203 13.187232 12.384606 6.440914 1.158893 32 H 2.146396 2.094198 3.118349 8.876182 16.343581 33 H 2.147336 3.226150 2.125997 6.597174 14.043210 34 H 4.035447 4.147277 3.618276 5.762034 13.095141 35 H 6.293174 5.365650 5.880731 7.766409 14.332819 36 H 6.183264 4.680033 4.142437 2.546334 9.714411 37 H 9.187253 8.847567 7.662854 3.329596 7.673559 38 H 11.126073 10.509674 9.413285 4.057680 5.601241 39 H 13.389004 12.568176 11.561013 5.802376 3.455871 40 H 12.612613 11.170287 10.546562 4.843296 3.505545 41 H 10.150753 8.763725 8.107655 2.464595 5.649331 42 H 4.202447 2.492512 2.047042 4.757842 11.960291 43 H 3.998928 3.234739 2.077947 4.616735 11.884894 11 12 13 14 15 11 C 0.000000 12 C 2.087437 0.000000 13 C 3.460154 2.512640 0.000000 14 C 4.253387 3.196482 1.545940 0.000000 15 C 4.001654 3.606092 2.540081 1.554858 0.000000 16 C 4.118070 3.744760 3.562634 2.554557 1.394793 17 C 4.530784 4.703005 4.686631 3.814920 2.383317 18 C 4.886811 5.456183 5.059265 4.338822 2.784291 19 C 4.769820 5.355270 4.408225 3.857877 2.436914 20 C 4.297125 4.472162 3.133909 2.574361 1.389808 21 C 5.599180 4.601266 2.497320 1.472731 2.419036 22 C 6.778308 5.502298 3.570088 2.558283 3.600627 23 C 8.795057 7.188386 5.619097 4.711449 5.820100 24 C 8.977527 7.609249 5.677374 4.775965 5.737538 25 C 10.334495 9.034724 6.997501 6.143263 7.009905 26 C 11.449338 10.006576 8.104754 7.269540 8.214018 27 C 12.708971 11.327804 9.340929 8.527534 9.407298 28 C 12.958974 11.759396 9.606155 8.812128 9.558073 29 C 11.991194 10.951152 8.698056 7.914998 8.551242 30 C 10.651722 9.581103 7.359137 6.544652 7.223486 31 C 14.329282 13.167343 10.978454 10.205614 10.910482 32 H 1.077535 3.127402 4.444190 5.204603 4.747079 33 H 3.144065 1.076155 2.839630 3.305318 4.007424 34 H 4.322470 3.541414 3.808818 2.788115 2.176460 35 H 5.641306 6.391587 6.128261 5.420965 3.866133 36 H 5.850955 5.194854 2.897564 2.185901 2.659456 37 H 9.633490 7.916450 6.527084 5.655654 6.781803 38 H 11.431033 9.844362 8.137488 7.310375 8.349578 39 H 13.580519 12.114516 10.214288 9.410290 10.335764 40 H 12.372044 11.486113 9.155440 8.410504 8.922957 41 H 9.938272 9.031786 6.732968 5.938246 6.489967 42 H 3.741935 3.330874 1.083370 2.176742 2.838063 43 H 4.120680 2.784838 1.088164 2.149394 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382589 0.000000 18 C 2.428051 1.390837 0.000000 19 C 2.819155 2.403051 1.386433 0.000000 20 C 2.388394 2.703648 2.350676 1.367530 0.000000 21 C 3.539023 4.664292 4.962599 4.269319 2.988591 22 C 4.478939 5.645916 6.065485 5.482962 4.278598 23 C 6.415847 7.609507 8.206846 7.783256 6.638949 24 C 6.523394 7.605953 7.973055 7.380939 6.283868 25 C 7.824384 8.817555 9.066813 8.412928 7.397204 26 C 8.941407 9.973993 10.317196 9.731577 8.703266 27 C 10.163217 11.132323 11.385975 10.755747 9.786650 28 C 10.397511 11.262498 11.346986 10.623533 9.741930 29 C 9.460533 10.258259 10.227981 9.434281 8.599538 30 C 8.138548 8.993490 9.030074 8.255650 7.350565 31 C 11.755179 12.571849 12.595827 11.852045 11.024756 32 H 4.765041 4.896510 5.086315 5.044034 4.833225 33 H 4.069594 5.181259 6.092557 6.048917 5.076084 34 H 1.079256 2.126784 3.391832 3.896968 3.387970 35 H 3.384012 2.124769 1.086382 2.173093 3.358102 36 H 3.936651 4.840128 4.828809 3.894837 2.683984 37 H 7.274323 8.475744 9.151162 8.797126 7.665682 38 H 8.984121 10.087520 10.567333 10.069507 8.993802 39 H 11.041935 12.036879 12.350800 11.762271 10.779620 40 H 9.875085 10.572927 10.403380 9.545581 8.807126 41 H 7.474208 8.257836 8.180682 7.333759 6.472708 42 H 4.063115 5.002431 5.078700 4.172808 2.928675 43 H 4.408324 5.629525 6.098271 5.467066 4.161113 21 22 23 24 25 21 C 0.000000 22 C 1.376929 0.000000 23 C 3.776117 2.414411 0.000000 24 C 3.516113 2.218857 1.404633 0.000000 25 C 4.793218 3.598910 2.551700 1.467186 0.000000 26 C 6.003797 4.716070 3.012311 2.499364 1.396911 27 C 7.200533 5.971609 4.393839 3.765024 2.413180 28 C 7.395556 6.316313 5.204112 4.250254 2.783291 29 C 6.457466 5.539087 4.960102 3.744987 2.413667 30 C 5.094292 4.158433 3.788401 2.469852 1.397722 31 C 8.774382 7.729155 6.607243 5.678623 4.211689 32 H 6.512028 7.741317 9.817122 9.949312 11.283579 33 H 4.625474 5.283566 6.663000 7.260813 8.709638 34 H 3.868570 4.583109 6.223764 6.560916 7.924375 35 H 5.999771 7.063029 9.154281 8.888987 9.923068 36 H 1.080863 2.083370 4.441851 3.854149 4.912498 37 H 4.819695 3.474014 1.077640 2.233144 2.933533 38 H 6.181412 4.825787 2.704121 2.735640 2.159281 39 H 8.131222 6.856202 5.045114 4.638401 3.393285 40 H 6.939762 6.180868 5.902531 4.610309 3.394426 41 H 4.468525 3.772755 4.061042 2.658643 2.142403 42 H 2.687067 3.874080 6.063161 5.880621 7.076003 43 H 2.807694 3.528695 5.239995 5.438645 6.759974 26 27 28 29 30 26 C 0.000000 27 C 1.382634 0.000000 28 C 2.403384 1.397082 0.000000 29 C 2.785893 2.423687 1.398076 0.000000 30 C 2.412808 2.784763 2.402671 1.381538 0.000000 31 C 3.708745 2.445505 1.428398 2.446278 3.707994 32 H 12.432151 13.673010 13.870330 12.856443 11.533236 33 H 9.568504 10.919806 11.468511 10.769787 9.398741 34 H 8.926041 10.202249 10.576221 9.752877 8.412050 35 H 11.170708 12.194634 12.102397 10.965617 9.821536 36 H 6.232694 7.303787 7.294420 6.208831 4.911787 37 H 2.874620 4.204624 5.249291 5.290387 4.304738 38 H 1.080334 2.124847 3.376051 3.866133 3.398799 39 H 2.141404 1.079893 2.150955 3.401255 3.864638 40 H 3.865905 3.400984 2.151581 1.080033 2.141454 41 H 3.387436 3.864515 3.385713 2.140028 1.079827 42 H 8.266326 9.417214 9.535182 8.528600 7.243660 43 H 7.752584 9.007554 9.378406 8.582158 7.257271 31 32 33 34 35 31 C 0.000000 32 H 15.224923 0.000000 33 H 12.888548 4.156089 0.000000 34 H 11.960237 5.047444 3.618378 0.000000 35 H 13.308403 5.675127 7.050334 4.246314 0.000000 36 H 8.610930 6.664970 5.393610 4.501443 5.815238 37 H 6.579888 10.672757 7.286139 6.973718 10.083586 38 H 4.568321 12.447323 9.301543 8.840414 11.449321 39 H 2.665904 14.565229 11.640975 11.012924 13.161350 40 H 2.666183 13.184026 11.392007 10.267213 11.082548 41 H 4.583345 10.772215 8.959811 7.862081 8.957592 42 H 10.858399 4.582099 3.825921 4.536518 6.112303 43 H 10.754616 5.145593 2.777411 4.461490 7.174390 36 37 38 39 40 36 H 0.000000 37 H 5.516545 0.000000 38 H 6.581614 2.202833 0.000000 39 H 8.300012 4.645307 2.447298 0.000000 40 H 6.534934 6.311898 4.946111 4.291517 0.000000 41 H 4.108461 4.786863 4.288331 4.944404 2.472988 42 H 2.666589 7.032678 8.427180 10.342052 8.873948 43 H 3.359770 6.060566 7.695349 9.819416 9.121341 41 42 43 41 H 0.000000 42 H 6.516367 0.000000 43 H 6.755094 1.780455 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): 0.3332172 0.0585403 0.0556662 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 2821.3311119072 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 = 2821.2959649355 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= 0.000423 0.001581 -0.002782 Rot= 1.000000 -0.000156 -0.000033 -0.000071 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 2054 1757. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 1927 1810. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80665874 A.U. after 12 cycles NFock= 12 Conv=0.63D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 0.000590376 -0.000436535 -0.000523802 2 9 0.000303516 0.000125165 0.000296329 3 9 -0.000336964 0.000212496 -0.000101258 4 8 -0.000567641 -0.000749972 0.000984803 5 1 0.000340833 -0.000010266 0.000080237 6 7 0.000190764 -0.000653263 0.000219888 7 7 0.000282998 0.000773104 0.000119981 8 7 -0.000310193 0.000099685 -0.000444930 9 7 0.000200821 0.000257569 -0.000388114 10 7 -0.000075068 0.001379487 -0.000267235 11 6 -0.000418437 -0.000155158 0.000974432 12 6 0.000055170 -0.000284791 -0.000828911 13 6 0.000430108 -0.000156282 0.000111697 14 6 0.000351083 0.001057526 -0.000427497 15 6 -0.000715945 -0.000906588 -0.000576502 16 6 0.000156289 0.000326554 0.000193389 17 6 -0.000258923 -0.000872310 -0.000193277 18 6 0.000064800 0.001403544 -0.000000497 19 6 0.000156239 -0.001408483 0.000121117 20 6 0.000045867 0.001455286 -0.000060790 21 6 -0.000133456 -0.000347697 0.000223040 22 6 -0.000451635 0.000351618 0.000319983 23 6 -0.000483583 0.000335353 0.000054672 24 6 0.000443636 -0.000460134 -0.000207207 25 6 0.000040139 0.000016942 0.000020932 26 6 -0.000082739 -0.000073949 0.000265432 27 6 -0.000000487 -0.000446554 0.000239620 28 6 -0.000044893 0.001777036 -0.000521790 29 6 0.000116911 -0.000111281 -0.000420181 30 6 -0.000104640 0.000508760 0.000172948 31 6 0.000152624 -0.002965533 0.000639458 32 1 -0.000020754 -0.000040536 0.000180475 33 1 0.000057714 0.000158961 -0.000123558 34 1 0.000050562 0.000039641 -0.000078609 35 1 0.000048306 -0.000012630 0.000103828 36 1 -0.000021367 -0.000052458 0.000021994 37 1 -0.000029625 0.000058613 -0.000127821 38 1 -0.000059298 0.000122004 0.000102282 39 1 0.000022282 -0.000006148 -0.000081948 40 1 0.000027867 -0.000024880 -0.000074079 41 1 -0.000014480 -0.000057312 0.000095906 42 1 -0.000052983 -0.000328966 0.000074972 43 1 0.000054208 0.000102379 -0.000169412 ------------------------------------------------------------------- Cartesian Forces: Max 0.002965533 RMS 0.000517530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003051051 RMS 0.000346712 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 4 2 5 6 7 DE= -6.78D-06 DEPred=-1.16D-04 R= 5.82D-02 Trust test= 5.82D-02 RLast= 7.45D-02 DXMaxT set to 9.29D-02 ITU= -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00298 0.00908 0.01106 0.01205 0.01216 Eigenvalues --- 0.01300 0.01471 0.01629 0.01666 0.01716 Eigenvalues --- 0.01785 0.01841 0.01871 0.02002 0.02065 Eigenvalues --- 0.02094 0.02122 0.02125 0.02184 0.02192 Eigenvalues --- 0.02195 0.02225 0.02225 0.02249 0.02254 Eigenvalues --- 0.02256 0.02259 0.02281 0.02300 0.02343 Eigenvalues --- 0.02359 0.02496 0.02518 0.02549 0.02639 Eigenvalues --- 0.03190 0.04579 0.05493 0.06213 0.06885 Eigenvalues --- 0.07404 0.08010 0.09200 0.11505 0.12679 Eigenvalues --- 0.15672 0.15987 0.15995 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16009 0.16015 0.16036 Eigenvalues --- 0.16183 0.17214 0.18998 0.21811 0.22061 Eigenvalues --- 0.22208 0.22990 0.23467 0.23495 0.23600 Eigenvalues --- 0.23786 0.23956 0.24357 0.24888 0.24925 Eigenvalues --- 0.24965 0.24995 0.24999 0.25615 0.25789 Eigenvalues --- 0.27373 0.27664 0.28171 0.29408 0.33843 Eigenvalues --- 0.34695 0.34874 0.35438 0.35523 0.35773 Eigenvalues --- 0.35838 0.35881 0.35917 0.35946 0.35987 Eigenvalues --- 0.36031 0.36301 0.36324 0.36435 0.37378 Eigenvalues --- 0.40098 0.41267 0.42149 0.42905 0.42967 Eigenvalues --- 0.43755 0.43873 0.44775 0.46091 0.46177 Eigenvalues --- 0.46594 0.47015 0.47288 0.47314 0.48687 Eigenvalues --- 0.48981 0.50382 0.51889 0.52207 0.53191 Eigenvalues --- 0.53768 0.54248 0.54851 0.56571 0.57122 Eigenvalues --- 0.60006 0.64079 1.28739 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 RFO step: Lambda=-1.79994225D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.59631 0.29479 0.10890 Iteration 1 RMS(Cart)= 0.01361791 RMS(Int)= 0.00012035 Iteration 2 RMS(Cart)= 0.00014554 RMS(Int)= 0.00000154 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33693 0.00012 -0.00072 0.00182 0.00109 3.33802 R2 3.16727 0.00008 0.00056 0.00030 0.00086 3.16813 R3 2.55092 -0.00043 -0.00007 -0.00082 -0.00089 2.55004 R4 2.60494 -0.00018 -0.00228 0.00197 -0.00031 2.60463 R5 1.82409 -0.00034 -0.00053 0.00058 0.00006 1.82415 R6 2.65690 0.00071 -0.00017 0.00166 0.00149 2.65839 R7 2.56417 0.00028 0.00031 -0.00019 0.00012 2.56429 R8 2.49146 -0.00081 -0.00018 -0.00013 -0.00031 2.49115 R9 2.55390 -0.00030 -0.00035 0.00073 0.00038 2.55428 R10 2.48946 -0.00027 -0.00014 -0.00005 -0.00018 2.48928 R11 2.53890 0.00047 -0.00002 0.00038 0.00036 2.53926 R12 2.71991 -0.00011 0.00026 -0.00055 -0.00030 2.71962 R13 2.53446 -0.00048 -0.00080 0.00021 -0.00059 2.53387 R14 2.51764 0.00003 0.00139 -0.00151 -0.00012 2.51752 R15 2.18999 0.00021 0.00014 -0.00013 0.00001 2.19000 R16 2.03625 -0.00018 -0.00023 0.00021 -0.00002 2.03622 R17 2.03364 -0.00020 -0.00024 0.00014 -0.00010 2.03354 R18 2.92140 0.00018 0.00002 -0.00014 -0.00012 2.92128 R19 2.04727 -0.00031 -0.00031 0.00022 -0.00010 2.04718 R20 2.05633 -0.00013 -0.00026 0.00018 -0.00008 2.05625 R21 2.93826 0.00064 0.00351 -0.00329 0.00022 2.93848 R22 2.78306 -0.00049 -0.00168 0.00162 -0.00007 2.78299 R23 2.63578 -0.00030 -0.00048 0.00029 -0.00018 2.63559 R24 2.62636 0.00097 0.00064 0.00022 0.00087 2.62722 R25 2.61271 -0.00003 -0.00018 0.00035 0.00017 2.61288 R26 2.03950 -0.00004 -0.00017 0.00026 0.00008 2.03958 R27 2.62830 0.00065 0.00088 -0.00002 0.00086 2.62916 R28 2.61998 -0.00062 -0.00122 0.00010 -0.00112 2.61886 R29 2.05296 -0.00010 -0.00023 0.00011 -0.00012 2.05284 R30 2.58426 -0.00077 -0.00069 -0.00032 -0.00101 2.58325 R31 2.60202 -0.00075 0.00080 -0.00153 -0.00073 2.60129 R32 2.04253 -0.00005 -0.00009 0.00001 -0.00009 2.04245 R33 2.65437 -0.00013 -0.00122 0.00081 -0.00041 2.65396 R34 2.03644 -0.00012 -0.00015 0.00002 -0.00012 2.03632 R35 2.77258 0.00020 0.00021 -0.00003 0.00019 2.77277 R36 2.63978 0.00022 0.00027 -0.00017 0.00009 2.63987 R37 2.64131 0.00029 0.00001 0.00042 0.00044 2.64175 R38 2.61280 -0.00031 -0.00004 -0.00039 -0.00043 2.61237 R39 2.04154 -0.00014 -0.00027 0.00025 -0.00001 2.04152 R40 2.64010 0.00016 0.00013 0.00013 0.00026 2.64037 R41 2.04070 -0.00006 -0.00017 0.00019 0.00002 2.04072 R42 2.64198 0.00020 0.00011 0.00003 0.00014 2.64212 R43 2.69928 -0.00023 -0.00025 0.00001 -0.00024 2.69904 R44 2.61073 -0.00032 -0.00004 -0.00034 -0.00038 2.61034 R45 2.04097 -0.00004 -0.00016 0.00023 0.00007 2.04104 R46 2.04058 -0.00011 -0.00014 0.00003 -0.00011 2.04047 A1 1.55426 -0.00049 -0.00008 -0.00117 -0.00126 1.55300 A2 1.90759 0.00014 0.00116 -0.00139 -0.00024 1.90736 A3 1.78998 -0.00044 -0.00132 0.00201 0.00069 1.79067 A4 1.78670 -0.00073 -0.00153 0.00208 0.00055 1.78724 A5 1.91515 0.00037 0.00089 -0.00122 -0.00033 1.91482 A6 2.10914 -0.00065 -0.00049 -0.00009 -0.00058 2.10856 A7 2.25239 0.00029 -0.00064 0.00173 0.00109 2.25348 A8 1.95806 -0.00045 -0.00034 -0.00076 -0.00110 1.95696 A9 2.00852 0.00077 0.00172 -0.00238 -0.00066 2.00786 A10 2.15170 -0.00033 -0.00084 0.00124 0.00040 2.15210 A11 2.12295 -0.00044 -0.00088 0.00111 0.00023 2.12318 A12 1.92430 0.00003 0.00024 -0.00047 -0.00023 1.92407 A13 2.21964 -0.00005 -0.00006 0.00030 0.00024 2.21988 A14 2.13925 0.00002 -0.00018 0.00016 -0.00001 2.13924 A15 1.93028 -0.00004 0.00032 -0.00055 -0.00024 1.93004 A16 1.87867 -0.00001 -0.00014 0.00012 -0.00002 1.87865 A17 1.91673 0.00000 -0.00023 0.00089 0.00066 1.91739 A18 1.92907 -0.00006 0.00080 -0.00189 -0.00110 1.92797 A19 1.88689 0.00016 0.00002 0.00074 0.00076 1.88765 A20 1.92249 -0.00006 -0.00078 0.00071 -0.00007 1.92242 A21 1.83214 0.00004 -0.00062 0.00085 0.00023 1.83238 A22 1.95215 0.00030 -0.00009 0.00065 0.00056 1.95271 A23 1.96266 -0.00066 -0.00021 -0.00310 -0.00331 1.95935 A24 1.91992 0.00004 -0.00004 0.00071 0.00067 1.92059 A25 1.94814 0.00020 0.00122 -0.00060 0.00061 1.94875 A26 1.85070 0.00009 -0.00022 0.00149 0.00127 1.85197 A27 2.09281 -0.00008 -0.00170 0.00179 0.00009 2.09290 A28 2.12601 0.00023 0.00108 -0.00138 -0.00029 2.12572 A29 2.06161 -0.00015 0.00059 -0.00052 0.00007 2.06169 A30 2.06317 0.00018 0.00101 -0.00055 0.00047 2.06364 A31 2.14162 -0.00006 -0.00121 0.00105 -0.00016 2.14145 A32 2.07695 -0.00012 0.00026 -0.00067 -0.00042 2.07654 A33 2.06191 -0.00010 -0.00013 0.00018 0.00005 2.06196 A34 2.08752 0.00017 0.00089 -0.00080 0.00008 2.08760 A35 2.13281 -0.00007 -0.00083 0.00081 -0.00002 2.13279 A36 2.09132 -0.00037 -0.00158 -0.00004 -0.00161 2.08971 A37 2.05248 0.00022 0.00082 0.00023 0.00105 2.05353 A38 2.13856 0.00015 0.00069 -0.00008 0.00061 2.13917 A39 2.04554 0.00074 0.00354 -0.00074 0.00280 2.04834 A40 2.03069 0.00058 0.00252 -0.00131 0.00122 2.03190 A41 2.08388 -0.00025 0.00035 0.00021 0.00056 2.08445 A42 2.16778 -0.00033 -0.00297 0.00125 -0.00172 2.16606 A43 2.22872 -0.00117 0.00017 -0.00266 -0.00249 2.22622 A44 2.04049 0.00062 0.00038 0.00119 0.00157 2.04206 A45 2.01392 0.00055 -0.00055 0.00147 0.00092 2.01484 A46 1.96703 0.00063 0.00045 0.00090 0.00135 1.96838 A47 2.19462 -0.00093 -0.00048 -0.00119 -0.00166 2.19295 A48 2.12023 0.00030 -0.00002 0.00027 0.00025 2.12047 A49 1.95258 0.00020 0.00004 0.00037 0.00041 1.95299 A50 2.10123 -0.00016 -0.00072 0.00058 -0.00014 2.10108 A51 2.22933 -0.00004 0.00069 -0.00093 -0.00024 2.22909 A52 1.99278 0.00011 -0.00005 0.00069 0.00064 1.99342 A53 2.10235 -0.00006 -0.00027 -0.00017 -0.00044 2.10191 A54 2.18802 -0.00005 0.00032 -0.00053 -0.00021 2.18781 A55 2.12088 -0.00009 -0.00037 0.00020 -0.00017 2.12071 A56 2.07847 0.00007 0.00029 -0.00009 0.00020 2.07867 A57 2.08383 0.00002 0.00008 -0.00011 -0.00003 2.08380 A58 2.10308 0.00007 0.00002 0.00008 0.00010 2.10318 A59 2.10779 0.00006 0.00009 -0.00003 0.00007 2.10786 A60 2.07230 -0.00013 -0.00011 -0.00006 -0.00017 2.07213 A61 2.08875 -0.00014 -0.00029 0.00022 -0.00007 2.08868 A62 2.10008 0.00001 -0.00011 0.00005 -0.00006 2.10002 A63 2.09436 0.00013 0.00040 -0.00027 0.00013 2.09448 A64 2.09871 0.00014 0.00040 -0.00037 0.00003 2.09874 A65 2.09230 -0.00072 -0.00049 -0.00019 -0.00068 2.09162 A66 2.09218 0.00058 0.00009 0.00056 0.00065 2.09283 A67 2.08785 -0.00001 -0.00025 0.00030 0.00005 2.08790 A68 2.09372 0.00008 0.00042 -0.00039 0.00004 2.09376 A69 2.10161 -0.00007 -0.00017 0.00008 -0.00009 2.10152 A70 2.10414 -0.00008 0.00005 -0.00013 -0.00009 2.10406 A71 2.07952 0.00006 0.00030 -0.00040 -0.00010 2.07942 A72 2.09952 0.00002 -0.00035 0.00054 0.00019 2.09971 A73 3.10687 0.00305 0.02232 0.01850 0.04081 3.14769 A74 3.14121 0.00000 0.00023 -0.00044 -0.00022 3.14099 D1 -0.01060 0.00024 0.00171 0.00290 0.00461 -0.00599 D2 3.07627 0.00017 0.00079 0.00250 0.00329 3.07956 D3 0.00772 -0.00026 -0.00201 -0.00283 -0.00485 0.00287 D4 3.13951 -0.00009 -0.00103 -0.00079 -0.00182 3.13769 D5 -2.85366 -0.00014 -0.00542 0.00597 0.00055 -2.85311 D6 -0.77220 0.00008 -0.00589 0.00769 0.00179 -0.77041 D7 1.30812 -0.00004 -0.00639 0.00791 0.00153 1.30964 D8 0.00107 0.00015 -0.00028 0.00363 0.00335 0.00442 D9 3.13681 -0.00000 0.00034 -0.00115 -0.00082 3.13600 D10 -0.01025 -0.00008 0.00000 -0.00159 -0.00159 -0.01183 D11 3.13293 -0.00002 0.00109 -0.00193 -0.00084 3.13209 D12 -0.01420 0.00010 -0.00039 0.00277 0.00238 -0.01182 D13 -3.04402 0.00000 0.00166 -0.00091 0.00075 -3.04327 D14 0.00815 -0.00015 0.00042 -0.00401 -0.00360 0.00455 D15 -3.12770 -0.00000 -0.00018 0.00068 0.00049 -3.12721 D16 0.01614 0.00000 0.00027 -0.00076 -0.00049 0.01565 D17 -3.12695 -0.00006 -0.00075 -0.00044 -0.00119 -3.12815 D18 3.03411 0.00003 -0.00197 0.00313 0.00116 3.03527 D19 -0.10899 -0.00003 -0.00300 0.00346 0.00046 -0.10852 D20 1.76292 -0.00007 -0.00139 0.00063 -0.00076 1.76216 D21 -0.34608 0.00004 -0.00246 0.00320 0.00073 -0.34534 D22 -2.43916 0.00012 -0.00131 0.00175 0.00045 -2.43871 D23 -1.24306 -0.00017 0.00099 -0.00360 -0.00262 -1.24568 D24 2.93113 -0.00006 -0.00009 -0.00103 -0.00112 2.93001 D25 0.83805 0.00002 0.00107 -0.00247 -0.00141 0.83664 D26 0.01056 -0.00015 -0.00090 -0.00213 -0.00302 0.00754 D27 -3.07896 -0.00004 0.00000 -0.00169 -0.00169 -3.08065 D28 -0.00468 -0.00005 -0.00066 -0.00006 -0.00072 -0.00540 D29 -3.13850 0.00004 0.00037 0.00024 0.00061 -3.13789 D30 1.19668 0.00050 0.00307 0.01439 0.01746 1.21414 D31 -0.90623 0.00011 0.00356 0.01275 0.01631 -0.88992 D32 -2.95562 -0.00016 0.00311 0.01082 0.01393 -2.94168 D33 -3.00775 0.00042 0.00362 0.01297 0.01659 -2.99116 D34 1.17253 0.00002 0.00410 0.01133 0.01543 1.18796 D35 -0.87686 -0.00024 0.00365 0.00940 0.01305 -0.86380 D36 -0.90237 0.00042 0.00315 0.01317 0.01632 -0.88605 D37 -3.00528 0.00002 0.00364 0.01153 0.01517 -2.99011 D38 1.22852 -0.00024 0.00319 0.00960 0.01279 1.24131 D39 -0.04919 -0.00044 0.00263 -0.01287 -0.01024 -0.05943 D40 -3.10956 -0.00045 0.00299 -0.01136 -0.00837 -3.11794 D41 1.97968 -0.00019 0.00179 -0.01098 -0.00919 1.97049 D42 -1.08069 -0.00020 0.00215 -0.00947 -0.00733 -1.08801 D43 -2.19447 0.00013 0.00310 -0.01043 -0.00732 -2.20179 D44 1.02835 0.00012 0.00345 -0.00892 -0.00546 1.02289 D45 0.09886 -0.00013 -0.00067 0.00022 -0.00044 0.09841 D46 -3.03063 -0.00013 -0.00078 -0.00010 -0.00088 -3.03151 D47 -1.95502 0.00013 -0.00056 0.00161 0.00105 -1.95398 D48 1.19868 0.00013 -0.00068 0.00128 0.00061 1.19928 D49 2.23747 -0.00009 -0.00106 0.00016 -0.00090 2.23657 D50 -0.89201 -0.00009 -0.00117 -0.00017 -0.00134 -0.89335 D51 -3.08939 0.00000 0.00003 0.00067 0.00070 -3.08869 D52 -0.00621 -0.00006 0.00128 -0.00273 -0.00144 -0.00765 D53 -0.02605 0.00003 -0.00028 -0.00083 -0.00111 -0.02716 D54 3.05713 -0.00003 0.00096 -0.00422 -0.00325 3.05388 D55 0.04032 -0.00013 0.00359 -0.00660 -0.00300 0.03732 D56 3.13752 -0.00002 0.00109 -0.00244 -0.00134 3.13617 D57 -3.02145 -0.00014 0.00405 -0.00522 -0.00117 -3.02262 D58 0.07575 -0.00003 0.00154 -0.00106 0.00049 0.07623 D59 3.13642 -0.00004 -0.00018 -0.00160 -0.00177 3.13465 D60 -0.05211 -0.00001 -0.00188 0.00279 0.00092 -0.05119 D61 0.05102 0.00001 -0.00133 0.00161 0.00028 0.05130 D62 -3.13751 0.00005 -0.00303 0.00600 0.00298 -3.13453 D63 -3.10348 0.00001 0.00085 0.00165 0.00251 -3.10097 D64 0.08051 0.00004 0.00255 -0.00111 0.00145 0.08196 D65 0.08572 -0.00002 0.00260 -0.00283 -0.00022 0.08549 D66 -3.01348 0.00002 0.00431 -0.00559 -0.00128 -3.01476 D67 -0.03715 0.00002 -0.00126 0.00088 -0.00038 -0.03753 D68 3.05988 -0.00002 -0.00305 0.00379 0.00074 3.06062 D69 3.05268 0.00015 -0.00329 0.00528 0.00198 3.05466 D70 -0.04324 0.00001 -0.00077 0.00104 0.00026 -0.04298 D71 0.09270 -0.00002 0.00167 -0.00317 -0.00150 0.09120 D72 -3.10808 -0.00010 0.00068 -0.00359 -0.00291 -3.11099 D73 -3.06084 -0.00002 0.00178 -0.00285 -0.00106 -3.06190 D74 0.02156 -0.00009 0.00079 -0.00327 -0.00247 0.01909 D75 -0.00358 0.00024 0.00200 0.00232 0.00432 0.00075 D76 3.12980 0.00015 0.00091 0.00201 0.00292 3.13272 D77 -3.13448 0.00005 0.00094 0.00008 0.00102 -3.13346 D78 -0.00110 -0.00004 -0.00016 -0.00023 -0.00039 -0.00149 D79 -3.06704 -0.00008 0.00132 -0.00333 -0.00201 -3.06906 D80 0.07485 -0.00006 0.00140 -0.00327 -0.00187 0.07298 D81 0.08324 0.00002 0.00248 -0.00301 -0.00053 0.08271 D82 -3.05805 0.00003 0.00256 -0.00295 -0.00039 -3.05844 D83 -3.13866 0.00000 0.00002 -0.00005 -0.00003 -3.13869 D84 0.00906 -0.00000 -0.00000 -0.00002 -0.00002 0.00903 D85 0.00263 -0.00001 -0.00006 -0.00011 -0.00017 0.00246 D86 -3.13284 -0.00002 -0.00008 -0.00008 -0.00016 -3.13300 D87 3.13883 -0.00000 0.00002 -0.00000 0.00001 3.13885 D88 -0.00112 -0.00001 0.00007 -0.00023 -0.00016 -0.00128 D89 -0.00246 0.00001 0.00009 0.00006 0.00015 -0.00231 D90 3.14077 0.00001 0.00015 -0.00017 -0.00002 3.14075 D91 -0.00090 0.00001 -0.00002 0.00010 0.00008 -0.00082 D92 -3.14064 -0.00000 -0.00004 0.00009 0.00005 -3.14059 D93 3.13469 0.00001 0.00001 0.00007 0.00007 3.13477 D94 -0.00504 0.00001 -0.00001 0.00005 0.00004 -0.00500 D95 -0.00103 0.00000 0.00007 -0.00003 0.00004 -0.00099 D96 3.14127 -0.00001 0.00002 -0.00010 -0.00008 3.14120 D97 3.13871 0.00001 0.00008 -0.00002 0.00006 3.13878 D98 -0.00217 -0.00000 0.00004 -0.00009 -0.00005 -0.00221 D99 0.00120 -0.00000 -0.00003 -0.00002 -0.00005 0.00114 D100 -3.14127 -0.00000 -0.00008 0.00007 -0.00001 -3.14128 D101 -3.14111 0.00000 0.00001 0.00004 0.00006 -3.14105 D102 -0.00039 0.00000 -0.00004 0.00014 0.00010 -0.00029 D103 0.00056 -0.00000 -0.00005 0.00001 -0.00004 0.00052 D104 3.14050 0.00000 -0.00011 0.00024 0.00013 3.14063 D105 -3.14015 -0.00000 0.00000 -0.00008 -0.00008 -3.14023 D106 -0.00022 0.00000 -0.00006 0.00015 0.00009 -0.00012 Item Value Threshold Converged? Maximum Force 0.003051 0.000002 NO RMS Force 0.000347 0.000001 NO Maximum Displacement 0.074047 0.000006 NO RMS Displacement 0.013623 0.000004 NO Predicted change in Energy=-9.007077D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230599 5.341432 7.761135 2 9 0 -0.221231 7.375593 1.440357 3 9 0 3.011634 10.090462 4.849801 4 8 0 2.760980 5.893535 5.087097 5 1 0 1.816910 5.703359 5.021048 6 7 0 4.880082 6.229831 1.523855 7 7 0 4.828103 8.232194 2.561927 8 7 0 4.706627 7.227968 3.458463 9 7 0 1.905741 7.716062 8.765041 10 7 0 -0.140788 9.178893 15.917039 11 6 0 4.932089 7.581898 1.421094 12 6 0 4.728280 6.045642 2.820329 13 6 0 4.444651 7.506170 4.845962 14 6 0 2.949772 7.284992 5.171779 15 6 0 2.062672 8.053343 4.151660 16 6 0 1.267359 7.346058 3.250327 17 6 0 0.541242 8.062272 2.316737 18 6 0 0.535039 9.453308 2.290699 19 6 0 1.353521 10.160589 3.156951 20 6 0 2.106749 9.438418 4.040012 21 6 0 2.598688 7.815868 6.499839 22 6 0 2.236034 7.102152 7.619642 23 6 0 1.790376 5.502080 9.370810 24 6 0 1.659327 6.849076 9.746065 25 6 0 1.276078 7.325354 11.079933 26 6 0 1.095976 6.441698 12.146804 27 6 0 0.731396 6.912815 13.394273 28 6 0 0.542979 8.283651 13.588006 29 6 0 0.722960 9.176219 12.526992 30 6 0 1.087120 8.695314 11.284333 31 6 0 0.165812 8.774272 14.875251 32 1 0 5.058315 8.099693 0.484605 33 1 0 4.633684 5.106564 3.337225 34 1 0 1.239925 6.267570 3.218684 35 1 0 -0.152570 9.941788 1.606108 36 1 0 2.614432 8.890006 6.618778 37 1 0 1.636559 4.629093 9.983509 38 1 0 1.243824 5.379587 12.015769 39 1 0 0.593860 6.227186 14.217185 40 1 0 0.576369 10.235012 12.681974 41 1 0 1.228174 9.374763 10.457074 42 1 0 4.724726 8.535831 5.032879 43 1 0 5.030925 6.838390 5.473947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.078242 0.000000 3 F 5.624870 5.426439 0.000000 4 O 2.781475 4.938500 4.211096 0.000000 5 H 2.794674 4.446542 4.550095 0.965297 0.000000 6 N 6.834667 5.229067 5.427475 4.159372 4.678734 7 N 6.491170 5.242848 3.462237 4.014823 4.637840 8 N 5.310623 5.327131 3.605925 2.866827 3.621680 9 N 2.598505 7.634849 4.710614 4.192889 4.251629 10 N 9.320320 14.588786 11.543504 11.683385 11.603213 11 C 7.246645 5.157484 4.662303 4.582997 5.117902 12 C 5.580850 5.307613 4.840062 3.005269 3.665569 13 C 4.252804 5.778031 2.955016 2.343818 3.191520 14 C 3.316534 4.897651 2.824563 1.406757 1.951323 15 C 4.517850 3.609255 2.353249 2.455085 2.517669 16 C 5.029289 2.343664 3.623888 2.777490 2.477079 17 C 6.316515 1.349421 4.078333 4.159994 3.808556 18 C 7.050398 2.368950 3.617802 5.044466 4.812496 19 C 6.722503 3.630804 2.370654 4.890209 4.853502 20 C 5.536008 4.053757 1.378310 3.753745 3.872610 21 C 2.801640 5.808971 2.840234 2.391139 2.694568 22 C 1.766404 6.655560 4.147719 2.854840 2.980768 23 C 1.676501 8.393371 6.556236 4.409706 4.354497 24 C 2.557203 8.532204 6.025672 4.881873 4.864492 25 C 3.982647 9.755300 7.033670 6.337912 6.295511 26 C 4.661765 10.827521 8.380303 7.274077 7.200090 27 C 6.037309 12.000740 9.397070 8.612045 8.529479 28 C 6.742192 12.205489 9.258243 9.104815 9.037344 29 C 6.300156 11.271523 8.063072 8.383411 8.342463 30 C 4.996898 10.017849 6.859548 7.004107 6.979479 31 C 8.164459 13.513048 10.504319 10.528130 10.452844 32 H 8.279605 5.413999 5.216033 5.597125 6.068643 33 H 5.039936 5.684787 5.455105 2.681118 3.335512 34 H 4.740573 2.554434 4.518185 2.438130 1.974782 35 H 8.045316 2.572459 4.533854 6.082302 5.788345 36 H 3.747624 6.095119 2.174429 3.368436 3.652876 37 H 2.408165 9.164065 7.620521 5.180540 5.080610 38 H 4.367733 10.861388 8.756060 7.111428 7.025623 39 H 6.718933 12.854203 10.417218 9.389689 9.291888 40 H 7.134301 11.626968 8.203313 9.016823 8.986913 41 H 4.953857 9.348723 5.927433 6.580660 6.586060 42 H 4.885513 6.222126 2.320577 3.292562 4.059363 43 H 3.913302 6.644063 3.878539 2.488986 3.438503 6 7 8 9 10 6 N 0.000000 7 N 2.256048 0.000000 8 N 2.183820 1.351667 0.000000 9 N 7.968084 6.876425 6.020213 0.000000 10 N 15.526424 14.280936 13.509984 7.581506 0.000000 11 C 1.356964 1.317270 2.080138 7.944202 15.440755 12 C 1.318261 2.204030 1.343718 6.789451 14.319529 13 C 3.585392 2.427131 1.439160 4.674323 12.099298 14 C 4.259907 3.352110 2.454637 3.766611 11.340152 15 C 4.262435 3.194815 2.855216 4.628355 12.022739 16 C 4.156734 3.733367 3.447583 5.563857 12.875860 17 C 4.776195 4.297228 4.398867 6.600177 13.663097 18 C 5.464271 4.471586 4.870108 6.842072 13.645849 19 C 5.527612 4.018143 4.464806 6.142583 12.884741 20 C 4.931273 3.323474 3.461742 5.033171 12.090598 21 C 5.699183 4.544312 3.746865 2.370923 9.901829 22 C 6.701534 5.794506 4.840978 1.340865 8.877440 23 C 8.464667 7.939911 6.814620 2.298256 7.752514 24 C 8.852201 7.972828 6.997394 1.332213 6.837352 25 C 10.271691 9.273384 8.358525 2.430607 5.370355 26 C 11.278803 10.440523 9.441519 3.703518 4.820425 27 C 12.593048 11.656049 10.706171 4.842941 3.501452 28 C 12.983543 11.829597 11.002640 5.043835 2.587159 29 C 12.125671 10.818775 10.094727 4.205152 3.498355 30 C 10.757885 9.502094 8.746323 2.824165 4.817009 31 C 14.386045 13.177585 12.383582 6.440639 1.158898 32 H 2.146670 2.094235 3.118881 8.868569 16.320397 33 H 2.147266 3.226213 2.126117 6.611531 14.058136 34 H 4.015547 4.143199 3.605257 5.770920 13.100779 35 H 6.254037 5.351953 5.865819 7.774369 14.331256 36 H 6.178021 4.668093 4.138507 2.546926 9.702183 37 H 9.200464 8.845799 7.665226 3.329640 7.685468 38 H 11.136676 10.505215 9.414616 4.057645 5.618878 39 H 13.397475 12.561605 11.561424 5.802039 3.484507 40 H 12.612178 11.158130 10.543932 4.843005 3.477837 41 H 10.150341 8.752045 8.104870 2.464418 5.632375 42 H 4.201787 2.491683 2.046855 4.748446 11.939502 43 H 3.999540 3.234762 2.078248 4.622596 11.886242 11 12 13 14 15 11 C 0.000000 12 C 2.087937 0.000000 13 C 3.460210 2.513320 0.000000 14 C 4.252690 3.198187 1.545877 0.000000 15 C 3.988961 3.592878 2.540723 1.554976 0.000000 16 C 4.102677 3.722090 3.559055 2.554647 1.394696 17 C 4.506936 4.674579 4.684317 3.815291 2.383647 18 C 4.857205 5.429177 5.060215 4.339718 2.785093 19 C 4.740147 5.332457 4.410644 3.857020 2.435739 20 C 4.276441 4.457689 3.138300 2.574651 1.390267 21 C 5.594029 4.605178 2.497759 1.472696 2.420259 22 C 6.776494 5.510074 3.568546 2.556342 3.600238 23 C 8.797385 7.199690 5.615674 4.706892 5.815721 24 C 8.975140 7.617729 5.674575 4.772773 5.736751 25 C 10.330799 9.043032 6.995351 6.140778 7.010682 26 C 11.447999 10.016668 8.102408 7.266270 8.213052 27 C 12.706318 11.337343 9.338840 8.524618 9.407390 28 C 12.953398 11.767256 9.604731 8.810383 9.560708 29 C 11.983306 10.957300 8.697026 7.914202 8.555809 30 C 10.644575 9.587397 7.357968 6.543836 7.227645 31 C 14.323181 13.175079 10.977394 10.204203 10.913900 32 H 1.077523 3.127883 4.444130 5.203776 4.735326 33 H 3.144501 1.076103 2.840797 3.308580 3.994611 34 H 4.311713 3.518034 3.801635 2.788066 2.176314 35 H 5.608660 6.362152 6.128893 5.421909 3.866957 36 H 5.839401 5.194899 2.899583 2.186853 2.662914 37 H 9.638181 7.929470 6.523598 5.650759 6.776247 38 H 11.432437 9.856023 8.134726 7.306232 8.346478 39 H 13.579228 12.124963 10.211964 9.406841 10.334750 40 H 12.361987 11.490919 9.154958 8.410629 8.929447 41 H 9.928861 9.036242 6.732157 5.938466 6.496212 42 H 3.741387 3.331130 1.083320 2.175856 2.845324 43 H 4.121673 2.785988 1.088123 2.149873 3.469161 16 17 18 19 20 16 C 0.000000 17 C 1.382678 0.000000 18 C 2.428514 1.391293 0.000000 19 C 2.817397 2.401809 1.385840 0.000000 20 C 2.388754 2.704490 2.351720 1.366996 0.000000 21 C 3.542949 4.668206 4.965553 4.268847 2.987545 22 C 4.482046 5.649332 6.067862 5.481649 4.276518 23 C 6.413588 7.607553 8.204635 7.778469 6.634173 24 C 6.526503 7.610314 7.976749 7.380790 6.282031 25 C 7.829638 8.824774 9.073475 8.415355 7.396995 26 C 8.943967 9.978187 10.321204 9.732109 8.701843 27 C 10.167330 11.138636 11.392191 10.758152 9.786340 28 C 10.405356 11.273443 11.357698 10.629524 9.743873 29 C 9.471134 10.272449 10.241767 9.442683 8.603049 30 C 8.148511 9.006470 9.042389 8.262708 7.353369 31 C 11.764016 12.584283 12.608266 11.859641 11.027725 32 H 4.752739 4.874634 5.055123 5.011409 4.810909 33 H 4.044135 5.150310 6.065335 6.027863 5.064018 34 H 1.079301 2.126645 3.392188 3.895165 3.388250 35 H 3.384888 2.125781 1.086316 2.172855 3.358837 36 H 3.942695 4.846732 4.834609 3.897245 2.684871 37 H 7.270072 8.471471 9.146896 8.790873 7.660016 38 H 8.983348 10.087698 10.567618 10.067208 8.990631 39 H 11.044341 12.041220 12.355258 11.763398 10.778483 40 H 9.888351 10.590570 10.420718 9.556964 8.812498 41 H 7.486947 8.274031 8.196114 7.343366 6.477239 42 H 4.067731 5.010312 5.090657 4.186164 2.941812 43 H 4.400754 5.623443 6.097856 5.470720 4.167388 21 22 23 24 25 21 C 0.000000 22 C 1.376542 0.000000 23 C 3.774845 2.413592 0.000000 24 C 3.514978 2.217727 1.404417 0.000000 25 C 4.792406 3.597909 2.551457 1.467285 0.000000 26 C 6.002891 4.714990 3.011847 2.499374 1.396961 27 C 7.199687 5.970439 4.393161 3.764909 2.413097 28 C 7.395057 6.315358 5.203642 4.250265 2.783200 29 C 6.457204 5.538342 4.959855 3.745122 2.413633 30 C 5.094079 4.157899 3.788520 2.470280 1.397953 31 C 8.774107 7.728238 6.606461 5.678514 4.211472 32 H 6.504872 7.737513 9.817925 9.944436 11.276785 33 H 4.635048 5.298131 6.681690 7.277113 8.726172 34 H 3.874203 4.588812 6.223956 6.566640 7.932178 35 H 6.003129 7.066226 9.152957 8.894197 9.931773 36 H 1.080817 2.083588 4.441935 3.854549 4.913373 37 H 4.818421 3.473220 1.077574 2.232761 2.932902 38 H 6.180340 4.824691 2.703615 2.735616 2.159361 39 H 8.130232 6.854916 5.044283 4.638198 3.393192 40 H 6.939800 6.180332 5.902395 4.610523 3.394442 41 H 4.468575 3.772474 4.061245 2.659045 2.142504 42 H 2.681484 3.865278 6.052413 5.869918 7.065783 43 H 2.814906 3.533412 5.241414 5.442314 6.764842 26 27 28 29 30 26 C 0.000000 27 C 1.382406 0.000000 28 C 2.403261 1.397221 0.000000 29 C 2.785909 2.423891 1.398149 0.000000 30 C 2.413031 2.784904 2.402596 1.381334 0.000000 31 C 3.708171 2.445037 1.428273 2.446691 3.708064 32 H 12.428031 13.667129 13.860780 12.844193 11.522121 33 H 9.586796 10.937760 11.485046 10.784604 9.413489 34 H 8.930979 10.208700 10.586462 9.765864 8.424488 35 H 11.176572 12.203151 12.116067 10.982639 9.836593 36 H 6.233698 7.304960 7.295802 6.210200 4.913043 37 H 2.873606 4.203333 5.248248 5.289643 4.304437 38 H 1.080328 2.124533 3.375900 3.866143 3.399058 39 H 2.141171 1.079902 2.151164 3.401502 3.864788 40 H 3.865957 3.401235 2.151701 1.080069 2.141246 41 H 3.387556 3.864598 3.385669 2.139912 1.079771 42 H 8.255977 9.407113 9.525798 8.519740 7.234521 43 H 7.756817 9.012383 9.384477 8.588915 7.263770 31 32 33 34 35 31 C 0.000000 32 H 15.214544 0.000000 33 H 12.905038 4.156510 0.000000 34 H 11.971334 5.041028 3.588815 0.000000 35 H 13.324211 5.639539 7.020283 4.247271 0.000000 36 H 8.612693 6.650206 5.400037 4.508556 5.821460 37 H 6.578354 10.676266 7.306424 6.971714 10.080007 38 H 4.567563 12.446568 9.321096 8.841790 11.450966 39 H 2.665319 14.560955 11.659739 11.017535 13.167942 40 H 2.666980 13.169025 11.405574 10.282741 11.103699 41 H 4.583611 10.758527 8.972584 7.877123 8.975943 42 H 10.849556 4.581298 3.826670 4.536535 6.124336 43 H 10.761110 5.146374 2.778957 4.447890 7.173553 36 37 38 39 40 36 H 0.000000 37 H 5.516614 0.000000 38 H 6.582486 2.201718 0.000000 39 H 8.301152 4.643828 2.446857 0.000000 40 H 6.536443 6.311263 4.946157 4.291835 0.000000 41 H 4.109649 4.786692 4.288497 4.944495 2.472865 42 H 2.663430 7.021974 8.416610 10.331766 8.865932 43 H 3.370342 6.061260 7.698421 9.823713 9.128843 41 42 43 41 H 0.000000 42 H 6.507809 0.000000 43 H 6.762075 1.780338 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): 0.3345844 0.0585043 0.0556920 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 2822.1984227022 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 = 2822.1632404850 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= 0.015047 -0.010105 0.007570 Rot= 1.000000 0.000265 -0.000010 -0.000540 Ang= 0.07 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= 36729003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3395. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 3188 1107. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3395. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2323 1444. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80674168 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 0.000066939 -0.000102973 0.000059892 2 9 0.000037867 -0.000056908 0.000154589 3 9 -0.000096827 0.000029765 -0.000315434 4 8 -0.000340139 -0.000451498 0.000203829 5 1 0.000271850 0.000014780 -0.000086025 6 7 -0.000186042 -0.000783038 -0.000119608 7 7 -0.000149538 0.000835859 0.000312125 8 7 0.000204178 0.000151666 -0.000840390 9 7 0.000044127 0.000047841 -0.000402533 10 7 -0.000028306 -0.000152621 0.000232996 11 6 0.000106679 -0.000432066 0.001286137 12 6 0.000045381 0.000027580 -0.000584288 13 6 0.000092442 0.000068042 -0.000011909 14 6 0.000031457 0.000679407 0.000021774 15 6 -0.000456472 -0.000404805 -0.000429493 16 6 0.000141398 0.000256818 0.000086469 17 6 0.000013392 -0.000387068 -0.000229227 18 6 0.000133771 0.000729999 -0.000029419 19 6 0.000098895 -0.000693755 0.000175075 20 6 -0.000096826 0.000783586 0.000180128 21 6 0.000017666 -0.000251628 0.000100760 22 6 0.000011220 0.000195420 0.000067501 23 6 -0.000073102 0.000183913 0.000033197 24 6 0.000102952 -0.000396990 0.000150676 25 6 -0.000000117 0.000019268 0.000062615 26 6 -0.000001897 -0.000201445 0.000064361 27 6 0.000004602 -0.000172179 0.000086331 28 6 -0.000008726 -0.000210556 0.000167816 29 6 0.000000653 0.000228223 -0.000075068 30 6 -0.000032256 0.000147907 0.000113702 31 6 0.000071697 0.000324753 -0.000497317 32 1 -0.000058312 -0.000058907 0.000174770 33 1 0.000051760 0.000082939 -0.000101922 34 1 0.000054310 0.000031213 0.000067154 35 1 0.000002749 -0.000035863 0.000103814 36 1 -0.000054209 -0.000096782 -0.000001371 37 1 -0.000018283 0.000035064 -0.000079010 38 1 -0.000042119 0.000122045 0.000054191 39 1 0.000020684 0.000007817 -0.000082868 40 1 0.000022106 -0.000048939 -0.000045411 41 1 -0.000024693 -0.000010473 0.000087150 42 1 0.000035629 -0.000167928 -0.000008206 43 1 -0.000016538 0.000112518 -0.000107554 ------------------------------------------------------------------- Cartesian Forces: Max 0.001286137 RMS 0.000271383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000993372 RMS 0.000181383 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 4 2 5 6 7 8 DE= -8.29D-05 DEPred=-9.01D-05 R= 9.21D-01 TightC=F SS= 1.41D+00 RLast= 6.69D-02 DXNew= 1.5629D-01 2.0077D-01 Trust test= 9.21D-01 RLast= 6.69D-02 DXMaxT set to 1.56D-01 ITU= 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00312 0.00809 0.01126 0.01205 0.01219 Eigenvalues --- 0.01345 0.01461 0.01629 0.01688 0.01716 Eigenvalues --- 0.01788 0.01841 0.01874 0.02011 0.02090 Eigenvalues --- 0.02120 0.02124 0.02127 0.02181 0.02184 Eigenvalues --- 0.02192 0.02225 0.02226 0.02245 0.02253 Eigenvalues --- 0.02256 0.02259 0.02282 0.02298 0.02356 Eigenvalues --- 0.02371 0.02496 0.02519 0.02549 0.02674 Eigenvalues --- 0.03292 0.04736 0.05517 0.06732 0.06829 Eigenvalues --- 0.07945 0.08389 0.09192 0.12178 0.12643 Eigenvalues --- 0.15717 0.15989 0.15995 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16007 0.16023 0.16045 Eigenvalues --- 0.16173 0.17294 0.18636 0.21992 0.22054 Eigenvalues --- 0.22679 0.22982 0.23474 0.23524 0.23571 Eigenvalues --- 0.23774 0.24023 0.24533 0.24892 0.24962 Eigenvalues --- 0.24990 0.24997 0.25144 0.25305 0.25888 Eigenvalues --- 0.27003 0.28152 0.28555 0.30480 0.34633 Eigenvalues --- 0.34648 0.34860 0.35436 0.35528 0.35765 Eigenvalues --- 0.35831 0.35881 0.35933 0.35948 0.36012 Eigenvalues --- 0.36036 0.36299 0.36334 0.36420 0.37726 Eigenvalues --- 0.40077 0.41290 0.42149 0.42759 0.42949 Eigenvalues --- 0.43548 0.43613 0.44960 0.46095 0.46126 Eigenvalues --- 0.46935 0.47116 0.47292 0.47408 0.48648 Eigenvalues --- 0.49013 0.49931 0.51778 0.52308 0.52786 Eigenvalues --- 0.53901 0.54269 0.54466 0.56354 0.56944 Eigenvalues --- 0.60416 0.65452 1.28764 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 RFO step: Lambda=-2.74046885D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.98361 0.05692 0.05480 -0.09533 Iteration 1 RMS(Cart)= 0.00670059 RMS(Int)= 0.00001032 Iteration 2 RMS(Cart)= 0.00001846 RMS(Int)= 0.00000112 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33802 0.00007 0.00007 0.00043 0.00050 3.33852 R2 3.16813 -0.00000 -0.00034 0.00095 0.00061 3.16874 R3 2.55004 -0.00009 0.00017 -0.00066 -0.00049 2.54955 R4 2.60463 -0.00024 0.00089 -0.00197 -0.00109 2.60354 R5 1.82415 -0.00026 0.00016 -0.00049 -0.00032 1.82382 R6 2.65839 0.00043 -0.00019 0.00132 0.00113 2.65952 R7 2.56429 0.00024 -0.00012 0.00045 0.00034 2.56463 R8 2.49115 -0.00079 0.00002 -0.00083 -0.00081 2.49034 R9 2.55428 -0.00060 -0.00003 -0.00049 -0.00051 2.55377 R10 2.48928 -0.00016 0.00007 -0.00029 -0.00023 2.48905 R11 2.53926 0.00031 0.00000 0.00041 0.00041 2.53967 R12 2.71962 -0.00009 -0.00006 -0.00014 -0.00020 2.71942 R13 2.53387 -0.00016 0.00040 -0.00097 -0.00057 2.53330 R14 2.51752 0.00031 -0.00046 0.00117 0.00071 2.51822 R15 2.19000 0.00016 -0.00005 0.00015 0.00010 2.19010 R16 2.03622 -0.00019 0.00006 -0.00038 -0.00032 2.03590 R17 2.03354 -0.00013 0.00009 -0.00033 -0.00023 2.03330 R18 2.92128 0.00011 0.00006 0.00005 0.00011 2.92139 R19 2.04718 -0.00015 0.00010 -0.00037 -0.00027 2.04691 R20 2.05625 -0.00014 0.00010 -0.00041 -0.00031 2.05595 R21 2.93848 0.00037 -0.00123 0.00270 0.00148 2.93995 R22 2.78299 -0.00004 0.00061 -0.00096 -0.00035 2.78264 R23 2.63559 -0.00033 0.00020 -0.00076 -0.00056 2.63503 R24 2.62722 0.00043 -0.00033 0.00111 0.00078 2.62801 R25 2.61288 -0.00005 0.00003 -0.00004 -0.00001 2.61287 R26 2.03958 -0.00003 0.00004 -0.00009 -0.00005 2.03953 R27 2.62916 0.00036 -0.00047 0.00147 0.00100 2.63017 R28 2.61886 -0.00026 0.00063 -0.00170 -0.00107 2.61779 R29 2.05284 -0.00008 0.00010 -0.00033 -0.00023 2.05261 R30 2.58325 -0.00045 0.00041 -0.00146 -0.00106 2.58219 R31 2.60129 -0.00004 -0.00017 0.00028 0.00011 2.60139 R32 2.04245 -0.00010 0.00003 -0.00020 -0.00016 2.04228 R33 2.65396 -0.00018 0.00051 -0.00129 -0.00078 2.65318 R34 2.03632 -0.00007 0.00007 -0.00025 -0.00018 2.03614 R35 2.77277 0.00018 -0.00009 0.00047 0.00039 2.77315 R36 2.63987 0.00013 -0.00009 0.00032 0.00023 2.64010 R37 2.64175 0.00016 -0.00009 0.00042 0.00033 2.64208 R38 2.61237 -0.00006 0.00009 -0.00030 -0.00021 2.61216 R39 2.04152 -0.00013 0.00009 -0.00034 -0.00025 2.04127 R40 2.64037 0.00012 -0.00011 0.00038 0.00027 2.64064 R41 2.04072 -0.00007 0.00006 -0.00019 -0.00013 2.04059 R42 2.64212 0.00007 -0.00004 0.00018 0.00013 2.64225 R43 2.69904 -0.00019 0.00012 -0.00052 -0.00039 2.69865 R44 2.61034 -0.00016 0.00009 -0.00040 -0.00031 2.61003 R45 2.04104 -0.00006 0.00004 -0.00013 -0.00009 2.04094 R46 2.04047 -0.00008 0.00007 -0.00024 -0.00017 2.04030 A1 1.55300 0.00001 0.00027 -0.00062 -0.00035 1.55264 A2 1.90736 0.00008 -0.00040 0.00076 0.00036 1.90772 A3 1.79067 -0.00071 0.00012 -0.00175 -0.00163 1.78904 A4 1.78724 -0.00095 0.00016 -0.00234 -0.00218 1.78506 A5 1.91482 0.00054 -0.00011 0.00126 0.00115 1.91597 A6 2.10856 -0.00040 0.00015 -0.00118 -0.00103 2.10752 A7 2.25348 -0.00013 0.00002 -0.00024 -0.00022 2.25326 A8 1.95696 0.00004 0.00035 -0.00051 -0.00016 1.95681 A9 2.00786 0.00099 -0.00017 0.00256 0.00239 2.01025 A10 2.15210 -0.00046 0.00008 -0.00113 -0.00105 2.15105 A11 2.12318 -0.00053 0.00009 -0.00141 -0.00132 2.12186 A12 1.92407 0.00013 -0.00000 0.00027 0.00027 1.92433 A13 2.21988 -0.00011 -0.00008 -0.00014 -0.00022 2.21965 A14 2.13924 -0.00001 0.00009 -0.00013 -0.00004 2.13920 A15 1.93004 -0.00003 -0.00005 -0.00001 -0.00006 1.92998 A16 1.87865 0.00002 0.00003 0.00051 0.00055 1.87920 A17 1.91739 -0.00005 -0.00008 -0.00048 -0.00056 1.91683 A18 1.92797 0.00006 -0.00006 0.00061 0.00055 1.92852 A19 1.88765 0.00004 -0.00012 0.00008 -0.00004 1.88761 A20 1.92242 -0.00004 0.00028 -0.00073 -0.00045 1.92198 A21 1.83238 -0.00006 0.00010 -0.00102 -0.00092 1.83146 A22 1.95271 0.00001 -0.00005 -0.00005 -0.00010 1.95261 A23 1.95935 -0.00014 0.00043 -0.00168 -0.00124 1.95811 A24 1.92059 0.00003 0.00005 0.00051 0.00056 1.92115 A25 1.94875 0.00004 -0.00049 0.00123 0.00073 1.94948 A26 1.85197 0.00013 -0.00005 0.00103 0.00099 1.85295 A27 2.09290 -0.00022 0.00054 -0.00114 -0.00059 2.09230 A28 2.12572 0.00025 -0.00024 0.00045 0.00021 2.12593 A29 2.06169 -0.00003 -0.00026 0.00055 0.00029 2.06197 A30 2.06364 0.00015 -0.00040 0.00121 0.00081 2.06445 A31 2.14145 -0.00016 0.00045 -0.00133 -0.00087 2.14058 A32 2.07654 0.00001 -0.00006 0.00010 0.00004 2.07657 A33 2.06196 -0.00010 0.00002 -0.00024 -0.00022 2.06174 A34 2.08760 0.00022 -0.00032 0.00102 0.00071 2.08830 A35 2.13279 -0.00013 0.00029 -0.00082 -0.00053 2.13226 A36 2.08971 -0.00016 0.00083 -0.00232 -0.00149 2.08822 A37 2.05353 0.00008 -0.00048 0.00129 0.00081 2.05434 A38 2.13917 0.00008 -0.00035 0.00097 0.00062 2.13979 A39 2.04834 0.00035 -0.00173 0.00469 0.00296 2.05130 A40 2.03190 0.00032 -0.00104 0.00262 0.00158 2.03348 A41 2.08445 -0.00014 -0.00030 0.00073 0.00042 2.08487 A42 2.16606 -0.00018 0.00136 -0.00348 -0.00212 2.16394 A43 2.22622 0.00003 0.00030 -0.00030 0.00000 2.22623 A44 2.04206 0.00001 -0.00038 0.00066 0.00028 2.04234 A45 2.01484 -0.00004 0.00008 -0.00035 -0.00027 2.01457 A46 1.96838 -0.00004 -0.00043 0.00069 0.00026 1.96864 A47 2.19295 0.00004 0.00043 -0.00059 -0.00016 2.19279 A48 2.12047 -0.00000 0.00003 -0.00016 -0.00014 2.12034 A49 1.95299 0.00006 -0.00008 0.00027 0.00019 1.95318 A50 2.10108 -0.00007 0.00029 -0.00063 -0.00034 2.10074 A51 2.22909 0.00001 -0.00021 0.00037 0.00016 2.22925 A52 1.99342 -0.00008 -0.00012 0.00018 0.00006 1.99349 A53 2.10191 0.00004 0.00019 -0.00037 -0.00018 2.10174 A54 2.18781 0.00004 -0.00007 0.00017 0.00010 2.18791 A55 2.12071 -0.00001 0.00019 -0.00033 -0.00015 2.12056 A56 2.07867 0.00000 -0.00015 0.00031 0.00015 2.07883 A57 2.08380 0.00000 -0.00003 0.00003 -0.00001 2.08380 A58 2.10318 -0.00003 0.00002 -0.00002 -0.00001 2.10318 A59 2.10786 0.00006 -0.00004 0.00022 0.00018 2.10804 A60 2.07213 -0.00003 0.00002 -0.00020 -0.00018 2.07195 A61 2.08868 -0.00005 0.00008 -0.00025 -0.00017 2.08852 A62 2.10002 -0.00002 0.00008 -0.00023 -0.00015 2.09987 A63 2.09448 0.00007 -0.00016 0.00048 0.00032 2.09480 A64 2.09874 0.00011 -0.00015 0.00045 0.00030 2.09904 A65 2.09162 0.00005 0.00007 -0.00017 -0.00010 2.09152 A66 2.09283 -0.00016 0.00008 -0.00028 -0.00020 2.09263 A67 2.08790 -0.00008 0.00012 -0.00035 -0.00024 2.08767 A68 2.09376 0.00008 -0.00017 0.00049 0.00032 2.09409 A69 2.10152 -0.00000 0.00005 -0.00014 -0.00009 2.10143 A70 2.10406 0.00005 -0.00003 0.00015 0.00011 2.10417 A71 2.07942 0.00003 -0.00009 0.00021 0.00012 2.07954 A72 2.09971 -0.00007 0.00013 -0.00036 -0.00023 2.09948 A73 3.14769 -0.00049 0.00022 -0.00557 -0.00535 3.14233 A74 3.14099 0.00002 0.00007 0.00063 0.00071 3.14170 D1 -0.00599 0.00004 -0.00103 0.00272 0.00170 -0.00430 D2 3.07956 0.00002 -0.00049 0.00145 0.00096 3.08051 D3 0.00287 -0.00005 0.00112 -0.00324 -0.00213 0.00075 D4 3.13769 -0.00003 0.00053 -0.00187 -0.00135 3.13634 D5 -2.85311 0.00003 0.00183 -0.00000 0.00182 -2.85129 D6 -0.77041 0.00003 0.00191 -0.00003 0.00188 -0.76853 D7 1.30964 0.00011 0.00212 0.00011 0.00222 1.31186 D8 0.00442 -0.00010 -0.00071 -0.00175 -0.00246 0.00196 D9 3.13600 0.00003 0.00011 0.00040 0.00051 3.13651 D10 -0.01183 0.00006 0.00042 0.00110 0.00151 -0.01032 D11 3.13209 0.00005 -0.00015 0.00140 0.00125 3.13334 D12 -0.01182 -0.00005 -0.00037 -0.00085 -0.00122 -0.01304 D13 -3.04327 -0.00003 -0.00085 0.00050 -0.00036 -3.04363 D14 0.00455 0.00010 0.00068 0.00164 0.00232 0.00687 D15 -3.12721 -0.00003 -0.00012 -0.00048 -0.00060 -3.12781 D16 0.01565 0.00000 -0.00004 -0.00016 -0.00020 0.01545 D17 -3.12815 0.00001 0.00050 -0.00045 0.00005 -3.12809 D18 3.03527 -0.00004 0.00050 -0.00171 -0.00121 3.03406 D19 -0.10852 -0.00003 0.00104 -0.00200 -0.00096 -0.10949 D20 1.76216 0.00004 0.00070 -0.00031 0.00039 1.76255 D21 -0.34534 -0.00003 0.00078 -0.00137 -0.00058 -0.34593 D22 -2.43871 0.00004 0.00047 -0.00052 -0.00005 -2.43876 D23 -1.24568 0.00003 0.00013 0.00124 0.00137 -1.24431 D24 2.93001 -0.00004 0.00021 0.00019 0.00039 2.93040 D25 0.83664 0.00003 -0.00011 0.00103 0.00092 0.83756 D26 0.00754 -0.00001 0.00063 -0.00139 -0.00075 0.00679 D27 -3.08065 0.00000 0.00011 -0.00015 -0.00004 -3.08069 D28 -0.00540 -0.00003 0.00023 -0.00113 -0.00090 -0.00630 D29 -3.13789 0.00001 -0.00016 0.00048 0.00032 -3.13757 D30 1.21414 0.00001 -0.00407 -0.00055 -0.00463 1.20952 D31 -0.88992 0.00002 -0.00410 -0.00018 -0.00427 -0.89419 D32 -2.94168 -0.00018 -0.00376 -0.00255 -0.00631 -2.94800 D33 -2.99116 0.00006 -0.00410 0.00046 -0.00364 -2.99480 D34 1.18796 0.00006 -0.00412 0.00084 -0.00328 1.18468 D35 -0.86380 -0.00013 -0.00379 -0.00153 -0.00532 -0.86912 D36 -0.88605 0.00007 -0.00387 -0.00001 -0.00388 -0.88993 D37 -2.99011 0.00007 -0.00389 0.00036 -0.00352 -2.99364 D38 1.24131 -0.00012 -0.00356 -0.00201 -0.00556 1.23575 D39 -0.05943 -0.00004 -0.00099 -0.00552 -0.00651 -0.06594 D40 -3.11794 -0.00001 -0.00154 -0.00357 -0.00511 -3.12305 D41 1.97049 -0.00009 -0.00086 -0.00649 -0.00735 1.96314 D42 -1.08801 -0.00006 -0.00142 -0.00454 -0.00596 -1.09397 D43 -2.20179 0.00005 -0.00146 -0.00411 -0.00557 -2.20736 D44 1.02289 0.00007 -0.00201 -0.00216 -0.00417 1.01871 D45 0.09841 -0.00001 0.00023 0.00200 0.00223 0.10065 D46 -3.03151 -0.00002 0.00039 0.00112 0.00151 -3.03000 D47 -1.95398 0.00014 0.00015 0.00358 0.00373 -1.95025 D48 1.19928 0.00013 0.00031 0.00270 0.00301 1.20229 D49 2.23657 0.00001 0.00040 0.00163 0.00202 2.23859 D50 -0.89335 -0.00000 0.00055 0.00074 0.00130 -0.89205 D51 -3.08869 0.00001 -0.00009 0.00109 0.00099 -3.08770 D52 -0.00765 0.00002 -0.00020 0.00075 0.00054 -0.00711 D53 -0.02716 0.00001 0.00044 -0.00079 -0.00035 -0.02752 D54 3.05388 0.00001 0.00033 -0.00113 -0.00081 3.05307 D55 0.03732 0.00010 -0.00064 0.00284 0.00220 0.03951 D56 3.13617 -0.00003 -0.00020 -0.00066 -0.00086 3.13531 D57 -3.02262 0.00013 -0.00123 0.00483 0.00361 -3.01901 D58 0.07623 -0.00000 -0.00078 0.00133 0.00055 0.07678 D59 3.13465 0.00005 0.00057 0.00005 0.00062 3.13526 D60 -0.05119 -0.00001 0.00046 -0.00092 -0.00047 -0.05165 D61 0.05130 0.00005 0.00066 0.00043 0.00109 0.05239 D62 -3.13453 -0.00001 0.00055 -0.00054 0.00000 -3.13453 D63 -3.10097 -0.00006 -0.00105 0.00087 -0.00018 -3.10115 D64 0.08196 -0.00000 -0.00124 0.00244 0.00119 0.08315 D65 0.08549 0.00001 -0.00095 0.00189 0.00094 0.08643 D66 -3.01476 0.00007 -0.00114 0.00346 0.00232 -3.01245 D67 -0.03753 -0.00001 0.00058 -0.00127 -0.00069 -0.03821 D68 3.06062 -0.00006 0.00078 -0.00291 -0.00213 3.05849 D69 3.05466 -0.00012 0.00071 -0.00386 -0.00315 3.05151 D70 -0.04298 0.00001 0.00027 -0.00030 -0.00003 -0.04301 D71 0.09120 0.00000 -0.00032 0.00024 -0.00009 0.09112 D72 -3.11099 -0.00001 0.00024 -0.00112 -0.00088 -3.11187 D73 -3.06190 0.00002 -0.00048 0.00111 0.00063 -3.06127 D74 0.01909 0.00000 0.00008 -0.00024 -0.00016 0.01892 D75 0.00075 0.00006 -0.00103 0.00326 0.00223 0.00298 D76 3.13272 0.00002 -0.00062 0.00156 0.00094 3.13366 D77 -3.13346 0.00003 -0.00039 0.00178 0.00138 -3.13208 D78 -0.00149 -0.00000 0.00002 0.00007 0.00009 -0.00140 D79 -3.06906 -0.00004 -0.00033 -0.00119 -0.00152 -3.07058 D80 0.07298 -0.00003 -0.00036 -0.00091 -0.00127 0.07170 D81 0.08271 -0.00000 -0.00077 0.00061 -0.00016 0.08255 D82 -3.05844 0.00001 -0.00080 0.00089 0.00009 -3.05835 D83 -3.13869 0.00001 0.00001 0.00013 0.00014 -3.13854 D84 0.00903 -0.00000 0.00001 -0.00005 -0.00004 0.00899 D85 0.00246 -0.00000 0.00004 -0.00014 -0.00011 0.00236 D86 -3.13300 -0.00001 0.00004 -0.00033 -0.00029 -3.13329 D87 3.13885 -0.00001 -0.00003 -0.00010 -0.00012 3.13872 D88 -0.00128 -0.00000 -0.00001 -0.00008 -0.00009 -0.00137 D89 -0.00231 0.00000 -0.00005 0.00017 0.00012 -0.00219 D90 3.14075 0.00001 -0.00004 0.00019 0.00016 3.14090 D91 -0.00082 0.00000 0.00001 0.00004 0.00005 -0.00077 D92 -3.14059 -0.00000 0.00000 -0.00008 -0.00008 -3.14067 D93 3.13477 0.00001 0.00001 0.00023 0.00023 3.13500 D94 -0.00500 0.00000 0.00000 0.00010 0.00011 -0.00489 D95 -0.00099 -0.00000 -0.00004 0.00003 -0.00001 -0.00100 D96 3.14120 -0.00001 -0.00001 -0.00015 -0.00017 3.14103 D97 3.13878 0.00000 -0.00003 0.00015 0.00012 3.13890 D98 -0.00221 -0.00000 -0.00001 -0.00003 -0.00004 -0.00226 D99 0.00114 0.00000 0.00002 0.00000 0.00002 0.00117 D100 -3.14128 -0.00000 0.00003 -0.00009 -0.00006 -3.14135 D101 -3.14105 0.00001 -0.00000 0.00018 0.00018 -3.14087 D102 -0.00029 0.00000 0.00001 0.00009 0.00010 -0.00019 D103 0.00052 -0.00000 0.00002 -0.00010 -0.00008 0.00044 D104 3.14063 -0.00000 0.00001 -0.00012 -0.00012 3.14051 D105 -3.14023 0.00000 0.00002 -0.00001 0.00001 -3.14023 D106 -0.00012 -0.00000 -0.00000 -0.00003 -0.00003 -0.00015 Item Value Threshold Converged? Maximum Force 0.000993 0.000002 NO RMS Force 0.000181 0.000001 NO Maximum Displacement 0.035115 0.000006 NO RMS Displacement 0.006701 0.000004 NO Predicted change in Energy=-1.366485D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234063 5.344333 7.760239 2 9 0 -0.210083 7.375832 1.428739 3 9 0 3.000496 10.099556 4.852376 4 8 0 2.758352 5.898560 5.087203 5 1 0 1.814655 5.708124 5.019112 6 7 0 4.878891 6.216253 1.531205 7 7 0 4.828338 8.225382 2.560077 8 7 0 4.705822 7.225014 3.460367 9 7 0 1.905046 7.718208 8.765138 10 7 0 -0.139065 9.168523 15.921405 11 6 0 4.933676 7.568010 1.423570 12 6 0 4.726760 6.039225 2.828201 13 6 0 4.442432 7.510302 4.846048 14 6 0 2.947170 7.290649 5.171397 15 6 0 2.060008 8.058797 4.149989 16 6 0 1.271515 7.350399 3.244010 17 6 0 0.545944 8.064726 2.308563 18 6 0 0.533443 9.456304 2.285578 19 6 0 1.346092 10.163330 3.156609 20 6 0 2.099461 9.444682 4.041556 21 6 0 2.595529 7.820278 6.499601 22 6 0 2.235174 7.105383 7.619463 23 6 0 1.792738 5.503832 9.370061 24 6 0 1.660964 6.850070 9.746233 25 6 0 1.277773 7.325327 11.080707 26 6 0 1.098401 6.440625 12.146995 27 6 0 0.733777 6.910481 13.394803 28 6 0 0.544510 8.281218 13.589441 29 6 0 0.723660 9.174925 12.529153 30 6 0 1.087841 8.695161 11.286241 31 6 0 0.167118 8.770574 14.876870 32 1 0 5.060545 8.081111 0.484786 33 1 0 4.631175 5.103016 3.349839 34 1 0 1.249565 6.271874 3.210333 35 1 0 -0.154630 9.943896 1.601017 36 1 0 2.609312 8.894275 6.619261 37 1 0 1.639658 4.630272 9.981964 38 1 0 1.246662 5.378795 12.015244 39 1 0 0.596794 6.224025 14.217025 40 1 0 0.576385 10.233480 12.684772 41 1 0 1.228136 9.375392 10.459615 42 1 0 4.722975 8.540445 5.028736 43 1 0 5.027926 6.845340 5.477461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.084401 0.000000 3 F 5.626299 5.426581 0.000000 4 O 2.779778 4.937438 4.214516 0.000000 5 H 2.796788 4.446526 4.551779 0.965125 0.000000 6 N 6.823212 5.220419 5.444133 4.152437 4.670463 7 N 6.486323 5.233292 3.479679 4.010650 4.633112 8 N 5.304286 5.321313 3.620609 2.863340 3.617940 9 N 2.598722 7.642889 4.709622 4.191236 4.252213 10 N 9.319914 14.603293 11.543270 11.681936 11.603938 11 C 7.237819 5.147350 4.680023 4.576167 5.110322 12 C 5.569687 5.302587 4.854231 2.999584 3.659245 13 C 4.249803 5.774252 2.963690 2.343501 3.191083 14 C 3.316440 4.897243 2.827468 1.407357 1.951965 15 C 4.520234 3.609010 2.354265 2.456151 2.518181 16 C 5.034593 2.343286 3.624097 2.777748 2.478519 17 C 6.322267 1.349163 4.078768 4.160273 3.809236 18 C 7.054951 2.369677 3.617814 5.045480 4.812751 19 C 6.723439 3.630064 2.369967 4.889779 4.851529 20 C 5.537109 4.054744 1.377734 3.755329 3.872802 21 C 2.801815 5.812283 2.841207 2.390477 2.694959 22 C 1.766668 6.661643 4.148200 2.853503 2.981777 23 C 1.676823 8.401207 6.556587 4.408071 4.355798 24 C 2.557315 8.541543 6.025226 4.880184 4.865525 25 C 3.983005 9.766102 7.032512 6.336392 6.296548 26 C 4.662103 10.838254 8.379571 7.272546 7.201131 27 C 6.037548 12.012248 9.395811 8.610406 8.530308 28 C 6.742364 12.217684 9.256053 9.103088 9.037954 29 C 6.300579 11.283962 8.060510 8.381954 8.343242 30 C 4.997456 10.029735 6.857492 7.002832 6.980512 31 C 8.164424 13.525525 10.501653 10.526184 10.453151 32 H 8.271105 5.400739 5.233905 5.589800 6.060279 33 H 5.025536 5.682789 5.466456 2.675591 3.329477 34 H 4.746705 2.554089 4.518098 2.436892 1.977074 35 H 8.049711 2.574433 4.533253 6.083067 5.788196 36 H 3.747630 6.098867 2.174308 3.368045 3.652877 37 H 2.408166 9.171548 7.620868 5.178679 5.081563 38 H 4.368205 10.871263 8.756039 7.110072 7.026873 39 H 6.718973 12.865379 10.416054 9.387860 9.292521 40 H 7.134611 11.639715 8.200042 9.015297 8.987464 41 H 4.954589 9.360739 5.925100 6.579722 6.587255 42 H 4.885788 6.217022 2.329992 3.292829 4.059613 43 H 3.907655 6.641559 3.884729 2.489912 3.439252 6 7 8 9 10 6 N 0.000000 7 N 2.257816 0.000000 8 N 2.183854 1.351395 0.000000 9 N 7.964258 6.877909 6.018985 0.000000 10 N 15.523325 14.285996 13.510278 7.582477 0.000000 11 C 1.357141 1.317150 2.078005 7.943159 15.442848 12 C 1.317832 2.204879 1.343938 6.784414 14.314355 13 C 3.585142 2.426093 1.439053 4.673416 12.099725 14 C 4.258740 3.351344 2.454544 3.766139 11.340808 15 C 4.266039 3.196751 2.858514 4.630293 12.026373 16 C 4.151282 3.726171 3.443399 5.569515 12.884551 17 C 4.774470 4.292782 4.397312 6.607163 13.674688 18 C 5.472652 4.476231 4.875195 6.847406 13.655434 19 C 5.540941 4.029582 4.473674 6.143830 12.889350 20 C 4.944678 3.335902 3.472437 5.032964 12.092066 21 C 5.698385 4.546360 3.747614 2.370621 9.902836 22 C 6.696765 5.794504 4.839058 1.340564 8.877827 23 C 8.454557 7.937101 6.809773 2.298261 7.751253 24 C 8.845533 7.972740 6.994559 1.332587 6.837256 25 C 10.266015 9.274575 8.356504 2.430985 5.370024 26 C 11.271088 10.440631 9.438551 3.704032 4.818602 27 C 12.586058 11.657001 10.703694 4.843355 3.499189 28 C 12.978905 11.832209 11.001373 5.044000 2.587014 29 C 12.123305 10.822776 10.094683 4.205414 3.500245 30 C 10.755359 9.505679 8.746166 2.824574 4.818103 31 C 14.381659 13.180576 12.382452 6.440585 1.158950 32 H 2.146087 2.093220 3.116539 8.868658 16.325061 33 H 2.146646 3.226727 2.126186 6.602763 14.047342 34 H 3.999321 4.128758 3.593982 5.777317 13.110691 35 H 6.263906 5.357524 5.871413 7.779497 14.341372 36 H 6.181513 4.674235 4.142511 2.546352 9.703539 37 H 9.188214 8.841770 7.659326 3.329632 7.683524 38 H 11.126972 10.503887 9.410645 4.058266 5.616081 39 H 13.389042 12.561681 11.558191 5.802343 3.480871 40 H 12.611571 11.163378 10.544798 4.843084 3.481637 41 H 10.150107 8.757093 8.106040 2.464897 5.634109 42 H 4.202249 2.490911 2.047055 4.751578 11.945047 43 H 3.998861 3.233493 2.077635 4.617694 11.881538 11 12 13 14 15 11 C 0.000000 12 C 2.086381 0.000000 13 C 3.458035 2.513288 0.000000 14 C 4.250804 3.197432 1.545933 0.000000 15 C 3.991516 3.596854 2.541907 1.555757 0.000000 16 C 4.095458 3.718977 3.556236 2.554644 1.394398 17 C 4.503569 4.674602 4.682824 3.815875 2.383962 18 C 4.865261 5.436430 5.061930 4.340978 2.785580 19 C 4.754984 5.342753 4.413625 3.856827 2.434243 20 C 4.290515 4.469012 3.143016 2.575850 1.390681 21 C 5.594342 4.603637 2.498274 1.472510 2.421643 22 C 6.773848 5.504623 3.567601 2.556226 3.602351 23 C 8.790508 7.189650 5.613688 4.706826 5.817941 24 C 8.971778 7.610239 5.673120 4.772585 5.739182 25 C 10.328834 9.036228 6.994301 6.140687 7.013182 26 C 11.444307 10.008298 8.101270 7.266323 8.215551 27 C 12.703617 11.329433 9.337832 8.524555 9.409787 28 C 12.953063 11.761039 9.603907 8.810078 9.562921 29 C 11.985006 10.952894 8.696570 7.913979 8.558152 30 C 10.645806 9.583014 7.357531 6.543781 7.230226 31 C 14.323321 13.168942 10.976520 10.203680 10.915844 32 H 1.077351 3.126069 4.441677 5.201491 4.736816 33 H 3.142962 1.075978 2.840650 3.307520 3.998472 34 H 4.294784 3.505857 3.795217 2.786671 2.175514 35 H 5.618468 6.370275 6.130709 5.422959 3.867231 36 H 5.844386 5.196829 2.901723 2.186796 2.664032 37 H 9.629484 7.917807 6.521330 5.650553 6.778157 38 H 11.426736 9.846269 8.133489 7.306516 8.349023 39 H 13.575247 12.115944 10.210713 9.406665 10.336954 40 H 12.365492 11.487793 9.154650 8.410213 8.931568 41 H 9.932158 9.033762 6.732191 5.938559 6.498986 42 H 3.739952 3.331437 1.083178 2.176195 2.845272 43 H 4.118879 2.785516 1.087960 2.149772 3.470331 16 17 18 19 20 16 C 0.000000 17 C 1.382671 0.000000 18 C 2.428617 1.391824 0.000000 19 C 2.815277 2.400742 1.385273 0.000000 20 C 2.389058 2.705728 2.352873 1.366438 0.000000 21 C 3.545797 4.671762 4.968579 4.269260 2.987768 22 C 4.487010 5.655042 6.072318 5.482570 4.276933 23 C 6.419500 7.614292 8.209614 7.779293 6.634556 24 C 6.533062 7.618241 7.982803 7.382410 6.282327 25 C 7.836739 8.833617 9.080164 8.417259 7.397058 26 C 8.951022 9.986874 10.327683 9.733803 8.701989 27 C 10.174541 11.147748 11.398957 10.759951 9.786239 28 C 10.412632 11.282955 11.364782 10.631503 9.743388 29 C 9.478550 10.282246 10.249204 9.445048 8.602609 30 C 8.155955 9.016086 9.049786 8.265175 7.353272 31 C 11.771152 12.593811 12.615271 11.861461 11.026894 32 H 4.743839 4.869092 5.062475 5.027071 4.824724 33 H 4.043420 5.152193 6.072493 6.036215 5.073274 34 H 1.079274 2.126639 3.392432 3.893024 3.388210 35 H 3.385194 2.126664 1.086192 2.172599 3.359520 36 H 3.945323 4.850542 4.837967 3.898228 2.684671 37 H 7.275620 8.477781 9.151429 8.791267 7.660183 38 H 8.990128 10.095787 10.573608 10.068619 8.991018 39 H 11.051291 12.049990 12.361678 11.764879 10.778256 40 H 9.895623 10.600478 10.428283 9.559459 8.811762 41 H 7.494494 8.283893 8.203904 7.346336 6.477305 42 H 4.063746 5.007319 5.090765 4.188311 2.945333 43 H 4.399319 5.622898 6.099641 5.472779 4.170648 21 22 23 24 25 21 C 0.000000 22 C 1.376598 0.000000 23 C 3.774909 2.413567 0.000000 24 C 3.515016 2.217669 1.404003 0.000000 25 C 4.792493 3.597944 2.551341 1.467489 0.000000 26 C 6.003157 4.715157 3.011817 2.499556 1.397083 27 C 7.199837 5.970488 4.393017 3.765021 2.413103 28 C 7.394929 6.315186 5.203375 4.250282 2.783011 29 C 6.457124 5.538297 4.959809 3.745415 2.413721 30 C 5.094160 4.158008 3.788562 2.470719 1.398129 31 C 8.773761 7.727851 6.605996 5.678323 4.211075 32 H 6.505562 7.735527 9.811679 9.942184 11.276263 33 H 4.631238 5.289611 6.667867 7.265550 8.714946 34 H 3.876655 4.594190 6.231145 6.574309 7.940613 35 H 6.005768 7.070361 9.157753 8.900150 9.938470 36 H 1.080730 2.083391 4.441710 3.854360 4.913155 37 H 4.818369 3.473071 1.077482 2.232381 2.932834 38 H 6.180826 4.825055 2.703854 2.735820 2.159471 39 H 8.130289 6.854846 5.044009 4.638143 3.393095 40 H 6.939512 6.180124 5.902236 4.610725 3.394455 41 H 4.468764 3.772735 4.061388 2.659606 2.142658 42 H 2.684792 3.867871 6.054289 5.872654 7.069107 43 H 2.812797 3.529200 5.236260 5.436807 6.759467 26 27 28 29 30 26 C 0.000000 27 C 1.382295 0.000000 28 C 2.403171 1.397364 0.000000 29 C 2.786193 2.424285 1.398219 0.000000 30 C 2.413285 2.785045 2.402350 1.381170 0.000000 31 C 3.707852 2.444907 1.428064 2.446429 3.707565 32 H 12.425655 13.666010 13.862417 12.848026 11.525227 33 H 9.573904 10.925106 11.473938 10.775385 9.404531 34 H 8.939533 10.217498 10.595303 9.774695 8.433194 35 H 11.183051 12.210006 12.123349 10.990307 9.844116 36 H 6.233706 7.304863 7.295385 6.209772 4.912761 37 H 2.873621 4.203266 5.248109 5.289716 4.304528 38 H 1.080196 2.124216 3.375674 3.866295 3.399258 39 H 2.140923 1.079832 2.151427 3.401885 3.864859 40 H 3.866194 3.401652 2.151922 1.080021 2.141005 41 H 3.387763 3.864647 3.385317 2.139549 1.079679 42 H 8.259321 9.410715 9.529556 8.523693 7.238405 43 H 7.751622 9.007123 9.379072 8.583707 7.258652 31 32 33 34 35 31 C 0.000000 32 H 15.216868 0.000000 33 H 12.893845 4.154749 0.000000 34 H 11.980120 5.022501 3.580639 0.000000 35 H 13.331484 5.649247 7.028259 4.247988 0.000000 36 H 8.612068 6.655942 5.399138 4.510730 5.824419 37 H 6.578038 10.668043 7.290936 6.978682 10.084361 38 H 4.567109 12.441853 9.306999 8.850088 11.456871 39 H 2.665507 14.558442 11.645971 11.026136 13.174435 40 H 2.667000 13.174978 11.397542 10.291379 11.111609 41 H 4.582980 10.763816 8.965645 7.885706 8.983874 42 H 10.853319 4.579566 3.826623 4.529633 6.124537 43 H 10.755597 5.143442 2.778467 4.443505 7.175426 36 37 38 39 40 36 H 0.000000 37 H 5.516314 0.000000 38 H 6.582708 2.202036 0.000000 39 H 8.300993 4.643637 2.446341 0.000000 40 H 6.535800 6.311233 4.946262 4.292312 0.000000 41 H 4.109433 4.786822 4.288720 4.944475 2.472331 42 H 2.668808 7.023586 8.419744 10.335175 8.869919 43 H 3.369204 6.056190 7.693590 9.818399 9.123653 41 42 43 41 H 0.000000 42 H 6.511949 0.000000 43 H 6.757324 1.779812 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): 0.3346609 0.0584999 0.0556592 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 2821.9342573474 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 = 2821.8990826700 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= 0.001734 0.000733 -0.001274 Rot= 1.000000 -0.000034 0.000007 -0.000051 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= 36687027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1781. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3191 1048. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1781. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2881 224. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675434 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000162285 0.000032129 0.000098194 2 9 -0.000016335 -0.000046747 0.000023083 3 9 0.000055138 -0.000031511 -0.000076545 4 8 -0.000130061 -0.000172918 0.000119048 5 1 0.000083651 0.000032716 -0.000051931 6 7 0.000144837 -0.000075439 -0.000057084 7 7 0.000083255 -0.000013578 0.000009863 8 7 -0.000010192 0.000033238 -0.000043280 9 7 -0.000019254 -0.000040187 -0.000088988 10 7 -0.000027603 0.000005572 0.000055983 11 6 -0.000165961 0.000060091 0.000042896 12 6 -0.000087199 0.000016240 -0.000021778 13 6 -0.000035651 -0.000092657 0.000026616 14 6 -0.000220399 0.000379561 -0.000037139 15 6 0.000040751 -0.000145716 -0.000093263 16 6 0.000085765 0.000116991 0.000013046 17 6 -0.000013673 0.000022568 -0.000101594 18 6 0.000028535 0.000079913 0.000011187 19 6 0.000029800 -0.000136078 0.000109092 20 6 -0.000003164 0.000092582 -0.000063931 21 6 0.000076743 -0.000154601 0.000072898 22 6 0.000178254 0.000040871 -0.000087560 23 6 0.000132259 0.000037653 -0.000045636 24 6 -0.000089136 -0.000076820 0.000134990 25 6 -0.000005587 0.000029561 0.000014792 26 6 0.000018620 -0.000054419 -0.000051740 27 6 -0.000025563 0.000007791 0.000098559 28 6 -0.000015520 -0.000037570 0.000017999 29 6 -0.000011415 0.000071611 0.000016956 30 6 0.000033839 -0.000049001 -0.000019662 31 6 0.000060929 -0.000006233 -0.000089880 32 1 -0.000005687 -0.000013169 0.000006422 33 1 0.000017691 0.000042016 -0.000009114 34 1 0.000027712 0.000004727 0.000063432 35 1 0.000004875 -0.000021474 0.000019447 36 1 -0.000068850 -0.000029544 -0.000005378 37 1 -0.000000026 -0.000004292 -0.000011565 38 1 -0.000011649 0.000035020 0.000014756 39 1 0.000004931 0.000011217 -0.000021085 40 1 0.000009997 -0.000025550 -0.000009153 41 1 -0.000003386 0.000002443 0.000012444 42 1 -0.000006330 0.000019114 -0.000011133 43 1 0.000017343 0.000053881 0.000015733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000379561 RMS 0.000075117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000266308 RMS 0.000053154 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 4 2 5 6 7 8 9 DE= -1.27D-05 DEPred=-1.37D-05 R= 9.27D-01 TightC=F SS= 1.41D+00 RLast= 2.51D-02 DXNew= 2.6285D-01 7.5205D-02 Trust test= 9.27D-01 RLast= 2.51D-02 DXMaxT set to 1.56D-01 ITU= 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00331 0.00764 0.01098 0.01200 0.01226 Eigenvalues --- 0.01336 0.01467 0.01629 0.01709 0.01729 Eigenvalues --- 0.01815 0.01843 0.01873 0.02058 0.02087 Eigenvalues --- 0.02118 0.02123 0.02125 0.02184 0.02190 Eigenvalues --- 0.02192 0.02225 0.02225 0.02246 0.02256 Eigenvalues --- 0.02257 0.02259 0.02290 0.02297 0.02357 Eigenvalues --- 0.02369 0.02497 0.02522 0.02550 0.02864 Eigenvalues --- 0.03352 0.04913 0.05511 0.06595 0.06862 Eigenvalues --- 0.08083 0.08358 0.09194 0.11666 0.12597 Eigenvalues --- 0.15758 0.15970 0.15991 0.15998 0.16000 Eigenvalues --- 0.16000 0.16005 0.16010 0.16026 0.16053 Eigenvalues --- 0.16147 0.17347 0.18670 0.22002 0.22042 Eigenvalues --- 0.22779 0.22962 0.23479 0.23513 0.23547 Eigenvalues --- 0.23763 0.24010 0.24424 0.24923 0.24951 Eigenvalues --- 0.24989 0.24997 0.25292 0.25706 0.25870 Eigenvalues --- 0.27889 0.28149 0.29109 0.31184 0.34482 Eigenvalues --- 0.34806 0.34908 0.35428 0.35597 0.35708 Eigenvalues --- 0.35818 0.35880 0.35932 0.35956 0.35986 Eigenvalues --- 0.36038 0.36302 0.36369 0.36393 0.37272 Eigenvalues --- 0.40138 0.41243 0.42148 0.42297 0.42933 Eigenvalues --- 0.43564 0.43686 0.44920 0.46096 0.46160 Eigenvalues --- 0.46876 0.47107 0.47295 0.47362 0.48678 Eigenvalues --- 0.48998 0.50135 0.51831 0.52301 0.52384 Eigenvalues --- 0.53694 0.54189 0.54650 0.56469 0.57001 Eigenvalues --- 0.60485 0.65615 1.28724 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 RFO step: Lambda=-6.51667031D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.05338 0.10085 -0.07644 -0.13045 0.05266 Iteration 1 RMS(Cart)= 0.00574033 RMS(Int)= 0.00000581 Iteration 2 RMS(Cart)= 0.00001229 RMS(Int)= 0.00000056 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33852 -0.00001 0.00032 -0.00000 0.00032 3.33884 R2 3.16874 -0.00005 0.00029 -0.00018 0.00011 3.16885 R3 2.54955 0.00002 -0.00028 0.00007 -0.00021 2.54934 R4 2.60354 -0.00002 -0.00024 0.00002 -0.00022 2.60332 R5 1.82382 -0.00009 -0.00001 -0.00016 -0.00017 1.82366 R6 2.65952 0.00014 0.00048 0.00030 0.00078 2.66030 R7 2.56463 0.00004 0.00005 0.00008 0.00013 2.56476 R8 2.49034 0.00003 -0.00005 -0.00017 -0.00022 2.49012 R9 2.55377 -0.00003 0.00015 -0.00028 -0.00013 2.55363 R10 2.48905 -0.00003 -0.00006 -0.00005 -0.00010 2.48895 R11 2.53967 0.00000 0.00008 0.00008 0.00016 2.53984 R12 2.71942 0.00005 -0.00007 0.00004 -0.00002 2.71939 R13 2.53330 0.00003 -0.00024 0.00015 -0.00009 2.53321 R14 2.51822 0.00013 0.00003 0.00024 0.00028 2.51850 R15 2.19010 0.00006 0.00001 0.00004 0.00005 2.19015 R16 2.03590 -0.00001 -0.00000 -0.00010 -0.00010 2.03580 R17 2.03330 -0.00004 -0.00004 -0.00010 -0.00014 2.03317 R18 2.92139 -0.00002 -0.00007 0.00004 -0.00003 2.92136 R19 2.04691 0.00002 -0.00003 0.00000 -0.00003 2.04688 R20 2.05595 -0.00001 -0.00004 -0.00006 -0.00010 2.05585 R21 2.93995 -0.00011 0.00020 -0.00067 -0.00047 2.93948 R22 2.78264 0.00001 -0.00009 0.00017 0.00008 2.78272 R23 2.63503 -0.00015 -0.00009 -0.00031 -0.00040 2.63463 R24 2.62801 -0.00003 0.00027 -0.00026 0.00001 2.62802 R25 2.61287 0.00001 0.00005 0.00002 0.00007 2.61294 R26 2.03953 -0.00001 0.00002 -0.00003 -0.00001 2.03952 R27 2.63017 0.00002 0.00034 -0.00000 0.00033 2.63050 R28 2.61779 -0.00001 -0.00042 0.00010 -0.00032 2.61747 R29 2.05261 -0.00003 -0.00005 -0.00007 -0.00012 2.05249 R30 2.58219 -0.00013 -0.00036 -0.00021 -0.00056 2.58163 R31 2.60139 0.00002 -0.00017 0.00016 -0.00001 2.60138 R32 2.04228 -0.00003 -0.00002 -0.00001 -0.00004 2.04225 R33 2.65318 -0.00004 -0.00020 -0.00005 -0.00025 2.65293 R34 2.03614 -0.00000 -0.00005 -0.00000 -0.00005 2.03609 R35 2.77315 0.00003 0.00006 0.00011 0.00018 2.77333 R36 2.64010 0.00002 0.00003 0.00006 0.00009 2.64019 R37 2.64208 -0.00003 0.00016 -0.00008 0.00007 2.64215 R38 2.61216 0.00006 -0.00014 0.00016 0.00002 2.61218 R39 2.04127 -0.00004 -0.00002 -0.00012 -0.00013 2.04114 R40 2.64064 -0.00001 0.00011 -0.00006 0.00006 2.64069 R41 2.04059 -0.00002 -0.00001 -0.00007 -0.00007 2.04051 R42 2.64225 0.00002 0.00003 0.00003 0.00007 2.64232 R43 2.69865 -0.00004 -0.00009 -0.00009 -0.00019 2.69846 R44 2.61003 0.00001 -0.00013 0.00005 -0.00009 2.60995 R45 2.04094 -0.00003 0.00001 -0.00008 -0.00006 2.04088 R46 2.04030 -0.00001 -0.00004 -0.00002 -0.00006 2.04024 A1 1.55264 0.00008 -0.00041 0.00048 0.00007 1.55271 A2 1.90772 -0.00002 0.00001 -0.00020 -0.00018 1.90753 A3 1.78904 -0.00006 0.00027 -0.00074 -0.00047 1.78857 A4 1.78506 0.00001 0.00025 -0.00070 -0.00044 1.78462 A5 1.91597 -0.00001 -0.00014 0.00030 0.00016 1.91613 A6 2.10752 -0.00008 -0.00013 -0.00040 -0.00052 2.10700 A7 2.25326 0.00009 0.00030 0.00005 0.00035 2.25361 A8 1.95681 0.00009 -0.00037 0.00068 0.00031 1.95711 A9 2.01025 0.00003 -0.00030 0.00089 0.00059 2.01084 A10 2.15105 -0.00002 0.00016 -0.00046 -0.00030 2.15075 A11 2.12186 -0.00001 0.00013 -0.00043 -0.00030 2.12156 A12 1.92433 0.00003 -0.00008 0.00025 0.00017 1.92450 A13 2.21965 -0.00000 0.00011 -0.00015 -0.00004 2.21961 A14 2.13920 -0.00003 -0.00003 -0.00010 -0.00013 2.13907 A15 1.92998 -0.00002 -0.00008 -0.00002 -0.00011 1.92987 A16 1.87920 -0.00003 0.00004 -0.00055 -0.00051 1.87869 A17 1.91683 0.00005 0.00020 0.00048 0.00068 1.91751 A18 1.92852 -0.00003 -0.00030 -0.00022 -0.00052 1.92800 A19 1.88761 0.00005 0.00020 0.00045 0.00066 1.88826 A20 1.92198 -0.00002 -0.00006 -0.00014 -0.00020 1.92178 A21 1.83146 0.00015 0.00007 0.00006 0.00013 1.83159 A22 1.95261 -0.00001 0.00014 0.00016 0.00031 1.95292 A23 1.95811 -0.00015 -0.00085 0.00014 -0.00071 1.95740 A24 1.92115 -0.00025 0.00009 -0.00104 -0.00094 1.92021 A25 1.94948 -0.00003 0.00021 -0.00038 -0.00017 1.94931 A26 1.85295 0.00027 0.00033 0.00098 0.00132 1.85427 A27 2.09230 -0.00003 -0.00002 0.00045 0.00043 2.09273 A28 2.12593 0.00001 -0.00012 -0.00055 -0.00068 2.12525 A29 2.06197 0.00002 0.00009 0.00003 0.00012 2.06209 A30 2.06445 0.00005 0.00017 0.00013 0.00030 2.06475 A31 2.14058 -0.00009 -0.00013 -0.00035 -0.00047 2.14011 A32 2.07657 0.00004 -0.00007 0.00025 0.00017 2.07675 A33 2.06174 -0.00002 0.00001 -0.00015 -0.00014 2.06160 A34 2.08830 0.00010 0.00008 0.00034 0.00041 2.08872 A35 2.13226 -0.00007 -0.00005 -0.00026 -0.00031 2.13195 A36 2.08822 -0.00002 -0.00059 0.00010 -0.00049 2.08773 A37 2.05434 -0.00000 0.00038 -0.00018 0.00020 2.05454 A38 2.13979 0.00003 0.00023 0.00005 0.00028 2.14007 A39 2.05130 0.00005 0.00107 -0.00012 0.00095 2.05224 A40 2.03348 -0.00000 0.00046 -0.00042 0.00003 2.03352 A41 2.08487 0.00003 0.00027 0.00031 0.00058 2.08545 A42 2.16394 -0.00003 -0.00071 0.00006 -0.00065 2.16329 A43 2.22623 0.00005 -0.00066 0.00098 0.00032 2.22655 A44 2.04234 -0.00001 0.00046 -0.00059 -0.00013 2.04221 A45 2.01457 -0.00004 0.00020 -0.00038 -0.00018 2.01439 A46 1.96864 -0.00011 0.00045 -0.00076 -0.00031 1.96833 A47 2.19279 0.00010 -0.00048 0.00084 0.00036 2.19315 A48 2.12034 0.00001 0.00001 -0.00002 -0.00001 2.12033 A49 1.95318 0.00002 0.00013 -0.00004 0.00009 1.95327 A50 2.10074 -0.00002 -0.00009 -0.00000 -0.00009 2.10065 A51 2.22925 0.00000 -0.00003 0.00002 -0.00001 2.22924 A52 1.99349 -0.00008 0.00021 -0.00038 -0.00017 1.99332 A53 2.10174 0.00002 -0.00016 0.00017 0.00001 2.10175 A54 2.18791 0.00005 -0.00005 0.00021 0.00016 2.18807 A55 2.12056 0.00003 -0.00009 0.00020 0.00011 2.12068 A56 2.07883 -0.00003 0.00009 -0.00016 -0.00007 2.07876 A57 2.08380 -0.00000 0.00000 -0.00005 -0.00005 2.08375 A58 2.10318 -0.00000 -0.00001 0.00003 0.00002 2.10320 A59 2.10804 0.00001 0.00003 0.00007 0.00010 2.10814 A60 2.07195 -0.00001 -0.00002 -0.00010 -0.00012 2.07183 A61 2.08852 -0.00002 -0.00001 -0.00006 -0.00007 2.08845 A62 2.09987 0.00000 -0.00005 0.00003 -0.00002 2.09984 A63 2.09480 0.00001 0.00006 0.00003 0.00009 2.09489 A64 2.09904 0.00002 0.00004 0.00005 0.00009 2.09912 A65 2.09152 -0.00000 -0.00002 -0.00005 -0.00007 2.09145 A66 2.09263 -0.00001 -0.00002 -0.00000 -0.00002 2.09261 A67 2.08767 -0.00001 -0.00004 -0.00004 -0.00007 2.08760 A68 2.09409 0.00001 0.00005 0.00005 0.00010 2.09419 A69 2.10143 -0.00000 -0.00001 -0.00001 -0.00003 2.10140 A70 2.10417 0.00002 0.00001 0.00007 0.00008 2.10425 A71 2.07954 0.00000 -0.00001 0.00002 0.00001 2.07954 A72 2.09948 -0.00002 0.00000 -0.00009 -0.00008 2.09940 A73 3.14233 -0.00003 -0.00102 0.00072 -0.00030 3.14203 A74 3.14170 -0.00003 -0.00012 -0.00110 -0.00122 3.14048 D1 -0.00430 -0.00006 0.00115 -0.00365 -0.00249 -0.00679 D2 3.08051 -0.00003 0.00072 -0.00235 -0.00163 3.07888 D3 0.00075 0.00005 -0.00120 0.00349 0.00229 0.00304 D4 3.13634 0.00001 -0.00050 0.00093 0.00043 3.13678 D5 -2.85129 0.00009 0.00010 0.00316 0.00326 -2.84803 D6 -0.76853 -0.00011 0.00033 0.00203 0.00237 -0.76616 D7 1.31186 0.00012 0.00028 0.00350 0.00378 1.31564 D8 0.00196 0.00008 0.00103 0.00092 0.00196 0.00391 D9 3.13651 0.00001 -0.00027 0.00061 0.00034 3.13685 D10 -0.01032 -0.00006 -0.00051 -0.00088 -0.00138 -0.01170 D11 3.13334 -0.00002 -0.00022 0.00001 -0.00022 3.13312 D12 -0.01304 0.00003 0.00070 -0.00002 0.00069 -0.01235 D13 -3.04363 0.00003 0.00037 0.00045 0.00082 -3.04281 D14 0.00687 -0.00007 -0.00109 -0.00057 -0.00166 0.00520 D15 -3.12781 0.00000 0.00019 -0.00027 -0.00008 -3.12789 D16 0.01545 0.00002 -0.00012 0.00061 0.00049 0.01594 D17 -3.12809 -0.00002 -0.00039 -0.00023 -0.00062 -3.12871 D18 3.03406 0.00001 0.00021 0.00006 0.00027 3.03433 D19 -0.10949 -0.00003 -0.00005 -0.00078 -0.00083 -0.11032 D20 1.76255 -0.00007 -0.00031 -0.00135 -0.00166 1.76089 D21 -0.34593 0.00000 0.00008 -0.00072 -0.00064 -0.34657 D22 -2.43876 0.00001 0.00002 -0.00050 -0.00049 -2.43925 D23 -1.24431 -0.00006 -0.00068 -0.00079 -0.00147 -1.24578 D24 2.93040 0.00001 -0.00029 -0.00016 -0.00045 2.92995 D25 0.83756 0.00002 -0.00035 0.00006 -0.00030 0.83727 D26 0.00679 0.00005 -0.00076 0.00275 0.00198 0.00877 D27 -3.08069 0.00002 -0.00033 0.00149 0.00115 -3.07954 D28 -0.00630 -0.00000 -0.00016 -0.00006 -0.00022 -0.00652 D29 -3.13757 -0.00002 0.00014 -0.00088 -0.00074 -3.13831 D30 1.20952 0.00009 0.00489 0.00073 0.00562 1.21513 D31 -0.89419 0.00013 0.00463 0.00104 0.00567 -0.88852 D32 -2.94800 -0.00002 0.00402 0.00073 0.00475 -2.94325 D33 -2.99480 0.00001 0.00469 -0.00011 0.00458 -2.99021 D34 1.18468 0.00006 0.00443 0.00021 0.00464 1.18932 D35 -0.86912 -0.00009 0.00383 -0.00011 0.00371 -0.86541 D36 -0.88993 0.00001 0.00457 -0.00013 0.00444 -0.88549 D37 -2.99364 0.00005 0.00431 0.00019 0.00449 -2.98915 D38 1.23575 -0.00010 0.00370 -0.00013 0.00357 1.23931 D39 -0.06594 0.00002 -0.00166 0.00095 -0.00071 -0.06665 D40 -3.12305 0.00006 -0.00094 0.00201 0.00107 -3.12198 D41 1.96314 0.00005 -0.00143 0.00047 -0.00096 1.96218 D42 -1.09397 0.00009 -0.00071 0.00153 0.00083 -1.09315 D43 -2.20736 0.00003 -0.00092 0.00002 -0.00090 -2.20826 D44 1.01871 0.00007 -0.00020 0.00109 0.00089 1.01960 D45 0.10065 0.00003 0.00004 0.00232 0.00236 0.10301 D46 -3.03000 0.00002 -0.00016 0.00199 0.00183 -3.02817 D47 -1.95025 -0.00005 0.00038 0.00241 0.00278 -1.94747 D48 1.20229 -0.00006 0.00017 0.00208 0.00225 1.20454 D49 2.23859 0.00011 -0.00007 0.00327 0.00320 2.24179 D50 -0.89205 0.00010 -0.00027 0.00294 0.00267 -0.88939 D51 -3.08770 0.00001 0.00022 0.00061 0.00084 -3.08686 D52 -0.00711 0.00003 -0.00035 0.00126 0.00091 -0.00620 D53 -0.02752 -0.00003 -0.00048 -0.00045 -0.00092 -0.02844 D54 3.05307 -0.00001 -0.00106 0.00021 -0.00085 3.05222 D55 0.03951 0.00005 -0.00075 0.00112 0.00037 0.03988 D56 3.13531 -0.00000 -0.00037 -0.00016 -0.00053 3.13478 D57 -3.01901 0.00009 -0.00004 0.00214 0.00211 -3.01690 D58 0.07678 0.00004 0.00035 0.00086 0.00121 0.07799 D59 3.13526 0.00003 -0.00066 0.00168 0.00101 3.13628 D60 -0.05165 0.00000 0.00023 -0.00013 0.00010 -0.05156 D61 0.05239 0.00001 -0.00011 0.00107 0.00096 0.05335 D62 -3.13453 -0.00001 0.00078 -0.00074 0.00005 -3.13448 D63 -3.10115 -0.00001 0.00102 -0.00148 -0.00046 -3.10161 D64 0.08315 -0.00001 0.00063 -0.00070 -0.00007 0.08308 D65 0.08643 0.00002 0.00012 0.00036 0.00048 0.08692 D66 -3.01245 0.00002 -0.00027 0.00114 0.00088 -3.01157 D67 -0.03821 -0.00001 -0.00024 -0.00000 -0.00025 -0.03846 D68 3.05849 -0.00001 0.00017 -0.00083 -0.00066 3.05783 D69 3.05151 -0.00007 0.00042 -0.00196 -0.00155 3.04996 D70 -0.04301 -0.00002 0.00002 -0.00063 -0.00061 -0.04362 D71 0.09112 -0.00005 -0.00040 -0.00182 -0.00222 0.08889 D72 -3.11187 -0.00003 -0.00086 -0.00044 -0.00130 -3.11317 D73 -3.06127 -0.00004 -0.00019 -0.00150 -0.00169 -3.06297 D74 0.01892 -0.00002 -0.00065 -0.00012 -0.00077 0.01815 D75 0.00298 -0.00004 0.00106 -0.00279 -0.00173 0.00125 D76 3.13366 -0.00003 0.00074 -0.00192 -0.00118 3.13248 D77 -3.13208 0.00000 0.00030 0.00000 0.00030 -3.13177 D78 -0.00140 0.00002 -0.00002 0.00087 0.00085 -0.00055 D79 -3.07058 -0.00001 -0.00044 -0.00083 -0.00128 -3.07186 D80 0.07170 -0.00001 -0.00041 -0.00088 -0.00129 0.07042 D81 0.08255 -0.00002 -0.00011 -0.00175 -0.00185 0.08070 D82 -3.05835 -0.00002 -0.00007 -0.00179 -0.00186 -3.06021 D83 -3.13854 -0.00000 -0.00001 0.00006 0.00005 -3.13850 D84 0.00899 -0.00000 -0.00001 -0.00011 -0.00012 0.00887 D85 0.00236 0.00000 -0.00005 0.00010 0.00006 0.00241 D86 -3.13329 -0.00000 -0.00005 -0.00007 -0.00011 -3.13341 D87 3.13872 0.00000 0.00001 -0.00005 -0.00003 3.13869 D88 -0.00137 0.00000 -0.00004 0.00007 0.00003 -0.00134 D89 -0.00219 -0.00000 0.00005 -0.00009 -0.00004 -0.00223 D90 3.14090 -0.00000 -0.00000 0.00002 0.00002 3.14092 D91 -0.00077 -0.00000 0.00001 -0.00005 -0.00003 -0.00081 D92 -3.14067 -0.00000 0.00001 -0.00008 -0.00007 -3.14073 D93 3.13500 0.00000 0.00001 0.00012 0.00013 3.13513 D94 -0.00489 0.00000 0.00001 0.00009 0.00010 -0.00480 D95 -0.00100 0.00000 0.00002 -0.00002 -0.00000 -0.00101 D96 3.14103 0.00000 -0.00001 0.00002 0.00000 3.14103 D97 3.13890 0.00000 0.00002 0.00001 0.00003 3.13893 D98 -0.00226 0.00000 -0.00001 0.00005 0.00004 -0.00222 D99 0.00117 -0.00000 -0.00002 0.00003 0.00002 0.00118 D100 -3.14135 0.00000 -0.00001 0.00003 0.00002 -3.14133 D101 -3.14087 -0.00000 0.00001 -0.00000 0.00001 -3.14086 D102 -0.00019 -0.00000 0.00002 -0.00001 0.00001 -0.00018 D103 0.00044 0.00000 -0.00002 0.00002 0.00001 0.00045 D104 3.14051 -0.00000 0.00004 -0.00009 -0.00005 3.14046 D105 -3.14023 0.00000 -0.00003 0.00003 0.00000 -3.14022 D106 -0.00015 -0.00000 0.00003 -0.00009 -0.00006 -0.00021 Item Value Threshold Converged? Maximum Force 0.000266 0.000002 NO RMS Force 0.000053 0.000001 NO Maximum Displacement 0.029907 0.000006 NO RMS Displacement 0.005741 0.000004 NO Predicted change in Energy=-3.233020D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229958 5.341860 7.762353 2 9 0 -0.203349 7.373474 1.421029 3 9 0 3.003038 10.095046 4.850262 4 8 0 2.754046 5.895133 5.088673 5 1 0 1.810589 5.705504 5.016372 6 7 0 4.877109 6.227048 1.528244 7 7 0 4.825865 8.231743 2.566639 8 7 0 4.703176 7.227066 3.461989 9 7 0 1.901240 7.716259 8.765734 10 7 0 -0.135171 9.171906 15.923220 11 6 0 4.930458 7.579442 1.427209 12 6 0 4.724177 6.044187 2.824216 13 6 0 4.439394 7.506352 4.848805 14 6 0 2.943562 7.287594 5.172054 15 6 0 2.059626 8.055624 4.148145 16 6 0 1.273308 7.347855 3.240113 17 6 0 0.551384 8.062276 2.301867 18 6 0 0.540676 9.454035 2.278173 19 6 0 1.352042 10.159803 3.151152 20 6 0 2.102038 9.441345 4.038654 21 6 0 2.590622 7.817441 6.499875 22 6 0 2.231260 7.102980 7.620324 23 6 0 1.792771 5.502521 9.373250 24 6 0 1.659456 6.848809 9.748205 25 6 0 1.277679 7.325089 11.082822 26 6 0 1.099263 6.441258 12.150054 27 6 0 0.735931 6.912161 13.397856 28 6 0 0.547058 8.283123 13.591505 29 6 0 0.725286 9.176004 12.530319 30 6 0 1.088150 8.695146 11.287496 31 6 0 0.171031 8.773517 14.878829 32 1 0 5.057188 8.096937 0.490883 33 1 0 4.629020 5.105647 3.341574 34 1 0 1.250484 6.269329 3.207273 35 1 0 -0.145140 9.942315 1.591942 36 1 0 2.602944 8.891512 6.618856 37 1 0 1.641407 4.629367 9.986111 38 1 0 1.247092 5.379339 12.019105 39 1 0 0.599647 6.226378 14.220707 40 1 0 0.578349 10.234686 12.685158 41 1 0 1.227665 9.374699 10.460222 42 1 0 4.720675 8.535531 5.035663 43 1 0 5.023997 6.838662 5.478069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089487 0.000000 3 F 5.627673 5.426556 0.000000 4 O 2.780169 4.937944 4.214037 0.000000 5 H 2.801520 4.445735 4.551659 0.965038 0.000000 6 N 6.830452 5.209303 5.432252 4.158632 4.673606 7 N 6.487341 5.228962 3.465477 4.014080 4.634109 8 N 5.306971 5.316102 3.611520 2.866924 3.619160 9 N 2.598576 7.647973 4.712059 4.191009 4.255475 10 N 9.320024 14.613437 11.546035 11.682133 11.608671 11 C 7.241099 5.137941 4.664816 4.580391 5.111488 12 C 5.576700 5.293056 4.845270 3.005228 3.661864 13 C 4.249164 5.772553 2.960483 2.343920 3.190885 14 C 3.317342 4.897000 2.826460 1.407770 1.952145 15 C 4.522834 3.608815 2.354196 2.456529 2.517717 16 C 5.038834 2.343126 3.623755 2.778518 2.478121 17 C 6.327337 1.349053 4.078858 4.161073 3.809004 18 C 7.059737 2.370021 3.617978 5.046157 4.812681 19 C 6.726550 3.629903 2.370012 4.889480 4.850782 20 C 5.539682 4.054980 1.377619 3.755433 3.872645 21 C 2.802219 5.813609 2.842321 2.390286 2.696203 22 C 1.766839 6.665714 4.149860 2.853324 2.985041 23 C 1.676882 8.409683 6.558464 4.408604 4.361640 24 C 2.557338 8.549103 6.027695 4.880457 4.870341 25 C 3.983157 9.774764 7.035220 6.336738 6.301496 26 C 4.662517 10.847940 8.382212 7.273215 7.206714 27 C 6.037951 12.022456 9.398505 8.611019 8.535817 28 C 6.742565 12.227471 9.258737 9.103375 9.042871 29 C 6.300651 11.292821 8.063254 8.382009 8.347553 30 C 4.997488 10.038026 6.860357 7.002906 6.984760 31 C 8.164538 13.535607 10.504230 10.526358 10.457959 32 H 8.273932 5.390902 5.216911 5.593933 6.061305 33 H 5.035333 5.673034 5.460225 2.681635 3.332916 34 H 4.750613 2.554101 4.517407 2.437292 1.975970 35 H 8.054766 2.575179 4.533321 6.083757 5.788106 36 H 3.747897 6.098944 2.176349 3.367874 3.653276 37 H 2.408140 9.181170 7.622639 5.179288 5.087730 38 H 4.368909 10.881157 8.758627 7.111107 7.032935 39 H 6.719422 12.876039 10.418643 9.388568 9.298251 40 H 7.134533 11.648098 8.202695 9.015096 8.991227 41 H 4.954481 9.368015 5.928111 6.579571 6.590773 42 H 4.882422 6.217875 2.327389 3.292741 4.059313 43 H 3.907047 6.638580 3.883614 2.488885 3.438488 6 7 8 9 10 6 N 0.000000 7 N 2.258250 0.000000 8 N 2.183955 1.351325 0.000000 9 N 7.965852 6.873713 6.018294 0.000000 10 N 15.524512 14.279147 13.508304 7.582578 0.000000 11 C 1.357212 1.317094 2.077536 7.940329 15.437968 12 C 1.317714 2.205014 1.344023 6.787225 14.317115 13 C 3.585295 2.425661 1.439041 4.672111 12.097247 14 C 4.259192 3.350025 2.454430 3.766261 11.340935 15 C 4.259786 3.191278 2.854062 4.632751 12.029780 16 C 4.144163 3.722296 3.439158 5.573374 12.890778 17 C 4.762190 4.286025 4.390995 6.612369 13.683709 18 C 5.457150 4.465429 4.866951 6.852696 13.664687 19 C 5.525078 4.015783 4.464040 6.147850 12.896258 20 C 4.933040 3.324033 3.464316 5.036023 12.096305 21 C 5.698639 4.542939 3.747022 2.370570 9.902725 22 C 6.699344 5.791875 4.839165 1.340518 8.877980 23 C 8.460626 7.935884 6.810838 2.298146 7.751352 24 C 8.849160 7.969538 6.994556 1.332733 6.837271 25 C 10.268960 9.270222 8.355880 2.431201 5.369948 26 C 11.275675 10.437204 9.438652 3.704378 4.818407 27 C 12.589933 11.652644 10.703254 4.843663 3.498962 28 C 12.980718 11.826178 10.999802 5.044126 2.586942 29 C 12.123516 10.815789 10.092402 4.205452 3.500311 30 C 10.755962 9.499400 8.744269 2.824645 4.818065 31 C 14.382969 13.173876 12.380471 6.440601 1.158977 32 H 2.145934 2.092952 3.116003 8.864428 16.317879 33 H 2.146451 3.226724 2.126128 6.608902 14.054529 34 H 3.996666 4.128539 3.592106 5.780448 13.116414 35 H 6.247420 5.346680 5.863090 7.785004 14.351974 36 H 6.179443 4.668740 4.140913 2.546113 9.702942 37 H 9.195535 8.841179 7.660721 3.329525 7.683759 38 H 11.133454 10.502044 9.411846 4.058759 5.615722 39 H 13.393853 12.557854 11.558129 5.802639 3.480609 40 H 12.610203 11.155160 10.541670 4.842974 3.481904 41 H 10.149206 8.749974 8.103503 2.464836 5.634074 42 H 4.201851 2.489865 2.046664 4.746984 11.938305 43 H 3.999596 3.233629 2.078067 4.618498 11.881171 11 12 13 14 15 11 C 0.000000 12 C 2.085950 0.000000 13 C 3.457427 2.513561 0.000000 14 C 4.249329 3.198279 1.545917 0.000000 15 C 3.983957 3.591447 2.540850 1.555507 0.000000 16 C 4.088398 3.712278 3.554871 2.554559 1.394186 17 C 4.491597 4.664518 4.681087 3.815839 2.384027 18 C 4.848549 5.424657 5.059805 4.340723 2.785599 19 C 4.736592 5.330710 4.410734 3.855718 2.433565 20 C 4.276247 4.459949 3.140665 2.575151 1.390687 21 C 5.591369 4.605101 2.498153 1.472553 2.422668 22 C 6.772544 5.508024 3.566494 2.556459 3.604583 23 C 8.791942 7.195581 5.611644 4.707531 5.821620 24 C 8.970632 7.614561 5.671379 4.773114 5.742578 25 C 10.326584 9.040112 6.992300 6.141152 7.016756 26 C 11.443466 10.013437 8.099329 7.267063 8.219429 27 C 12.701799 11.334079 9.335683 8.525163 9.413651 28 C 12.949110 11.764168 9.601481 8.810304 9.566434 29 C 11.979630 10.954809 8.694136 7.913969 8.561341 30 C 10.641118 9.585165 7.355326 6.543882 7.233470 31 C 14.318660 13.171714 10.973878 10.203743 10.919237 32 H 1.077298 3.125560 4.440940 5.199598 4.728916 33 H 3.142502 1.075905 2.840966 3.309428 3.994333 34 H 4.292695 3.501994 3.793943 2.786349 2.175040 35 H 5.601072 6.357999 6.128543 5.422622 3.867140 36 H 5.838839 5.196746 2.902464 2.186735 2.664266 37 H 9.632009 7.924514 6.519025 5.651276 6.782034 38 H 11.427856 9.852823 8.131923 7.307637 8.353127 39 H 13.574251 12.121260 10.208552 9.407350 10.340899 40 H 12.358502 11.488531 9.152043 8.409894 8.934376 41 H 9.926175 9.034738 6.730076 5.938437 6.501879 42 H 3.738857 3.331261 1.083164 2.175794 2.845906 43 H 4.119098 2.786399 1.087908 2.150208 3.469465 16 17 18 19 20 16 C 0.000000 17 C 1.382708 0.000000 18 C 2.428595 1.392001 0.000000 19 C 2.814456 2.400407 1.385105 0.000000 20 C 2.388967 2.706065 2.353149 1.366139 0.000000 21 C 3.547093 4.673511 4.970260 4.270208 2.988877 22 C 4.490421 5.659348 6.076521 5.485498 4.279370 23 C 6.425765 7.622194 8.217196 7.784537 6.638365 24 C 6.538609 7.625502 7.990009 7.387712 6.286182 25 C 7.842742 8.841726 9.088312 8.423332 7.401243 26 C 8.957636 9.995732 10.336483 9.740211 8.706370 27 C 10.181274 11.156962 11.408181 10.766695 9.790694 28 C 10.418899 11.291799 11.373766 10.638181 9.747635 29 C 9.484218 10.290378 10.257577 9.451427 8.606639 30 C 8.161486 9.023867 9.057789 8.271333 7.357343 31 C 11.777403 12.602797 12.624431 11.868234 11.031055 32 H 4.736786 4.856247 5.043313 5.006051 4.809057 33 H 4.037151 5.142933 6.062495 6.026552 5.066540 34 H 1.079267 2.126772 3.392551 3.892203 3.387923 35 H 3.385216 2.126896 1.086128 2.172554 3.359640 36 H 3.945467 4.851075 4.838482 3.898498 2.685268 37 H 7.282456 8.486497 9.159767 8.796938 7.664174 38 H 8.997024 10.104795 10.582435 10.074941 8.995467 39 H 11.058253 12.059503 12.371151 11.771702 10.782736 40 H 9.900789 10.608149 10.436291 9.565640 8.815500 41 H 7.499343 8.290873 8.211222 7.352167 6.481165 42 H 4.064346 5.008054 5.091148 4.187759 2.944789 43 H 4.397202 5.620477 6.097514 5.470628 4.169378 21 22 23 24 25 21 C 0.000000 22 C 1.376591 0.000000 23 C 3.775143 2.413813 0.000000 24 C 3.515248 2.217981 1.403872 0.000000 25 C 4.792664 3.598269 2.551413 1.467582 0.000000 26 C 6.003545 4.715691 3.012113 2.499759 1.397130 27 C 7.200108 5.970954 4.393341 3.765218 2.413169 28 C 7.394878 6.315399 5.203578 4.250369 2.783007 29 C 6.456890 5.538360 4.959948 3.745487 2.413768 30 C 5.094027 4.158106 3.788626 2.470783 1.398167 31 C 8.773561 7.727944 6.606123 5.678311 4.210972 32 H 6.501542 7.733224 9.812434 9.939840 11.272516 33 H 4.635057 5.295875 6.677045 7.273365 8.722632 34 H 3.877351 4.596947 6.237094 6.579274 7.946045 35 H 6.007270 7.074637 9.166026 8.907916 9.947416 36 H 1.080711 2.083250 4.441658 3.854300 4.912942 37 H 4.818576 3.473275 1.077455 2.232230 2.932915 38 H 6.181530 4.825847 2.704346 2.736124 2.159515 39 H 8.130604 6.855337 5.044339 4.638307 3.393113 40 H 6.939023 6.179986 5.902282 4.610710 3.394451 41 H 4.468451 3.772655 4.061357 2.659611 2.142670 42 H 2.682666 3.863918 6.048672 5.867209 7.063110 43 H 2.814855 3.529660 5.234360 5.436386 6.759050 26 27 28 29 30 26 C 0.000000 27 C 1.382306 0.000000 28 C 2.403159 1.397394 0.000000 29 C 2.786268 2.424400 1.398254 0.000000 30 C 2.413325 2.785088 2.402290 1.381124 0.000000 31 C 3.707730 2.444799 1.427966 2.446362 3.707414 32 H 12.423474 13.662610 13.856487 12.840475 11.518593 33 H 9.582920 10.933821 11.481282 10.781464 9.410629 34 H 8.945712 10.223795 10.601058 9.779764 8.438065 35 H 11.192840 12.220382 12.133489 10.999681 9.852929 36 H 6.233695 7.304684 7.294836 6.209021 4.912165 37 H 2.873938 4.203693 5.248466 5.290008 4.304679 38 H 1.080127 2.124096 3.375566 3.866301 3.399278 39 H 2.140886 1.079794 2.151478 3.401982 3.864864 40 H 3.866236 3.401756 2.151986 1.079988 2.140920 41 H 3.387786 3.864659 3.385217 2.139432 1.079648 42 H 8.253191 9.404243 9.522879 8.517231 7.232299 43 H 7.750925 9.006438 9.378554 8.583491 7.258572 31 32 33 34 35 31 C 0.000000 32 H 15.210039 0.000000 33 H 12.900976 4.154225 0.000000 34 H 11.985883 5.020949 3.575850 0.000000 35 H 13.341942 5.628674 7.017633 4.248281 0.000000 36 H 8.611346 6.648813 5.401697 4.510420 5.824605 37 H 6.578349 10.670097 7.300859 6.985338 10.093624 38 H 4.566878 12.441948 9.317289 8.856663 11.466682 39 H 2.665474 14.555987 11.655360 11.032732 13.185166 40 H 2.667042 13.165497 11.402523 10.295928 11.120627 41 H 4.582792 10.755726 8.970461 7.889811 8.991839 42 H 10.846374 4.578278 3.826544 4.530001 6.124901 43 H 10.754962 5.143578 2.779201 4.440727 7.173188 36 37 38 39 40 36 H 0.000000 37 H 5.516234 0.000000 38 H 6.583037 2.202500 0.000000 39 H 8.300860 4.644084 2.446163 0.000000 40 H 6.534763 6.311462 4.946235 4.292423 0.000000 41 H 4.108644 4.786872 4.288753 4.944450 2.472150 42 H 2.667960 7.017617 8.414024 10.328606 8.863452 43 H 3.372993 6.053539 7.692839 9.817509 9.123535 41 42 43 41 H 0.000000 42 H 6.506241 0.000000 43 H 6.757623 1.779633 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): 0.3353010 0.0584565 0.0556425 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 2822.1445596100 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 = 2822.1093713862 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= -0.000530 -0.000533 0.000350 Rot= 1.000000 0.000021 0.000019 0.000034 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= 36687027. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 217. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2004 737. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 557. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1688 217. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675607 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 0.000048782 0.000075142 0.000063690 2 9 -0.000022111 -0.000033077 -0.000060504 3 9 -0.000031332 0.000020791 -0.000023990 4 8 -0.000001035 0.000015813 -0.000001961 5 1 0.000006602 0.000019066 0.000008762 6 7 -0.000110372 0.000121822 -0.000058336 7 7 -0.000057680 -0.000203585 -0.000094201 8 7 0.000088367 -0.000094913 0.000114824 9 7 0.000036863 0.000012748 0.000053001 10 7 0.000030433 0.000001767 0.000012775 11 6 0.000133213 0.000142977 -0.000234003 12 6 0.000007375 0.000043273 0.000223461 13 6 -0.000012692 0.000009532 0.000008979 14 6 -0.000198570 0.000049994 0.000065716 15 6 0.000112616 -0.000032368 0.000001080 16 6 0.000034218 0.000028690 -0.000003625 17 6 -0.000026011 0.000149510 0.000022305 18 6 -0.000009351 -0.000143658 0.000019966 19 6 -0.000000886 0.000078743 0.000030873 20 6 0.000010510 -0.000049580 -0.000013708 21 6 0.000014458 -0.000084310 -0.000016831 22 6 -0.000018645 -0.000085929 -0.000057963 23 6 -0.000049651 -0.000011083 -0.000121686 24 6 0.000006268 0.000037186 0.000078858 25 6 0.000007975 0.000030163 -0.000010039 26 6 0.000010015 0.000004421 -0.000074001 27 6 -0.000011465 0.000061510 0.000042814 28 6 0.000035897 -0.000039303 -0.000015802 29 6 -0.000013461 0.000011857 0.000053020 30 6 0.000033038 -0.000089316 -0.000050383 31 6 -0.000055692 0.000008950 0.000011310 32 1 0.000004167 0.000004762 -0.000041051 33 1 -0.000001469 -0.000017414 0.000033880 34 1 -0.000014120 -0.000005296 0.000037052 35 1 -0.000000725 -0.000001604 -0.000017566 36 1 -0.000024593 -0.000007232 0.000018607 37 1 0.000001096 -0.000020717 0.000003575 38 1 -0.000002272 -0.000013554 -0.000009163 39 1 0.000001485 0.000002214 0.000003239 40 1 0.000005955 -0.000005688 0.000004618 41 1 0.000004327 0.000008929 -0.000009883 42 1 0.000035662 0.000008034 -0.000010864 43 1 -0.000007187 -0.000009268 0.000013155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234003 RMS 0.000061468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000217574 RMS 0.000045463 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 4 2 5 6 7 8 9 10 DE= -1.73D-06 DEPred=-3.23D-06 R= 5.35D-01 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 2.6285D-01 5.7101D-02 Trust test= 5.35D-01 RLast= 1.90D-02 DXMaxT set to 1.56D-01 ITU= 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00390 0.00630 0.01065 0.01202 0.01231 Eigenvalues --- 0.01349 0.01477 0.01628 0.01703 0.01740 Eigenvalues --- 0.01836 0.01846 0.01891 0.02057 0.02104 Eigenvalues --- 0.02122 0.02125 0.02142 0.02184 0.02190 Eigenvalues --- 0.02194 0.02221 0.02225 0.02229 0.02255 Eigenvalues --- 0.02257 0.02259 0.02278 0.02294 0.02357 Eigenvalues --- 0.02392 0.02501 0.02532 0.02551 0.03089 Eigenvalues --- 0.03453 0.05456 0.05523 0.06259 0.06912 Eigenvalues --- 0.08059 0.08332 0.09191 0.11386 0.12687 Eigenvalues --- 0.15823 0.15942 0.15992 0.15998 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16028 0.16065 Eigenvalues --- 0.16222 0.17352 0.18808 0.22018 0.22038 Eigenvalues --- 0.22761 0.22963 0.23399 0.23522 0.23592 Eigenvalues --- 0.23760 0.24009 0.24872 0.24932 0.24953 Eigenvalues --- 0.24997 0.25106 0.25415 0.25733 0.25862 Eigenvalues --- 0.27816 0.28301 0.28911 0.33254 0.34063 Eigenvalues --- 0.34872 0.34936 0.35437 0.35617 0.35732 Eigenvalues --- 0.35834 0.35880 0.35936 0.35958 0.36017 Eigenvalues --- 0.36157 0.36304 0.36369 0.36829 0.37412 Eigenvalues --- 0.40377 0.41316 0.42147 0.42353 0.42936 Eigenvalues --- 0.43510 0.44331 0.44863 0.46093 0.46269 Eigenvalues --- 0.46893 0.47057 0.47259 0.47443 0.48912 Eigenvalues --- 0.48966 0.49990 0.51993 0.52230 0.52593 Eigenvalues --- 0.53687 0.54201 0.54645 0.56505 0.57070 Eigenvalues --- 0.60755 0.68754 1.28713 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 RFO step: Lambda=-2.56959258D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.86122 0.40587 -0.26181 0.00387 0.01456 RFO-DIIS coefs: -0.02372 Iteration 1 RMS(Cart)= 0.00396218 RMS(Int)= 0.00000336 Iteration 2 RMS(Cart)= 0.00000713 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 3.33884 -0.00007 0.00011 -0.00021 -0.00009 3.33875 R2 3.16885 -0.00007 0.00007 -0.00028 -0.00021 3.16864 R3 2.54934 0.00007 -0.00007 0.00013 0.00007 2.54941 R4 2.60332 -0.00003 -0.00005 0.00017 0.00012 2.60344 R5 1.82366 -0.00001 -0.00002 -0.00002 -0.00004 1.82361 R6 2.66030 -0.00004 0.00016 -0.00005 0.00011 2.66041 R7 2.56476 -0.00001 0.00004 -0.00003 0.00001 2.56477 R8 2.49012 0.00022 -0.00018 0.00034 0.00016 2.49028 R9 2.55363 0.00012 -0.00012 0.00021 0.00009 2.55372 R10 2.48895 0.00002 -0.00003 0.00003 0.00000 2.48895 R11 2.53984 -0.00013 0.00009 -0.00020 -0.00010 2.53973 R12 2.71939 0.00006 -0.00007 0.00015 0.00008 2.71948 R13 2.53321 0.00004 -0.00005 0.00014 0.00009 2.53330 R14 2.51850 -0.00000 0.00004 -0.00008 -0.00004 2.51846 R15 2.19015 0.00000 0.00001 0.00000 0.00001 2.19016 R16 2.03580 0.00004 -0.00006 0.00010 0.00004 2.03584 R17 2.03317 0.00003 -0.00002 0.00004 0.00002 2.03318 R18 2.92136 0.00010 0.00005 0.00018 0.00023 2.92159 R19 2.04688 0.00002 -0.00004 0.00007 0.00002 2.04690 R20 2.05585 0.00001 -0.00004 0.00005 0.00000 2.05585 R21 2.93948 -0.00003 0.00016 -0.00052 -0.00036 2.93912 R22 2.78272 -0.00006 0.00004 -0.00005 -0.00001 2.78271 R23 2.63463 -0.00001 -0.00005 -0.00005 -0.00009 2.63453 R24 2.62802 0.00001 0.00013 -0.00013 0.00001 2.62802 R25 2.61294 0.00003 -0.00000 0.00005 0.00005 2.61299 R26 2.03952 0.00001 -0.00000 0.00001 0.00001 2.03953 R27 2.63050 -0.00012 0.00011 -0.00026 -0.00015 2.63035 R28 2.61747 0.00004 -0.00010 0.00021 0.00011 2.61758 R29 2.05249 0.00001 -0.00002 0.00003 0.00000 2.05249 R30 2.58163 0.00003 -0.00011 0.00008 -0.00003 2.58160 R31 2.60138 -0.00003 -0.00002 -0.00012 -0.00014 2.60124 R32 2.04225 -0.00001 -0.00003 0.00001 -0.00002 2.04223 R33 2.65293 0.00003 -0.00005 0.00016 0.00010 2.65304 R34 2.03609 0.00002 -0.00002 0.00005 0.00003 2.03612 R35 2.77333 -0.00005 0.00006 -0.00011 -0.00005 2.77327 R36 2.64019 -0.00003 0.00003 -0.00006 -0.00003 2.64016 R37 2.64215 -0.00006 0.00006 -0.00013 -0.00007 2.64209 R38 2.61218 0.00006 -0.00004 0.00013 0.00009 2.61227 R39 2.04114 0.00001 -0.00003 0.00002 -0.00000 2.04114 R40 2.64069 -0.00004 0.00004 -0.00009 -0.00005 2.64065 R41 2.04051 0.00000 -0.00001 -0.00000 -0.00001 2.04050 R42 2.64232 -0.00001 0.00002 -0.00002 0.00000 2.64232 R43 2.69846 0.00003 -0.00005 0.00007 0.00002 2.69848 R44 2.60995 0.00006 -0.00005 0.00011 0.00005 2.61000 R45 2.04088 -0.00000 -0.00000 -0.00002 -0.00002 2.04086 R46 2.04024 0.00001 -0.00002 0.00004 0.00001 2.04025 A1 1.55271 0.00001 -0.00005 0.00009 0.00005 1.55276 A2 1.90753 -0.00003 0.00002 -0.00021 -0.00019 1.90735 A3 1.78857 0.00012 -0.00034 0.00057 0.00023 1.78880 A4 1.78462 0.00020 -0.00048 0.00088 0.00040 1.78502 A5 1.91613 -0.00009 0.00026 -0.00048 -0.00022 1.91591 A6 2.10700 0.00016 -0.00017 0.00040 0.00022 2.10722 A7 2.25361 -0.00007 -0.00009 0.00005 -0.00004 2.25357 A8 1.95711 -0.00002 -0.00001 0.00006 0.00005 1.95716 A9 2.01084 -0.00021 0.00051 -0.00092 -0.00041 2.01043 A10 2.15075 0.00009 -0.00022 0.00037 0.00015 2.15090 A11 2.12156 0.00012 -0.00029 0.00055 0.00026 2.12183 A12 1.92450 -0.00001 0.00005 -0.00004 0.00000 1.92451 A13 2.21961 0.00003 -0.00007 0.00015 0.00008 2.21969 A14 2.13907 -0.00002 0.00003 -0.00011 -0.00008 2.13898 A15 1.92987 0.00002 -0.00002 0.00005 0.00003 1.92991 A16 1.87869 -0.00000 0.00022 -0.00021 0.00001 1.87870 A17 1.91751 -0.00002 -0.00026 0.00020 -0.00006 1.91745 A18 1.92800 0.00004 0.00020 -0.00005 0.00015 1.92815 A19 1.88826 -0.00004 -0.00013 0.00006 -0.00007 1.88819 A20 1.92178 -0.00000 -0.00002 -0.00004 -0.00006 1.92172 A21 1.83159 0.00000 -0.00024 0.00009 -0.00015 1.83144 A22 1.95292 -0.00003 -0.00008 0.00003 -0.00004 1.95288 A23 1.95740 -0.00005 -0.00016 -0.00059 -0.00075 1.95665 A24 1.92021 -0.00000 0.00030 -0.00032 -0.00003 1.92018 A25 1.94931 -0.00001 0.00010 -0.00016 -0.00005 1.94926 A26 1.85427 0.00008 0.00008 0.00091 0.00099 1.85526 A27 2.09273 -0.00010 -0.00008 0.00002 -0.00006 2.09267 A28 2.12525 0.00014 0.00009 0.00013 0.00022 2.12547 A29 2.06209 -0.00004 -0.00000 -0.00014 -0.00015 2.06195 A30 2.06475 0.00004 0.00008 0.00001 0.00009 2.06485 A31 2.14011 -0.00004 -0.00006 -0.00011 -0.00016 2.13995 A32 2.07675 0.00000 -0.00003 0.00012 0.00008 2.07683 A33 2.06160 0.00001 -0.00003 0.00001 -0.00002 2.06158 A34 2.08872 0.00001 0.00005 0.00003 0.00008 2.08880 A35 2.13195 -0.00001 -0.00003 -0.00003 -0.00006 2.13189 A36 2.08773 0.00002 -0.00014 0.00025 0.00011 2.08784 A37 2.05454 -0.00002 0.00008 -0.00019 -0.00011 2.05442 A38 2.14007 0.00000 0.00005 -0.00003 0.00001 2.14008 A39 2.05224 -0.00002 0.00026 -0.00046 -0.00020 2.05205 A40 2.03352 0.00005 0.00017 -0.00022 -0.00005 2.03347 A41 2.08545 -0.00005 -0.00004 -0.00009 -0.00013 2.08532 A42 2.16329 0.00001 -0.00016 0.00035 0.00019 2.16348 A43 2.22655 -0.00012 0.00001 -0.00039 -0.00038 2.22617 A44 2.04221 0.00009 0.00001 0.00025 0.00026 2.04247 A45 2.01439 0.00003 -0.00002 0.00014 0.00012 2.01450 A46 1.96833 0.00001 0.00002 -0.00007 -0.00005 1.96828 A47 2.19315 -0.00006 -0.00000 -0.00009 -0.00009 2.19306 A48 2.12033 0.00004 -0.00003 0.00017 0.00014 2.12047 A49 1.95327 0.00001 0.00002 0.00004 0.00007 1.95333 A50 2.10065 -0.00002 -0.00001 -0.00003 -0.00004 2.10061 A51 2.22924 0.00000 -0.00001 -0.00001 -0.00002 2.22922 A52 1.99332 -0.00002 0.00002 -0.00012 -0.00011 1.99321 A53 2.10175 -0.00000 -0.00001 0.00004 0.00004 2.10179 A54 2.18807 0.00002 -0.00001 0.00008 0.00007 2.18814 A55 2.12068 -0.00000 -0.00001 0.00006 0.00005 2.12072 A56 2.07876 -0.00000 0.00002 -0.00006 -0.00005 2.07871 A57 2.08375 0.00001 -0.00000 0.00001 0.00000 2.08375 A58 2.10320 -0.00000 0.00000 -0.00001 -0.00001 2.10319 A59 2.10814 -0.00000 0.00003 -0.00001 0.00001 2.10815 A60 2.07183 0.00001 -0.00003 0.00002 -0.00001 2.07183 A61 2.08845 0.00001 -0.00002 0.00002 0.00001 2.08846 A62 2.09984 0.00000 -0.00002 0.00002 0.00001 2.09985 A63 2.09489 -0.00001 0.00003 -0.00005 -0.00001 2.09488 A64 2.09912 -0.00001 0.00003 -0.00005 -0.00001 2.09911 A65 2.09145 0.00001 -0.00001 0.00002 0.00001 2.09146 A66 2.09261 0.00000 -0.00002 0.00003 0.00000 2.09261 A67 2.08760 0.00000 -0.00002 0.00002 -0.00000 2.08759 A68 2.09419 -0.00001 0.00003 -0.00004 -0.00001 2.09418 A69 2.10140 0.00000 -0.00001 0.00002 0.00001 2.10141 A70 2.10425 0.00000 0.00001 0.00000 0.00001 2.10426 A71 2.07954 -0.00000 0.00001 -0.00001 -0.00000 2.07954 A72 2.09940 -0.00000 -0.00002 0.00000 -0.00001 2.09938 A73 3.14203 -0.00000 -0.00089 0.00070 -0.00019 3.14184 A74 3.14048 0.00005 0.00038 0.00097 0.00135 3.14182 D1 -0.00679 0.00005 0.00059 0.00056 0.00115 -0.00564 D2 3.07888 0.00004 0.00039 0.00075 0.00115 3.08002 D3 0.00304 -0.00005 -0.00066 -0.00054 -0.00119 0.00184 D4 3.13678 -0.00001 -0.00031 0.00006 -0.00024 3.13653 D5 -2.84803 -0.00001 0.00048 0.00020 0.00068 -2.84735 D6 -0.76616 -0.00003 0.00066 -0.00012 0.00054 -0.76562 D7 1.31564 0.00002 0.00060 0.00066 0.00126 1.31690 D8 0.00391 -0.00006 -0.00108 0.00049 -0.00059 0.00332 D9 3.13685 -0.00001 0.00011 -0.00019 -0.00008 3.13677 D10 -0.01170 0.00005 0.00069 -0.00019 0.00050 -0.01120 D11 3.13312 0.00002 0.00032 -0.00020 0.00012 3.13324 D12 -0.01235 -0.00002 -0.00049 0.00041 -0.00008 -0.01243 D13 -3.04281 0.00001 -0.00041 0.00064 0.00023 -3.04258 D14 0.00520 0.00005 0.00099 -0.00056 0.00042 0.00563 D15 -3.12789 -0.00000 -0.00018 0.00010 -0.00008 -3.12797 D16 0.01594 -0.00002 -0.00013 -0.00015 -0.00029 0.01565 D17 -3.12871 0.00001 0.00021 -0.00014 0.00008 -3.12863 D18 3.03433 -0.00003 -0.00023 -0.00039 -0.00061 3.03372 D19 -0.11032 0.00000 0.00012 -0.00037 -0.00025 -0.11057 D20 1.76089 0.00003 0.00050 -0.00047 0.00004 1.76092 D21 -0.34657 -0.00003 0.00013 -0.00030 -0.00017 -0.34674 D22 -2.43925 -0.00001 0.00017 -0.00024 -0.00007 -2.43932 D23 -1.24578 0.00005 0.00058 -0.00016 0.00042 -1.24536 D24 2.92995 -0.00001 0.00021 0.00001 0.00022 2.93017 D25 0.83727 0.00001 0.00025 0.00007 0.00032 0.83759 D26 0.00877 -0.00003 -0.00035 -0.00042 -0.00077 0.00800 D27 -3.07954 -0.00002 -0.00016 -0.00060 -0.00076 -3.08029 D28 -0.00652 -0.00000 -0.00016 0.00000 -0.00016 -0.00668 D29 -3.13831 0.00000 0.00015 -0.00009 0.00006 -3.13825 D30 1.21513 -0.00003 -0.00287 0.00003 -0.00284 1.21229 D31 -0.88852 -0.00000 -0.00280 0.00011 -0.00269 -0.89121 D32 -2.94325 -0.00010 -0.00315 -0.00071 -0.00387 -2.94711 D33 -2.99021 0.00000 -0.00248 -0.00024 -0.00271 -2.99293 D34 1.18932 0.00004 -0.00240 -0.00016 -0.00256 1.18675 D35 -0.86541 -0.00006 -0.00276 -0.00098 -0.00374 -0.86915 D36 -0.88549 0.00000 -0.00246 -0.00028 -0.00274 -0.88823 D37 -2.98915 0.00003 -0.00239 -0.00020 -0.00259 -2.99173 D38 1.23931 -0.00007 -0.00275 -0.00102 -0.00377 1.23555 D39 -0.06665 -0.00000 -0.00198 0.00087 -0.00110 -0.06775 D40 -3.12198 -0.00001 -0.00197 0.00071 -0.00126 -3.12324 D41 1.96218 -0.00002 -0.00213 0.00080 -0.00133 1.96085 D42 -1.09315 -0.00003 -0.00213 0.00064 -0.00149 -1.09463 D43 -2.20826 0.00003 -0.00179 0.00098 -0.00081 -2.20907 D44 1.01960 0.00001 -0.00179 0.00081 -0.00097 1.01862 D45 0.10301 -0.00001 0.00032 0.00018 0.00050 0.10351 D46 -3.02817 -0.00001 0.00024 -0.00008 0.00016 -3.02801 D47 -1.94747 0.00003 0.00066 0.00056 0.00122 -1.94625 D48 1.20454 0.00003 0.00057 0.00030 0.00087 1.20541 D49 2.24179 -0.00002 0.00018 0.00048 0.00066 2.24245 D50 -0.88939 -0.00002 0.00010 0.00021 0.00032 -0.88907 D51 -3.08686 -0.00002 0.00013 -0.00032 -0.00019 -3.08705 D52 -0.00620 -0.00000 -0.00004 0.00017 0.00012 -0.00607 D53 -0.02844 0.00000 0.00013 -0.00015 -0.00002 -0.02846 D54 3.05222 0.00002 -0.00004 0.00034 0.00030 3.05252 D55 0.03988 -0.00000 0.00036 -0.00030 0.00005 0.03993 D56 3.13478 0.00001 -0.00022 0.00058 0.00036 3.13514 D57 -3.01690 -0.00001 0.00036 -0.00047 -0.00011 -3.01701 D58 0.07799 0.00000 -0.00021 0.00041 0.00020 0.07820 D59 3.13628 -0.00002 0.00015 -0.00027 -0.00012 3.13616 D60 -0.05156 -0.00001 -0.00002 -0.00001 -0.00003 -0.05158 D61 0.05335 -0.00003 0.00032 -0.00073 -0.00041 0.05294 D62 -3.13448 -0.00002 0.00015 -0.00047 -0.00032 -3.13480 D63 -3.10161 0.00001 -0.00022 0.00023 0.00001 -3.10161 D64 0.08308 0.00000 0.00004 -0.00023 -0.00020 0.08289 D65 0.08692 0.00000 -0.00005 -0.00004 -0.00009 0.08683 D66 -3.01157 -0.00001 0.00021 -0.00050 -0.00029 -3.01186 D67 -0.03846 0.00001 -0.00001 0.00025 0.00024 -0.03821 D68 3.05783 0.00002 -0.00028 0.00074 0.00045 3.05829 D69 3.04996 0.00000 -0.00044 0.00044 0.00000 3.04997 D70 -0.04362 -0.00001 0.00014 -0.00046 -0.00032 -0.04394 D71 0.08889 -0.00002 0.00019 -0.00147 -0.00128 0.08761 D72 -3.11317 -0.00003 -0.00002 -0.00127 -0.00129 -3.11446 D73 -3.06297 -0.00001 0.00028 -0.00122 -0.00094 -3.06391 D74 0.01815 -0.00003 0.00006 -0.00102 -0.00095 0.01720 D75 0.00125 0.00004 0.00062 0.00043 0.00106 0.00231 D76 3.13248 0.00003 0.00029 0.00054 0.00083 3.13331 D77 -3.13177 -0.00000 0.00024 -0.00022 0.00002 -3.13176 D78 -0.00055 -0.00001 -0.00009 -0.00012 -0.00021 -0.00076 D79 -3.07186 -0.00002 -0.00033 -0.00104 -0.00137 -3.07323 D80 0.07042 -0.00002 -0.00027 -0.00112 -0.00138 0.06904 D81 0.08070 -0.00001 0.00002 -0.00115 -0.00113 0.07957 D82 -3.06021 -0.00001 0.00009 -0.00122 -0.00114 -3.06135 D83 -3.13850 -0.00000 0.00003 -0.00007 -0.00004 -3.13853 D84 0.00887 -0.00000 0.00001 -0.00013 -0.00013 0.00875 D85 0.00241 -0.00000 -0.00003 0.00000 -0.00003 0.00239 D86 -3.13341 -0.00000 -0.00006 -0.00006 -0.00011 -3.13352 D87 3.13869 0.00000 -0.00003 0.00006 0.00002 3.13871 D88 -0.00134 0.00000 -0.00003 0.00005 0.00002 -0.00132 D89 -0.00223 0.00000 0.00003 -0.00002 0.00001 -0.00223 D90 3.14092 -0.00000 0.00003 -0.00003 0.00000 3.14093 D91 -0.00081 0.00000 0.00002 0.00001 0.00003 -0.00077 D92 -3.14073 0.00000 -0.00001 -0.00000 -0.00001 -3.14075 D93 3.13513 0.00000 0.00005 0.00007 0.00012 3.13525 D94 -0.00480 0.00000 0.00002 0.00006 0.00007 -0.00472 D95 -0.00101 -0.00000 -0.00001 -0.00001 -0.00002 -0.00102 D96 3.14103 -0.00000 -0.00005 0.00000 -0.00005 3.14099 D97 3.13893 0.00000 0.00002 0.00001 0.00003 3.13895 D98 -0.00222 -0.00000 -0.00002 0.00002 -0.00000 -0.00222 D99 0.00118 0.00000 0.00001 -0.00001 0.00000 0.00119 D100 -3.14133 0.00000 -0.00001 0.00004 0.00003 -3.14129 D101 -3.14086 0.00000 0.00005 -0.00002 0.00003 -3.14083 D102 -0.00018 0.00000 0.00003 0.00003 0.00006 -0.00012 D103 0.00045 -0.00000 -0.00002 0.00002 0.00000 0.00045 D104 3.14046 0.00000 -0.00002 0.00003 0.00001 3.14047 D105 -3.14022 -0.00000 0.00000 -0.00003 -0.00003 -3.14025 D106 -0.00021 -0.00000 0.00000 -0.00002 -0.00002 -0.00023 Item Value Threshold Converged? Maximum Force 0.000218 0.000002 NO RMS Force 0.000045 0.000001 NO Maximum Displacement 0.019816 0.000006 NO RMS Displacement 0.003963 0.000004 NO Predicted change in Energy=-1.259913D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229721 5.344458 7.760658 2 9 0 -0.200299 7.371964 1.417137 3 9 0 2.997815 10.099019 4.849748 4 8 0 2.753332 5.898691 5.089390 5 1 0 1.810053 5.708679 5.016094 6 7 0 4.879309 6.220137 1.533386 7 7 0 4.826084 8.228156 2.564612 8 7 0 4.703467 7.226668 3.463607 9 7 0 1.900813 7.717939 8.766029 10 7 0 -0.131360 9.167762 15.925907 11 6 0 4.932173 7.572180 1.427430 12 6 0 4.725868 6.041644 2.829993 13 6 0 4.438037 7.510555 4.849220 14 6 0 2.942008 7.291379 5.171853 15 6 0 2.058434 8.057980 4.146852 16 6 0 1.274237 7.348977 3.238026 17 6 0 0.552264 8.062132 2.298817 18 6 0 0.539456 9.453791 2.274952 19 6 0 1.348640 10.161058 3.148834 20 6 0 2.098801 9.443744 4.037099 21 6 0 2.588502 7.820871 6.499658 22 6 0 2.230238 7.105630 7.619872 23 6 0 1.791834 5.503691 9.371391 24 6 0 1.659183 6.849695 9.747804 25 6 0 1.277989 7.324828 11.082965 26 6 0 1.098172 6.439967 12.149084 27 6 0 0.735448 6.909907 13.397477 28 6 0 0.548590 8.280885 13.592785 29 6 0 0.728225 9.174784 12.532695 30 6 0 1.090480 8.694879 11.289294 31 6 0 0.173152 8.770274 14.880673 32 1 0 5.059177 8.086451 0.489340 33 1 0 4.630964 5.104874 3.350614 34 1 0 1.252954 6.270402 3.205586 35 1 0 -0.146159 9.940833 1.587638 36 1 0 2.599686 8.894913 6.618912 37 1 0 1.640440 4.629965 9.983453 38 1 0 1.244332 5.377980 12.016835 39 1 0 0.598059 6.223334 14.219476 40 1 0 0.582874 10.233486 12.688814 41 1 0 1.231075 9.375240 10.462857 42 1 0 4.718269 8.540621 5.032798 43 1 0 5.022664 6.845582 5.481337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089149 0.000000 3 F 5.627541 5.426562 0.000000 4 O 2.777952 4.937601 4.214256 0.000000 5 H 2.800252 4.445281 4.551212 0.965014 0.000000 6 N 6.823931 5.209859 5.439117 4.155510 4.670243 7 N 6.485037 5.226307 3.473404 4.012133 4.631843 8 N 5.303469 5.315643 3.616772 2.865260 3.617505 9 N 2.598531 7.651182 4.712771 4.189765 4.255276 10 N 9.320067 14.619646 11.547307 11.680684 11.608547 11 C 7.237110 5.136386 4.673212 4.577975 5.108696 12 C 5.570303 5.294623 4.850553 3.002700 3.659492 13 C 4.247953 5.771704 2.962159 2.343932 3.190753 14 C 3.316589 4.896782 2.826607 1.407827 1.952055 15 C 4.522403 3.608855 2.354217 2.456377 2.517238 16 C 5.038377 2.343164 3.623686 2.778237 2.477741 17 C 6.327031 1.349089 4.078833 4.160826 3.808460 18 C 7.059503 2.370039 3.617931 5.045894 4.811874 19 C 6.726429 3.630018 2.369965 4.889446 4.850076 20 C 5.539511 4.054914 1.377682 3.755413 3.872017 21 C 2.802046 5.814718 2.842481 2.389728 2.695979 22 C 1.766790 6.667261 4.150077 2.851959 2.984575 23 C 1.676771 8.410065 6.558711 4.406363 4.360157 24 C 2.557342 8.551634 6.028350 4.878770 4.869678 25 C 3.983137 9.778332 7.036116 6.335096 6.300949 26 C 4.662492 10.850315 8.383175 7.271301 7.205630 27 C 6.037981 12.025708 9.399597 8.609224 8.534947 28 C 6.742589 12.232472 9.259861 9.101839 9.042520 29 C 6.300652 11.299023 8.064299 8.380730 8.347666 30 C 4.997445 10.043689 6.861289 7.001611 6.984856 31 C 8.164576 13.541105 10.505415 10.524854 10.457664 32 H 8.270213 5.388264 5.226165 5.591393 6.058226 33 H 5.027113 5.676190 5.464070 2.679363 3.331057 34 H 4.749750 2.554199 4.517313 2.436805 1.975811 35 H 8.054666 2.575091 4.533316 6.083439 5.787245 36 H 3.747824 6.100635 2.176768 3.367550 3.653031 37 H 2.408022 9.180884 7.622857 5.176876 5.085966 38 H 4.368885 10.881935 8.759569 7.108989 7.031343 39 H 6.719455 12.878533 10.419768 9.386643 9.297099 40 H 7.134522 11.655572 8.203717 9.014021 8.991689 41 H 4.954430 9.374806 5.928931 6.578587 6.591367 42 H 4.883600 6.215390 2.328535 3.293019 4.059297 43 H 3.905023 6.638836 3.883783 2.489998 3.439457 6 7 8 9 10 6 N 0.000000 7 N 2.257964 0.000000 8 N 2.183981 1.351372 0.000000 9 N 7.964042 6.875689 6.017632 0.000000 10 N 15.522240 14.282273 13.507492 7.582583 0.000000 11 C 1.357218 1.317096 2.077908 7.941374 15.439919 12 C 1.317798 2.204837 1.343968 6.784352 14.313220 13 C 3.585338 2.425895 1.439086 4.671392 12.096228 14 C 4.259006 3.350373 2.454594 3.766183 11.340903 15 C 4.262065 3.192542 2.855538 4.634357 12.032164 16 C 4.144468 3.720492 3.438817 5.575621 12.894418 17 C 4.764677 4.285295 4.391722 6.615277 13.688950 18 C 5.462669 4.467803 4.869493 6.855695 13.670421 19 C 5.532282 4.021199 4.468175 6.150333 12.900800 20 C 4.938770 3.329256 3.468228 5.037895 12.099320 21 C 5.698596 4.545024 3.747501 2.370643 9.902825 22 C 6.696789 5.792593 4.837980 1.340567 8.878049 23 C 8.454591 7.934836 6.807949 2.298094 7.751502 24 C 8.845463 7.970424 6.992919 1.332710 6.837283 25 C 10.265685 9.271856 8.354529 2.431180 5.369987 26 C 11.271129 10.438250 9.436873 3.704390 4.818403 27 C 12.585866 11.654272 10.701743 4.843687 3.498889 28 C 12.978093 11.828793 10.998847 5.044105 2.586956 29 C 12.122137 10.819021 10.091881 4.205369 3.500404 30 C 10.754408 9.502244 8.743609 2.824521 4.818163 31 C 14.380583 13.176837 12.379656 6.440582 1.158982 32 H 2.146046 2.093124 3.116412 8.866490 16.321720 33 H 2.146579 3.226571 2.126037 6.603677 14.047234 34 H 3.993648 4.124428 3.589855 5.782181 13.119360 35 H 6.253147 5.348920 5.865563 7.788495 14.359103 36 H 6.181722 4.673196 4.143053 2.546331 9.703258 37 H 9.188174 8.839373 7.657244 3.329489 7.683986 38 H 11.127667 10.502236 9.409621 4.058832 5.615676 39 H 13.389024 12.559115 11.556374 5.802680 3.480462 40 H 12.609912 11.159105 10.541569 4.842848 3.482050 41 H 10.148878 8.753409 8.103294 2.464634 5.634199 42 H 4.201959 2.490221 2.046718 4.748882 11.940354 43 H 3.999756 3.233796 2.078064 4.614776 11.876259 11 12 13 14 15 11 C 0.000000 12 C 2.086213 0.000000 13 C 3.457834 2.513528 0.000000 14 C 4.249743 3.198173 1.546039 0.000000 15 C 3.986180 3.593735 2.540769 1.555316 0.000000 16 C 4.087612 3.713404 3.554108 2.554303 1.394136 17 C 4.492547 4.667279 4.680602 3.815662 2.384073 18 C 4.853320 5.429260 5.059838 4.340544 2.785605 19 C 4.744179 5.336375 4.411446 3.855708 2.433677 20 C 4.282654 4.464625 3.141463 2.575140 1.390690 21 C 5.593044 4.604392 2.498204 1.472547 2.423405 22 C 6.772330 5.504832 3.565789 2.556152 3.605323 23 C 8.789021 7.189426 5.610697 4.706893 5.821621 24 C 8.970121 7.610100 5.670529 4.772845 5.743694 25 C 10.326839 9.035817 6.991422 6.140954 7.018281 26 C 11.442698 10.008212 8.098696 7.266800 8.220450 27 C 12.701698 11.329125 9.335023 8.524982 9.415011 28 C 12.950441 11.760168 9.600580 8.810202 9.568436 29 C 11.982004 10.951718 8.692994 7.913914 8.563823 30 C 10.643092 9.582040 7.354136 6.543779 7.235817 31 C 14.320386 13.167822 10.972976 10.203670 10.921381 32 H 1.077320 3.125858 4.441399 5.200046 4.731032 33 H 3.142763 1.075914 2.840835 3.309122 3.996591 34 H 4.288720 3.500648 3.792660 2.785948 2.174906 35 H 5.605858 6.362686 6.128542 5.422452 3.867163 36 H 5.843082 5.197856 2.903067 2.186890 2.665425 37 H 9.627962 7.917367 6.518029 5.650548 6.781734 38 H 11.425856 9.846808 8.131564 7.307323 8.353550 39 H 13.573517 12.115781 10.208039 9.407140 10.341972 40 H 12.361946 11.486178 9.150730 8.409887 8.937294 41 H 9.929154 9.032556 6.728639 5.938391 6.504738 42 H 3.739293 3.331260 1.083175 2.176017 2.844744 43 H 4.119502 2.786401 1.087910 2.150266 3.469498 16 17 18 19 20 16 C 0.000000 17 C 1.382733 0.000000 18 C 2.428509 1.391922 0.000000 19 C 2.814478 2.400465 1.385163 0.000000 20 C 2.388823 2.705967 2.353045 1.366124 0.000000 21 C 3.547989 4.674564 4.971234 4.271037 2.989603 22 C 4.491518 5.660753 6.077893 5.486623 4.280224 23 C 6.425819 7.622563 8.217736 7.785094 6.638744 24 C 6.540235 7.627758 7.992410 7.389720 6.287648 25 C 7.844977 8.844860 9.091700 8.426127 7.403227 26 C 8.959032 9.997860 10.338945 9.742369 8.707941 27 C 10.183198 11.159814 11.411412 10.769432 9.792637 28 C 10.421903 11.296087 11.378451 10.641957 9.750207 29 C 9.488022 10.295689 10.263273 9.455923 8.609644 30 C 8.165056 9.028772 9.062998 8.275470 7.360152 31 C 11.780650 12.607470 12.629552 11.872325 11.033802 32 H 4.735496 4.856652 5.048357 5.014479 4.815877 33 H 4.039343 5.146596 6.067171 6.031530 5.070395 34 H 1.079273 2.126851 3.392510 3.892246 3.387769 35 H 3.385118 2.126756 1.086130 2.172615 3.359584 36 H 3.946787 4.852699 4.840133 3.899959 2.686608 37 H 7.282027 8.486314 9.159828 8.797167 7.664313 38 H 8.997400 10.105618 10.583637 10.076217 8.996485 39 H 11.059680 12.061733 12.373801 11.774045 10.784437 40 H 9.905340 10.614507 10.443100 9.570938 8.818951 41 H 7.503718 8.296782 8.217439 7.357055 6.484443 42 H 4.062337 5.005917 5.089408 4.186829 2.944260 43 H 4.397335 5.620757 6.097771 5.470960 4.169562 21 22 23 24 25 21 C 0.000000 22 C 1.376518 0.000000 23 C 3.775030 2.413757 0.000000 24 C 3.515291 2.218040 1.403927 0.000000 25 C 4.792724 3.598310 2.551482 1.467554 0.000000 26 C 6.003665 4.715766 3.012202 2.499751 1.397113 27 C 7.200248 5.971049 4.393491 3.765239 2.413188 28 C 7.394951 6.315446 5.203713 4.250365 2.783032 29 C 6.456875 5.538345 4.960043 3.745442 2.413771 30 C 5.093974 4.158055 3.788658 2.470692 1.398131 31 C 8.773636 7.727993 6.606276 5.678315 4.211006 32 H 6.503745 7.733654 9.810047 9.940256 11.273968 33 H 4.633009 5.290848 6.668543 7.266356 8.715497 34 H 3.877958 4.597675 6.236617 6.580366 7.947675 35 H 6.008374 7.076263 9.166835 8.910820 9.951529 36 H 1.080700 2.083254 4.441751 3.854534 4.913229 37 H 4.818457 3.473225 1.077468 2.232282 2.933016 38 H 6.181727 4.825979 2.704429 2.736155 2.159505 39 H 8.130779 6.855452 5.044493 4.638336 3.393125 40 H 6.938941 6.179924 5.902359 4.610642 3.394440 41 H 4.468290 3.772535 4.061360 2.659503 2.142644 42 H 2.684330 3.865547 6.050649 5.869287 7.065282 43 H 2.813060 3.526839 5.231773 5.432841 6.755035 26 27 28 29 30 26 C 0.000000 27 C 1.382352 0.000000 28 C 2.403184 1.397369 0.000000 29 C 2.786259 2.424370 1.398255 0.000000 30 C 2.413282 2.785069 2.402313 1.381152 0.000000 31 C 3.707772 2.444793 1.427974 2.446372 3.707449 32 H 12.423772 13.663781 13.859419 12.844610 11.522142 33 H 9.574768 10.925779 11.474097 10.775256 9.404563 34 H 8.946445 10.225039 10.603399 9.782931 8.441020 35 H 11.195918 12.224404 12.139262 11.006619 9.859200 36 H 6.234109 7.305106 7.295131 6.209148 4.912248 37 H 2.874043 4.203892 5.248679 5.290194 4.304789 38 H 1.080124 2.124132 3.375579 3.866289 3.399236 39 H 2.140926 1.079787 2.151442 3.401945 3.864839 40 H 3.866216 3.401714 2.151974 1.079977 2.140941 41 H 3.387751 3.864649 3.385240 2.139455 1.079656 42 H 8.255870 9.406910 9.525076 8.518865 7.233837 43 H 7.747581 9.002757 9.374061 8.578404 7.253573 31 32 33 34 35 31 C 0.000000 32 H 15.213525 0.000000 33 H 12.893778 4.154522 0.000000 34 H 11.988452 5.016310 3.576372 0.000000 35 H 13.348294 5.633873 7.022499 4.248217 0.000000 36 H 8.611637 6.653899 5.401135 4.511379 5.826434 37 H 6.578591 10.666454 7.291319 6.984315 10.093908 38 H 4.566908 12.440740 9.308451 8.856331 11.468272 39 H 2.665451 14.556422 11.646778 11.033444 13.188518 40 H 2.667041 13.170961 11.397003 10.299837 11.128937 41 H 4.582825 10.760409 8.965449 7.893572 8.999233 42 H 10.848571 4.578810 3.826450 4.527804 6.123103 43 H 10.750336 5.144038 2.779115 4.440787 7.173437 36 37 38 39 40 36 H 0.000000 37 H 5.516346 0.000000 38 H 6.583569 2.202515 0.000000 39 H 8.301350 4.644273 2.446205 0.000000 40 H 6.534754 6.311646 4.946212 4.292374 0.000000 41 H 4.108494 4.786966 4.288719 4.944432 2.472172 42 H 2.670146 7.019633 8.417085 10.331554 8.864641 43 H 3.371151 6.051235 7.690408 9.814244 9.117968 41 42 43 41 H 0.000000 42 H 6.507124 0.000000 43 H 6.752100 1.779606 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): 0.3353090 0.0584494 0.0556311 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 2822.0426042316 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 = 2822.0074187925 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= 0.000314 0.000097 -0.000343 Rot= 1.000000 -0.000007 -0.000016 -0.000027 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= 36666048. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 768. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3442 1155. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 768. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2532 806. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675741 A.U. after 9 cycles NFock= 9 Conv=0.90D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000034679 0.000023195 0.000047550 2 9 -0.000014914 -0.000017387 -0.000045363 3 9 -0.000022499 0.000002663 -0.000008665 4 8 0.000026552 0.000015692 -0.000050060 5 1 -0.000019049 0.000002498 -0.000003980 6 7 -0.000024556 0.000027871 -0.000031472 7 7 -0.000036441 -0.000028402 -0.000025162 8 7 0.000058310 -0.000029127 0.000005213 9 7 -0.000010761 0.000026894 0.000039160 10 7 -0.000013239 -0.000001068 -0.000016059 11 6 0.000030438 0.000036180 -0.000035385 12 6 -0.000029020 0.000009715 0.000081149 13 6 0.000003130 0.000006205 0.000004096 14 6 -0.000160068 -0.000012482 0.000059204 15 6 0.000087590 0.000013028 -0.000020597 16 6 0.000013643 -0.000014529 -0.000019102 17 6 -0.000019064 0.000105416 0.000040177 18 6 -0.000021974 -0.000098974 -0.000000325 19 6 -0.000008374 0.000049189 -0.000007106 20 6 0.000051001 -0.000039456 0.000034258 21 6 0.000045389 -0.000003361 -0.000022970 22 6 0.000044554 -0.000077771 -0.000004816 23 6 0.000036817 -0.000018433 -0.000046099 24 6 -0.000028917 0.000037686 0.000021658 25 6 0.000007327 0.000019696 -0.000012819 26 6 0.000003811 0.000006360 -0.000027640 27 6 -0.000005308 0.000032066 0.000007834 28 6 -0.000006996 -0.000019263 -0.000031294 29 6 -0.000006484 -0.000001713 0.000025488 30 6 0.000023046 -0.000039287 -0.000022032 31 6 0.000033490 0.000006163 0.000049078 32 1 0.000003827 0.000001165 -0.000013976 33 1 0.000001410 -0.000015428 0.000009154 34 1 -0.000011319 -0.000002839 0.000016870 35 1 0.000000064 0.000008405 -0.000015515 36 1 -0.000018127 0.000006013 0.000016634 37 1 0.000001534 -0.000014388 0.000002315 38 1 -0.000000911 -0.000013129 -0.000005974 39 1 0.000000185 -0.000003483 0.000004533 40 1 0.000003252 0.000001566 0.000003416 41 1 0.000003324 0.000006452 -0.000003811 42 1 0.000006961 0.000018227 0.000004155 43 1 0.000007045 -0.000011823 -0.000001720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000160068 RMS 0.000032335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073640 RMS 0.000019377 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 4 2 5 6 7 8 9 10 11 DE= -1.34D-06 DEPred=-1.26D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.13D-02 DXNew= 2.6285D-01 3.3798D-02 Trust test= 1.06D+00 RLast= 1.13D-02 DXMaxT set to 1.56D-01 ITU= 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00393 0.00525 0.01018 0.01202 0.01232 Eigenvalues --- 0.01362 0.01481 0.01617 0.01680 0.01794 Eigenvalues --- 0.01842 0.01868 0.01916 0.02082 0.02099 Eigenvalues --- 0.02122 0.02126 0.02146 0.02183 0.02192 Eigenvalues --- 0.02196 0.02225 0.02225 0.02240 0.02256 Eigenvalues --- 0.02259 0.02264 0.02280 0.02344 0.02357 Eigenvalues --- 0.02413 0.02500 0.02532 0.02561 0.03081 Eigenvalues --- 0.03412 0.05411 0.05525 0.06369 0.07065 Eigenvalues --- 0.08288 0.08518 0.09232 0.11903 0.12695 Eigenvalues --- 0.15835 0.15933 0.15993 0.16000 0.16000 Eigenvalues --- 0.16002 0.16006 0.16016 0.16041 0.16066 Eigenvalues --- 0.16165 0.17425 0.18787 0.22016 0.22041 Eigenvalues --- 0.22938 0.23062 0.23396 0.23557 0.23655 Eigenvalues --- 0.23764 0.24009 0.24837 0.24934 0.24964 Eigenvalues --- 0.25057 0.25080 0.25662 0.25857 0.26408 Eigenvalues --- 0.27085 0.28207 0.29095 0.33311 0.34643 Eigenvalues --- 0.34870 0.35126 0.35446 0.35583 0.35789 Eigenvalues --- 0.35872 0.35889 0.35946 0.36006 0.36043 Eigenvalues --- 0.36302 0.36345 0.36467 0.37362 0.37584 Eigenvalues --- 0.40420 0.41309 0.42156 0.42478 0.42941 Eigenvalues --- 0.43437 0.44007 0.44975 0.46102 0.46193 Eigenvalues --- 0.46937 0.47040 0.47269 0.47357 0.48694 Eigenvalues --- 0.49336 0.50508 0.52032 0.52459 0.52827 Eigenvalues --- 0.53989 0.54219 0.54661 0.56566 0.57044 Eigenvalues --- 0.60595 0.67307 1.28770 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 RFO step: Lambda=-9.25775321D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.60890 -0.36958 -0.14740 -0.04909 -0.01734 RFO-DIIS coefs: -0.02385 -0.00165 Iteration 1 RMS(Cart)= 0.00329466 RMS(Int)= 0.00000193 Iteration 2 RMS(Cart)= 0.00000428 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33875 -0.00002 0.00016 -0.00018 -0.00002 3.33872 R2 3.16864 -0.00004 -0.00003 -0.00022 -0.00024 3.16839 R3 2.54941 0.00005 -0.00010 0.00018 0.00009 2.54950 R4 2.60344 -0.00002 0.00001 0.00010 0.00011 2.60355 R5 1.82361 0.00002 -0.00007 0.00005 -0.00001 1.82360 R6 2.66041 -0.00002 0.00044 -0.00025 0.00020 2.66061 R7 2.56477 0.00001 0.00006 -0.00001 0.00005 2.56482 R8 2.49028 0.00006 -0.00003 0.00012 0.00009 2.49037 R9 2.55372 0.00003 0.00002 0.00003 0.00004 2.55377 R10 2.48895 -0.00000 -0.00005 0.00002 -0.00003 2.48892 R11 2.53973 -0.00004 0.00003 -0.00009 -0.00006 2.53967 R12 2.71948 0.00001 0.00000 0.00002 0.00002 2.71950 R13 2.53330 0.00003 -0.00001 0.00013 0.00012 2.53342 R14 2.51846 -0.00003 0.00003 -0.00013 -0.00010 2.51835 R15 2.19016 -0.00001 0.00002 -0.00002 0.00000 2.19016 R16 2.03584 0.00001 -0.00002 0.00004 0.00002 2.03586 R17 2.03318 0.00002 -0.00004 0.00007 0.00003 2.03321 R18 2.92159 0.00004 0.00013 0.00015 0.00028 2.92187 R19 2.04690 0.00002 -0.00001 0.00006 0.00006 2.04696 R20 2.05585 0.00001 -0.00004 0.00005 0.00001 2.05586 R21 2.93912 -0.00002 -0.00036 -0.00005 -0.00040 2.93872 R22 2.78271 -0.00000 0.00006 0.00002 0.00007 2.78278 R23 2.63453 0.00002 -0.00019 0.00014 -0.00006 2.63448 R24 2.62802 -0.00001 0.00009 -0.00006 0.00004 2.62806 R25 2.61299 0.00002 0.00006 0.00003 0.00009 2.61307 R26 2.03953 0.00000 0.00001 0.00001 0.00002 2.03955 R27 2.63035 -0.00007 0.00009 -0.00029 -0.00021 2.63015 R28 2.61758 0.00004 -0.00011 0.00023 0.00013 2.61770 R29 2.05249 0.00001 -0.00004 0.00007 0.00003 2.05251 R30 2.58160 0.00005 -0.00027 0.00027 -0.00000 2.58160 R31 2.60124 0.00002 -0.00015 0.00005 -0.00010 2.60114 R32 2.04223 0.00001 -0.00003 0.00003 -0.00001 2.04222 R33 2.65304 0.00003 -0.00003 0.00019 0.00016 2.65319 R34 2.03612 0.00001 -0.00001 0.00005 0.00004 2.03616 R35 2.77327 -0.00004 0.00004 -0.00014 -0.00009 2.77318 R36 2.64016 -0.00002 0.00001 -0.00005 -0.00004 2.64012 R37 2.64209 -0.00003 0.00003 -0.00009 -0.00006 2.64203 R38 2.61227 0.00002 0.00002 0.00005 0.00007 2.61234 R39 2.04114 0.00001 -0.00004 0.00005 0.00001 2.04115 R40 2.64065 -0.00002 0.00002 -0.00007 -0.00005 2.64060 R41 2.04050 0.00001 -0.00003 0.00003 -0.00000 2.04050 R42 2.64232 -0.00001 0.00003 -0.00003 -0.00000 2.64232 R43 2.69848 0.00003 -0.00007 0.00011 0.00004 2.69852 R44 2.61000 0.00003 -0.00003 0.00008 0.00005 2.61005 R45 2.04086 0.00000 -0.00002 0.00001 -0.00001 2.04085 R46 2.04025 0.00001 -0.00002 0.00004 0.00002 2.04027 A1 1.55276 0.00001 -0.00005 0.00007 0.00002 1.55277 A2 1.90735 -0.00001 -0.00019 -0.00001 -0.00020 1.90715 A3 1.78880 0.00003 -0.00001 0.00010 0.00009 1.78889 A4 1.78502 0.00003 0.00006 0.00006 0.00012 1.78513 A5 1.91591 -0.00000 -0.00006 0.00003 -0.00003 1.91588 A6 2.10722 0.00003 -0.00008 0.00010 0.00002 2.10724 A7 2.25357 -0.00003 0.00013 -0.00020 -0.00007 2.25350 A8 1.95716 -0.00001 0.00005 -0.00002 0.00003 1.95719 A9 2.01043 -0.00004 -0.00003 -0.00011 -0.00014 2.01029 A10 2.15090 0.00002 -0.00001 0.00003 0.00002 2.15093 A11 2.12183 0.00003 0.00003 0.00009 0.00012 2.12194 A12 1.92451 -0.00002 0.00004 -0.00008 -0.00004 1.92447 A13 2.21969 0.00001 0.00004 0.00001 0.00005 2.21975 A14 2.13898 0.00001 -0.00008 0.00007 -0.00001 2.13897 A15 1.92991 -0.00001 -0.00004 -0.00006 -0.00010 1.92980 A16 1.87870 0.00001 -0.00006 0.00006 -0.00000 1.87870 A17 1.91745 -0.00000 0.00012 -0.00016 -0.00003 1.91742 A18 1.92815 0.00001 -0.00008 0.00009 0.00001 1.92816 A19 1.88819 0.00001 0.00015 -0.00001 0.00014 1.88834 A20 1.92172 -0.00000 -0.00009 0.00007 -0.00002 1.92170 A21 1.83144 0.00001 -0.00010 -0.00010 -0.00020 1.83124 A22 1.95288 -0.00003 0.00007 -0.00023 -0.00016 1.95272 A23 1.95665 0.00003 -0.00089 0.00058 -0.00031 1.95635 A24 1.92018 -0.00002 -0.00016 -0.00021 -0.00037 1.91981 A25 1.94926 -0.00005 -0.00003 -0.00044 -0.00048 1.94878 A26 1.85526 0.00006 0.00108 0.00037 0.00145 1.85670 A27 2.09267 -0.00003 0.00010 -0.00021 -0.00011 2.09256 A28 2.12547 0.00004 -0.00008 0.00034 0.00026 2.12573 A29 2.06195 -0.00001 -0.00005 -0.00009 -0.00014 2.06180 A30 2.06485 0.00001 0.00018 -0.00005 0.00012 2.06497 A31 2.13995 -0.00001 -0.00024 0.00005 -0.00020 2.13975 A32 2.07683 0.00000 0.00006 0.00003 0.00009 2.07692 A33 2.06158 0.00001 -0.00006 0.00005 -0.00001 2.06158 A34 2.08880 -0.00001 0.00017 -0.00010 0.00008 2.08888 A35 2.13189 0.00000 -0.00012 0.00008 -0.00004 2.13184 A36 2.08784 0.00001 -0.00020 0.00025 0.00005 2.08789 A37 2.05442 -0.00000 0.00007 -0.00013 -0.00006 2.05437 A38 2.14008 -0.00000 0.00013 -0.00011 0.00002 2.14010 A39 2.05205 -0.00000 0.00036 -0.00044 -0.00008 2.05197 A40 2.03347 0.00002 0.00006 -0.00001 0.00005 2.03352 A41 2.08532 -0.00001 0.00012 -0.00026 -0.00014 2.08518 A42 2.16348 -0.00001 -0.00018 0.00029 0.00010 2.16358 A43 2.22617 0.00006 -0.00029 0.00034 0.00005 2.22622 A44 2.04247 -0.00001 0.00022 -0.00006 0.00015 2.04263 A45 2.01450 -0.00005 0.00007 -0.00028 -0.00020 2.01430 A46 1.96828 0.00000 -0.00003 -0.00001 -0.00004 1.96824 A47 2.19306 0.00006 -0.00005 0.00030 0.00025 2.19331 A48 2.12047 -0.00006 0.00008 -0.00028 -0.00020 2.12027 A49 1.95333 0.00000 0.00010 -0.00002 0.00008 1.95341 A50 2.10061 -0.00001 -0.00005 -0.00002 -0.00007 2.10053 A51 2.22922 0.00001 -0.00004 0.00004 -0.00001 2.22921 A52 1.99321 -0.00000 -0.00006 -0.00003 -0.00009 1.99312 A53 2.10179 -0.00002 -0.00000 -0.00003 -0.00003 2.10175 A54 2.18814 0.00002 0.00006 0.00006 0.00012 2.18826 A55 2.12072 -0.00001 0.00005 -0.00003 0.00002 2.12074 A56 2.07871 0.00000 -0.00004 -0.00000 -0.00004 2.07867 A57 2.08375 0.00001 -0.00001 0.00003 0.00002 2.08377 A58 2.10319 -0.00000 0.00000 -0.00003 -0.00002 2.10317 A59 2.10815 -0.00000 0.00005 -0.00002 0.00003 2.10818 A60 2.07183 0.00000 -0.00005 0.00005 -0.00000 2.07182 A61 2.08846 0.00000 -0.00001 0.00003 0.00001 2.08847 A62 2.09985 -0.00000 -0.00002 0.00000 -0.00001 2.09984 A63 2.09488 -0.00000 0.00003 -0.00003 -0.00000 2.09488 A64 2.09911 -0.00000 0.00002 -0.00002 -0.00000 2.09911 A65 2.09146 0.00000 -0.00002 0.00003 0.00001 2.09147 A66 2.09261 0.00000 -0.00000 -0.00000 -0.00001 2.09261 A67 2.08759 0.00000 -0.00003 0.00001 -0.00002 2.08758 A68 2.09418 -0.00000 0.00003 -0.00003 0.00000 2.09419 A69 2.10141 0.00000 -0.00000 0.00002 0.00001 2.10142 A70 2.10426 -0.00000 0.00003 -0.00002 0.00001 2.10427 A71 2.07954 0.00000 -0.00001 0.00003 0.00002 2.07956 A72 2.09938 -0.00000 -0.00003 -0.00001 -0.00003 2.09935 A73 3.14184 0.00001 -0.00054 0.00053 -0.00001 3.14183 A74 3.14182 -0.00004 0.00056 -0.00267 -0.00211 3.13971 D1 -0.00564 -0.00001 0.00040 -0.00032 0.00007 -0.00557 D2 3.08002 -0.00000 0.00051 -0.00009 0.00042 3.08045 D3 0.00184 0.00001 -0.00051 0.00042 -0.00009 0.00175 D4 3.13653 0.00000 -0.00021 0.00027 0.00006 3.13660 D5 -2.84735 -0.00000 0.00165 -0.00032 0.00133 -2.84602 D6 -0.76562 -0.00003 0.00143 -0.00075 0.00068 -0.76494 D7 1.31690 0.00004 0.00225 -0.00004 0.00221 1.31911 D8 0.00332 -0.00002 0.00008 -0.00069 -0.00060 0.00272 D9 3.13677 -0.00000 0.00002 -0.00006 -0.00005 3.13672 D10 -0.01120 0.00001 0.00002 0.00022 0.00024 -0.01096 D11 3.13324 0.00001 0.00003 0.00019 0.00023 3.13347 D12 -0.01243 -0.00001 0.00015 -0.00064 -0.00049 -0.01292 D13 -3.04258 0.00000 0.00027 -0.00006 0.00022 -3.04236 D14 0.00563 0.00002 -0.00015 0.00083 0.00068 0.00631 D15 -3.12797 0.00000 -0.00008 0.00022 0.00014 -3.12782 D16 0.01565 0.00000 -0.00011 0.00027 0.00016 0.01581 D17 -3.12863 0.00000 -0.00012 0.00030 0.00017 -3.12846 D18 3.03372 -0.00001 -0.00027 -0.00036 -0.00062 3.03309 D19 -0.11057 -0.00001 -0.00028 -0.00033 -0.00060 -0.11117 D20 1.76092 -0.00000 -0.00032 -0.00015 -0.00046 1.76046 D21 -0.34674 -0.00001 -0.00016 -0.00026 -0.00042 -0.34716 D22 -2.43932 -0.00001 -0.00008 -0.00029 -0.00038 -2.43969 D23 -1.24536 0.00001 -0.00016 0.00055 0.00039 -1.24497 D24 2.93017 0.00001 0.00001 0.00043 0.00043 2.93060 D25 0.83759 0.00001 0.00008 0.00040 0.00048 0.83806 D26 0.00800 0.00000 -0.00016 0.00013 -0.00004 0.00796 D27 -3.08029 -0.00000 -0.00027 -0.00012 -0.00039 -3.08068 D28 -0.00668 0.00000 -0.00023 0.00020 -0.00003 -0.00671 D29 -3.13825 -0.00000 -0.00010 -0.00009 -0.00019 -3.13845 D30 1.21229 -0.00002 -0.00004 -0.00029 -0.00033 1.21197 D31 -0.89121 0.00002 0.00002 0.00015 0.00017 -0.89104 D32 -2.94711 -0.00001 -0.00120 0.00010 -0.00109 -2.94821 D33 -2.99293 -0.00002 -0.00019 -0.00019 -0.00038 -2.99331 D34 1.18675 0.00002 -0.00014 0.00025 0.00011 1.18687 D35 -0.86915 -0.00001 -0.00135 0.00020 -0.00115 -0.87030 D36 -0.88823 -0.00001 -0.00026 -0.00005 -0.00031 -0.88854 D37 -2.99173 0.00003 -0.00020 0.00039 0.00019 -2.99155 D38 1.23555 -0.00000 -0.00142 0.00034 -0.00108 1.23447 D39 -0.06775 0.00003 -0.00199 0.00085 -0.00114 -0.06889 D40 -3.12324 0.00002 -0.00145 0.00025 -0.00120 -3.12444 D41 1.96085 0.00001 -0.00217 0.00045 -0.00172 1.95914 D42 -1.09463 0.00001 -0.00162 -0.00015 -0.00177 -1.09641 D43 -2.20907 -0.00003 -0.00165 0.00003 -0.00163 -2.21070 D44 1.01862 -0.00003 -0.00111 -0.00058 -0.00168 1.01694 D45 0.10351 0.00001 0.00109 0.00055 0.00164 0.10515 D46 -3.02801 -0.00000 0.00067 0.00017 0.00084 -3.02717 D47 -1.94625 0.00001 0.00182 0.00059 0.00241 -1.94383 D48 1.20541 0.00000 0.00140 0.00021 0.00161 1.20703 D49 2.24245 0.00002 0.00136 0.00086 0.00223 2.24468 D50 -0.88907 0.00002 0.00094 0.00048 0.00142 -0.88765 D51 -3.08705 -0.00001 0.00021 -0.00039 -0.00018 -3.08723 D52 -0.00607 0.00000 0.00021 0.00002 0.00022 -0.00585 D53 -0.02846 -0.00000 -0.00032 0.00021 -0.00011 -0.02857 D54 3.05252 0.00001 -0.00032 0.00062 0.00030 3.05282 D55 0.03993 -0.00001 -0.00001 -0.00015 -0.00017 0.03977 D56 3.13514 0.00000 -0.00010 0.00028 0.00017 3.13531 D57 -3.01701 -0.00001 0.00052 -0.00074 -0.00022 -3.01724 D58 0.07820 -0.00000 0.00042 -0.00031 0.00011 0.07831 D59 3.13616 -0.00001 0.00013 -0.00058 -0.00045 3.13571 D60 -0.05158 0.00000 0.00011 0.00010 0.00021 -0.05138 D61 0.05294 -0.00002 0.00014 -0.00097 -0.00083 0.05211 D62 -3.13480 -0.00001 0.00012 -0.00029 -0.00018 -3.13497 D63 -3.10161 0.00001 -0.00001 0.00038 0.00037 -3.10124 D64 0.08289 0.00000 -0.00007 -0.00004 -0.00011 0.08278 D65 0.08683 -0.00000 0.00002 -0.00031 -0.00029 0.08654 D66 -3.01186 -0.00001 -0.00004 -0.00073 -0.00077 -3.01263 D67 -0.03821 0.00000 0.00006 0.00021 0.00027 -0.03794 D68 3.05829 0.00001 0.00012 0.00065 0.00077 3.05905 D69 3.04997 0.00001 -0.00039 0.00054 0.00015 3.05012 D70 -0.04394 -0.00000 -0.00029 0.00010 -0.00020 -0.04414 D71 0.08761 -0.00001 -0.00148 -0.00037 -0.00185 0.08576 D72 -3.11446 -0.00001 -0.00136 -0.00010 -0.00147 -3.11593 D73 -3.06391 -0.00001 -0.00106 0.00000 -0.00106 -3.06497 D74 0.01720 -0.00000 -0.00094 0.00027 -0.00067 0.01653 D75 0.00231 -0.00001 0.00054 -0.00046 0.00009 0.00239 D76 3.13331 -0.00000 0.00041 -0.00015 0.00026 3.13356 D77 -3.13176 -0.00000 0.00021 -0.00029 -0.00008 -3.13184 D78 -0.00076 0.00000 0.00008 0.00002 0.00010 -0.00066 D79 -3.07323 -0.00001 -0.00143 -0.00069 -0.00213 -3.07535 D80 0.06904 -0.00001 -0.00142 -0.00070 -0.00212 0.06691 D81 0.07957 -0.00001 -0.00129 -0.00102 -0.00231 0.07726 D82 -3.06135 -0.00002 -0.00128 -0.00103 -0.00231 -3.06366 D83 -3.13853 -0.00000 -0.00000 -0.00002 -0.00002 -3.13855 D84 0.00875 -0.00000 -0.00011 -0.00008 -0.00019 0.00855 D85 0.00239 -0.00000 -0.00002 -0.00000 -0.00002 0.00236 D86 -3.13352 -0.00000 -0.00013 -0.00007 -0.00020 -3.13371 D87 3.13871 0.00000 -0.00000 0.00002 0.00001 3.13873 D88 -0.00132 -0.00000 -0.00000 0.00000 -0.00000 -0.00133 D89 -0.00223 0.00000 0.00001 0.00001 0.00002 -0.00221 D90 3.14093 -0.00000 0.00001 -0.00001 0.00000 3.14093 D91 -0.00077 -0.00000 0.00002 -0.00003 -0.00001 -0.00079 D92 -3.14075 -0.00000 -0.00003 0.00000 -0.00002 -3.14077 D93 3.13525 0.00000 0.00013 0.00003 0.00016 3.13540 D94 -0.00472 0.00000 0.00008 0.00007 0.00015 -0.00458 D95 -0.00102 0.00000 -0.00001 0.00007 0.00005 -0.00097 D96 3.14099 0.00000 -0.00005 0.00014 0.00010 3.14108 D97 3.13895 0.00000 0.00003 0.00003 0.00006 3.13902 D98 -0.00222 0.00000 -0.00000 0.00011 0.00011 -0.00212 D99 0.00119 -0.00000 0.00001 -0.00007 -0.00006 0.00113 D100 -3.14129 0.00000 0.00002 -0.00000 0.00002 -3.14127 D101 -3.14083 -0.00000 0.00004 -0.00014 -0.00010 -3.14093 D102 -0.00012 -0.00000 0.00006 -0.00008 -0.00002 -0.00014 D103 0.00045 0.00000 -0.00000 0.00003 0.00002 0.00048 D104 3.14047 0.00000 -0.00001 0.00005 0.00004 3.14051 D105 -3.14025 -0.00000 -0.00002 -0.00004 -0.00006 -3.14031 D106 -0.00023 -0.00000 -0.00002 -0.00002 -0.00004 -0.00027 Item Value Threshold Converged? Maximum Force 0.000074 0.000002 NO RMS Force 0.000019 0.000001 NO Maximum Displacement 0.014567 0.000006 NO RMS Displacement 0.003294 0.000004 NO Predicted change in Energy=-4.618244D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.228229 5.344711 7.760687 2 9 0 -0.193853 7.369957 1.409429 3 9 0 2.991931 10.100721 4.850683 4 8 0 2.750844 5.899728 5.089311 5 1 0 1.807769 5.709656 5.013664 6 7 0 4.879928 6.219892 1.536212 7 7 0 4.825636 8.228366 2.566298 8 7 0 4.702648 7.227346 3.465797 9 7 0 1.899202 7.717981 8.766532 10 7 0 -0.128257 9.166895 15.927809 11 6 0 4.933100 7.571893 1.429550 12 6 0 4.725579 6.042016 2.832843 13 6 0 4.435530 7.511912 4.850959 14 6 0 2.938986 7.292591 5.171819 15 6 0 2.057169 8.058392 4.145033 16 6 0 1.276072 7.348658 3.234156 17 6 0 0.555276 8.061036 2.293386 18 6 0 0.540793 9.452573 2.269709 19 6 0 1.346894 10.160805 3.145763 20 6 0 2.095929 9.444245 4.035581 21 6 0 2.584664 7.821579 6.499650 22 6 0 2.227984 7.105879 7.620008 23 6 0 1.791448 5.503641 9.371616 24 6 0 1.658621 6.849614 9.748382 25 6 0 1.278529 7.324550 11.083873 26 6 0 1.097372 6.439361 12.149465 27 6 0 0.735722 6.909213 13.398246 28 6 0 0.551346 8.280376 13.594426 29 6 0 0.732298 9.174593 12.534830 30 6 0 1.093464 8.694775 11.291051 31 6 0 0.177144 8.769677 14.882730 32 1 0 5.060867 8.085656 0.491270 33 1 0 4.630356 5.105509 3.353910 34 1 0 1.256159 6.270045 3.201718 35 1 0 -0.143392 9.938818 1.580388 36 1 0 2.594475 8.895606 6.619134 37 1 0 1.640890 4.629748 9.983681 38 1 0 1.241469 5.377175 12.016516 39 1 0 0.597267 6.222384 14.219850 40 1 0 0.588883 10.233454 12.691623 41 1 0 1.235089 9.375407 10.465002 42 1 0 4.715338 8.542163 5.034323 43 1 0 5.019606 6.847408 5.484087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092713 0.000000 3 F 5.627699 5.426649 0.000000 4 O 2.778025 4.937038 4.214665 0.000000 5 H 2.802874 4.444503 4.550852 0.965007 0.000000 6 N 6.822136 5.204034 5.441607 4.154518 4.668102 7 N 6.484109 5.222115 3.476579 4.011597 4.630445 8 N 5.302183 5.312693 3.619495 2.864944 3.616572 9 N 2.598537 7.656955 4.712258 4.189665 4.257434 10 N 9.320085 14.629308 11.546010 11.680610 11.611169 11 C 7.236019 5.130967 4.676243 4.577360 5.107004 12 C 5.568361 5.290590 4.852865 3.001911 3.657876 13 C 4.246818 5.770222 2.964103 2.343954 3.190569 14 C 3.316873 4.896554 2.826928 1.407932 1.952011 15 C 4.523967 3.608957 2.354321 2.456150 2.516601 16 C 5.041021 2.343237 3.623697 2.777760 2.477030 17 C 6.329974 1.349135 4.078893 4.160404 3.807577 18 C 7.062067 2.370037 3.617955 5.045511 4.810815 19 C 6.728227 3.630095 2.369918 4.889298 4.849144 20 C 5.540766 4.054929 1.377741 3.755377 3.871283 21 C 2.802166 5.816740 2.842437 2.389598 2.696652 22 C 1.766777 6.671306 4.149922 2.851773 2.986477 23 C 1.676641 8.415520 6.558440 4.406298 4.362849 24 C 2.557365 8.558070 6.027842 4.878748 4.872300 25 C 3.983121 9.785951 7.035306 6.335030 6.303603 26 C 4.662453 10.857331 8.382549 7.271241 7.208106 27 C 6.037988 12.033625 9.398778 8.609191 8.537530 28 C 6.742594 12.241664 9.258680 9.101772 9.045257 29 C 6.300654 11.308802 8.062864 8.380634 8.350470 30 C 4.997408 10.052800 6.859972 7.001484 6.987614 31 C 8.164609 13.550893 10.504127 10.524809 10.460455 32 H 8.269284 5.382130 5.229289 5.590749 6.056408 33 H 5.024651 5.672893 5.465977 2.678613 3.329681 34 H 4.752406 2.554338 4.517307 2.436026 1.975211 35 H 8.057698 2.575038 4.533353 6.083041 5.786210 36 H 3.747816 6.102737 2.176625 3.367505 3.653315 37 H 2.407871 9.186557 7.622633 5.176843 5.088724 38 H 4.368847 10.887682 8.759291 7.108969 7.033574 39 H 6.719459 12.886026 10.419079 9.386626 9.299573 40 H 7.134521 11.666199 8.201988 9.013900 8.994525 41 H 4.954407 9.384408 5.927323 6.578443 6.594147 42 H 4.882875 6.214023 2.330870 3.293133 4.059246 43 H 3.902921 6.637473 3.885449 2.490227 3.439720 6 7 8 9 10 6 N 0.000000 7 N 2.257874 0.000000 8 N 2.183963 1.351394 0.000000 9 N 7.962822 6.875130 6.016462 0.000000 10 N 15.520465 14.281172 13.505600 7.582469 0.000000 11 C 1.357244 1.317080 2.078010 7.940855 15.438941 12 C 1.317845 2.204809 1.343936 6.782767 14.310931 13 C 3.585297 2.425935 1.439097 4.669812 12.093955 14 C 4.258589 3.350204 2.454642 3.766174 11.340737 15 C 4.260751 3.191505 2.854918 4.636711 12.034894 16 C 4.140641 3.717436 3.436538 5.579594 12.899882 17 C 4.760855 4.282343 4.389793 6.620078 13.696263 18 C 5.460433 4.466154 4.868603 6.860232 13.677461 19 C 5.532069 4.021412 4.468635 6.153494 12.905218 20 C 4.939023 3.329934 3.469046 5.039899 12.101612 21 C 5.698189 4.545183 3.747430 2.370516 9.902525 22 C 6.695547 5.792043 4.836960 1.340629 8.878019 23 C 8.452531 7.933648 6.806242 2.298052 7.751669 24 C 8.843818 7.969522 6.991399 1.332656 6.837254 25 C 10.263926 9.270811 8.352791 2.431068 5.370009 26 C 11.269297 10.437317 9.435307 3.704327 4.818453 27 C 12.584016 11.653268 10.700058 4.843611 3.498897 28 C 12.976238 11.827589 10.996877 5.043963 2.586977 29 C 12.120342 10.817689 10.089737 4.205170 3.500418 30 C 10.752639 9.500946 8.741519 2.824277 4.818197 31 C 14.378704 13.175584 12.377614 6.440453 1.158983 32 H 2.146094 2.093189 3.116542 8.866300 16.321239 33 H 2.146663 3.226562 2.126014 6.601567 14.044294 34 H 3.988499 4.120673 3.586704 5.785947 13.124852 35 H 6.250288 5.346859 5.864380 7.793906 14.368180 36 H 6.182139 4.674267 4.143793 2.545883 9.702489 37 H 9.185840 8.837999 7.655370 3.329469 7.684285 38 H 11.125886 10.501532 9.408383 4.058865 5.615723 39 H 13.387153 12.558198 11.554815 5.802631 3.480467 40 H 12.608130 11.157628 10.539241 4.842611 3.482060 41 H 10.147188 8.751986 8.101049 2.464327 5.634221 42 H 4.202002 2.490338 2.046749 4.747555 11.938121 43 H 3.999876 3.233908 2.078054 4.611861 11.872314 11 12 13 14 15 11 C 0.000000 12 C 2.086342 0.000000 13 C 3.457920 2.513467 0.000000 14 C 4.249597 3.197915 1.546188 0.000000 15 C 3.985161 3.592774 2.540388 1.555101 0.000000 16 C 4.084151 3.710453 3.552869 2.554009 1.394106 17 C 4.488966 4.664642 4.679646 3.815489 2.384174 18 C 4.851307 5.427840 5.059445 4.340402 2.785673 19 C 4.744336 5.336465 4.411803 3.855686 2.433758 20 C 4.283298 4.465065 3.142051 2.575150 1.390709 21 C 5.593157 4.603893 2.497956 1.472585 2.424572 22 C 6.771749 5.503338 3.564514 2.556172 3.607202 23 C 8.787722 7.187108 5.608981 4.706961 5.823618 24 C 8.969218 7.608097 5.668741 4.772892 5.746086 25 C 10.325842 9.033634 6.989348 6.140889 7.020848 26 C 11.441679 10.006059 8.097028 7.266849 8.222737 27 C 12.700661 11.326903 9.333164 8.524990 9.417472 28 C 12.949360 11.757812 9.598211 8.810043 9.571197 29 C 11.980928 10.949333 8.690243 7.913617 8.566789 30 C 10.642034 9.579702 7.351420 6.543476 7.238735 31 C 14.319283 13.165416 10.970518 10.203497 10.924219 32 H 1.077333 3.125996 4.441522 5.199892 4.730003 33 H 3.142907 1.075929 2.840755 3.308905 3.995833 34 H 4.284306 3.496418 3.790861 2.785463 2.174774 35 H 5.603200 6.360863 6.128053 5.422356 3.867283 36 H 5.844071 5.198132 2.903539 2.187022 2.666608 37 H 9.626423 7.914815 6.516267 5.650646 6.783708 38 H 11.424919 9.844840 8.130458 7.307548 8.355509 39 H 13.572487 12.113605 10.206433 9.407224 10.344282 40 H 12.360842 11.483725 9.147650 8.409466 8.940412 41 H 9.928109 9.030220 6.725543 5.937944 6.507869 42 H 3.739417 3.331270 1.083204 2.176181 2.844421 43 H 4.119664 2.786432 1.087917 2.150507 3.469233 16 17 18 19 20 16 C 0.000000 17 C 1.382779 0.000000 18 C 2.428425 1.391813 0.000000 19 C 2.814427 2.400466 1.385229 0.000000 20 C 2.388709 2.705942 2.353045 1.366122 0.000000 21 C 3.549579 4.676367 4.972921 4.272308 2.990575 22 C 4.494527 5.664201 6.081059 5.488877 4.281765 23 C 6.429472 7.626908 8.221634 7.787686 6.640356 24 C 6.544504 7.632947 7.997217 7.392953 6.289630 25 C 7.849754 8.850885 9.097374 8.429865 7.405381 26 C 8.963341 10.003299 10.344022 9.745669 8.709854 27 C 10.187924 11.165893 11.417136 10.773105 9.794694 28 C 10.427297 11.303169 11.385225 10.646289 9.752530 29 C 9.493801 10.303325 10.270669 9.460704 8.612167 30 C 8.170614 9.035997 9.069967 8.280048 7.362641 31 C 11.786272 12.614941 12.636727 11.876867 11.036187 32 H 4.731941 4.852689 5.046026 5.014596 4.816510 33 H 4.036989 5.144524 6.066051 6.031623 5.070762 34 H 1.079284 2.126958 3.392472 3.892220 3.387637 35 H 3.385078 2.126633 1.086144 2.172700 3.359633 36 H 3.948330 4.854579 4.842036 3.901474 2.687805 37 H 7.285716 8.490755 9.163799 8.799782 7.665920 38 H 9.000988 10.110055 10.587731 10.078914 8.998138 39 H 11.064119 12.067433 12.379142 11.777458 10.786366 40 H 9.911506 10.622799 10.451238 9.576184 8.821627 41 H 7.509629 8.304518 8.225012 7.362107 6.487159 42 H 4.061232 5.005031 5.089082 4.187252 2.944918 43 H 4.396304 5.619939 6.097448 5.471305 4.170086 21 22 23 24 25 21 C 0.000000 22 C 1.376462 0.000000 23 C 3.774946 2.413682 0.000000 24 C 3.515186 2.218068 1.404009 0.000000 25 C 4.792507 3.598283 2.551592 1.467504 0.000000 26 C 6.003580 4.715773 3.012269 2.499701 1.397091 27 C 7.200113 5.971060 4.393625 3.765209 2.413186 28 C 7.394642 6.315397 5.203868 4.250316 2.783034 29 C 6.456416 5.538243 4.960203 3.745383 2.413774 30 C 5.093494 4.157919 3.788767 2.470597 1.398102 31 C 8.773316 7.727956 6.606463 5.678287 4.211028 32 H 6.503995 7.733311 9.808999 9.939679 11.273358 33 H 4.632232 5.288900 6.665635 7.263772 8.712704 34 H 3.879244 4.600472 6.240316 6.584580 7.952411 35 H 6.010335 7.079970 9.171567 8.916646 9.958538 36 H 1.080697 2.083071 4.441445 3.854102 4.912619 37 H 4.818399 3.473162 1.077488 2.232372 2.933204 38 H 6.181836 4.826066 2.704435 2.736151 2.159506 39 H 8.130723 6.855488 5.044605 4.638309 3.393116 40 H 6.938358 6.179778 5.902520 4.610572 3.394436 41 H 4.467634 3.772346 4.061478 2.659427 2.142639 42 H 2.684436 3.864661 6.049285 5.867759 7.063376 43 H 2.812351 3.524502 5.228728 5.429589 6.751365 26 27 28 29 30 26 C 0.000000 27 C 1.382391 0.000000 28 C 2.403204 1.397344 0.000000 29 C 2.786266 2.424345 1.398253 0.000000 30 C 2.413251 2.785046 2.402322 1.381177 0.000000 31 C 3.707820 2.444797 1.427995 2.446383 3.707480 32 H 12.423087 13.663123 13.858802 12.844050 11.521571 33 H 9.571987 10.922921 11.471106 10.772260 9.401630 34 H 8.950757 10.229788 10.608797 9.788657 8.446484 35 H 11.202280 12.231644 12.147848 11.015928 9.867849 36 H 6.233700 7.304592 7.294353 6.208139 4.911230 37 H 2.874149 4.204110 5.248969 5.290512 4.305037 38 H 1.080130 2.124170 3.375596 3.866302 3.399217 39 H 2.140952 1.079786 2.151417 3.401921 3.864814 40 H 3.866217 3.401685 2.151970 1.079971 2.140966 41 H 3.387734 3.864634 3.385246 2.139465 1.079664 42 H 8.254495 9.405268 9.522747 8.515995 7.231038 43 H 7.744526 8.999410 9.369970 8.573784 7.249013 31 32 33 34 35 31 C 0.000000 32 H 15.212915 0.000000 33 H 12.890730 4.154675 0.000000 34 H 11.994102 5.011864 3.572745 0.000000 35 H 13.357468 5.630693 7.021034 4.248217 0.000000 36 H 8.610828 6.655061 5.401049 4.512581 5.828651 37 H 6.578925 10.665150 7.288149 6.988105 10.098773 38 H 4.566952 12.440055 9.305864 8.859915 11.473413 39 H 2.665448 14.555735 11.643963 11.037918 13.195319 40 H 2.667044 13.170433 11.393955 10.305928 11.139236 41 H 4.582846 10.759897 8.962561 7.899304 9.008552 42 H 10.846109 4.578987 3.826435 4.526243 6.122709 43 H 10.746118 5.144238 2.779098 4.439154 7.173021 36 37 38 39 40 36 H 0.000000 37 H 5.516071 0.000000 38 H 6.583442 2.202408 0.000000 39 H 8.300954 4.644434 2.446233 0.000000 40 H 6.533556 6.311988 4.946220 4.292345 0.000000 41 H 4.107169 4.787236 4.288717 4.944416 2.472178 42 H 2.671068 7.018217 8.416408 10.330236 8.861282 43 H 3.371158 6.048147 7.688207 9.811284 9.112913 41 42 43 41 H 0.000000 42 H 6.503745 0.000000 43 H 6.747063 1.779624 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): 0.3355317 0.0584301 0.0556166 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 2822.0044410725 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 = 2821.9692532446 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= 0.001537 -0.000789 0.000189 Rot= 1.000000 0.000011 -0.000004 -0.000063 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3244. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 3373 2670. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3244. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2483 2405. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675777 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000025822 0.000021015 -0.000027783 2 9 -0.000021388 -0.000004627 -0.000015018 3 9 -0.000006891 -0.000034886 -0.000008145 4 8 0.000032558 0.000032690 -0.000028899 5 1 -0.000024302 -0.000006702 0.000026071 6 7 0.000042763 -0.000001158 -0.000007237 7 7 0.000048270 0.000017989 0.000013433 8 7 0.000017728 0.000014366 -0.000006065 9 7 -0.000022808 0.000021926 0.000028394 10 7 0.000063343 0.000004831 -0.000002498 11 6 -0.000074403 -0.000024336 0.000008755 12 6 -0.000027481 -0.000001418 0.000001899 13 6 0.000011253 0.000034666 -0.000012791 14 6 -0.000101521 -0.000102559 0.000062291 15 6 0.000014220 0.000094426 -0.000024641 16 6 -0.000006126 -0.000039413 -0.000018567 17 6 0.000024518 0.000046404 0.000034849 18 6 -0.000024252 -0.000039704 -0.000017985 19 6 -0.000019150 0.000022611 -0.000032274 20 6 0.000055340 -0.000043171 0.000075787 21 6 0.000045132 0.000013712 -0.000036085 22 6 0.000038628 -0.000054972 -0.000008097 23 6 0.000027100 -0.000024322 0.000019727 24 6 -0.000013227 0.000024914 -0.000017426 25 6 0.000006103 0.000003288 -0.000004656 26 6 -0.000014368 0.000005787 0.000012859 27 6 0.000012440 0.000000765 -0.000015050 28 6 0.000053999 0.000006218 -0.000004244 29 6 0.000010133 -0.000012693 0.000003979 30 6 0.000001664 0.000006441 0.000001826 31 6 -0.000112063 -0.000012772 0.000005518 32 1 0.000000408 -0.000000536 -0.000000707 33 1 -0.000000521 -0.000006389 -0.000004545 34 1 -0.000008338 0.000006466 -0.000010476 35 1 0.000003358 0.000013907 -0.000005424 36 1 -0.000006634 0.000012958 0.000003627 37 1 0.000003561 -0.000003218 -0.000001402 38 1 -0.000002966 -0.000005913 -0.000002320 39 1 0.000002545 -0.000004525 0.000005450 40 1 0.000004673 0.000005045 0.000003026 41 1 0.000001284 0.000000583 0.000001318 42 1 -0.000006184 0.000021548 0.000004479 43 1 -0.000002577 -0.000009240 -0.000000951 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112063 RMS 0.000029540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000100297 RMS 0.000016264 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 4 2 5 6 7 8 9 10 11 12 DE= -3.57D-07 DEPred=-4.62D-07 R= 7.73D-01 Trust test= 7.73D-01 RLast= 9.27D-03 DXMaxT set to 1.56D-01 ITU= 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00265 0.00453 0.00979 0.01205 0.01232 Eigenvalues --- 0.01374 0.01475 0.01607 0.01694 0.01835 Eigenvalues --- 0.01845 0.01887 0.02044 0.02086 0.02115 Eigenvalues --- 0.02125 0.02147 0.02181 0.02189 0.02192 Eigenvalues --- 0.02221 0.02225 0.02228 0.02251 0.02257 Eigenvalues --- 0.02259 0.02268 0.02295 0.02357 0.02380 Eigenvalues --- 0.02496 0.02530 0.02546 0.02861 0.03259 Eigenvalues --- 0.04108 0.05352 0.05527 0.06109 0.07472 Eigenvalues --- 0.08242 0.08422 0.09325 0.11922 0.12724 Eigenvalues --- 0.15833 0.15886 0.15995 0.16000 0.16000 Eigenvalues --- 0.16004 0.16007 0.16023 0.16067 0.16122 Eigenvalues --- 0.16131 0.17105 0.18566 0.22007 0.22063 Eigenvalues --- 0.22960 0.23046 0.23531 0.23656 0.23744 Eigenvalues --- 0.23774 0.24023 0.24760 0.24960 0.25022 Eigenvalues --- 0.25081 0.25103 0.25635 0.25870 0.26440 Eigenvalues --- 0.27443 0.28311 0.30093 0.33331 0.34819 Eigenvalues --- 0.34865 0.35048 0.35458 0.35589 0.35797 Eigenvalues --- 0.35877 0.35914 0.35947 0.36007 0.36067 Eigenvalues --- 0.36301 0.36353 0.36606 0.37078 0.37865 Eigenvalues --- 0.40435 0.41318 0.42182 0.42690 0.42958 Eigenvalues --- 0.43344 0.44268 0.45209 0.46128 0.46291 Eigenvalues --- 0.46943 0.47199 0.47328 0.47566 0.49047 Eigenvalues --- 0.49353 0.50360 0.52068 0.52472 0.53064 Eigenvalues --- 0.54169 0.54358 0.54978 0.56548 0.57041 Eigenvalues --- 0.60720 0.67366 1.28871 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 RFO step: Lambda=-7.83650231D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.86796 0.75430 -0.41999 -0.23392 0.03409 RFO-DIIS coefs: -0.00439 -0.00464 0.00659 Iteration 1 RMS(Cart)= 0.00149344 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33872 -0.00002 -0.00001 -0.00005 -0.00005 3.33867 R2 3.16839 0.00001 -0.00007 -0.00001 -0.00008 3.16832 R3 2.54950 0.00003 -0.00001 0.00006 0.00005 2.54955 R4 2.60355 -0.00003 -0.00001 0.00001 0.00000 2.60355 R5 1.82360 0.00002 -0.00006 0.00006 -0.00000 1.82360 R6 2.66061 -0.00003 0.00018 -0.00013 0.00005 2.66066 R7 2.56482 -0.00001 0.00003 -0.00001 0.00002 2.56484 R8 2.49037 -0.00000 0.00007 -0.00005 0.00002 2.49039 R9 2.55377 -0.00001 0.00004 -0.00004 -0.00000 2.55376 R10 2.48892 0.00001 -0.00001 0.00000 -0.00001 2.48891 R11 2.53967 0.00001 -0.00004 0.00003 -0.00001 2.53966 R12 2.71950 -0.00001 0.00006 -0.00005 0.00000 2.71950 R13 2.53342 0.00003 0.00002 0.00004 0.00006 2.53348 R14 2.51835 -0.00001 0.00005 -0.00008 -0.00003 2.51832 R15 2.19016 -0.00002 0.00002 -0.00002 -0.00000 2.19016 R16 2.03586 -0.00000 0.00001 -0.00001 0.00000 2.03587 R17 2.03321 0.00000 -0.00002 0.00003 0.00001 2.03322 R18 2.92187 0.00003 0.00009 0.00006 0.00015 2.92202 R19 2.04696 0.00002 0.00000 0.00003 0.00004 2.04700 R20 2.05586 0.00000 -0.00002 0.00002 0.00000 2.05587 R21 2.93872 0.00001 -0.00023 0.00014 -0.00010 2.93862 R22 2.78278 -0.00004 -0.00003 -0.00001 -0.00004 2.78274 R23 2.63448 0.00004 -0.00013 0.00013 -0.00000 2.63448 R24 2.62806 -0.00007 0.00000 -0.00004 -0.00004 2.62802 R25 2.61307 0.00001 0.00003 0.00000 0.00003 2.61311 R26 2.03955 -0.00000 0.00000 -0.00000 -0.00000 2.03955 R27 2.63015 -0.00002 0.00000 -0.00008 -0.00008 2.63007 R28 2.61770 0.00002 -0.00002 0.00007 0.00005 2.61776 R29 2.05251 0.00001 -0.00002 0.00004 0.00001 2.05253 R30 2.58160 0.00005 -0.00013 0.00015 0.00003 2.58162 R31 2.60114 -0.00000 -0.00007 0.00003 -0.00004 2.60110 R32 2.04222 0.00001 -0.00002 0.00003 0.00001 2.04223 R33 2.65319 0.00003 -0.00002 0.00009 0.00007 2.65326 R34 2.03616 0.00000 0.00000 0.00001 0.00001 2.03617 R35 2.77318 0.00000 0.00001 -0.00003 -0.00003 2.77316 R36 2.64012 0.00000 0.00000 -0.00001 -0.00001 2.64011 R37 2.64203 0.00000 -0.00002 0.00001 -0.00001 2.64202 R38 2.61234 -0.00001 0.00005 -0.00004 0.00001 2.61235 R39 2.04115 0.00000 -0.00003 0.00003 0.00000 2.04115 R40 2.64060 -0.00000 -0.00001 -0.00000 -0.00002 2.64058 R41 2.04050 0.00001 -0.00002 0.00002 0.00000 2.04050 R42 2.64232 -0.00000 0.00001 -0.00002 -0.00000 2.64231 R43 2.69852 0.00001 -0.00003 0.00005 0.00002 2.69854 R44 2.61005 -0.00000 0.00001 -0.00000 0.00001 2.61006 R45 2.04085 0.00001 -0.00002 0.00002 -0.00000 2.04085 R46 2.04027 0.00000 -0.00000 0.00001 0.00000 2.04027 A1 1.55277 -0.00000 0.00003 -0.00003 0.00000 1.55278 A2 1.90715 0.00000 -0.00011 0.00007 -0.00004 1.90710 A3 1.78889 -0.00001 0.00008 -0.00011 -0.00002 1.78886 A4 1.78513 -0.00002 0.00021 -0.00023 -0.00003 1.78510 A5 1.91588 0.00001 -0.00013 0.00016 0.00003 1.91591 A6 2.10724 0.00001 0.00005 -0.00006 -0.00000 2.10724 A7 2.25350 -0.00002 0.00006 -0.00013 -0.00006 2.25343 A8 1.95719 -0.00001 0.00007 -0.00008 -0.00001 1.95718 A9 2.01029 0.00002 -0.00019 0.00022 0.00003 2.01032 A10 2.15093 -0.00001 0.00006 -0.00009 -0.00003 2.15089 A11 2.12194 -0.00001 0.00012 -0.00012 -0.00000 2.12194 A12 1.92447 -0.00000 0.00003 -0.00004 -0.00001 1.92446 A13 2.21975 -0.00001 0.00005 -0.00005 -0.00000 2.21974 A14 2.13897 0.00001 -0.00008 0.00009 0.00001 2.13898 A15 1.92980 0.00001 0.00002 -0.00002 -0.00001 1.92980 A16 1.87870 0.00000 -0.00012 0.00014 0.00002 1.87872 A17 1.91742 -0.00001 0.00013 -0.00016 -0.00004 1.91738 A18 1.92816 -0.00001 -0.00003 0.00001 -0.00002 1.92814 A19 1.88834 -0.00001 0.00008 -0.00005 0.00004 1.88837 A20 1.92170 0.00001 -0.00008 0.00008 0.00000 1.92170 A21 1.83124 0.00003 -0.00002 0.00002 0.00000 1.83124 A22 1.95272 0.00001 0.00006 0.00003 0.00010 1.95282 A23 1.95635 0.00001 -0.00056 0.00051 -0.00005 1.95629 A24 1.91981 -0.00003 -0.00018 -0.00009 -0.00027 1.91954 A25 1.94878 -0.00004 0.00001 -0.00036 -0.00035 1.94843 A26 1.85670 0.00003 0.00066 -0.00012 0.00055 1.85725 A27 2.09256 0.00005 0.00005 -0.00001 0.00004 2.09260 A28 2.12573 -0.00007 -0.00003 -0.00000 -0.00003 2.12570 A29 2.06180 0.00002 -0.00004 0.00002 -0.00002 2.06178 A30 2.06497 -0.00002 0.00010 -0.00008 0.00002 2.06499 A31 2.13975 0.00002 -0.00017 0.00014 -0.00003 2.13972 A32 2.07692 -0.00000 0.00008 -0.00005 0.00002 2.07695 A33 2.06158 -0.00000 -0.00003 0.00002 -0.00001 2.06156 A34 2.08888 -0.00002 0.00012 -0.00010 0.00002 2.08890 A35 2.13184 0.00002 -0.00010 0.00010 0.00000 2.13185 A36 2.08789 -0.00001 -0.00005 0.00005 -0.00000 2.08789 A37 2.05437 0.00001 -0.00001 0.00003 0.00001 2.05438 A38 2.14010 -0.00001 0.00007 -0.00007 -0.00000 2.14010 A39 2.05197 -0.00000 0.00011 -0.00011 -0.00001 2.05196 A40 2.03352 -0.00003 -0.00001 -0.00001 -0.00002 2.03350 A41 2.08518 0.00004 0.00006 -0.00005 0.00001 2.08519 A42 2.16358 -0.00001 -0.00005 0.00006 0.00001 2.16359 A43 2.22622 -0.00002 -0.00020 0.00018 -0.00002 2.22621 A44 2.04263 0.00001 0.00013 -0.00005 0.00008 2.04271 A45 2.01430 0.00000 0.00007 -0.00013 -0.00006 2.01424 A46 1.96824 0.00002 -0.00007 0.00008 0.00001 1.96826 A47 2.19331 -0.00000 -0.00005 0.00012 0.00008 2.19339 A48 2.12027 -0.00001 0.00012 -0.00019 -0.00008 2.12020 A49 1.95341 -0.00001 0.00005 -0.00002 0.00002 1.95344 A50 2.10053 -0.00000 -0.00004 -0.00000 -0.00004 2.10049 A51 2.22921 0.00001 -0.00001 0.00002 0.00002 2.22923 A52 1.99312 0.00000 -0.00008 0.00005 -0.00003 1.99309 A53 2.10175 -0.00000 0.00002 -0.00003 -0.00001 2.10174 A54 2.18826 -0.00000 0.00006 -0.00002 0.00004 2.18831 A55 2.12074 -0.00001 0.00004 -0.00005 -0.00001 2.12073 A56 2.07867 0.00001 -0.00003 0.00004 0.00000 2.07867 A57 2.08377 -0.00000 -0.00001 0.00001 0.00001 2.08378 A58 2.10317 0.00000 0.00000 -0.00001 -0.00001 2.10316 A59 2.10818 -0.00000 0.00002 -0.00001 0.00001 2.10819 A60 2.07182 -0.00000 -0.00002 0.00002 -0.00001 2.07182 A61 2.08847 0.00000 -0.00001 0.00001 -0.00000 2.08847 A62 2.09984 -0.00000 -0.00000 -0.00001 -0.00001 2.09983 A63 2.09488 -0.00000 0.00001 -0.00000 0.00001 2.09488 A64 2.09911 0.00000 0.00001 -0.00000 0.00001 2.09912 A65 2.09147 -0.00000 -0.00001 0.00001 0.00000 2.09147 A66 2.09261 0.00000 0.00000 -0.00001 -0.00001 2.09259 A67 2.08758 0.00000 -0.00001 0.00001 -0.00001 2.08757 A68 2.09419 -0.00000 0.00002 -0.00001 0.00001 2.09419 A69 2.10142 -0.00000 -0.00000 0.00000 0.00000 2.10142 A70 2.10427 -0.00000 0.00002 -0.00002 -0.00000 2.10427 A71 2.07956 0.00000 -0.00000 0.00002 0.00002 2.07958 A72 2.09935 0.00000 -0.00002 0.00000 -0.00002 2.09933 A73 3.14183 0.00001 -0.00003 0.00012 0.00009 3.14193 A74 3.13971 0.00010 0.00084 0.00101 0.00185 3.14156 D1 -0.00557 -0.00001 0.00022 -0.00053 -0.00031 -0.00587 D2 3.08045 -0.00001 0.00033 -0.00035 -0.00001 3.08043 D3 0.00175 0.00001 -0.00028 0.00058 0.00030 0.00206 D4 3.13660 0.00001 -0.00007 0.00022 0.00015 3.13675 D5 -2.84602 -0.00002 0.00073 -0.00077 -0.00004 -2.84606 D6 -0.76494 -0.00004 0.00054 -0.00085 -0.00031 -0.76525 D7 1.31911 0.00001 0.00105 -0.00063 0.00042 1.31953 D8 0.00272 0.00003 0.00024 0.00009 0.00033 0.00305 D9 3.13672 -0.00000 0.00000 -0.00004 -0.00004 3.13668 D10 -0.01096 -0.00002 -0.00008 -0.00013 -0.00021 -0.01117 D11 3.13347 -0.00001 -0.00003 -0.00005 -0.00008 3.13338 D12 -0.01292 0.00002 0.00022 -0.00007 0.00015 -0.01277 D13 -3.04236 0.00002 0.00035 0.00011 0.00046 -3.04190 D14 0.00631 -0.00003 -0.00029 -0.00001 -0.00030 0.00601 D15 -3.12782 0.00000 -0.00005 0.00012 0.00006 -3.12776 D16 0.01581 0.00000 -0.00009 0.00014 0.00004 0.01585 D17 -3.12846 -0.00001 -0.00014 0.00006 -0.00008 -3.12854 D18 3.03309 -0.00000 -0.00024 -0.00006 -0.00030 3.03279 D19 -0.11117 -0.00001 -0.00028 -0.00014 -0.00042 -0.11160 D20 1.76046 -0.00000 -0.00031 0.00013 -0.00018 1.76028 D21 -0.34716 0.00000 -0.00021 0.00004 -0.00017 -0.34733 D22 -2.43969 -0.00000 -0.00012 -0.00005 -0.00017 -2.43986 D23 -1.24497 0.00000 -0.00014 0.00034 0.00019 -1.24478 D24 2.93060 0.00001 -0.00004 0.00025 0.00021 2.93081 D25 0.83806 -0.00000 0.00005 0.00016 0.00021 0.83827 D26 0.00796 0.00001 -0.00009 0.00032 0.00023 0.00819 D27 -3.08068 0.00000 -0.00019 0.00014 -0.00006 -3.08074 D28 -0.00671 0.00000 -0.00013 0.00013 0.00001 -0.00670 D29 -3.13845 -0.00000 -0.00009 -0.00006 -0.00015 -3.13860 D30 1.21197 -0.00000 -0.00013 -0.00018 -0.00031 1.21165 D31 -0.89104 -0.00001 -0.00011 -0.00018 -0.00029 -0.89133 D32 -2.94821 -0.00000 -0.00082 0.00024 -0.00058 -2.94878 D33 -2.99331 0.00001 -0.00029 -0.00002 -0.00030 -2.99362 D34 1.18687 -0.00001 -0.00026 -0.00002 -0.00028 1.18659 D35 -0.87030 0.00001 -0.00098 0.00041 -0.00057 -0.87087 D36 -0.88854 0.00000 -0.00035 0.00006 -0.00029 -0.88883 D37 -2.99155 -0.00001 -0.00033 0.00006 -0.00026 -2.99181 D38 1.23447 0.00000 -0.00104 0.00049 -0.00055 1.23392 D39 -0.06889 0.00000 -0.00042 0.00007 -0.00036 -0.06925 D40 -3.12444 0.00001 -0.00016 -0.00008 -0.00023 -3.12467 D41 1.95914 0.00002 -0.00052 0.00005 -0.00046 1.95868 D42 -1.09641 0.00003 -0.00025 -0.00009 -0.00034 -1.09675 D43 -2.21070 -0.00003 -0.00021 -0.00050 -0.00071 -2.21141 D44 1.01694 -0.00002 0.00006 -0.00064 -0.00059 1.01635 D45 0.10515 -0.00001 0.00049 0.00013 0.00062 0.10577 D46 -3.02717 -0.00001 0.00028 0.00002 0.00030 -3.02687 D47 -1.94383 -0.00002 0.00088 0.00001 0.00089 -1.94295 D48 1.20703 -0.00002 0.00067 -0.00010 0.00057 1.20760 D49 2.24468 0.00003 0.00067 0.00040 0.00107 2.24575 D50 -0.88765 0.00003 0.00047 0.00029 0.00076 -0.88689 D51 -3.08723 0.00000 0.00005 -0.00003 0.00002 -3.08721 D52 -0.00585 0.00001 0.00022 -0.00002 0.00020 -0.00565 D53 -0.02857 -0.00000 -0.00020 0.00010 -0.00010 -0.02867 D54 3.05282 -0.00000 -0.00003 0.00011 0.00008 3.05290 D55 0.03977 0.00000 0.00009 -0.00014 -0.00005 0.03972 D56 3.13531 -0.00001 0.00013 -0.00022 -0.00009 3.13522 D57 -3.01724 0.00000 0.00035 -0.00028 0.00007 -3.01717 D58 0.07831 -0.00000 0.00039 -0.00036 0.00003 0.07834 D59 3.13571 0.00000 0.00013 -0.00020 -0.00007 3.13564 D60 -0.05138 0.00000 -0.00004 0.00018 0.00015 -0.05123 D61 0.05211 0.00000 -0.00003 -0.00021 -0.00024 0.05187 D62 -3.13497 0.00000 -0.00019 0.00017 -0.00002 -3.13500 D63 -3.10124 -0.00000 -0.00006 0.00015 0.00010 -3.10114 D64 0.08278 -0.00000 -0.00007 -0.00004 -0.00012 0.08266 D65 0.08654 -0.00000 0.00011 -0.00024 -0.00012 0.08641 D66 -3.01263 -0.00001 0.00009 -0.00043 -0.00034 -3.01297 D67 -0.03794 -0.00000 0.00005 -0.00001 0.00004 -0.03790 D68 3.05905 0.00000 0.00007 0.00020 0.00027 3.05932 D69 3.05012 -0.00000 -0.00027 0.00022 -0.00005 3.05007 D70 -0.04414 0.00001 -0.00031 0.00031 -0.00000 -0.04414 D71 0.08576 -0.00001 -0.00098 0.00013 -0.00085 0.08491 D72 -3.11593 0.00000 -0.00087 0.00034 -0.00053 -3.11646 D73 -3.06497 -0.00001 -0.00078 0.00024 -0.00054 -3.06551 D74 0.01653 0.00000 -0.00067 0.00045 -0.00022 0.01631 D75 0.00239 -0.00001 0.00030 -0.00055 -0.00025 0.00215 D76 3.13356 -0.00001 0.00026 -0.00034 -0.00008 3.13348 D77 -3.13184 -0.00000 0.00007 -0.00015 -0.00008 -3.13192 D78 -0.00066 0.00000 0.00002 0.00006 0.00008 -0.00058 D79 -3.07535 -0.00001 -0.00076 -0.00030 -0.00106 -3.07642 D80 0.06691 -0.00001 -0.00078 -0.00028 -0.00106 0.06586 D81 0.07726 -0.00001 -0.00072 -0.00052 -0.00124 0.07603 D82 -3.06366 -0.00001 -0.00073 -0.00050 -0.00123 -3.06489 D83 -3.13855 -0.00000 -0.00002 -0.00001 -0.00003 -3.13858 D84 0.00855 -0.00000 -0.00008 -0.00003 -0.00011 0.00844 D85 0.00236 -0.00000 -0.00000 -0.00003 -0.00003 0.00233 D86 -3.13371 -0.00000 -0.00006 -0.00006 -0.00012 -3.13383 D87 3.13873 0.00000 0.00001 0.00001 0.00003 3.13875 D88 -0.00133 0.00000 0.00002 -0.00001 0.00001 -0.00132 D89 -0.00221 0.00000 -0.00001 0.00004 0.00003 -0.00218 D90 3.14093 0.00000 0.00000 0.00001 0.00002 3.14094 D91 -0.00079 0.00000 0.00001 0.00002 0.00003 -0.00075 D92 -3.14077 -0.00000 -0.00002 -0.00001 -0.00002 -3.14079 D93 3.13540 0.00000 0.00007 0.00005 0.00012 3.13552 D94 -0.00458 0.00000 0.00004 0.00002 0.00006 -0.00452 D95 -0.00097 -0.00000 -0.00002 -0.00002 -0.00004 -0.00101 D96 3.14108 -0.00001 -0.00003 -0.00006 -0.00009 3.14099 D97 3.13902 -0.00000 0.00001 0.00001 0.00002 3.13904 D98 -0.00212 -0.00000 -0.00001 -0.00003 -0.00004 -0.00215 D99 0.00113 0.00000 0.00001 0.00003 0.00004 0.00116 D100 -3.14127 0.00000 0.00002 -0.00000 0.00002 -3.14125 D101 -3.14093 0.00001 0.00003 0.00006 0.00009 -3.14083 D102 -0.00014 0.00000 0.00004 0.00004 0.00008 -0.00006 D103 0.00048 -0.00000 0.00000 -0.00003 -0.00003 0.00044 D104 3.14051 -0.00000 -0.00001 -0.00001 -0.00002 3.14049 D105 -3.14031 0.00000 -0.00001 -0.00001 -0.00002 -3.14033 D106 -0.00027 0.00000 -0.00002 0.00002 0.00000 -0.00027 Item Value Threshold Converged? Maximum Force 0.000100 0.000002 NO RMS Force 0.000016 0.000001 NO Maximum Displacement 0.006414 0.000006 NO RMS Displacement 0.001493 0.000004 NO Predicted change in Energy=-2.975947D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.227523 5.344823 7.760607 2 9 0 -0.191359 7.369500 1.406035 3 9 0 2.989767 10.101070 4.850991 4 8 0 2.749833 5.900046 5.089276 5 1 0 1.806850 5.709724 5.013124 6 7 0 4.880722 6.219496 1.537789 7 7 0 4.825339 8.228414 2.567009 8 7 0 4.702358 7.227720 3.466871 9 7 0 1.898209 7.717999 8.766604 10 7 0 -0.124987 9.166684 15.929065 11 6 0 4.933240 7.571488 1.430570 12 6 0 4.725908 6.042127 2.834445 13 6 0 4.434259 7.512752 4.851748 14 6 0 2.937512 7.293000 5.171757 15 6 0 2.056450 8.058516 4.144189 16 6 0 1.276607 7.348600 3.232381 17 6 0 0.556489 8.060809 2.290938 18 6 0 0.541575 9.452300 2.267330 19 6 0 1.346494 10.160757 3.144330 20 6 0 2.094831 9.444371 4.034899 21 6 0 2.582817 7.821842 6.499522 22 6 0 2.226873 7.105965 7.619975 23 6 0 1.791574 5.503621 9.371731 24 6 0 1.658302 6.849575 9.748547 25 6 0 1.278639 7.324416 11.084178 26 6 0 1.096970 6.439064 12.149543 27 6 0 0.735763 6.908835 13.398490 28 6 0 0.552318 8.280061 13.595042 29 6 0 0.733790 9.174444 12.535676 30 6 0 1.094507 8.694705 11.291729 31 6 0 0.178463 8.769275 14.883492 32 1 0 5.061183 8.084883 0.492110 33 1 0 4.630876 5.105806 3.355889 34 1 0 1.257075 6.269982 3.199893 35 1 0 -0.141866 9.938377 1.577141 36 1 0 2.591936 8.895880 6.619029 37 1 0 1.641648 4.629652 9.983855 38 1 0 1.240241 5.376804 12.016284 39 1 0 0.596889 6.221875 14.219915 40 1 0 0.591111 10.233360 12.692763 41 1 0 1.236508 9.375475 10.465858 42 1 0 4.713560 8.543199 5.034894 43 1 0 5.018206 6.848712 5.485486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094427 0.000000 3 F 5.627501 5.426672 0.000000 4 O 2.777966 4.937222 4.214612 0.000000 5 H 2.803352 4.445086 4.550770 0.965007 0.000000 6 N 6.821142 5.202488 5.442392 4.154009 4.667602 7 N 6.483611 5.220427 3.477462 4.011341 4.630179 8 N 5.301536 5.311837 3.620068 2.864834 3.616515 9 N 2.598546 7.659355 4.711958 4.189625 4.257949 10 N 9.320120 14.633957 11.545497 11.680606 11.612078 11 C 7.235214 5.128637 4.677088 4.576802 5.106386 12 C 5.567336 5.289782 4.853418 3.001553 3.657600 13 C 4.246300 5.769732 2.964110 2.344042 3.190648 14 C 3.316870 4.896565 2.826814 1.407959 1.952006 15 C 4.524586 3.608999 2.354289 2.456209 2.516779 16 C 5.042241 2.343268 3.623660 2.777905 2.477523 17 C 6.331367 1.349162 4.078895 4.160570 3.808057 18 C 7.063277 2.370038 3.617991 5.045621 4.811152 19 C 6.729000 3.630121 2.369937 4.889359 4.849331 20 C 5.541192 4.054958 1.377741 3.755393 3.871363 21 C 2.802177 5.817583 2.842207 2.389559 2.696766 22 C 1.766748 6.673107 4.149691 2.851695 2.986902 23 C 1.676600 8.418185 6.558148 4.406227 4.363504 24 C 2.557381 8.560904 6.027526 4.878715 4.872942 25 C 3.983126 9.789249 7.034941 6.334990 6.304280 26 C 4.662432 10.860409 8.382234 7.271168 7.208630 27 C 6.037980 12.037057 9.398438 8.609133 8.538118 28 C 6.742594 12.245574 9.258275 9.101737 9.045983 29 C 6.300676 11.312941 8.062410 8.380632 8.351319 30 C 4.997425 10.056668 6.859518 7.001475 6.988450 31 C 8.164619 13.554999 10.503723 10.524785 10.461198 32 H 8.268531 5.379241 5.230259 5.590150 6.055711 33 H 5.023423 5.672759 5.466372 2.678389 3.329605 34 H 4.753714 2.554374 4.517254 2.436174 1.975841 35 H 8.059156 2.575045 4.533397 6.083184 5.786621 36 H 3.747800 6.103431 2.176399 3.367506 3.653338 37 H 2.407810 9.189432 7.622344 5.176763 5.089402 38 H 4.368813 10.890257 8.759050 7.108874 7.033927 39 H 6.719438 12.889294 10.418769 9.386550 9.300070 40 H 7.134549 11.670654 8.201490 9.013917 8.995452 41 H 4.954457 9.388458 5.926815 6.578480 6.595099 42 H 4.882571 6.213245 2.330717 3.293242 4.059313 43 H 3.902021 6.637221 3.885226 2.490475 3.439946 6 7 8 9 10 6 N 0.000000 7 N 2.257900 0.000000 8 N 2.183961 1.351393 0.000000 9 N 7.962201 6.874852 6.015878 0.000000 10 N 15.519403 14.280429 13.504412 7.582405 0.000000 11 C 1.357253 1.317076 2.077981 7.940420 15.438157 12 C 1.317856 2.204827 1.343930 6.781956 14.309547 13 C 3.585270 2.425933 1.439099 4.669022 12.092526 14 C 4.258426 3.350165 2.454705 3.766125 11.340603 15 C 4.260496 3.191099 2.854788 4.637641 12.036196 16 C 4.139584 3.716220 3.435894 5.581260 12.902546 17 C 4.759901 4.281050 4.389201 6.622082 13.699850 18 C 5.459986 4.465237 4.868241 6.862129 13.680968 19 C 5.532203 4.021145 4.468619 6.154789 12.907475 20 C 4.939287 3.330004 3.469206 5.040640 12.102723 21 C 5.697954 4.545203 3.747320 2.370470 9.902378 22 C 6.694903 5.791751 4.836437 1.340658 8.877995 23 C 8.451388 7.932999 6.805333 2.298047 7.751766 24 C 8.842937 7.969054 6.990617 1.332639 6.837245 25 C 10.263011 9.270301 8.351921 2.431034 5.370014 26 C 11.268288 10.436833 9.434490 3.704314 4.818493 27 C 12.583008 11.652764 10.699188 4.843594 3.498941 28 C 12.975298 11.827041 10.995913 5.043923 2.586988 29 C 12.119500 10.817119 10.088731 4.205117 3.500379 30 C 10.751810 9.500383 8.740540 2.824208 4.818176 31 C 14.377775 13.175043 12.376642 6.440422 1.158982 32 H 2.146084 2.093186 3.116518 8.866016 16.320730 33 H 2.146676 3.226581 2.126016 6.600519 14.042568 34 H 3.986973 4.119285 3.585877 5.787579 13.127559 35 H 6.249641 5.345741 5.863893 7.796176 14.372666 36 H 6.182278 4.674662 4.144000 2.545729 9.702154 37 H 9.184510 8.837227 7.654344 3.329476 7.684477 38 H 11.124841 10.501114 9.407689 4.058884 5.615773 39 H 13.386095 12.557715 11.553984 5.802622 3.480546 40 H 12.607351 11.157033 10.538183 4.842548 3.481989 41 H 10.146473 8.751416 8.100049 2.464253 5.634172 42 H 4.202057 2.490390 2.046780 4.746874 11.936634 43 H 3.999890 3.233927 2.078031 4.610398 11.869869 11 12 13 14 15 11 C 0.000000 12 C 2.086337 0.000000 13 C 3.457874 2.513426 0.000000 14 C 4.249349 3.197823 1.546269 0.000000 15 C 3.984576 3.592668 2.540173 1.555051 0.000000 16 C 4.082544 3.709838 3.552473 2.553992 1.394105 17 C 4.487273 4.664176 4.679233 3.815484 2.384204 18 C 4.850190 5.427665 5.059057 4.340368 2.785692 19 C 4.744052 5.336626 4.411519 3.855623 2.433756 20 C 4.283315 4.465302 3.141866 2.575064 1.390687 21 C 5.592982 4.603587 2.497706 1.472563 2.425009 22 C 6.771253 5.502565 3.563861 2.556122 3.607976 23 C 8.786819 7.185848 5.608087 4.706892 5.824504 24 C 8.968563 7.607035 5.667838 4.772841 5.747077 25 C 10.325179 9.032498 6.988319 6.140812 7.021919 26 C 11.440968 10.004889 8.096179 7.266795 8.223681 27 C 12.699963 11.325700 9.332223 8.524929 9.418496 28 C 12.948705 11.756600 9.597053 8.809948 9.572362 29 C 11.980327 10.948164 8.688926 7.913503 8.568067 30 C 10.641427 9.578564 7.350123 6.543356 7.239986 31 C 14.318650 13.164199 10.969346 10.203408 10.925413 32 H 1.077334 3.125987 4.441487 5.199629 4.729354 33 H 3.142907 1.075933 2.840711 3.308878 3.995946 34 H 4.282360 3.495464 3.790462 2.785441 2.174753 35 H 5.601816 6.360566 6.127612 5.422348 3.867325 36 H 5.844299 5.198155 2.903529 2.187062 2.666975 37 H 9.625365 7.913393 6.515325 5.650572 6.784605 38 H 11.424195 9.843713 8.129858 7.307536 8.356294 39 H 13.571763 12.112391 10.205602 9.407177 10.345232 40 H 12.360285 11.482569 9.146201 8.409330 8.941771 41 H 9.927569 9.029152 6.724104 5.937813 6.509238 42 H 3.739470 3.331290 1.083224 2.176252 2.844030 43 H 4.119705 2.786401 1.087918 2.150605 3.469107 16 17 18 19 20 16 C 0.000000 17 C 1.382797 0.000000 18 C 2.428405 1.391772 0.000000 19 C 2.814403 2.400452 1.385256 0.000000 20 C 2.388678 2.705946 2.353076 1.366137 0.000000 21 C 3.550261 4.677102 4.973581 4.272743 2.990836 22 C 4.495871 5.665734 6.082461 5.489829 4.282330 23 C 6.431233 7.629041 8.223569 7.788937 6.641029 24 C 6.546384 7.635248 7.999367 7.394379 6.290413 25 C 7.851835 8.853522 9.099889 8.431526 7.406263 26 C 8.965228 10.005712 10.346313 9.747160 8.710629 27 C 10.189979 11.168567 11.419704 10.774776 9.795553 28 C 10.429620 11.306231 11.388210 10.648245 9.753528 29 C 9.496297 10.306613 10.273903 9.462854 8.613275 30 C 8.173020 9.039111 9.073008 8.282085 7.363711 31 C 11.788666 12.618132 12.639855 11.878908 11.037219 32 H 4.730138 4.850632 5.044610 5.014222 4.816513 33 H 4.036892 5.144589 6.066247 6.031952 5.071067 34 H 1.079284 2.126989 3.392457 3.892199 3.387597 35 H 3.385090 2.126610 1.086150 2.172729 3.359677 36 H 3.948866 4.855178 4.842609 3.901868 2.688063 37 H 7.287546 8.493019 9.165852 8.801098 7.666614 38 H 9.002569 10.112059 10.589613 10.080132 8.998774 39 H 11.066048 12.069954 12.381559 11.779019 10.787162 40 H 9.914160 10.626341 10.454767 9.578541 8.822827 41 H 7.512192 8.307833 8.228287 7.364343 6.488351 42 H 4.060636 5.004321 5.088353 4.186628 2.944459 43 H 4.396126 5.619718 6.097165 5.471025 4.169864 21 22 23 24 25 21 C 0.000000 22 C 1.376441 0.000000 23 C 3.774891 2.413637 0.000000 24 C 3.515138 2.218069 1.404046 0.000000 25 C 4.792430 3.598274 2.551642 1.467491 0.000000 26 C 6.003545 4.715764 3.012270 2.499679 1.397088 27 C 7.200066 5.971056 4.393649 3.765192 2.413185 28 C 7.394545 6.315383 5.203915 4.250296 2.783027 29 C 6.456283 5.538233 4.960282 3.745373 2.413774 30 C 5.093349 4.157900 3.788841 2.470583 1.398096 31 C 8.773226 7.727954 6.606522 5.678277 4.211032 32 H 6.503882 7.732920 9.808207 9.939175 11.272881 33 H 4.631827 5.287938 6.664101 7.262438 8.711267 34 H 3.879873 4.601793 6.242162 6.586485 7.954511 35 H 6.011110 7.081619 9.173924 8.919259 9.961646 36 H 1.080704 2.083017 4.441325 3.853949 4.912414 37 H 4.818345 3.473117 1.077494 2.232421 2.933299 38 H 6.181859 4.826072 2.704387 2.736140 2.159511 39 H 8.130699 6.855485 5.044606 4.638290 3.393114 40 H 6.938194 6.179765 5.902609 4.610564 3.394435 41 H 4.467454 3.772340 4.061585 2.659439 2.142648 42 H 2.684317 3.864181 6.048570 5.866983 7.062433 43 H 2.811827 3.523316 5.227172 5.427951 6.749520 26 27 28 29 30 26 C 0.000000 27 C 1.382398 0.000000 28 C 2.403203 1.397335 0.000000 29 C 2.786270 2.424342 1.398252 0.000000 30 C 2.413248 2.785044 2.402321 1.381184 0.000000 31 C 3.707831 2.444800 1.428006 2.446383 3.707487 32 H 12.422538 13.662613 13.858383 12.843712 11.521205 33 H 9.570497 10.921385 11.469559 10.770774 9.400194 34 H 8.952679 10.231876 10.611137 9.791147 8.448877 35 H 11.205159 12.234895 12.151619 11.019975 9.871604 36 H 6.233575 7.304439 7.294110 6.207819 4.910896 37 H 2.874170 4.204169 5.249076 5.290664 4.305177 38 H 1.080131 2.124174 3.375592 3.866307 3.399218 39 H 2.140955 1.079786 2.151414 3.401920 3.864813 40 H 3.866220 3.401682 2.151973 1.079971 2.140972 41 H 3.387739 3.864633 3.385239 2.139459 1.079665 42 H 8.253808 9.404454 9.521623 8.514621 7.229695 43 H 7.742969 8.997698 9.367915 8.571489 7.246762 31 32 33 34 35 31 C 0.000000 32 H 15.212535 0.000000 33 H 12.889166 4.154671 0.000000 34 H 11.996515 5.009709 3.572418 0.000000 35 H 13.361452 5.628894 7.021164 4.248233 0.000000 36 H 8.610589 6.655376 5.400927 4.513056 5.829331 37 H 6.579045 10.664195 7.286435 6.990044 10.101302 38 H 4.566959 12.439448 9.304422 8.861534 11.475795 39 H 2.665457 14.555182 11.642410 11.039884 13.198404 40 H 2.667043 13.170171 11.392484 10.308562 11.143667 41 H 4.582841 10.759619 8.961220 7.901820 9.012550 42 H 10.844957 4.579059 3.826430 4.525708 6.121906 43 H 10.744031 5.144294 2.779015 4.439027 7.172693 36 37 38 39 40 36 H 0.000000 37 H 5.515958 0.000000 38 H 6.583414 2.202301 0.000000 39 H 8.300842 4.644449 2.446230 0.000000 40 H 6.533177 6.312159 4.946224 4.292346 0.000000 41 H 4.106737 4.787411 4.288730 4.944416 2.472166 42 H 2.671171 7.017457 8.416044 10.329576 8.859694 43 H 3.370846 6.046543 7.687057 9.809751 9.110425 41 42 43 41 H 0.000000 42 H 6.502149 0.000000 43 H 6.744618 1.779643 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): 0.3356178 0.0584224 0.0556107 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 2821.9987687572 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 = 2821.9635799933 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= -0.000074 -0.000032 -0.000065 Rot= 1.000000 -0.000000 -0.000005 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 994. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 1700 192. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 994. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2459 1713. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675801 A.U. after 8 cycles NFock= 8 Conv=0.82D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 0.000006866 0.000014909 -0.000035900 2 9 -0.000017546 0.000003225 -0.000002456 3 9 -0.000007750 -0.000017852 -0.000000417 4 8 0.000028060 0.000051665 -0.000031969 5 1 -0.000027575 -0.000006937 0.000024621 6 7 0.000004560 0.000008310 0.000003005 7 7 0.000011153 0.000009066 0.000006102 8 7 0.000011034 0.000020248 0.000018422 9 7 -0.000015151 0.000011701 0.000025203 10 7 -0.000002595 -0.000004651 -0.000017181 11 6 -0.000018538 -0.000026858 -0.000002593 12 6 -0.000007775 -0.000007223 -0.000014347 13 6 0.000025924 0.000024131 -0.000014509 14 6 -0.000053680 -0.000108197 0.000047725 15 6 -0.000011742 0.000084196 -0.000030053 16 6 -0.000010348 -0.000040597 -0.000006683 17 6 0.000032634 0.000018200 0.000030666 18 6 -0.000020076 -0.000011942 -0.000018212 19 6 -0.000017443 0.000011200 -0.000030783 20 6 0.000042408 -0.000037365 0.000058285 21 6 0.000024625 0.000022293 -0.000023575 22 6 0.000010159 -0.000031978 -0.000013860 23 6 -0.000004150 -0.000021288 0.000037356 24 6 0.000004359 0.000015860 -0.000027461 25 6 0.000004660 -0.000004995 -0.000001607 26 6 -0.000010446 0.000007699 0.000023786 27 6 0.000007957 -0.000009364 -0.000022780 28 6 -0.000006095 0.000005280 -0.000008200 29 6 0.000004908 -0.000017020 -0.000005055 30 6 0.000004254 0.000018046 0.000010630 31 6 0.000018368 0.000003708 0.000028699 32 1 -0.000001700 0.000000488 -0.000000232 33 1 -0.000001227 -0.000003391 -0.000005784 34 1 -0.000004211 0.000004130 -0.000009671 35 1 0.000005411 0.000013134 -0.000000997 36 1 0.000000223 0.000006265 0.000000090 37 1 0.000003064 0.000000842 -0.000002266 38 1 -0.000002414 -0.000002929 -0.000000877 39 1 0.000000411 -0.000003778 0.000004787 40 1 0.000002495 0.000004888 0.000002732 41 1 0.000002491 -0.000001648 0.000001595 42 1 -0.000011033 0.000007951 0.000002419 43 1 -0.000004533 -0.000009423 0.000001346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108197 RMS 0.000021886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048034 RMS 0.000010610 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 4 2 5 6 7 8 9 10 11 12 13 DE= -2.45D-07 DEPred=-2.98D-07 R= 8.22D-01 Trust test= 8.22D-01 RLast= 4.35D-03 DXMaxT set to 1.56D-01 ITU= 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00272 0.00474 0.00944 0.01207 0.01231 Eigenvalues --- 0.01294 0.01497 0.01614 0.01714 0.01836 Eigenvalues --- 0.01847 0.01887 0.02041 0.02090 0.02118 Eigenvalues --- 0.02126 0.02157 0.02182 0.02191 0.02203 Eigenvalues --- 0.02222 0.02225 0.02243 0.02257 0.02258 Eigenvalues --- 0.02259 0.02293 0.02338 0.02358 0.02436 Eigenvalues --- 0.02517 0.02539 0.02566 0.03077 0.03449 Eigenvalues --- 0.05167 0.05504 0.05572 0.06665 0.07314 Eigenvalues --- 0.07914 0.08360 0.09294 0.11971 0.12735 Eigenvalues --- 0.15833 0.15844 0.16000 0.16000 0.16002 Eigenvalues --- 0.16005 0.16017 0.16023 0.16065 0.16112 Eigenvalues --- 0.16154 0.16748 0.18802 0.21969 0.22049 Eigenvalues --- 0.22970 0.23029 0.23511 0.23677 0.23757 Eigenvalues --- 0.23833 0.24082 0.24752 0.24960 0.25033 Eigenvalues --- 0.25035 0.25094 0.25634 0.25869 0.26443 Eigenvalues --- 0.27568 0.28315 0.30620 0.33381 0.34853 Eigenvalues --- 0.35028 0.35132 0.35462 0.35561 0.35798 Eigenvalues --- 0.35878 0.35924 0.35949 0.36015 0.36108 Eigenvalues --- 0.36307 0.36362 0.36676 0.37199 0.37713 Eigenvalues --- 0.40480 0.41295 0.42191 0.42636 0.42952 Eigenvalues --- 0.43436 0.44491 0.45136 0.46131 0.46361 Eigenvalues --- 0.46935 0.47224 0.47321 0.47554 0.49336 Eigenvalues --- 0.49424 0.50477 0.52015 0.52407 0.52493 Eigenvalues --- 0.54116 0.54198 0.54977 0.56124 0.57110 Eigenvalues --- 0.60882 0.68183 1.28864 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-2.67262637D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.36659 -0.10362 -0.06399 -0.18197 -0.07972 RFO-DIIS coefs: 0.03756 0.00685 0.01029 0.00801 Iteration 1 RMS(Cart)= 0.00147229 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33867 -0.00001 -0.00013 0.00003 -0.00010 3.33857 R2 3.16832 0.00003 -0.00016 0.00014 -0.00002 3.16829 R3 2.54955 0.00001 0.00010 -0.00003 0.00006 2.54961 R4 2.60355 -0.00001 -0.00000 -0.00003 -0.00003 2.60353 R5 1.82360 0.00002 -0.00002 0.00005 0.00002 1.82362 R6 2.66066 -0.00004 -0.00000 -0.00003 -0.00004 2.66062 R7 2.56484 -0.00001 0.00002 -0.00002 -0.00001 2.56483 R8 2.49039 -0.00001 0.00011 -0.00009 0.00002 2.49041 R9 2.55376 -0.00000 0.00003 -0.00003 0.00001 2.55377 R10 2.48891 0.00001 -0.00000 0.00001 0.00001 2.48892 R11 2.53966 0.00002 -0.00007 0.00007 -0.00000 2.53966 R12 2.71950 -0.00001 0.00006 -0.00006 -0.00000 2.71950 R13 2.53348 0.00002 0.00007 -0.00000 0.00007 2.53354 R14 2.51832 -0.00001 -0.00001 -0.00001 -0.00002 2.51830 R15 2.19016 -0.00002 0.00000 -0.00001 -0.00001 2.19015 R16 2.03587 -0.00000 0.00002 -0.00002 0.00000 2.03587 R17 2.03322 0.00000 0.00001 -0.00001 0.00001 2.03322 R18 2.92202 0.00003 0.00017 0.00003 0.00020 2.92222 R19 2.04700 0.00001 0.00003 -0.00000 0.00003 2.04703 R20 2.05587 0.00000 0.00001 -0.00000 0.00001 2.05588 R21 2.93862 0.00002 -0.00013 0.00010 -0.00002 2.93860 R22 2.78274 -0.00002 -0.00007 -0.00002 -0.00009 2.78265 R23 2.63448 0.00002 -0.00003 0.00004 0.00001 2.63449 R24 2.62802 -0.00005 -0.00004 -0.00005 -0.00009 2.62793 R25 2.61311 -0.00000 0.00003 -0.00001 0.00002 2.61313 R26 2.03955 -0.00000 -0.00000 -0.00000 -0.00000 2.03955 R27 2.63007 -0.00000 -0.00014 0.00007 -0.00007 2.63000 R28 2.61776 0.00000 0.00009 -0.00005 0.00005 2.61780 R29 2.05253 0.00000 0.00001 -0.00000 0.00001 2.05254 R30 2.58162 0.00004 0.00004 0.00002 0.00006 2.58169 R31 2.60110 -0.00000 -0.00002 -0.00001 -0.00003 2.60106 R32 2.04223 0.00001 0.00001 0.00001 0.00002 2.04225 R33 2.65326 0.00002 0.00007 -0.00000 0.00007 2.65334 R34 2.03617 -0.00000 0.00002 -0.00002 0.00000 2.03617 R35 2.77316 0.00001 -0.00006 0.00006 -0.00000 2.77315 R36 2.64011 0.00001 -0.00002 0.00003 0.00001 2.64012 R37 2.64202 0.00001 -0.00006 0.00006 -0.00000 2.64202 R38 2.61235 -0.00002 0.00006 -0.00007 -0.00001 2.61235 R39 2.04115 0.00000 0.00000 -0.00000 0.00000 2.04115 R40 2.64058 0.00000 -0.00004 0.00003 -0.00001 2.64057 R41 2.04050 0.00001 -0.00001 0.00001 0.00001 2.04051 R42 2.64231 -0.00000 -0.00001 -0.00000 -0.00001 2.64231 R43 2.69854 0.00001 0.00003 -0.00001 0.00003 2.69857 R44 2.61006 -0.00001 0.00005 -0.00004 0.00001 2.61007 R45 2.04085 0.00001 -0.00001 0.00002 0.00001 2.04085 R46 2.04027 -0.00000 0.00001 -0.00001 -0.00000 2.04027 A1 1.55278 -0.00000 0.00006 -0.00004 0.00002 1.55279 A2 1.90710 0.00000 -0.00006 0.00004 -0.00003 1.90708 A3 1.78886 -0.00000 0.00008 -0.00009 -0.00001 1.78885 A4 1.78510 -0.00001 0.00014 -0.00014 0.00000 1.78510 A5 1.91591 -0.00000 -0.00006 0.00006 -0.00000 1.91591 A6 2.10724 0.00001 0.00009 -0.00006 0.00004 2.10727 A7 2.25343 -0.00000 -0.00009 0.00001 -0.00008 2.25336 A8 1.95718 -0.00001 0.00003 -0.00005 -0.00002 1.95716 A9 2.01032 0.00001 -0.00015 0.00016 0.00001 2.01033 A10 2.15089 -0.00000 0.00004 -0.00006 -0.00002 2.15087 A11 2.12194 -0.00001 0.00011 -0.00011 0.00001 2.12195 A12 1.92446 0.00000 -0.00001 0.00002 0.00001 1.92446 A13 2.21974 -0.00001 0.00004 -0.00006 -0.00002 2.21973 A14 2.13898 0.00000 -0.00003 0.00004 0.00001 2.13899 A15 1.92980 0.00002 0.00000 0.00005 0.00005 1.92984 A16 1.87872 0.00000 -0.00004 0.00008 0.00004 1.87876 A17 1.91738 -0.00000 -0.00001 -0.00003 -0.00004 1.91734 A18 1.92814 -0.00001 0.00005 -0.00010 -0.00005 1.92809 A19 1.88837 -0.00001 0.00004 -0.00006 -0.00003 1.88834 A20 1.92170 0.00001 -0.00003 0.00006 0.00003 1.92173 A21 1.83124 0.00002 -0.00006 0.00012 0.00007 1.83131 A22 1.95282 0.00000 -0.00002 0.00014 0.00012 1.95293 A23 1.95629 0.00001 -0.00012 0.00014 0.00001 1.95630 A24 1.91954 -0.00001 -0.00027 -0.00002 -0.00029 1.91925 A25 1.94843 -0.00003 -0.00026 -0.00016 -0.00042 1.94801 A26 1.85725 0.00001 0.00070 -0.00022 0.00048 1.85773 A27 2.09260 0.00002 -0.00008 0.00009 0.00002 2.09262 A28 2.12570 -0.00004 0.00014 -0.00021 -0.00008 2.12562 A29 2.06178 0.00002 -0.00006 0.00010 0.00004 2.06183 A30 2.06499 -0.00002 0.00006 -0.00009 -0.00003 2.06496 A31 2.13972 0.00002 -0.00011 0.00012 0.00001 2.13973 A32 2.07695 0.00000 0.00007 -0.00004 0.00003 2.07698 A33 2.06156 -0.00000 -0.00001 -0.00001 -0.00002 2.06155 A34 2.08890 -0.00002 0.00005 -0.00007 -0.00002 2.08888 A35 2.13185 0.00002 -0.00004 0.00008 0.00004 2.13188 A36 2.08789 -0.00001 0.00007 -0.00009 -0.00002 2.08787 A37 2.05438 0.00001 -0.00006 0.00011 0.00006 2.05444 A38 2.14010 -0.00001 -0.00000 -0.00003 -0.00003 2.14007 A39 2.05196 0.00000 -0.00009 0.00010 0.00001 2.05197 A40 2.03350 -0.00001 0.00001 -0.00003 -0.00002 2.03348 A41 2.08519 0.00002 -0.00006 0.00011 0.00004 2.08523 A42 2.16359 -0.00001 0.00006 -0.00008 -0.00003 2.16356 A43 2.22621 -0.00002 -0.00000 -0.00009 -0.00010 2.22611 A44 2.04271 0.00001 0.00009 0.00002 0.00011 2.04282 A45 2.01424 0.00001 -0.00009 0.00008 -0.00001 2.01422 A46 1.96826 0.00001 -0.00004 0.00006 0.00002 1.96828 A47 2.19339 -0.00001 0.00010 -0.00008 0.00002 2.19341 A48 2.12020 0.00000 -0.00005 0.00002 -0.00003 2.12016 A49 1.95344 -0.00001 0.00003 -0.00003 -0.00001 1.95343 A50 2.10049 0.00000 -0.00006 0.00003 -0.00003 2.10046 A51 2.22923 0.00001 0.00003 0.00001 0.00004 2.22927 A52 1.99309 0.00001 -0.00008 0.00006 -0.00001 1.99308 A53 2.10174 -0.00000 -0.00000 -0.00001 -0.00001 2.10173 A54 2.18831 -0.00001 0.00008 -0.00005 0.00003 2.18833 A55 2.12073 -0.00000 0.00000 -0.00001 -0.00001 2.12072 A56 2.07867 0.00001 -0.00002 0.00003 0.00001 2.07869 A57 2.08378 -0.00001 0.00001 -0.00002 -0.00001 2.08377 A58 2.10316 0.00000 -0.00001 0.00002 0.00001 2.10317 A59 2.10819 -0.00000 0.00001 -0.00000 0.00001 2.10820 A60 2.07182 -0.00000 0.00000 -0.00002 -0.00001 2.07181 A61 2.08847 0.00000 0.00000 -0.00000 -0.00000 2.08847 A62 2.09983 0.00000 -0.00000 0.00000 -0.00000 2.09983 A63 2.09488 -0.00000 0.00000 0.00000 0.00000 2.09489 A64 2.09912 -0.00000 0.00000 0.00000 0.00000 2.09912 A65 2.09147 0.00000 0.00001 0.00000 0.00001 2.09148 A66 2.09259 0.00000 -0.00001 -0.00000 -0.00001 2.09258 A67 2.08757 0.00000 -0.00001 0.00001 0.00000 2.08757 A68 2.09419 -0.00000 0.00001 -0.00001 -0.00000 2.09419 A69 2.10142 -0.00000 0.00000 -0.00001 -0.00000 2.10142 A70 2.10427 -0.00000 0.00000 -0.00001 -0.00000 2.10427 A71 2.07958 0.00000 0.00003 -0.00001 0.00002 2.07960 A72 2.09933 0.00000 -0.00003 0.00001 -0.00002 2.09931 A73 3.14193 0.00001 0.00020 -0.00009 0.00011 3.14204 A74 3.14156 -0.00002 0.00034 -0.00076 -0.00043 3.14114 D1 -0.00587 -0.00000 -0.00002 -0.00004 -0.00006 -0.00593 D2 3.08043 0.00000 0.00021 -0.00007 0.00014 3.08057 D3 0.00206 0.00000 0.00002 0.00004 0.00006 0.00211 D4 3.13675 0.00000 0.00010 0.00003 0.00013 3.13688 D5 -2.84606 -0.00002 0.00011 -0.00083 -0.00072 -2.84678 D6 -0.76525 -0.00002 -0.00027 -0.00070 -0.00097 -0.76622 D7 1.31953 -0.00000 0.00053 -0.00079 -0.00026 1.31927 D8 0.00305 0.00001 -0.00004 0.00020 0.00016 0.00321 D9 3.13668 -0.00000 -0.00004 0.00000 -0.00004 3.13664 D10 -0.01117 -0.00000 -0.00001 -0.00008 -0.00008 -0.01125 D11 3.13338 -0.00000 0.00004 -0.00010 -0.00005 3.13333 D12 -0.01277 0.00000 -0.00007 0.00017 0.00011 -0.01266 D13 -3.04190 0.00001 0.00039 0.00011 0.00051 -3.04139 D14 0.00601 -0.00001 0.00007 -0.00024 -0.00017 0.00584 D15 -3.12776 -0.00000 0.00007 -0.00004 0.00002 -3.12773 D16 0.01585 -0.00000 0.00005 -0.00006 -0.00002 0.01583 D17 -3.12854 -0.00000 -0.00000 -0.00004 -0.00004 -3.12858 D18 3.03279 -0.00000 -0.00045 0.00000 -0.00045 3.03235 D19 -0.11160 -0.00000 -0.00049 0.00002 -0.00047 -0.11207 D20 1.76028 -0.00000 -0.00030 0.00013 -0.00017 1.76011 D21 -0.34733 0.00000 -0.00033 0.00017 -0.00016 -0.34748 D22 -2.43986 -0.00000 -0.00026 0.00007 -0.00020 -2.44006 D23 -1.24478 0.00000 0.00025 0.00006 0.00031 -1.24447 D24 2.93081 0.00001 0.00022 0.00010 0.00032 2.93112 D25 0.83827 -0.00000 0.00029 -0.00001 0.00028 0.83855 D26 0.00819 0.00000 0.00002 0.00003 0.00004 0.00824 D27 -3.08074 -0.00000 -0.00021 0.00007 -0.00015 -3.08089 D28 -0.00670 0.00000 -0.00000 0.00000 0.00000 -0.00670 D29 -3.13860 -0.00000 -0.00012 0.00002 -0.00010 -3.13869 D30 1.21165 -0.00000 -0.00055 0.00000 -0.00055 1.21110 D31 -0.89133 -0.00001 -0.00035 -0.00023 -0.00058 -0.89191 D32 -2.94878 0.00000 -0.00088 0.00015 -0.00073 -2.94951 D33 -2.99362 0.00000 -0.00057 0.00007 -0.00050 -2.99412 D34 1.18659 -0.00000 -0.00037 -0.00016 -0.00053 1.18606 D35 -0.87087 0.00001 -0.00090 0.00022 -0.00068 -0.87155 D36 -0.88883 -0.00000 -0.00056 0.00004 -0.00052 -0.88935 D37 -2.99181 -0.00001 -0.00036 -0.00018 -0.00054 -2.99236 D38 1.23392 0.00000 -0.00089 0.00020 -0.00070 1.23322 D39 -0.06925 0.00000 0.00016 -0.00032 -0.00016 -0.06941 D40 -3.12467 0.00000 0.00008 -0.00007 0.00001 -3.12466 D41 1.95868 0.00002 -0.00010 -0.00009 -0.00019 1.95849 D42 -1.09675 0.00002 -0.00017 0.00016 -0.00001 -1.09676 D43 -2.21141 -0.00002 -0.00015 -0.00042 -0.00057 -2.21198 D44 1.01635 -0.00002 -0.00022 -0.00018 -0.00040 1.01596 D45 0.10577 0.00000 0.00063 -0.00001 0.00062 0.10639 D46 -3.02687 -0.00000 0.00028 0.00005 0.00033 -3.02654 D47 -1.94295 -0.00001 0.00096 -0.00015 0.00081 -1.94214 D48 1.20760 -0.00001 0.00060 -0.00009 0.00051 1.20811 D49 2.24575 0.00001 0.00100 0.00009 0.00110 2.24685 D50 -0.88689 0.00001 0.00064 0.00016 0.00080 -0.88609 D51 -3.08721 0.00000 -0.00014 0.00027 0.00013 -3.08708 D52 -0.00565 0.00000 0.00024 0.00005 0.00029 -0.00536 D53 -0.02867 -0.00000 -0.00006 0.00002 -0.00005 -0.02871 D54 3.05290 -0.00000 0.00032 -0.00020 0.00011 3.05301 D55 0.03972 -0.00000 0.00007 -0.00026 -0.00019 0.03953 D56 3.13522 -0.00001 0.00022 -0.00048 -0.00027 3.13495 D57 -3.01717 -0.00000 -0.00000 -0.00001 -0.00001 -3.01718 D58 0.07834 -0.00001 0.00015 -0.00024 -0.00009 0.07824 D59 3.13564 0.00001 -0.00017 0.00026 0.00009 3.13573 D60 -0.05123 0.00000 0.00002 0.00016 0.00018 -0.05105 D61 0.05187 0.00001 -0.00053 0.00046 -0.00006 0.05181 D62 -3.13500 0.00000 -0.00034 0.00037 0.00003 -3.13497 D63 -3.10114 -0.00001 0.00015 -0.00024 -0.00009 -3.10124 D64 0.08266 -0.00001 -0.00007 -0.00019 -0.00026 0.08240 D65 0.08641 -0.00000 -0.00004 -0.00015 -0.00019 0.08623 D66 -3.01297 -0.00000 -0.00026 -0.00010 -0.00036 -3.01332 D67 -0.03790 -0.00000 0.00011 -0.00006 0.00005 -0.03785 D68 3.05932 0.00000 0.00034 -0.00011 0.00023 3.05955 D69 3.05007 0.00000 -0.00002 0.00003 0.00001 3.05008 D70 -0.04414 0.00001 -0.00017 0.00026 0.00009 -0.04405 D71 0.08491 0.00000 -0.00097 0.00031 -0.00066 0.08425 D72 -3.11646 0.00000 -0.00071 0.00027 -0.00044 -3.11690 D73 -3.06551 0.00000 -0.00061 0.00024 -0.00037 -3.06588 D74 0.01631 0.00000 -0.00036 0.00020 -0.00015 0.01616 D75 0.00215 -0.00000 -0.00002 -0.00003 -0.00005 0.00210 D76 3.13348 -0.00000 0.00011 -0.00005 0.00006 3.13354 D77 -3.13192 -0.00000 -0.00010 -0.00002 -0.00013 -3.13204 D78 -0.00058 -0.00000 0.00002 -0.00005 -0.00002 -0.00060 D79 -3.07642 -0.00001 -0.00103 -0.00038 -0.00141 -3.07783 D80 0.06586 -0.00001 -0.00104 -0.00035 -0.00139 0.06447 D81 0.07603 -0.00001 -0.00116 -0.00036 -0.00152 0.07451 D82 -3.06489 -0.00001 -0.00118 -0.00032 -0.00150 -3.06638 D83 -3.13858 -0.00000 -0.00003 0.00001 -0.00002 -3.13860 D84 0.00844 -0.00000 -0.00011 -0.00001 -0.00013 0.00832 D85 0.00233 -0.00000 -0.00001 -0.00003 -0.00004 0.00229 D86 -3.13383 -0.00000 -0.00010 -0.00005 -0.00015 -3.13398 D87 3.13875 0.00000 0.00003 -0.00001 0.00002 3.13877 D88 -0.00132 -0.00000 0.00002 -0.00002 -0.00000 -0.00132 D89 -0.00218 0.00000 0.00001 0.00003 0.00004 -0.00214 D90 3.14094 0.00000 0.00001 0.00001 0.00002 3.14096 D91 -0.00075 0.00000 0.00001 0.00001 0.00001 -0.00074 D92 -3.14079 0.00000 -0.00002 0.00000 -0.00001 -3.14081 D93 3.13552 0.00000 0.00009 0.00003 0.00012 3.13564 D94 -0.00452 0.00000 0.00007 0.00002 0.00009 -0.00443 D95 -0.00101 0.00000 0.00000 0.00002 0.00002 -0.00099 D96 3.14099 0.00000 -0.00000 0.00002 0.00001 3.14100 D97 3.13904 0.00000 0.00003 0.00002 0.00004 3.13908 D98 -0.00215 0.00000 0.00002 0.00002 0.00004 -0.00211 D99 0.00116 -0.00000 -0.00000 -0.00002 -0.00002 0.00114 D100 -3.14125 -0.00000 0.00002 -0.00002 0.00000 -3.14125 D101 -3.14083 -0.00000 0.00000 -0.00002 -0.00002 -3.14085 D102 -0.00006 -0.00000 0.00002 -0.00002 0.00001 -0.00006 D103 0.00044 0.00000 -0.00000 -0.00001 -0.00001 0.00043 D104 3.14049 0.00000 0.00000 0.00001 0.00001 3.14050 D105 -3.14033 -0.00000 -0.00003 -0.00001 -0.00003 -3.14036 D106 -0.00027 -0.00000 -0.00002 0.00001 -0.00001 -0.00029 Item Value Threshold Converged? Maximum Force 0.000048 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.006101 0.000006 NO RMS Displacement 0.001472 0.000004 NO Predicted change in Energy=-1.254473D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.227462 5.345154 7.760499 2 9 0 -0.189616 7.369107 1.403231 3 9 0 2.987843 10.101427 4.851024 4 8 0 2.748905 5.900513 5.089251 5 1 0 1.805964 5.709851 5.013288 6 7 0 4.881539 6.218674 1.539499 7 7 0 4.824997 8.228248 2.567388 8 7 0 4.702144 7.228096 3.467874 9 7 0 1.897449 7.718159 8.766672 10 7 0 -0.123672 9.166030 15.929858 11 6 0 4.933403 7.570618 1.431400 12 6 0 4.726397 6.042097 2.836236 13 6 0 4.432995 7.513860 4.852396 14 6 0 2.936067 7.293521 5.171662 15 6 0 2.055613 8.058747 4.143374 16 6 0 1.276783 7.348597 3.230873 17 6 0 0.557352 8.060633 2.288758 18 6 0 0.542266 9.452082 2.264953 19 6 0 1.346224 10.160755 3.142697 20 6 0 2.093820 9.444559 4.034092 21 6 0 2.581112 7.822310 6.499326 22 6 0 2.226029 7.106247 7.619912 23 6 0 1.792035 5.503704 9.371776 24 6 0 1.658258 6.849625 9.748677 25 6 0 1.278929 7.324298 11.084461 26 6 0 1.096389 6.438694 12.149472 27 6 0 0.735539 6.908297 13.398581 28 6 0 0.553319 8.279604 13.595658 29 6 0 0.735629 9.174236 12.536653 30 6 0 1.095986 8.694666 11.292532 31 6 0 0.179847 8.768665 14.884292 32 1 0 5.061420 8.083438 0.492634 33 1 0 4.631628 5.106070 3.358259 34 1 0 1.257442 6.269975 3.198487 35 1 0 -0.140416 9.938030 1.573912 36 1 0 2.589498 8.896368 6.618787 37 1 0 1.642823 4.629627 9.983924 38 1 0 1.238600 5.376344 12.015787 39 1 0 0.595980 6.221133 14.219725 40 1 0 0.593896 10.233221 12.694151 41 1 0 1.238633 9.375649 10.466948 42 1 0 4.711613 8.544586 5.035117 43 1 0 5.016878 6.850489 5.486901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.096021 0.000000 3 F 5.627198 5.426701 0.000000 4 O 2.777750 4.937450 4.214442 0.000000 5 H 2.803182 4.446120 4.550726 0.965018 0.000000 6 N 6.819678 5.201795 5.443166 4.153323 4.667470 7 N 6.482887 5.219169 3.478352 4.011022 4.630261 8 N 5.300580 5.311492 3.620492 2.864696 3.616798 9 N 2.598547 7.661458 4.711818 4.189540 4.257882 10 N 9.320159 14.637492 11.545434 11.680500 11.612070 11 C 7.234107 5.127058 4.678036 4.576151 5.106198 12 C 5.565857 5.289767 4.853874 3.001099 3.657714 13 C 4.245553 5.769421 2.963777 2.344173 3.190866 14 C 3.316675 4.896598 2.826628 1.407939 1.951980 15 C 4.525120 3.609022 2.354222 2.456280 2.517219 16 C 5.043321 2.343293 3.623629 2.778068 2.478412 17 C 6.332697 1.349195 4.078889 4.160744 3.808973 18 C 7.064543 2.370021 3.618046 5.045747 4.811920 19 C 6.729836 3.630130 2.369982 4.889402 4.849848 20 C 5.541579 4.054998 1.377726 3.755364 3.871658 21 C 2.802130 5.818290 2.841954 2.389513 2.696599 22 C 1.766696 6.674695 4.149482 2.851568 2.986781 23 C 1.676589 8.420474 6.557912 4.406028 4.363382 24 C 2.557397 8.563350 6.027355 4.878583 4.872864 25 C 3.983146 9.792081 7.034811 6.334867 6.304232 26 C 4.662429 10.862835 8.382157 7.270982 7.208316 27 C 6.037982 12.039796 9.398387 8.608963 8.537870 28 C 6.742614 12.248928 9.258217 9.101629 9.045984 29 C 6.300721 11.316698 8.062322 8.380593 8.351562 30 C 4.997473 10.060227 6.859383 7.001438 6.988712 31 C 8.164655 13.558550 10.503693 10.524694 10.461229 32 H 8.267489 5.377065 5.231401 5.589434 6.055429 33 H 5.021642 5.673435 5.466623 2.678081 3.329873 34 H 4.754806 2.554411 4.517210 2.436380 1.976896 35 H 8.060720 2.575056 4.533449 6.083364 5.787504 36 H 3.747759 6.103935 2.176197 3.367498 3.653142 37 H 2.407779 9.191892 7.622095 5.176523 5.089274 38 H 4.368787 10.892073 8.759001 7.108634 7.033358 39 H 6.719425 12.891762 10.418745 9.386343 9.299674 40 H 7.134610 11.674841 8.201401 9.013930 8.995867 41 H 4.954547 9.392394 5.926642 6.578535 6.595631 42 H 4.882118 6.212438 2.330027 3.293369 4.059433 43 H 3.900784 6.637236 3.884574 2.490839 3.440252 6 7 8 9 10 6 N 0.000000 7 N 2.257906 0.000000 8 N 2.183975 1.351396 0.000000 9 N 7.961488 6.874726 6.015292 0.000000 10 N 15.518424 14.280209 13.503523 7.582380 0.000000 11 C 1.357250 1.317079 2.077987 7.940088 15.437766 12 C 1.317868 2.204825 1.343930 6.781018 14.308216 13 C 3.585246 2.425959 1.439098 4.668221 12.091445 14 C 4.258258 3.350226 2.454832 3.766052 11.340506 15 C 4.260504 3.190917 2.854891 4.638523 12.037299 16 C 4.139050 3.715349 3.435664 5.582730 12.904595 17 C 4.759496 4.280015 4.388933 6.623935 13.702748 18 C 5.459899 4.464418 4.868030 6.864063 13.684112 19 C 5.532513 4.020875 4.468605 6.156234 12.909746 20 C 4.939707 3.330160 3.469390 5.041461 12.103888 21 C 5.697675 4.545321 3.747208 2.370465 9.902342 22 C 6.694098 5.791504 4.835846 1.340694 8.878007 23 C 8.449899 7.932320 6.804287 2.298059 7.751839 24 C 8.841846 7.968672 6.989775 1.332627 6.837252 25 C 10.261945 9.269966 8.351051 2.431016 5.370022 26 C 11.267090 10.436540 9.433704 3.704331 4.818530 27 C 12.581841 11.652497 10.698372 4.843603 3.498995 28 C 12.974279 11.826776 10.995018 5.043909 2.586998 29 C 12.118635 10.816841 10.087787 4.205085 3.500330 30 C 10.750936 9.500064 8.739593 2.824160 4.818147 31 C 14.376782 13.174809 12.375747 6.440419 1.158978 32 H 2.146073 2.093196 3.116527 8.865881 16.320694 33 H 2.146680 3.226587 2.126025 6.599218 14.040700 34 H 3.986095 4.118321 3.585601 5.788914 13.129448 35 H 6.249386 5.344687 5.863550 7.798494 14.376698 36 H 6.182449 4.675220 4.144232 2.545686 9.702064 37 H 9.182737 8.836362 7.653129 3.329500 7.684634 38 H 11.123540 10.500850 9.407016 4.058932 5.615822 39 H 13.384848 12.557470 11.553218 5.802645 3.480643 40 H 12.606614 11.156767 10.537203 4.842507 3.481896 41 H 10.145768 8.751090 8.099069 2.464193 5.634111 42 H 4.202153 2.490505 2.046824 4.746262 11.935726 43 H 3.999937 3.233975 2.078007 4.608751 11.867701 11 12 13 14 15 11 C 0.000000 12 C 2.086334 0.000000 13 C 3.457867 2.513378 0.000000 14 C 4.249199 3.197742 1.546374 0.000000 15 C 3.984313 3.592850 2.539992 1.555038 0.000000 16 C 4.081454 3.709786 3.552228 2.554000 1.394112 17 C 4.486090 4.664242 4.678869 3.815479 2.384197 18 C 4.849413 5.427827 5.058591 4.340348 2.785690 19 C 4.743965 5.336931 4.411041 3.855558 2.433727 20 C 4.283561 4.465654 3.141490 2.574958 1.390639 21 C 5.592897 4.603220 2.497397 1.472516 2.425398 22 C 6.770760 5.501619 3.563143 2.556004 3.608685 23 C 8.785778 7.184263 5.607155 4.706721 5.825281 24 C 8.967914 7.605748 5.666916 4.772725 5.747980 25 C 10.324604 9.031184 6.987324 6.140705 7.022915 26 C 11.440323 10.003530 8.095446 7.266704 8.224493 27 C 12.699376 11.324327 9.331407 8.524842 9.419394 28 C 12.948242 11.755262 9.595983 8.809856 9.573470 29 C 11.979963 10.946899 8.687644 7.913413 8.569352 30 C 10.641014 9.577314 7.348829 6.543254 7.241252 31 C 14.318237 13.162862 10.968261 10.203332 10.926564 32 H 1.077337 3.125985 4.441493 5.199461 4.728994 33 H 3.142905 1.075935 2.840660 3.308821 3.996318 34 H 4.281000 3.495254 3.790356 2.785470 2.174763 35 H 5.600767 6.360630 6.127083 5.422358 3.867348 36 H 5.844698 5.198162 2.903437 2.187099 2.667266 37 H 9.624084 7.911570 6.514325 5.650370 6.785372 38 H 11.423470 9.842363 8.129410 7.307463 8.356895 39 H 13.571131 12.110995 10.204934 9.407097 10.346023 40 H 12.360029 11.481357 9.144764 8.409247 8.943194 41 H 9.927264 9.028002 6.722603 5.937726 6.510704 42 H 3.739596 3.331328 1.083242 2.176321 2.843515 43 H 4.119787 2.786378 1.087923 2.150680 3.469011 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428408 1.391734 0.000000 19 C 2.814397 2.400426 1.385280 0.000000 20 C 2.388675 2.705952 2.353132 1.366170 0.000000 21 C 3.550840 4.677743 4.974230 4.273198 2.991074 22 C 4.497051 5.667146 6.083879 5.490858 4.282906 23 C 6.432714 7.630955 8.225482 7.790269 6.641708 24 C 6.547997 7.637337 8.001521 7.395938 6.291254 25 C 7.853626 8.855917 9.102410 8.433364 7.407244 26 C 8.966710 10.007744 10.348492 9.748751 8.711457 27 C 10.191619 11.170846 11.422166 10.776575 9.796490 28 C 10.431632 11.309021 11.391212 10.650437 9.754682 29 C 9.498597 10.309764 10.277276 9.465328 8.614598 30 C 8.175264 9.042128 9.076204 8.284434 7.364983 31 C 11.790761 12.621066 12.643027 11.881220 11.038431 32 H 4.728786 4.849042 5.043516 5.014056 4.816765 33 H 4.037343 5.145193 6.066797 6.032428 5.071460 34 H 1.079281 2.127015 3.392457 3.892193 3.387587 35 H 3.385134 2.126617 1.086157 2.172738 3.359733 36 H 3.949276 4.855638 4.843124 3.902257 2.688282 37 H 7.289066 8.495036 9.167868 8.802484 7.667298 38 H 9.003664 10.113586 10.591284 10.081364 8.999402 39 H 11.067499 12.072002 12.383799 11.780663 10.788008 40 H 9.916704 10.629848 10.458538 9.581310 8.824306 41 H 7.514731 8.311209 8.231858 7.366995 6.489817 42 H 4.060018 5.003458 5.087319 4.185583 2.943611 43 H 4.396144 5.619603 6.096834 5.470544 4.169427 21 22 23 24 25 21 C 0.000000 22 C 1.376424 0.000000 23 C 3.774858 2.413612 0.000000 24 C 3.515118 2.218075 1.404085 0.000000 25 C 4.792407 3.598284 2.551692 1.467490 0.000000 26 C 6.003578 4.715785 3.012262 2.499676 1.397091 27 C 7.200089 5.971077 4.393657 3.765190 2.413189 28 C 7.394525 6.315400 5.203962 4.250294 2.783026 29 C 6.456224 5.538250 4.960367 3.745380 2.413774 30 C 5.093273 4.157910 3.788935 2.470590 1.398096 31 C 8.773216 7.727983 6.606584 5.678289 4.211044 32 H 6.503880 7.732557 9.807297 9.938718 11.272548 33 H 4.631294 5.286710 6.662116 7.260740 8.709496 34 H 3.880384 4.602880 6.243593 6.587991 7.956170 35 H 6.011878 7.083302 9.176289 8.921897 9.964772 36 H 1.080713 2.083001 4.441291 3.853903 4.912356 37 H 4.818302 3.473086 1.077497 2.232481 2.933403 38 H 6.181945 4.826106 2.704312 2.736140 2.159519 39 H 8.130749 6.855510 5.044587 4.638288 3.393121 40 H 6.938110 6.179783 5.902715 4.610575 3.394437 41 H 4.467341 3.772367 4.061725 2.659473 2.142659 42 H 2.684143 3.863691 6.047935 5.866303 7.061656 43 H 2.811120 3.521929 5.225485 5.426145 6.747550 26 27 28 29 30 26 C 0.000000 27 C 1.382394 0.000000 28 C 2.403192 1.397328 0.000000 29 C 2.786260 2.424335 1.398248 0.000000 30 C 2.413246 2.785045 2.402322 1.381188 0.000000 31 C 3.707837 2.444811 1.428019 2.446384 3.707496 32 H 12.422098 13.662272 13.858236 12.843702 11.521114 33 H 9.568659 10.919505 11.467705 10.769015 9.398483 34 H 8.954023 10.233365 10.612990 9.793281 8.450962 35 H 11.207921 12.238030 12.155411 11.024178 9.875536 36 H 6.233619 7.304464 7.294049 6.207670 4.910718 37 H 2.874181 4.204211 5.249189 5.290831 4.305349 38 H 1.080131 2.124164 3.375578 3.866299 3.399221 39 H 2.140955 1.079791 2.151414 3.401919 3.864819 40 H 3.866214 3.401676 2.151971 1.079974 2.140976 41 H 3.387747 3.864635 3.385233 2.139453 1.079665 42 H 8.253404 9.403942 9.520740 8.513397 7.228453 43 H 7.741425 8.995992 9.365771 8.569007 7.244290 31 32 33 34 35 31 C 0.000000 32 H 15.212466 0.000000 33 H 12.887296 4.154666 0.000000 34 H 11.998446 5.008047 3.572861 0.000000 35 H 13.365485 5.627412 7.021690 4.248279 0.000000 36 H 8.610534 6.655900 5.400713 4.513398 5.829944 37 H 6.579175 10.663029 7.284187 6.991524 10.103829 38 H 4.566960 12.438865 9.302606 8.862489 11.477954 39 H 2.665471 14.554771 11.640501 11.041177 13.201294 40 H 2.667036 13.170320 11.390778 10.310928 11.148365 41 H 4.582836 10.759667 8.959641 7.904181 9.016880 42 H 10.844047 4.579211 3.826440 4.525302 6.120769 43 H 10.741844 5.144400 2.778944 4.439278 7.172312 36 37 38 39 40 36 H 0.000000 37 H 5.515923 0.000000 38 H 6.583548 2.202147 0.000000 39 H 8.300918 4.644436 2.446216 0.000000 40 H 6.532966 6.312356 4.946218 4.292345 0.000000 41 H 4.106444 4.787631 4.288747 4.944422 2.472154 42 H 2.671167 7.016770 8.416017 10.329273 8.858209 43 H 3.370305 6.044806 7.686016 9.808294 9.107693 41 42 43 41 H 0.000000 42 H 6.500541 0.000000 43 H 6.741841 1.779680 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): 0.3356789 0.0584160 0.0556050 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 2821.9906665606 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 = 2821.9554771996 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= 0.000459 -0.000218 -0.000046 Rot= 1.000000 0.000002 -0.000003 -0.000019 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1758. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 3043 2915. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2641. Iteration 1 A^-1*A deviation from orthogonality is 1.53D-15 for 3228 1773. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675814 A.U. after 8 cycles NFock= 8 Conv=0.85D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 0.000013509 -0.000003715 -0.000026572 2 9 -0.000006795 0.000010205 0.000006300 3 9 -0.000010009 0.000011400 0.000008957 4 8 0.000016188 0.000053734 -0.000036851 5 1 -0.000020576 -0.000005003 0.000014265 6 7 -0.000010947 0.000005747 0.000017996 7 7 -0.000014948 0.000011781 0.000000980 8 7 -0.000001397 0.000020008 0.000022643 9 7 -0.000011340 -0.000001756 0.000011847 10 7 0.000010359 -0.000004323 -0.000004407 11 6 0.000012549 -0.000021734 0.000001541 12 6 -0.000001958 -0.000015203 -0.000033767 13 6 0.000034447 -0.000000840 -0.000011653 14 6 0.000005263 -0.000072885 0.000014980 15 6 -0.000026198 0.000039746 -0.000032927 16 6 -0.000009844 -0.000027806 0.000005697 17 6 0.000021294 -0.000010751 0.000021821 18 6 -0.000010680 0.000018265 -0.000009714 19 6 -0.000006209 -0.000004444 -0.000018735 20 6 0.000015738 -0.000017265 0.000019865 21 6 0.000000481 0.000029917 0.000002867 22 6 -0.000005868 0.000001022 -0.000002277 23 6 -0.000010408 -0.000007472 0.000045136 24 6 0.000010106 0.000001965 -0.000032408 25 6 0.000003719 -0.000010875 0.000000965 26 6 -0.000010299 0.000006035 0.000020811 27 6 0.000008957 -0.000014928 -0.000018978 28 6 0.000003640 0.000009585 0.000007771 29 6 0.000007025 -0.000013661 -0.000009027 30 6 0.000001408 0.000020202 0.000013466 31 6 -0.000006879 0.000002484 0.000002683 32 1 -0.000002262 0.000001589 0.000001989 33 1 -0.000001946 -0.000000687 -0.000006104 34 1 0.000001269 0.000001602 -0.000002769 35 1 0.000006974 0.000008049 0.000002766 36 1 0.000005031 -0.000003686 -0.000003131 37 1 0.000002482 0.000002905 -0.000003023 38 1 -0.000002555 0.000000232 0.000000491 39 1 0.000001117 -0.000001653 0.000002654 40 1 0.000003162 0.000002801 0.000002524 41 1 0.000002600 -0.000003129 0.000001048 42 1 -0.000013322 -0.000010159 0.000000187 43 1 -0.000002877 -0.000007299 0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072885 RMS 0.000015821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045986 RMS 0.000008155 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 4 2 5 6 7 8 9 10 11 12 13 14 DE= -1.22D-07 DEPred=-1.25D-07 R= 9.75D-01 Trust test= 9.75D-01 RLast= 4.53D-03 DXMaxT set to 1.56D-01 ITU= 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00228 0.00481 0.00855 0.01155 0.01211 Eigenvalues --- 0.01241 0.01495 0.01619 0.01735 0.01834 Eigenvalues --- 0.01846 0.01894 0.02031 0.02094 0.02118 Eigenvalues --- 0.02126 0.02151 0.02182 0.02191 0.02206 Eigenvalues --- 0.02224 0.02225 0.02252 0.02258 0.02259 Eigenvalues --- 0.02262 0.02317 0.02356 0.02412 0.02455 Eigenvalues --- 0.02519 0.02541 0.02570 0.03120 0.03713 Eigenvalues --- 0.05417 0.05525 0.05724 0.06558 0.07577 Eigenvalues --- 0.07832 0.08407 0.09248 0.11999 0.12728 Eigenvalues --- 0.15791 0.15878 0.15999 0.16000 0.16001 Eigenvalues --- 0.16005 0.16009 0.16036 0.16068 0.16123 Eigenvalues --- 0.16208 0.16644 0.20198 0.21898 0.22039 Eigenvalues --- 0.22963 0.23015 0.23449 0.23651 0.23745 Eigenvalues --- 0.23802 0.24063 0.24958 0.24981 0.25036 Eigenvalues --- 0.25070 0.25152 0.25697 0.25882 0.26536 Eigenvalues --- 0.27587 0.28353 0.31635 0.33477 0.34843 Eigenvalues --- 0.34970 0.35133 0.35456 0.35739 0.35806 Eigenvalues --- 0.35878 0.35912 0.35948 0.36019 0.36165 Eigenvalues --- 0.36319 0.36389 0.36769 0.37335 0.39349 Eigenvalues --- 0.40875 0.41312 0.42102 0.42212 0.42951 Eigenvalues --- 0.43861 0.44720 0.45520 0.46137 0.46417 Eigenvalues --- 0.47156 0.47258 0.47378 0.47806 0.49113 Eigenvalues --- 0.49655 0.50631 0.52280 0.52485 0.53549 Eigenvalues --- 0.54092 0.54395 0.55039 0.56296 0.57181 Eigenvalues --- 0.60893 0.69550 1.28828 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.85293391D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.42947 0.15253 -0.46654 -0.34197 0.16068 RFO-DIIS coefs: 0.03156 0.03786 -0.00359 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00098638 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33857 0.00001 -0.00009 0.00003 -0.00006 3.33851 R2 3.16829 0.00003 -0.00006 0.00012 0.00006 3.16835 R3 2.54961 -0.00000 0.00008 -0.00004 0.00004 2.54965 R4 2.60353 0.00000 0.00002 -0.00007 -0.00005 2.60348 R5 1.82362 0.00002 0.00004 -0.00001 0.00003 1.82365 R6 2.66062 -0.00005 -0.00007 -0.00004 -0.00011 2.66051 R7 2.56483 -0.00001 -0.00001 -0.00001 -0.00002 2.56481 R8 2.49041 -0.00002 0.00004 -0.00003 0.00001 2.49042 R9 2.55377 -0.00000 0.00001 -0.00000 0.00001 2.55378 R10 2.48892 0.00000 0.00001 0.00000 0.00001 2.48893 R11 2.53966 0.00002 -0.00001 0.00003 0.00002 2.53968 R12 2.71950 -0.00001 -0.00001 -0.00001 -0.00002 2.71949 R13 2.53354 0.00001 0.00008 -0.00003 0.00004 2.53359 R14 2.51830 -0.00001 -0.00007 0.00007 -0.00000 2.51830 R15 2.19015 -0.00001 -0.00001 0.00000 -0.00001 2.19014 R16 2.03587 -0.00000 0.00001 -0.00001 0.00000 2.03588 R17 2.03322 -0.00000 0.00002 -0.00002 0.00000 2.03322 R18 2.92222 0.00001 0.00015 -0.00000 0.00015 2.92237 R19 2.04703 -0.00001 0.00005 -0.00005 0.00000 2.04703 R20 2.05588 0.00000 0.00002 -0.00001 0.00001 2.05589 R21 2.93860 0.00002 -0.00005 0.00012 0.00008 2.93867 R22 2.78265 0.00001 -0.00004 -0.00000 -0.00005 2.78260 R23 2.63449 -0.00000 0.00006 -0.00006 0.00000 2.63449 R24 2.62793 -0.00001 -0.00008 0.00002 -0.00007 2.62786 R25 2.61313 -0.00001 0.00002 -0.00003 -0.00000 2.61313 R26 2.03955 0.00000 -0.00000 -0.00000 -0.00000 2.03954 R27 2.63000 0.00001 -0.00012 0.00010 -0.00002 2.62997 R28 2.61780 -0.00001 0.00009 -0.00009 0.00000 2.61780 R29 2.05254 -0.00000 0.00003 -0.00003 0.00000 2.05254 R30 2.58169 0.00001 0.00012 -0.00006 0.00005 2.58174 R31 2.60106 0.00001 -0.00002 0.00004 0.00001 2.60108 R32 2.04225 -0.00000 0.00003 -0.00003 0.00000 2.04225 R33 2.65334 -0.00000 0.00011 -0.00008 0.00003 2.65336 R34 2.03617 -0.00000 0.00002 -0.00002 -0.00001 2.03617 R35 2.77315 0.00001 -0.00004 0.00006 0.00002 2.77318 R36 2.64012 0.00001 -0.00001 0.00003 0.00002 2.64013 R37 2.64202 0.00001 -0.00001 0.00002 0.00001 2.64203 R38 2.61235 -0.00002 -0.00000 -0.00002 -0.00002 2.61232 R39 2.04115 -0.00000 0.00002 -0.00002 -0.00000 2.04115 R40 2.64057 0.00001 -0.00002 0.00002 0.00000 2.64057 R41 2.04051 0.00000 0.00002 -0.00001 0.00001 2.04052 R42 2.64231 -0.00000 -0.00001 0.00000 -0.00001 2.64230 R43 2.69857 -0.00000 0.00005 -0.00004 0.00001 2.69858 R44 2.61007 -0.00001 0.00002 -0.00002 -0.00001 2.61006 R45 2.04085 0.00000 0.00001 -0.00000 0.00001 2.04086 R46 2.04027 -0.00000 0.00001 -0.00001 -0.00000 2.04027 A1 1.55279 0.00000 0.00000 0.00002 0.00003 1.55282 A2 1.90708 0.00000 -0.00002 0.00002 0.00000 1.90708 A3 1.78885 0.00000 0.00003 -0.00002 0.00001 1.78886 A4 1.78510 -0.00001 0.00001 0.00001 0.00002 1.78512 A5 1.91591 -0.00000 0.00001 -0.00004 -0.00003 1.91588 A6 2.10727 -0.00001 0.00003 -0.00000 0.00003 2.10730 A7 2.25336 0.00001 -0.00008 0.00004 -0.00004 2.25331 A8 1.95716 0.00000 -0.00004 0.00004 -0.00000 1.95716 A9 2.01033 0.00001 -0.00002 0.00001 -0.00001 2.01032 A10 2.15087 -0.00000 -0.00000 0.00001 0.00001 2.15088 A11 2.12195 -0.00001 0.00002 -0.00002 0.00001 2.12196 A12 1.92446 0.00000 -0.00003 0.00003 0.00001 1.92447 A13 2.21973 -0.00000 -0.00001 -0.00001 -0.00002 2.21970 A14 2.13899 0.00000 0.00004 -0.00002 0.00002 2.13901 A15 1.92984 0.00000 0.00001 0.00004 0.00005 1.92989 A16 1.87876 0.00000 0.00004 -0.00002 0.00003 1.87879 A17 1.91734 0.00000 -0.00005 0.00006 0.00001 1.91735 A18 1.92809 -0.00001 -0.00005 -0.00003 -0.00008 1.92800 A19 1.88834 -0.00000 0.00000 -0.00004 -0.00004 1.88830 A20 1.92173 0.00000 0.00005 -0.00001 0.00004 1.92178 A21 1.83131 -0.00000 0.00006 -0.00004 0.00003 1.83134 A22 1.95293 -0.00001 0.00008 -0.00013 -0.00005 1.95288 A23 1.95630 0.00002 0.00018 -0.00004 0.00015 1.95645 A24 1.91925 0.00002 -0.00027 0.00012 -0.00016 1.91910 A25 1.94801 -0.00001 -0.00044 0.00018 -0.00027 1.94774 A26 1.85773 -0.00001 0.00035 -0.00008 0.00028 1.85801 A27 2.09262 -0.00003 0.00002 -0.00014 -0.00012 2.09250 A28 2.12562 0.00001 -0.00003 0.00005 0.00002 2.12564 A29 2.06183 0.00002 0.00001 0.00008 0.00009 2.06192 A30 2.06496 -0.00002 -0.00006 -0.00000 -0.00006 2.06491 A31 2.13973 0.00001 0.00006 -0.00005 0.00001 2.13974 A32 2.07698 0.00001 0.00000 0.00005 0.00005 2.07703 A33 2.06155 0.00000 0.00001 -0.00001 -0.00001 2.06154 A34 2.08888 -0.00001 -0.00006 0.00001 -0.00004 2.08883 A35 2.13188 0.00001 0.00006 -0.00001 0.00005 2.13194 A36 2.08787 -0.00001 0.00005 -0.00010 -0.00005 2.08783 A37 2.05444 0.00001 0.00001 0.00007 0.00008 2.05452 A38 2.14007 -0.00000 -0.00005 0.00002 -0.00004 2.14003 A39 2.05197 0.00001 -0.00012 0.00018 0.00006 2.05204 A40 2.03348 0.00002 -0.00005 0.00013 0.00007 2.03355 A41 2.08523 -0.00001 -0.00001 0.00003 0.00001 2.08525 A42 2.16356 -0.00001 0.00007 -0.00015 -0.00008 2.16348 A43 2.22611 0.00001 0.00001 -0.00003 -0.00002 2.22609 A44 2.04282 -0.00001 0.00006 -0.00002 0.00004 2.04286 A45 2.01422 0.00000 -0.00007 0.00005 -0.00002 2.01421 A46 1.96828 -0.00000 0.00004 -0.00004 0.00000 1.96828 A47 2.19341 0.00000 0.00008 -0.00006 0.00002 2.19343 A48 2.12016 -0.00000 -0.00011 0.00009 -0.00002 2.12014 A49 1.95343 -0.00001 -0.00000 -0.00004 -0.00004 1.95339 A50 2.10046 0.00000 -0.00002 0.00001 -0.00002 2.10044 A51 2.22927 0.00001 0.00003 0.00003 0.00006 2.22933 A52 1.99308 0.00001 0.00000 0.00001 0.00001 1.99309 A53 2.10173 -0.00000 -0.00002 -0.00000 -0.00002 2.10171 A54 2.18833 -0.00000 0.00002 -0.00001 0.00001 2.18834 A55 2.12072 0.00001 -0.00002 0.00003 0.00001 2.12074 A56 2.07869 -0.00000 0.00001 -0.00001 0.00001 2.07869 A57 2.08377 -0.00001 0.00001 -0.00002 -0.00002 2.08376 A58 2.10317 0.00000 -0.00000 0.00002 0.00002 2.10318 A59 2.10820 -0.00000 -0.00000 0.00000 0.00000 2.10820 A60 2.07181 -0.00000 0.00001 -0.00002 -0.00002 2.07179 A61 2.08847 0.00000 0.00001 -0.00001 -0.00000 2.08846 A62 2.09983 0.00000 -0.00000 0.00001 0.00000 2.09984 A63 2.09489 -0.00000 -0.00001 0.00001 -0.00000 2.09488 A64 2.09912 -0.00000 -0.00001 0.00000 -0.00000 2.09912 A65 2.09148 0.00000 0.00001 0.00000 0.00001 2.09149 A66 2.09258 0.00000 -0.00000 -0.00000 -0.00000 2.09258 A67 2.08757 0.00000 0.00001 0.00000 0.00001 2.08758 A68 2.09419 -0.00000 -0.00001 0.00000 -0.00001 2.09419 A69 2.10142 -0.00000 0.00000 -0.00001 -0.00000 2.10142 A70 2.10427 -0.00000 -0.00001 0.00001 -0.00000 2.10426 A71 2.07960 -0.00000 0.00002 -0.00001 0.00001 2.07961 A72 2.09931 0.00000 -0.00001 0.00000 -0.00000 2.09931 A73 3.14204 -0.00000 0.00050 -0.00046 0.00004 3.14207 A74 3.14114 0.00001 0.00040 -0.00010 0.00030 3.14144 D1 -0.00593 0.00000 -0.00033 0.00036 0.00002 -0.00591 D2 3.08057 -0.00000 -0.00007 0.00011 0.00003 3.08061 D3 0.00211 -0.00000 0.00037 -0.00037 -0.00000 0.00211 D4 3.13688 0.00000 0.00022 -0.00010 0.00011 3.13699 D5 -2.84678 -0.00001 -0.00061 -0.00035 -0.00096 -2.84774 D6 -0.76622 -0.00000 -0.00085 -0.00030 -0.00116 -0.76737 D7 1.31927 -0.00001 -0.00022 -0.00052 -0.00073 1.31854 D8 0.00321 -0.00001 0.00029 -0.00042 -0.00013 0.00309 D9 3.13664 0.00000 -0.00007 0.00008 0.00001 3.13665 D10 -0.01125 0.00000 -0.00021 0.00024 0.00003 -0.01122 D11 3.13333 0.00000 -0.00010 0.00016 0.00006 3.13339 D12 -0.01266 -0.00001 0.00010 -0.00023 -0.00013 -0.01280 D13 -3.04139 -0.00001 0.00042 -0.00022 0.00020 -3.04119 D14 0.00584 0.00001 -0.00025 0.00041 0.00016 0.00601 D15 -3.12773 0.00000 0.00011 -0.00008 0.00003 -3.12770 D16 0.01583 0.00000 0.00007 -0.00001 0.00007 0.01590 D17 -3.12858 0.00000 -0.00003 0.00007 0.00004 -3.12854 D18 3.03235 0.00000 -0.00027 -0.00003 -0.00030 3.03205 D19 -0.11207 0.00000 -0.00037 0.00005 -0.00032 -0.11239 D20 1.76011 -0.00000 -0.00015 0.00001 -0.00014 1.75997 D21 -0.34748 0.00001 -0.00011 0.00003 -0.00008 -0.34756 D22 -2.44006 -0.00000 -0.00017 0.00002 -0.00015 -2.44021 D23 -1.24447 -0.00000 0.00023 0.00004 0.00027 -1.24420 D24 2.93112 0.00001 0.00027 0.00006 0.00033 2.93145 D25 0.83855 -0.00000 0.00021 0.00005 0.00025 0.83880 D26 0.00824 -0.00000 0.00020 -0.00024 -0.00004 0.00820 D27 -3.08089 0.00000 -0.00005 0.00000 -0.00005 -3.08094 D28 -0.00670 0.00000 0.00008 -0.00004 0.00004 -0.00667 D29 -3.13869 0.00000 -0.00012 0.00010 -0.00003 -3.13872 D30 1.21110 -0.00000 0.00004 0.00013 0.00016 1.21127 D31 -0.89191 0.00001 0.00004 0.00025 0.00029 -0.89162 D32 -2.94951 0.00001 0.00005 0.00016 0.00021 -2.94930 D33 -2.99412 -0.00001 0.00006 0.00011 0.00017 -2.99394 D34 1.18606 0.00001 0.00007 0.00024 0.00030 1.18636 D35 -0.87155 0.00001 0.00008 0.00015 0.00022 -0.87133 D36 -0.88935 -0.00001 0.00009 0.00006 0.00015 -0.88920 D37 -2.99236 0.00000 0.00010 0.00018 0.00028 -2.99208 D38 1.23322 0.00001 0.00011 0.00009 0.00020 1.23342 D39 -0.06941 0.00000 0.00008 -0.00008 -0.00001 -0.06942 D40 -3.12466 0.00000 0.00009 -0.00002 0.00007 -3.12459 D41 1.95849 -0.00000 0.00003 -0.00014 -0.00010 1.95838 D42 -1.09676 -0.00000 0.00005 -0.00008 -0.00002 -1.09678 D43 -2.21198 -0.00001 -0.00044 0.00009 -0.00035 -2.21233 D44 1.01596 -0.00001 -0.00042 0.00015 -0.00027 1.01569 D45 0.10639 0.00001 0.00047 0.00009 0.00056 0.10696 D46 -3.02654 0.00001 0.00020 0.00017 0.00038 -3.02616 D47 -1.94214 0.00000 0.00056 0.00005 0.00061 -1.94153 D48 1.20811 0.00000 0.00029 0.00013 0.00042 1.20853 D49 2.24685 -0.00000 0.00092 -0.00015 0.00077 2.24762 D50 -0.88609 -0.00000 0.00065 -0.00007 0.00059 -0.88550 D51 -3.08708 0.00000 0.00000 0.00017 0.00017 -3.08692 D52 -0.00536 -0.00000 0.00015 0.00007 0.00022 -0.00514 D53 -0.02871 0.00000 -0.00002 0.00011 0.00009 -0.02862 D54 3.05301 0.00000 0.00014 0.00000 0.00014 3.05315 D55 0.03953 -0.00001 -0.00025 -0.00013 -0.00038 0.03916 D56 3.13495 -0.00001 -0.00017 -0.00017 -0.00034 3.13462 D57 -3.01718 -0.00001 -0.00023 -0.00005 -0.00029 -3.01747 D58 0.07824 -0.00001 -0.00015 -0.00009 -0.00025 0.07799 D59 3.13573 0.00000 -0.00012 0.00024 0.00012 3.13585 D60 -0.05105 0.00000 0.00021 -0.00007 0.00013 -0.05091 D61 0.05181 0.00000 -0.00027 0.00034 0.00007 0.05188 D62 -3.13497 0.00000 0.00006 0.00003 0.00009 -3.13488 D63 -3.10124 -0.00001 0.00010 -0.00031 -0.00021 -3.10144 D64 0.08240 -0.00000 -0.00018 -0.00008 -0.00026 0.08214 D65 0.08623 -0.00000 -0.00023 0.00001 -0.00022 0.08600 D66 -3.01332 -0.00000 -0.00051 0.00023 -0.00028 -3.01360 D67 -0.03785 0.00000 0.00006 0.00002 0.00008 -0.03777 D68 3.05955 0.00000 0.00036 -0.00022 0.00014 3.05969 D69 3.05008 0.00001 0.00021 -0.00000 0.00021 3.05029 D70 -0.04405 0.00000 0.00013 0.00003 0.00016 -0.04389 D71 0.08425 0.00001 -0.00056 0.00042 -0.00014 0.08411 D72 -3.11690 0.00001 -0.00027 0.00014 -0.00013 -3.11702 D73 -3.06588 0.00001 -0.00030 0.00034 0.00004 -3.06583 D74 0.01616 0.00000 -0.00001 0.00007 0.00006 0.01622 D75 0.00210 0.00000 -0.00034 0.00032 -0.00002 0.00208 D76 3.13354 -0.00000 -0.00012 0.00017 0.00004 3.13358 D77 -3.13204 -0.00000 -0.00018 0.00003 -0.00015 -3.13219 D78 -0.00060 -0.00000 0.00004 -0.00012 -0.00008 -0.00068 D79 -3.07783 -0.00001 -0.00103 -0.00030 -0.00133 -3.07916 D80 0.06447 -0.00001 -0.00102 -0.00028 -0.00130 0.06317 D81 0.07451 -0.00001 -0.00126 -0.00014 -0.00140 0.07310 D82 -3.06638 -0.00001 -0.00125 -0.00012 -0.00137 -3.06775 D83 -3.13860 0.00000 -0.00002 0.00001 -0.00001 -3.13861 D84 0.00832 -0.00000 -0.00010 -0.00000 -0.00011 0.00821 D85 0.00229 -0.00000 -0.00003 -0.00001 -0.00004 0.00225 D86 -3.13398 -0.00000 -0.00011 -0.00003 -0.00014 -3.13412 D87 3.13877 -0.00000 0.00002 -0.00002 0.00001 3.13877 D88 -0.00132 -0.00000 0.00000 -0.00001 -0.00001 -0.00133 D89 -0.00214 0.00000 0.00003 0.00000 0.00004 -0.00210 D90 3.14096 0.00000 0.00001 0.00001 0.00002 3.14098 D91 -0.00074 0.00000 0.00002 0.00000 0.00002 -0.00072 D92 -3.14081 -0.00000 -0.00001 -0.00000 -0.00002 -3.14082 D93 3.13564 0.00000 0.00009 0.00002 0.00012 3.13576 D94 -0.00443 0.00000 0.00007 0.00001 0.00008 -0.00435 D95 -0.00099 -0.00000 -0.00000 0.00000 -0.00000 -0.00099 D96 3.14100 -0.00000 -0.00002 -0.00000 -0.00002 3.14098 D97 3.13908 0.00000 0.00003 0.00001 0.00004 3.13912 D98 -0.00211 -0.00000 0.00001 0.00001 0.00001 -0.00210 D99 0.00114 0.00000 0.00000 -0.00001 -0.00000 0.00114 D100 -3.14125 -0.00000 0.00001 -0.00001 0.00000 -3.14125 D101 -3.14085 0.00000 0.00002 -0.00000 0.00002 -3.14083 D102 -0.00006 0.00000 0.00003 -0.00000 0.00003 -0.00003 D103 0.00043 -0.00000 -0.00002 0.00000 -0.00002 0.00042 D104 3.14050 -0.00000 0.00001 -0.00000 0.00000 3.14051 D105 -3.14036 -0.00000 -0.00002 0.00000 -0.00002 -3.14038 D106 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000046 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.004249 0.000006 NO RMS Displacement 0.000986 0.000004 NO Predicted change in Energy=-8.310324D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.227864 5.345061 7.760823 2 9 0 -0.188525 7.368454 1.401666 3 9 0 2.986590 10.101412 4.851198 4 8 0 2.748186 5.900441 5.089089 5 1 0 1.805203 5.709669 5.013698 6 7 0 4.881466 6.219577 1.539728 7 7 0 4.824834 8.228888 2.568095 8 7 0 4.701913 7.228527 3.468350 9 7 0 1.897029 7.718031 8.766780 10 7 0 -0.122802 9.166209 15.930250 11 6 0 4.933455 7.571533 1.431962 12 6 0 4.726173 6.042682 2.836407 13 6 0 4.432297 7.513919 4.852849 14 6 0 2.935217 7.293396 5.171662 15 6 0 2.055175 8.058574 4.142927 16 6 0 1.276921 7.348223 3.230087 17 6 0 0.558019 8.060124 2.287467 18 6 0 0.542985 9.451555 2.263332 19 6 0 1.346334 10.160356 3.141532 20 6 0 2.093348 9.444349 4.033610 21 6 0 2.580173 7.822204 6.499267 22 6 0 2.225645 7.106102 7.620012 23 6 0 1.792654 5.503589 9.372192 24 6 0 1.658369 6.849520 9.748930 25 6 0 1.279129 7.324235 11.084738 26 6 0 1.095599 6.438570 12.149539 27 6 0 0.734872 6.908206 13.398657 28 6 0 0.553739 8.279622 13.595977 29 6 0 0.737015 9.174314 12.537195 30 6 0 1.097246 8.694714 11.293053 31 6 0 0.180362 8.768738 14.884626 32 1 0 5.061605 8.084577 0.493335 33 1 0 4.631322 5.106515 3.358166 34 1 0 1.257628 6.269597 3.197891 35 1 0 -0.139105 9.937442 1.571664 36 1 0 2.588151 8.896275 6.618642 37 1 0 1.644046 4.629504 9.984470 38 1 0 1.236853 5.376119 12.015654 39 1 0 0.594535 6.220984 14.219626 40 1 0 0.596122 10.233387 12.694885 41 1 0 1.240633 9.375756 10.467648 42 1 0 4.710715 8.544635 5.035935 43 1 0 5.016011 6.850421 5.487387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097319 0.000000 3 F 5.627118 5.426756 0.000000 4 O 2.778010 4.937249 4.214450 0.000000 5 H 2.803262 4.446717 4.550768 0.965036 0.000000 6 N 6.819707 5.200365 5.442889 4.153397 4.668177 7 N 6.482679 5.218685 3.478225 4.011178 4.630941 8 N 5.300347 5.311041 3.620506 2.864901 3.617452 9 N 2.598536 7.662678 4.711627 4.189691 4.257649 10 N 9.320211 14.639535 11.545056 11.680692 11.611889 11 C 7.234077 5.126094 4.677792 4.576301 5.106988 12 C 5.565797 5.288707 4.853743 3.001207 3.658355 13 C 4.244971 5.769214 2.963982 2.344217 3.191052 14 C 3.316641 4.896557 2.826710 1.407879 1.951941 15 C 4.525720 3.609012 2.354223 2.456222 2.517555 16 C 5.044256 2.343302 3.623674 2.777874 2.478953 17 C 6.333843 1.349214 4.078913 4.160547 3.809520 18 C 7.065729 2.369997 3.618089 5.045615 4.812423 19 C 6.730677 3.630102 2.369994 4.889279 4.850173 20 C 5.542054 4.055048 1.377702 3.755281 3.871877 21 C 2.802121 5.818686 2.841847 2.389562 2.696349 22 C 1.766663 6.675693 4.149368 2.851708 2.986582 23 C 1.676618 8.422118 6.557808 4.406302 4.363381 24 C 2.557399 8.564878 6.027168 4.878787 4.872704 25 C 3.983170 9.793766 7.034569 6.335071 6.304054 26 C 4.662469 10.864181 8.382007 7.271215 7.207985 27 C 6.038015 12.041274 9.398183 8.609177 8.537542 28 C 6.742653 12.250812 9.257908 9.101826 9.045791 29 C 6.300757 11.318912 8.061926 8.380772 8.351514 30 C 4.997512 10.062391 6.859003 7.001623 6.988705 31 C 8.164704 13.560497 10.503362 10.524893 10.461033 32 H 8.267491 5.376036 5.231088 5.589572 6.056239 33 H 5.021643 5.672318 5.466560 2.678174 3.330395 34 H 4.755678 2.554460 4.517249 2.436119 1.977502 35 H 8.062146 2.575081 4.533453 6.083265 5.788091 36 H 3.747733 6.104179 2.175998 3.367516 3.652849 37 H 2.407794 9.193731 7.621987 5.176790 5.089332 38 H 4.368828 10.893018 8.758962 7.108892 7.032899 39 H 6.719460 12.893020 10.418593 9.386567 9.299261 40 H 7.134654 11.677342 8.200926 9.014097 8.995918 41 H 4.954597 9.394881 5.926167 6.578710 6.595794 42 H 4.881274 6.212396 2.330298 3.293343 4.059498 43 H 3.899792 6.636917 3.884872 2.490810 3.440201 6 7 8 9 10 6 N 0.000000 7 N 2.257892 0.000000 8 N 2.183989 1.351403 0.000000 9 N 7.961314 6.874352 6.015010 0.000000 10 N 15.518134 14.279526 13.503015 7.582364 0.000000 11 C 1.357240 1.317084 2.078014 7.939829 15.437262 12 C 1.317871 2.204818 1.343938 6.780868 14.307960 13 C 3.585227 2.425978 1.439090 4.667772 12.090814 14 C 4.258159 3.350278 2.454933 3.766035 11.340464 15 C 4.259869 3.190629 2.854690 4.639072 12.037916 16 C 4.138104 3.715036 3.435356 5.583570 12.905752 17 C 4.758038 4.279363 4.388382 6.625063 13.704468 18 C 5.458178 4.463410 4.867300 6.865375 13.686101 19 C 5.531065 4.019871 4.467924 6.157242 12.911158 20 C 4.938847 3.329579 3.469005 5.041984 12.104492 21 C 5.697491 4.545109 3.747091 2.370475 9.902316 22 C 6.693966 5.791227 4.835617 1.340717 8.878023 23 C 8.449905 7.932031 6.804009 2.298080 7.751895 24 C 8.841730 7.968284 6.989455 1.332625 6.837275 25 C 10.261790 9.269500 8.350687 2.431009 5.370034 26 C 11.267158 10.436307 9.433587 3.704372 4.818536 27 C 12.581838 11.652170 10.698178 4.843626 3.499020 28 C 12.974058 11.826201 10.994589 5.043903 2.587000 29 C 12.118219 10.816056 10.087143 4.205047 3.500310 30 C 10.750534 9.499306 8.738953 2.824114 4.818134 31 C 14.376540 13.174198 12.375299 6.440417 1.158974 32 H 2.146069 2.093207 3.116555 8.865596 16.320121 33 H 2.146671 3.226588 2.126043 6.599203 14.040659 34 H 3.985500 4.118304 3.585498 5.789587 13.130458 35 H 6.247373 5.343475 5.862687 7.800084 14.379293 36 H 6.182183 4.674943 4.144118 2.545663 9.701967 37 H 9.182750 8.836040 7.652796 3.329530 7.684773 38 H 11.123833 10.500871 9.407150 4.059011 5.615826 39 H 13.384976 12.557280 11.553165 5.802686 3.480683 40 H 12.606046 11.155802 10.536397 4.842457 3.481853 41 H 10.145191 8.750129 8.098223 2.464114 5.634082 42 H 4.202204 2.490573 2.046836 4.745451 11.934628 43 H 4.000010 3.234036 2.078011 4.608168 11.866914 11 12 13 14 15 11 C 0.000000 12 C 2.086340 0.000000 13 C 3.457882 2.513353 0.000000 14 C 4.249196 3.197691 1.546454 0.000000 15 C 3.983846 3.592360 2.539950 1.555078 0.000000 16 C 4.080852 3.709011 3.552071 2.553951 1.394115 17 C 4.484980 4.663145 4.678628 3.815432 2.384158 18 C 4.847874 5.426592 5.058338 4.340370 2.785677 19 C 4.742580 5.335884 4.410828 3.855573 2.433667 20 C 4.282781 4.465020 3.141400 2.574977 1.390604 21 C 5.592705 4.603104 2.497218 1.472491 2.425661 22 C 6.770585 5.501490 3.562698 2.555972 3.609208 23 C 8.785685 7.184194 5.606567 4.706730 5.825983 24 C 8.967689 7.605616 5.666366 4.772709 5.748612 25 C 10.324308 9.031028 6.986765 6.140688 7.023549 26 C 11.440244 10.003610 8.095159 7.266752 8.225024 27 C 12.699208 11.324343 9.331059 8.524865 9.419930 28 C 12.947840 11.755061 9.595405 8.809834 9.574097 29 C 11.979366 10.946497 8.686840 7.913345 8.570073 30 C 10.640448 9.576913 7.347997 6.543184 7.242003 31 C 14.317798 13.162650 10.967682 10.203309 10.927184 32 H 1.077339 3.125994 4.441514 5.199446 4.728512 33 H 3.142906 1.075936 2.840648 3.308774 3.995877 34 H 4.280799 3.494706 3.790218 2.785362 2.174768 35 H 5.598920 6.359219 6.126774 5.422400 3.867351 36 H 5.844402 5.198022 2.903413 2.187105 2.667390 37 H 9.623987 7.911472 6.513657 5.650359 6.786101 38 H 11.423626 9.842675 8.129380 7.307573 8.357335 39 H 13.571092 12.111147 10.204734 9.407151 10.346500 40 H 12.359262 11.480807 9.143811 8.409150 8.943972 41 H 9.926519 9.027415 6.721542 5.937618 6.511570 42 H 3.739673 3.331356 1.083242 2.176331 2.843520 43 H 4.119865 2.786421 1.087929 2.150724 3.468970 16 17 18 19 20 16 C 0.000000 17 C 1.382807 0.000000 18 C 2.428432 1.391721 0.000000 19 C 2.814383 2.400384 1.385281 0.000000 20 C 2.388712 2.705980 2.353203 1.366199 0.000000 21 C 3.551149 4.678137 4.974743 4.273605 2.991290 22 C 4.497793 5.668083 6.084942 5.491670 4.283361 23 C 6.433825 7.632399 8.227029 7.791393 6.642323 24 C 6.549009 7.638702 8.003053 7.397075 6.291838 25 C 7.854688 8.857398 9.104099 8.434609 7.407850 26 C 8.967551 10.008940 10.349906 9.749807 8.711975 27 C 10.192509 11.172141 11.423700 10.777707 9.797019 28 C 10.432745 11.310641 11.393086 10.651798 9.755299 29 C 9.499914 10.311662 10.279435 9.466891 8.615307 30 C 8.176597 9.044006 9.078320 8.285979 7.365710 31 C 11.791886 12.622724 12.644952 11.882607 11.039045 32 H 4.728199 4.847865 5.041770 5.012489 4.815919 33 H 4.036541 5.144123 6.065685 6.031532 5.070930 34 H 1.079279 2.127043 3.392487 3.892178 3.387610 35 H 3.385196 2.126659 1.086157 2.172718 3.359787 36 H 3.949442 4.855889 4.843529 3.902603 2.688421 37 H 7.290261 8.496614 9.169541 8.803678 7.667942 38 H 9.004276 10.114461 10.592376 10.082210 8.999839 39 H 11.068255 12.073118 12.385161 11.781681 10.788486 40 H 9.918168 10.631974 10.460947 9.583043 8.825076 41 H 7.516282 8.313375 8.234274 7.368768 6.490661 42 H 4.059979 5.003370 5.087220 4.185496 2.943594 43 H 4.395908 5.619303 6.096589 5.470396 4.169399 21 22 23 24 25 21 C 0.000000 22 C 1.376431 0.000000 23 C 3.774899 2.413641 0.000000 24 C 3.515131 2.218091 1.404099 0.000000 25 C 4.792414 3.598305 2.551720 1.467501 0.000000 26 C 6.003663 4.715847 3.012263 2.499702 1.397099 27 C 7.200146 5.971122 4.393663 3.765209 2.413196 28 C 7.394522 6.315424 5.204002 4.250315 2.783034 29 C 6.456160 5.538249 4.960428 3.745395 2.413775 30 C 5.093204 4.157908 3.789008 2.470610 1.398102 31 C 8.773212 7.728011 6.606634 5.678316 4.211060 32 H 6.503658 7.732375 9.807224 9.938482 11.272225 33 H 4.631274 5.286678 6.662147 7.260742 8.709500 34 H 3.880567 4.603472 6.244599 6.588856 7.957078 35 H 6.012485 7.084564 9.178180 8.923781 9.966886 36 H 1.080713 2.082996 4.441303 3.853881 4.912317 37 H 4.818330 3.473104 1.077494 2.232522 2.933484 38 H 6.182101 4.826201 2.704266 2.736170 2.159525 39 H 8.130842 6.855570 5.044577 4.638310 3.393133 40 H 6.938007 6.179773 5.902794 4.610594 3.394442 41 H 4.467207 3.772348 4.061826 2.659498 2.142667 42 H 2.683740 3.862953 6.046997 5.865369 7.060678 43 H 2.810974 3.521308 5.224528 5.425358 6.746786 26 27 28 29 30 26 C 0.000000 27 C 1.382381 0.000000 28 C 2.403179 1.397328 0.000000 29 C 2.786244 2.424328 1.398243 0.000000 30 C 2.413246 2.785048 2.402324 1.381185 0.000000 31 C 3.707835 2.444824 1.428026 2.446382 3.707499 32 H 12.421982 13.662057 13.857783 12.843060 11.520518 33 H 9.568905 10.919701 11.467697 10.768806 9.398260 34 H 8.954709 10.234096 10.613947 9.794439 8.452134 35 H 11.209730 12.240011 12.157817 11.026914 9.878175 36 H 6.233686 7.304496 7.293991 6.207518 4.910554 37 H 2.874202 4.204254 5.249297 5.290974 4.305498 38 H 1.080130 2.124141 3.375559 3.866281 3.399223 39 H 2.140950 1.079795 2.151416 3.401915 3.864826 40 H 3.866202 3.401672 2.151966 1.079978 2.140975 41 H 3.387750 3.864636 3.385229 2.139447 1.079663 42 H 8.252753 9.403209 9.519717 8.512091 7.227117 43 H 7.741028 8.995536 9.365027 8.567968 7.243196 31 32 33 34 35 31 C 0.000000 32 H 15.211965 0.000000 33 H 12.887288 4.154666 0.000000 34 H 11.999416 5.007895 3.572151 0.000000 35 H 13.367980 5.625236 7.020428 4.248360 0.000000 36 H 8.610470 6.655541 5.400697 4.513454 5.830433 37 H 6.579297 10.662968 7.284179 6.992631 10.105896 38 H 4.566950 12.438984 9.303075 8.862939 11.479367 39 H 2.665485 14.554681 11.640833 11.041771 13.203076 40 H 2.667024 13.169501 11.390434 10.312232 11.151421 41 H 4.582831 10.758899 8.959237 7.905560 9.019850 42 H 10.843018 4.579300 3.826471 4.525264 6.120607 43 H 10.741114 5.144490 2.778988 4.438986 7.172016 36 37 38 39 40 36 H 0.000000 37 H 5.515928 0.000000 38 H 6.583711 2.202033 0.000000 39 H 8.301002 4.644440 2.446193 0.000000 40 H 6.532747 6.312527 4.946205 4.292343 0.000000 41 H 4.106161 4.787809 4.288757 4.944427 2.472147 42 H 2.670935 7.015747 8.415682 10.328720 8.856709 43 H 3.370424 6.043705 7.685953 9.808039 9.106476 41 42 43 41 H 0.000000 42 H 6.498903 0.000000 43 H 6.740460 1.779713 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): 0.3357428 0.0584103 0.0556017 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 2821.9897503178 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 = 2821.9545598457 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= 0.001195 -0.000628 0.000278 Rot= 1.000000 0.000010 -0.000004 -0.000044 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2153. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2127 1832. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3189. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2831 1361. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675823 A.U. after 8 cycles NFock= 8 Conv=0.61D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 0.000006952 -0.000016856 -0.000017920 2 9 0.000000956 0.000011623 0.000008577 3 9 0.000001233 0.000014710 0.000009095 4 8 0.000002475 0.000022317 -0.000018533 5 1 -0.000004423 -0.000001549 0.000010758 6 7 0.000002550 -0.000006534 0.000024335 7 7 0.000005288 0.000015663 0.000005076 8 7 -0.000016085 0.000012123 0.000004330 9 7 -0.000007390 -0.000010403 -0.000001780 10 7 -0.000003025 -0.000003253 0.000002156 11 6 -0.000009825 -0.000013866 0.000012200 12 6 -0.000000305 -0.000014510 -0.000038377 13 6 0.000017364 -0.000007870 -0.000011043 14 6 0.000036723 -0.000024021 -0.000012463 15 6 -0.000023296 0.000010044 -0.000014052 16 6 -0.000007125 -0.000007103 0.000005319 17 6 0.000001799 -0.000020691 0.000005553 18 6 -0.000000602 0.000026782 0.000001014 19 6 0.000004920 -0.000010334 -0.000004970 20 6 -0.000013853 -0.000001695 -0.000006116 21 6 -0.000013650 0.000015667 0.000021777 22 6 -0.000010411 0.000023762 0.000010053 23 6 -0.000004158 0.000007854 0.000029075 24 6 0.000007141 -0.000006189 -0.000025788 25 6 0.000002488 -0.000011112 0.000002740 26 6 -0.000004514 0.000003226 0.000007222 27 6 0.000004390 -0.000012411 -0.000008257 28 6 -0.000007315 0.000008102 0.000011856 29 6 0.000004303 -0.000005991 -0.000007737 30 6 0.000003862 0.000012586 0.000010638 31 6 0.000018199 0.000001307 -0.000006197 32 1 -0.000002047 0.000001606 0.000003927 33 1 -0.000003349 0.000000194 -0.000004789 34 1 0.000003596 0.000004152 -0.000000697 35 1 0.000005487 0.000001654 0.000003407 36 1 0.000004668 -0.000006752 -0.000006031 37 1 0.000002459 0.000001588 -0.000003172 38 1 -0.000002255 0.000001453 0.000001063 39 1 0.000001151 0.000000124 -0.000000143 40 1 0.000003342 -0.000000232 0.000001796 41 1 0.000002815 -0.000002998 0.000000411 42 1 -0.000007280 -0.000009904 -0.000002316 43 1 -0.000003253 -0.000002261 -0.000001999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038377 RMS 0.000011225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032692 RMS 0.000006653 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 4 2 5 6 7 8 9 10 11 12 13 14 15 DE= -9.46D-08 DEPred=-8.31D-08 R= 1.14D+00 Trust test= 1.14D+00 RLast= 3.85D-03 DXMaxT set to 1.56D-01 ITU= 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00197 0.00506 0.00717 0.01102 0.01235 Eigenvalues --- 0.01246 0.01495 0.01632 0.01747 0.01835 Eigenvalues --- 0.01847 0.01898 0.02030 0.02097 0.02118 Eigenvalues --- 0.02126 0.02135 0.02182 0.02191 0.02204 Eigenvalues --- 0.02223 0.02225 0.02245 0.02255 0.02258 Eigenvalues --- 0.02260 0.02284 0.02356 0.02404 0.02437 Eigenvalues --- 0.02501 0.02538 0.02570 0.03276 0.04041 Eigenvalues --- 0.05460 0.05551 0.05938 0.06557 0.07687 Eigenvalues --- 0.08194 0.08513 0.09199 0.11953 0.12727 Eigenvalues --- 0.15832 0.15940 0.15960 0.16000 0.16002 Eigenvalues --- 0.16005 0.16010 0.16031 0.16077 0.16130 Eigenvalues --- 0.16231 0.17762 0.19523 0.21994 0.22048 Eigenvalues --- 0.22980 0.23023 0.23286 0.23609 0.23768 Eigenvalues --- 0.23800 0.24061 0.24896 0.24966 0.25034 Eigenvalues --- 0.25088 0.25359 0.25660 0.25877 0.26813 Eigenvalues --- 0.28004 0.28274 0.31923 0.33548 0.34789 Eigenvalues --- 0.34881 0.35072 0.35463 0.35703 0.35808 Eigenvalues --- 0.35877 0.35911 0.35947 0.36039 0.36147 Eigenvalues --- 0.36313 0.36394 0.36742 0.37209 0.39758 Eigenvalues --- 0.40970 0.41489 0.41931 0.42209 0.42954 Eigenvalues --- 0.43682 0.44894 0.45628 0.46142 0.46443 Eigenvalues --- 0.47056 0.47221 0.47359 0.47918 0.49183 Eigenvalues --- 0.49709 0.50561 0.52235 0.52480 0.54029 Eigenvalues --- 0.54142 0.54980 0.55047 0.57075 0.57848 Eigenvalues --- 0.60713 0.70205 1.28900 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.12075055D-07. 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. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.74027 -0.33370 -0.41714 -0.09205 0.10262 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00082090 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33851 0.00001 -0.00008 0.00007 -0.00002 3.33849 R2 3.16835 0.00002 0.00006 0.00001 0.00007 3.16842 R3 2.54965 -0.00001 0.00004 -0.00003 0.00002 2.54966 R4 2.60348 0.00001 -0.00006 0.00002 -0.00004 2.60344 R5 1.82365 0.00000 0.00004 -0.00001 0.00002 1.82368 R6 2.66051 -0.00002 -0.00012 -0.00000 -0.00012 2.66038 R7 2.56481 0.00000 -0.00002 0.00001 -0.00001 2.56480 R8 2.49042 -0.00003 0.00000 -0.00003 -0.00003 2.49039 R9 2.55378 -0.00001 0.00001 -0.00000 0.00000 2.55379 R10 2.48893 -0.00000 0.00001 -0.00001 0.00000 2.48893 R11 2.53968 0.00002 0.00002 0.00001 0.00003 2.53971 R12 2.71949 -0.00001 -0.00001 -0.00002 -0.00004 2.71945 R13 2.53359 -0.00001 0.00005 -0.00004 0.00001 2.53360 R14 2.51830 -0.00001 -0.00000 -0.00000 -0.00001 2.51829 R15 2.19014 0.00000 -0.00001 0.00001 -0.00000 2.19014 R16 2.03588 -0.00000 0.00000 -0.00000 -0.00000 2.03587 R17 2.03322 -0.00000 -0.00000 -0.00000 -0.00000 2.03322 R18 2.92237 -0.00000 0.00016 -0.00007 0.00009 2.92247 R19 2.04703 -0.00001 0.00001 -0.00002 -0.00001 2.04702 R20 2.05589 -0.00000 0.00001 -0.00001 0.00000 2.05589 R21 2.93867 0.00002 0.00009 0.00004 0.00013 2.93880 R22 2.78260 0.00002 -0.00008 0.00007 -0.00000 2.78260 R23 2.63449 -0.00001 0.00001 -0.00002 -0.00000 2.63449 R24 2.62786 0.00001 -0.00009 0.00005 -0.00004 2.62782 R25 2.61313 -0.00001 -0.00000 -0.00001 -0.00001 2.61312 R26 2.03954 -0.00000 -0.00001 -0.00001 -0.00001 2.03953 R27 2.62997 0.00001 -0.00002 0.00003 0.00000 2.62997 R28 2.61780 -0.00001 0.00001 -0.00003 -0.00002 2.61778 R29 2.05254 -0.00001 0.00000 -0.00001 -0.00001 2.05253 R30 2.58174 -0.00001 0.00007 -0.00004 0.00003 2.58177 R31 2.60108 0.00000 0.00001 0.00001 0.00002 2.60110 R32 2.04225 -0.00001 0.00001 -0.00002 -0.00001 2.04224 R33 2.65336 -0.00001 0.00003 -0.00004 -0.00001 2.65336 R34 2.03617 -0.00000 -0.00001 -0.00000 -0.00001 2.03616 R35 2.77318 0.00001 0.00003 0.00000 0.00003 2.77320 R36 2.64013 0.00000 0.00002 -0.00001 0.00001 2.64015 R37 2.64203 0.00001 0.00001 -0.00000 0.00001 2.64204 R38 2.61232 -0.00001 -0.00003 0.00001 -0.00002 2.61230 R39 2.04115 -0.00000 -0.00000 -0.00000 -0.00001 2.04114 R40 2.64057 0.00001 -0.00000 0.00001 0.00001 2.64058 R41 2.04052 -0.00000 0.00001 -0.00001 0.00000 2.04052 R42 2.64230 0.00000 -0.00001 0.00000 -0.00001 2.64229 R43 2.69858 -0.00001 0.00002 -0.00002 -0.00000 2.69858 R44 2.61006 -0.00001 -0.00001 -0.00000 -0.00001 2.61005 R45 2.04086 0.00000 0.00001 -0.00000 0.00001 2.04087 R46 2.04027 -0.00000 -0.00000 0.00000 -0.00000 2.04026 A1 1.55282 -0.00001 0.00002 -0.00002 0.00001 1.55283 A2 1.90708 0.00000 0.00001 0.00001 0.00002 1.90710 A3 1.78886 -0.00000 -0.00000 0.00001 0.00001 1.78887 A4 1.78512 -0.00002 0.00000 -0.00002 -0.00002 1.78511 A5 1.91588 0.00001 -0.00002 0.00002 0.00001 1.91589 A6 2.10730 -0.00001 0.00003 -0.00003 0.00000 2.10730 A7 2.25331 0.00001 -0.00005 0.00003 -0.00002 2.25329 A8 1.95716 0.00000 -0.00001 0.00000 -0.00001 1.95715 A9 2.01032 0.00001 0.00001 0.00001 0.00001 2.01033 A10 2.15088 -0.00000 -0.00000 0.00001 0.00001 2.15089 A11 2.12196 -0.00001 -0.00000 -0.00002 -0.00002 2.12194 A12 1.92447 -0.00000 0.00001 -0.00002 -0.00001 1.92446 A13 2.21970 -0.00000 -0.00003 0.00001 -0.00002 2.21969 A14 2.13901 0.00000 0.00002 0.00001 0.00003 2.13903 A15 1.92989 -0.00000 0.00006 -0.00003 0.00003 1.92992 A16 1.87879 0.00000 0.00004 -0.00001 0.00003 1.87882 A17 1.91735 0.00000 -0.00000 0.00001 0.00000 1.91735 A18 1.92800 -0.00000 -0.00009 0.00003 -0.00006 1.92794 A19 1.88830 -0.00000 -0.00006 0.00000 -0.00006 1.88824 A20 1.92178 0.00000 0.00005 0.00000 0.00005 1.92183 A21 1.83134 -0.00001 0.00007 -0.00011 -0.00004 1.83130 A22 1.95288 -0.00000 0.00002 -0.00009 -0.00007 1.95281 A23 1.95645 0.00001 0.00015 -0.00003 0.00012 1.95657 A24 1.91910 0.00002 -0.00019 0.00013 -0.00006 1.91904 A25 1.94774 0.00001 -0.00032 0.00021 -0.00011 1.94763 A26 1.85801 -0.00002 0.00025 -0.00010 0.00014 1.85815 A27 2.09250 -0.00002 -0.00007 -0.00007 -0.00014 2.09236 A28 2.12564 0.00001 -0.00004 0.00009 0.00005 2.12569 A29 2.06192 0.00000 0.00010 -0.00002 0.00009 2.06201 A30 2.06491 -0.00001 -0.00007 0.00002 -0.00005 2.06486 A31 2.13974 -0.00000 0.00003 -0.00005 -0.00002 2.13972 A32 2.07703 0.00001 0.00004 0.00002 0.00006 2.07708 A33 2.06154 0.00000 -0.00001 0.00002 0.00001 2.06154 A34 2.08883 -0.00001 -0.00005 0.00000 -0.00004 2.08879 A35 2.13194 0.00000 0.00006 -0.00002 0.00004 2.13198 A36 2.08783 -0.00000 -0.00005 0.00000 -0.00005 2.08778 A37 2.05452 0.00000 0.00009 -0.00002 0.00007 2.05459 A38 2.14003 -0.00000 -0.00004 0.00002 -0.00002 2.14001 A39 2.05204 0.00000 0.00006 0.00002 0.00008 2.05211 A40 2.03355 0.00001 0.00004 0.00006 0.00010 2.03365 A41 2.08525 -0.00001 0.00004 -0.00005 -0.00001 2.08523 A42 2.16348 -0.00000 -0.00008 -0.00000 -0.00008 2.16339 A43 2.22609 0.00000 -0.00006 0.00004 -0.00002 2.22607 A44 2.04286 -0.00001 0.00006 -0.00005 0.00001 2.04287 A45 2.01421 0.00001 0.00000 0.00001 0.00001 2.01422 A46 1.96828 -0.00000 0.00001 -0.00001 0.00001 1.96829 A47 2.19343 -0.00001 -0.00000 -0.00001 -0.00001 2.19342 A48 2.12014 0.00001 -0.00001 0.00001 0.00000 2.12014 A49 1.95339 -0.00000 -0.00004 0.00000 -0.00004 1.95336 A50 2.10044 0.00000 -0.00002 -0.00001 -0.00003 2.10041 A51 2.22933 0.00000 0.00006 0.00000 0.00006 2.22939 A52 1.99309 0.00001 0.00001 0.00002 0.00003 1.99312 A53 2.10171 -0.00001 -0.00002 -0.00002 -0.00004 2.10167 A54 2.18834 -0.00000 0.00000 0.00000 0.00001 2.18835 A55 2.12074 0.00001 0.00000 0.00003 0.00003 2.12077 A56 2.07869 -0.00001 0.00001 -0.00002 -0.00001 2.07868 A57 2.08376 -0.00000 -0.00002 -0.00000 -0.00002 2.08373 A58 2.10318 0.00000 0.00002 0.00000 0.00002 2.10320 A59 2.10820 0.00000 0.00000 0.00000 0.00000 2.10820 A60 2.07179 -0.00000 -0.00002 -0.00000 -0.00002 2.07177 A61 2.08846 0.00000 -0.00000 0.00001 0.00000 2.08847 A62 2.09984 0.00000 0.00000 0.00000 0.00001 2.09984 A63 2.09488 -0.00000 -0.00000 -0.00001 -0.00001 2.09488 A64 2.09912 -0.00000 -0.00000 -0.00001 -0.00001 2.09910 A65 2.09149 0.00000 0.00001 0.00000 0.00001 2.09150 A66 2.09258 0.00000 -0.00001 0.00001 0.00000 2.09258 A67 2.08758 0.00000 0.00001 0.00000 0.00001 2.08760 A68 2.09419 -0.00000 -0.00001 -0.00000 -0.00001 2.09418 A69 2.10142 -0.00000 -0.00001 0.00000 -0.00000 2.10141 A70 2.10426 0.00000 -0.00000 0.00001 0.00000 2.10427 A71 2.07961 -0.00000 0.00001 -0.00002 -0.00001 2.07960 A72 2.09931 0.00000 -0.00000 0.00001 0.00001 2.09932 A73 3.14207 -0.00001 0.00007 -0.00009 -0.00002 3.14206 A74 3.14144 -0.00001 0.00025 -0.00030 -0.00005 3.14139 D1 -0.00591 -0.00000 -0.00001 -0.00011 -0.00013 -0.00604 D2 3.08061 -0.00000 0.00004 -0.00017 -0.00013 3.08047 D3 0.00211 0.00000 0.00003 0.00013 0.00016 0.00227 D4 3.13699 0.00000 0.00013 0.00006 0.00019 3.13718 D5 -2.84774 -0.00001 -0.00114 -0.00001 -0.00115 -2.84889 D6 -0.76737 0.00000 -0.00132 0.00003 -0.00128 -0.76865 D7 1.31854 -0.00001 -0.00088 -0.00018 -0.00106 1.31747 D8 0.00309 0.00000 0.00003 0.00018 0.00021 0.00330 D9 3.13665 0.00000 -0.00000 -0.00001 -0.00002 3.13663 D10 -0.01122 -0.00000 -0.00003 -0.00012 -0.00015 -0.01137 D11 3.13339 -0.00000 -0.00000 -0.00003 -0.00003 3.13335 D12 -0.01280 0.00000 -0.00001 0.00007 0.00007 -0.01273 D13 -3.04119 -0.00000 0.00033 -0.00012 0.00021 -3.04098 D14 0.00601 -0.00000 -0.00002 -0.00016 -0.00018 0.00583 D15 -3.12770 0.00000 0.00002 0.00003 0.00005 -3.12766 D16 0.01590 0.00000 0.00003 0.00003 0.00006 0.01596 D17 -3.12854 -0.00000 -0.00000 -0.00005 -0.00006 -3.12860 D18 3.03205 0.00000 -0.00034 0.00024 -0.00010 3.03195 D19 -0.11239 0.00000 -0.00036 0.00015 -0.00021 -0.11261 D20 1.75997 0.00000 -0.00012 0.00018 0.00006 1.76003 D21 -0.34756 0.00000 -0.00008 0.00017 0.00009 -0.34747 D22 -2.44021 0.00000 -0.00015 0.00016 0.00001 -2.44020 D23 -1.24420 -0.00000 0.00028 -0.00005 0.00023 -1.24397 D24 2.93145 0.00000 0.00032 -0.00006 0.00026 2.93171 D25 0.83880 -0.00000 0.00025 -0.00007 0.00018 0.83899 D26 0.00820 -0.00000 -0.00001 0.00006 0.00006 0.00826 D27 -3.08094 0.00000 -0.00006 0.00012 0.00006 -3.08088 D28 -0.00667 0.00000 0.00003 0.00004 0.00007 -0.00660 D29 -3.13872 0.00000 -0.00004 0.00001 -0.00003 -3.13875 D30 1.21127 -0.00000 -0.00007 -0.00001 -0.00007 1.21119 D31 -0.89162 0.00000 -0.00004 0.00010 0.00006 -0.89156 D32 -2.94930 0.00000 -0.00002 0.00001 -0.00001 -2.94931 D33 -2.99394 -0.00000 -0.00003 -0.00002 -0.00005 -2.99400 D34 1.18636 0.00000 -0.00000 0.00009 0.00008 1.18644 D35 -0.87133 0.00000 0.00001 -0.00000 0.00001 -0.87132 D36 -0.88920 -0.00000 -0.00006 0.00000 -0.00006 -0.88926 D37 -2.99208 0.00000 -0.00003 0.00011 0.00007 -2.99201 D38 1.23342 0.00000 -0.00002 0.00002 0.00000 1.23342 D39 -0.06942 -0.00000 0.00005 -0.00013 -0.00008 -0.06950 D40 -3.12459 -0.00000 0.00018 -0.00020 -0.00002 -3.12460 D41 1.95838 -0.00001 0.00003 -0.00023 -0.00021 1.95818 D42 -1.09678 -0.00001 0.00016 -0.00030 -0.00014 -1.09693 D43 -2.21233 0.00000 -0.00031 0.00003 -0.00028 -2.21261 D44 1.01569 0.00000 -0.00018 -0.00004 -0.00022 1.01547 D45 0.10696 0.00000 0.00049 -0.00011 0.00038 0.10734 D46 -3.02616 0.00000 0.00032 0.00001 0.00033 -3.02583 D47 -1.94153 0.00001 0.00052 -0.00010 0.00042 -1.94112 D48 1.20853 0.00001 0.00035 0.00002 0.00037 1.20890 D49 2.24762 -0.00001 0.00078 -0.00032 0.00046 2.24808 D50 -0.88550 -0.00001 0.00061 -0.00019 0.00042 -0.88508 D51 -3.08692 0.00000 0.00020 -0.00001 0.00019 -3.08673 D52 -0.00514 -0.00000 0.00025 -0.00010 0.00015 -0.00499 D53 -0.02862 0.00000 0.00006 0.00007 0.00012 -0.02850 D54 3.05315 -0.00000 0.00012 -0.00003 0.00009 3.05324 D55 0.03916 -0.00001 -0.00034 -0.00003 -0.00037 0.03879 D56 3.13462 -0.00001 -0.00037 -0.00003 -0.00040 3.13422 D57 -3.01747 -0.00001 -0.00020 -0.00010 -0.00030 -3.01776 D58 0.07799 -0.00001 -0.00023 -0.00009 -0.00033 0.07767 D59 3.13585 0.00000 0.00017 -0.00013 0.00004 3.13589 D60 -0.05091 0.00000 0.00015 -0.00001 0.00014 -0.05077 D61 0.05188 0.00000 0.00011 -0.00003 0.00008 0.05196 D62 -3.13488 0.00000 0.00009 0.00008 0.00018 -3.13471 D63 -3.10144 -0.00000 -0.00023 0.00009 -0.00013 -3.10158 D64 0.08214 -0.00000 -0.00029 0.00008 -0.00021 0.08192 D65 0.08600 -0.00000 -0.00021 -0.00002 -0.00023 0.08577 D66 -3.01360 -0.00000 -0.00027 -0.00004 -0.00031 -3.01392 D67 -0.03777 0.00000 0.00005 -0.00000 0.00005 -0.03773 D68 3.05969 0.00000 0.00012 0.00002 0.00013 3.05982 D69 3.05029 0.00000 0.00014 0.00007 0.00021 3.05050 D70 -0.04389 0.00000 0.00018 0.00006 0.00024 -0.04365 D71 0.08411 0.00001 -0.00017 0.00025 0.00007 0.08419 D72 -3.11702 0.00000 -0.00012 0.00019 0.00007 -3.11696 D73 -3.06583 0.00000 -0.00000 0.00012 0.00012 -3.06571 D74 0.01622 0.00000 0.00005 0.00006 0.00012 0.01633 D75 0.00208 -0.00000 -0.00004 -0.00013 -0.00017 0.00191 D76 3.13358 -0.00000 0.00003 -0.00010 -0.00007 3.13352 D77 -3.13219 -0.00000 -0.00015 -0.00005 -0.00020 -3.13238 D78 -0.00068 -0.00000 -0.00008 -0.00001 -0.00009 -0.00078 D79 -3.07916 -0.00001 -0.00133 -0.00014 -0.00147 -3.08063 D80 0.06317 -0.00001 -0.00130 -0.00013 -0.00143 0.06174 D81 0.07310 -0.00001 -0.00141 -0.00017 -0.00158 0.07153 D82 -3.06775 -0.00001 -0.00137 -0.00017 -0.00154 -3.06929 D83 -3.13861 0.00000 -0.00001 0.00002 0.00000 -3.13860 D84 0.00821 -0.00000 -0.00011 0.00000 -0.00011 0.00811 D85 0.00225 -0.00000 -0.00005 0.00001 -0.00003 0.00221 D86 -3.13412 -0.00000 -0.00014 -0.00000 -0.00014 -3.13426 D87 3.13877 -0.00000 0.00001 -0.00001 -0.00000 3.13877 D88 -0.00133 -0.00000 -0.00001 -0.00001 -0.00002 -0.00135 D89 -0.00210 0.00000 0.00004 -0.00001 0.00003 -0.00206 D90 3.14098 0.00000 0.00002 -0.00001 0.00002 3.14100 D91 -0.00072 -0.00000 0.00002 -0.00001 0.00001 -0.00070 D92 -3.14082 -0.00000 -0.00001 -0.00001 -0.00002 -3.14084 D93 3.13576 0.00000 0.00012 0.00000 0.00012 3.13588 D94 -0.00435 0.00000 0.00008 0.00001 0.00009 -0.00426 D95 -0.00099 0.00000 0.00000 0.00001 0.00001 -0.00098 D96 3.14098 0.00000 -0.00002 0.00002 -0.00000 3.14097 D97 3.13912 0.00000 0.00004 0.00000 0.00004 3.13916 D98 -0.00210 0.00000 0.00002 0.00001 0.00003 -0.00207 D99 0.00114 -0.00000 -0.00000 -0.00001 -0.00001 0.00113 D100 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14124 D101 -3.14083 -0.00000 0.00002 -0.00002 0.00000 -3.14082 D102 -0.00003 -0.00000 0.00002 -0.00001 0.00002 -0.00001 D103 0.00042 0.00000 -0.00002 0.00000 -0.00001 0.00040 D104 3.14051 0.00000 0.00000 0.00000 0.00001 3.14051 D105 -3.14038 -0.00000 -0.00002 -0.00000 -0.00003 -3.14040 D106 -0.00029 -0.00000 -0.00000 -0.00000 -0.00001 -0.00030 Item Value Threshold Converged? Maximum Force 0.000033 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.004057 0.000006 NO RMS Displacement 0.000821 0.000004 NO Predicted change in Energy=-5.384605D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.228563 5.345078 7.761055 2 9 0 -0.187796 7.367943 1.400694 3 9 0 2.985353 10.101721 4.851464 4 8 0 2.747822 5.900577 5.088922 5 1 0 1.804782 5.709669 5.014444 6 7 0 4.881377 6.219880 1.539931 7 7 0 4.824797 8.229159 2.568377 8 7 0 4.701731 7.228762 3.468575 9 7 0 1.896743 7.717980 8.766850 10 7 0 -0.122743 9.166188 15.930378 11 6 0 4.933336 7.571835 1.432217 12 6 0 4.725921 6.042929 2.836570 13 6 0 4.431887 7.514092 4.853022 14 6 0 2.934731 7.293474 5.171655 15 6 0 2.054812 8.058622 4.142688 16 6 0 1.277002 7.348046 3.229649 17 6 0 0.558384 8.059775 2.286690 18 6 0 0.543305 9.451201 2.262267 19 6 0 1.346163 10.160151 3.140777 20 6 0 2.092791 9.444381 4.033391 21 6 0 2.579648 7.822264 6.499255 22 6 0 2.225534 7.106097 7.620103 23 6 0 1.793621 5.503537 9.372544 24 6 0 1.658632 6.849443 9.749107 25 6 0 1.279342 7.324152 11.084918 26 6 0 1.094669 6.438407 12.149462 27 6 0 0.733919 6.908054 13.398557 28 6 0 0.553890 8.279582 13.596143 29 6 0 0.738286 9.174351 12.537625 30 6 0 1.098531 8.694740 11.293496 31 6 0 0.180488 8.768722 14.884773 32 1 0 5.061608 8.084920 0.493629 33 1 0 4.631005 5.106732 3.358261 34 1 0 1.257904 6.269419 3.197580 35 1 0 -0.138348 9.936984 1.570106 36 1 0 2.587270 8.896339 6.618551 37 1 0 1.645707 4.629423 9.984940 38 1 0 1.234943 5.375856 12.015369 39 1 0 0.592683 6.220759 14.219313 40 1 0 0.598247 10.233511 12.695517 41 1 0 1.242780 9.375849 10.468299 42 1 0 4.710171 8.544820 5.036204 43 1 0 5.015507 6.850579 5.487634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.098237 0.000000 3 F 5.627087 5.426807 0.000000 4 O 2.778220 4.937008 4.214549 0.000000 5 H 2.802925 4.447407 4.550872 0.965048 0.000000 6 N 6.819464 5.199419 5.443331 4.153233 4.668832 7 N 6.482459 5.218359 3.478869 4.011143 4.631583 8 N 5.300021 5.310648 3.621082 2.864849 3.617965 9 N 2.598536 7.663425 4.711427 4.189802 4.257032 10 N 9.320265 14.640684 11.544601 11.680818 11.611223 11 C 7.233840 5.125287 4.678270 4.576141 5.107628 12 C 5.565461 5.287913 4.854191 3.001038 3.658859 13 C 4.244516 5.769004 2.964505 2.344174 3.191188 14 C 3.316612 4.896516 2.826896 1.407814 1.951907 15 C 4.526157 3.608997 2.354256 2.456172 2.517947 16 C 5.044898 2.343311 3.623738 2.777656 2.479582 17 C 6.334647 1.349224 4.078945 4.160322 3.810138 18 C 7.066613 2.369975 3.618109 5.045474 4.812989 19 C 6.731310 3.630061 2.369980 4.889160 4.850542 20 C 5.542400 4.055091 1.377682 3.755231 3.872143 21 C 2.802116 5.818975 2.841784 2.389603 2.695949 22 C 1.766653 6.676359 4.149272 2.851831 2.986051 23 C 1.676657 8.423326 6.557720 4.406536 4.362987 24 C 2.557398 8.565871 6.026974 4.878935 4.872113 25 C 3.983192 9.794826 7.034296 6.335217 6.303436 26 C 4.662531 10.864841 8.381846 7.271410 7.207205 27 C 6.038069 12.042001 9.397940 8.609347 8.536758 28 C 6.742706 12.251945 9.257517 9.101967 9.045150 29 C 6.300784 11.320423 8.061415 8.380872 8.351030 30 C 4.997534 10.063924 6.858533 7.001732 6.988272 31 C 8.164760 13.561645 10.502926 10.525025 10.460379 32 H 8.267307 5.375227 5.231543 5.589425 6.056938 33 H 5.021269 5.671507 5.466969 2.678013 3.330767 34 H 4.756248 2.554526 4.517295 2.435790 1.978229 35 H 8.063233 2.575095 4.533426 6.083143 5.788732 36 H 3.747724 6.104344 2.175780 3.367511 3.652439 37 H 2.407809 9.195135 7.621895 5.177015 5.089015 38 H 4.368914 10.893297 8.758954 7.109135 7.032005 39 H 6.719525 12.893494 10.418414 9.386756 9.298388 40 H 7.134677 11.679143 8.200294 9.014171 8.995541 41 H 4.954599 9.396792 5.925563 6.578782 6.595549 42 H 4.880732 6.212250 2.330894 3.293267 4.059536 43 H 3.898979 6.636649 3.885378 2.490756 3.440107 6 7 8 9 10 6 N 0.000000 7 N 2.257899 0.000000 8 N 2.183983 1.351406 0.000000 9 N 7.961200 6.874291 6.014899 0.000000 10 N 15.517954 14.279329 13.502804 7.582332 0.000000 11 C 1.357234 1.317086 2.078002 7.939717 15.437052 12 C 1.317858 2.204837 1.343954 6.780728 14.307763 13 C 3.585192 2.425964 1.439070 4.667609 12.090570 14 C 4.258104 3.350360 2.454987 3.766039 11.340429 15 C 4.259670 3.190667 2.854694 4.639385 12.038192 16 C 4.137563 3.714901 3.435125 5.584042 12.906333 17 C 4.757219 4.279056 4.388025 6.625746 13.705412 18 C 5.457295 4.462988 4.866921 6.866255 13.687297 19 C 5.530478 4.019610 4.467699 6.157925 12.911991 20 C 4.938721 3.329698 3.469086 5.042275 12.104721 21 C 5.697410 4.545114 3.747066 2.370490 9.902279 22 C 6.693831 5.791146 4.835472 1.340721 8.878009 23 C 8.449687 7.931818 6.803702 2.298099 7.751945 24 C 8.841550 7.968131 6.989237 1.332622 6.837303 25 C 10.261620 9.269346 8.350481 2.430993 5.370048 26 C 11.267167 10.436371 9.433629 3.704415 4.818527 27 C 12.581813 11.652185 10.698175 4.843640 3.499022 28 C 12.973887 11.826022 10.994382 5.043879 2.586997 29 C 12.117895 10.815677 10.086719 4.204971 3.500315 30 C 10.750204 9.498923 8.738509 2.824030 4.818137 31 C 14.376361 13.174003 12.375084 6.440386 1.158973 32 H 2.146068 2.093194 3.116540 8.865506 16.319921 33 H 2.146650 3.226612 2.126072 6.599064 14.040492 34 H 3.984948 4.118155 3.585209 5.789923 13.130940 35 H 6.246232 5.342847 5.862169 7.801199 14.380951 36 H 6.182131 4.674994 4.144166 2.545691 9.701912 37 H 9.182445 8.835730 7.652376 3.329556 7.684913 38 H 11.124013 10.501145 9.407421 4.059113 5.615801 39 H 13.385052 12.557419 11.553299 5.802723 3.480680 40 H 12.605615 11.155273 10.535823 4.842356 3.481857 41 H 10.144717 8.749544 8.097560 2.463966 5.634085 42 H 4.202211 2.490572 2.046837 4.745183 11.934244 43 H 4.000016 3.234025 2.077999 4.607855 11.866531 11 12 13 14 15 11 C 0.000000 12 C 2.086332 0.000000 13 C 3.457845 2.513336 0.000000 14 C 4.249153 3.197631 1.546504 0.000000 15 C 3.983656 3.592184 2.539994 1.555147 0.000000 16 C 4.080395 3.708488 3.551931 2.553905 1.394112 17 C 4.484241 4.662445 4.678446 3.815399 2.384120 18 C 4.846996 5.425902 5.058208 4.340420 2.785662 19 C 4.741980 5.335431 4.410794 3.855626 2.433605 20 C 4.282666 4.464933 3.141525 2.575055 1.390581 21 C 5.592624 4.603019 2.497167 1.472489 2.425845 22 C 6.770453 5.501313 3.562470 2.555967 3.609552 23 C 8.785469 7.183891 5.606145 4.706748 5.826498 24 C 8.967508 7.605387 5.666071 4.772700 5.749001 25 C 10.324130 9.030819 6.986498 6.140679 7.023914 26 C 11.440252 10.003617 8.095194 7.266826 8.225290 27 C 12.699174 11.324315 9.331046 8.524907 9.420174 28 C 12.947646 11.754866 9.595155 8.809813 9.574414 29 C 11.979007 10.946119 8.686327 7.913254 8.570476 30 C 10.640088 9.576516 7.347442 6.543097 7.242457 31 C 14.317590 13.162451 10.967430 10.203278 10.927476 32 H 1.077338 3.125985 4.441475 5.199415 4.728334 33 H 3.142894 1.075935 2.840659 3.308714 3.995717 34 H 4.280373 3.494105 3.789969 2.785213 2.174750 35 H 5.597761 6.358357 6.126581 5.422464 3.867347 36 H 5.844348 5.197996 2.903500 2.187102 2.667429 37 H 9.623688 7.911063 6.513117 5.650351 6.786655 38 H 11.423815 9.842879 8.129681 7.307733 8.357543 39 H 13.571165 12.111240 10.204882 9.407233 10.346687 40 H 12.358780 11.480309 9.143126 8.409011 8.944418 41 H 9.925999 9.026845 6.720706 5.937460 6.512130 42 H 3.739682 3.331380 1.083234 2.176327 2.843534 43 H 4.119875 2.786449 1.087931 2.150727 3.469000 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428456 1.391722 0.000000 19 C 2.814359 2.400342 1.385269 0.000000 20 C 2.388751 2.706012 2.353260 1.366214 0.000000 21 C 3.551351 4.678421 4.975157 4.273941 2.991451 22 C 4.498259 5.668702 6.085706 5.492258 4.283655 23 C 6.434615 7.633446 8.228207 7.792252 6.642764 24 C 6.549625 7.639576 8.004116 7.397868 6.292187 25 C 7.855306 8.858315 9.105233 8.435445 7.408179 26 C 8.967929 10.009531 10.350727 9.750437 8.712218 27 C 10.192901 11.172774 11.424574 10.778359 9.797236 28 C 10.433353 11.311590 11.394277 10.652648 9.755573 29 C 9.500738 10.312920 10.280936 9.467949 8.615660 30 C 8.177474 9.045303 9.079847 8.287073 7.366115 31 C 11.792480 12.623673 12.646149 11.883447 11.039290 32 H 4.727793 4.847135 5.040819 5.011837 4.815799 33 H 4.036009 5.143440 6.065056 6.031131 5.070851 34 H 1.079272 2.127069 3.392521 3.892148 3.387624 35 H 3.385247 2.126697 1.086151 2.172691 3.359823 36 H 3.949516 4.856052 4.843849 3.902881 2.688478 37 H 7.291146 8.497802 9.170851 8.804615 7.668419 38 H 9.004453 10.114759 10.592913 10.082670 9.000043 39 H 11.068504 12.073552 12.385845 11.782211 10.788655 40 H 9.919137 10.633457 10.462683 9.584248 8.825464 41 H 7.517394 8.314997 8.236134 7.370101 6.491168 42 H 4.059872 5.003242 5.087143 4.185509 2.943726 43 H 4.395724 5.619087 6.096459 5.470383 4.169521 21 22 23 24 25 21 C 0.000000 22 C 1.376442 0.000000 23 C 3.774934 2.413669 0.000000 24 C 3.515138 2.218087 1.404096 0.000000 25 C 4.792413 3.598301 2.551734 1.467515 0.000000 26 C 6.003754 4.715905 3.012273 2.499741 1.397105 27 C 7.200199 5.971153 4.393679 3.765238 2.413203 28 C 7.394501 6.315419 5.204051 4.250345 2.783051 29 C 6.456057 5.538195 4.960478 3.745406 2.413780 30 C 5.093100 4.157853 3.789061 2.470622 1.398109 31 C 8.773179 7.727999 6.606686 5.678345 4.211076 32 H 6.503588 7.732272 9.807059 9.938336 11.272076 33 H 4.631201 5.286497 6.661817 7.260507 8.709296 34 H 3.880643 4.603808 6.245298 6.589349 7.957577 35 H 6.012990 7.085501 9.179651 8.925139 9.968369 36 H 1.080706 2.083008 4.441335 3.853898 4.912319 37 H 4.818349 3.473121 1.077489 2.232549 2.933554 38 H 6.182286 4.826320 2.704246 2.736222 2.159529 39 H 8.130938 6.855626 5.044584 4.638343 3.393141 40 H 6.937847 6.179693 5.902857 4.610603 3.394449 41 H 4.467008 3.772241 4.061885 2.659492 2.142666 42 H 2.683605 3.862626 6.046446 5.864951 7.060281 43 H 2.810864 3.520889 5.223753 5.424829 6.746317 26 27 28 29 30 26 C 0.000000 27 C 1.382370 0.000000 28 C 2.403175 1.397334 0.000000 29 C 2.786228 2.424320 1.398239 0.000000 30 C 2.413240 2.785044 2.402326 1.381181 0.000000 31 C 3.707832 2.444833 1.428025 2.446380 3.707498 32 H 12.421999 13.662030 13.857607 12.842734 11.520199 33 H 9.568921 10.919688 11.467522 10.768450 9.397879 34 H 8.954965 10.234371 10.614448 9.795156 8.452895 35 H 11.210849 12.241222 12.159430 11.028897 9.880150 36 H 6.233799 7.304565 7.293956 6.207372 4.910407 37 H 2.874234 4.204319 5.249430 5.291123 4.305639 38 H 1.080126 2.124115 3.375545 3.866262 3.399220 39 H 2.140945 1.079797 2.151418 3.401909 3.864825 40 H 3.866189 3.401667 2.151960 1.079981 2.140972 41 H 3.387744 3.864630 3.385229 2.139445 1.079661 42 H 8.252713 9.403113 9.519326 8.511375 7.226349 43 H 7.740982 8.995443 9.364613 8.567200 7.242352 31 32 33 34 35 31 C 0.000000 32 H 15.211770 0.000000 33 H 12.887116 4.154653 0.000000 34 H 11.999909 5.007550 3.571480 0.000000 35 H 13.369624 5.623921 7.019656 4.248438 0.000000 36 H 8.610418 6.655481 5.400691 4.513420 5.830843 37 H 6.579440 10.662730 7.283729 6.993442 10.107546 38 H 4.566935 12.439167 9.303289 8.862978 11.480128 39 H 2.665494 14.554751 11.640943 11.041897 13.204059 40 H 2.667015 13.169058 11.389967 10.313097 11.153711 41 H 4.582827 10.758438 8.958687 7.906547 9.022207 42 H 10.842623 4.579301 3.826514 4.525056 6.120465 43 H 10.740712 5.144493 2.779042 4.438656 7.171830 36 37 38 39 40 36 H 0.000000 37 H 5.515948 0.000000 38 H 6.583937 2.201938 0.000000 39 H 8.301125 4.644472 2.446166 0.000000 40 H 6.532515 6.312701 4.946190 4.292338 0.000000 41 H 4.105867 4.787959 4.288756 4.944424 2.472146 42 H 2.670973 7.015074 8.415954 10.328817 8.855771 43 H 3.370526 6.042751 7.686273 9.808173 9.105492 41 42 43 41 H 0.000000 42 H 6.497774 0.000000 43 H 6.739250 1.779739 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): 0.3357739 0.0584073 0.0555992 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 2821.9793154420 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 = 2821.9441245627 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= 0.001306 -0.000606 0.000247 Rot= 1.000000 0.000009 -0.000002 -0.000047 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 82. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2671 235. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1006. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2422 1995. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675829 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 0.000012583 -0.000020463 0.000001343 2 9 0.000003846 0.000010047 0.000010317 3 9 0.000016023 0.000008525 0.000009461 4 8 -0.000011431 -0.000013591 0.000000813 5 1 0.000004166 0.000000987 0.000001130 6 7 -0.000022159 -0.000008052 0.000010986 7 7 -0.000016766 0.000004930 0.000001682 8 7 -0.000019264 0.000003107 -0.000000550 9 7 0.000000624 -0.000015113 -0.000013654 10 7 -0.000002363 -0.000000856 0.000006334 11 6 0.000023772 -0.000002417 0.000011192 12 6 0.000015550 -0.000005946 -0.000026265 13 6 -0.000003547 -0.000011974 -0.000002997 14 6 0.000046680 0.000023111 -0.000024845 15 6 -0.000009150 -0.000011017 0.000010277 16 6 -0.000005150 0.000009708 0.000000829 17 6 -0.000008802 -0.000018807 -0.000013325 18 6 0.000006642 0.000020574 0.000006992 19 6 0.000009486 -0.000007490 0.000007864 20 6 -0.000027160 0.000004610 -0.000025273 21 6 -0.000020172 -0.000001631 0.000022791 22 6 -0.000016455 0.000035573 0.000008004 23 6 -0.000009116 0.000013649 0.000003084 24 6 0.000007830 -0.000009112 -0.000004991 25 6 0.000002400 -0.000007556 0.000004335 26 6 -0.000001119 0.000000113 -0.000004510 27 6 0.000001552 -0.000005396 0.000001778 28 6 -0.000004900 0.000003953 0.000010879 29 6 0.000002715 0.000000796 -0.000004758 30 6 0.000005047 0.000004238 0.000005969 31 6 0.000015653 -0.000002518 -0.000010417 32 1 -0.000003412 0.000000489 0.000002008 33 1 -0.000004326 0.000001822 -0.000002381 34 1 0.000003602 0.000003400 0.000002455 35 1 0.000000206 -0.000001687 0.000002789 36 1 0.000003336 -0.000004157 -0.000005210 37 1 0.000001317 -0.000000674 -0.000002331 38 1 -0.000002170 0.000001279 0.000001359 39 1 0.000001413 0.000000390 -0.000001416 40 1 0.000003800 -0.000001883 0.000001167 41 1 0.000002558 -0.000001816 0.000000551 42 1 -0.000001738 -0.000001805 -0.000002671 43 1 -0.000001602 0.000002658 -0.000000791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046680 RMS 0.000011018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019709 RMS 0.000005390 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 4 2 5 6 7 8 9 10 11 12 13 14 15 16 DE= -5.49D-08 DEPred=-5.38D-08 R= 1.02D+00 Trust test= 1.02D+00 RLast= 4.02D-03 DXMaxT set to 1.56D-01 ITU= 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00160 0.00476 0.00637 0.01124 0.01244 Eigenvalues --- 0.01264 0.01526 0.01624 0.01711 0.01838 Eigenvalues --- 0.01850 0.01900 0.02063 0.02098 0.02118 Eigenvalues --- 0.02124 0.02133 0.02182 0.02192 0.02193 Eigenvalues --- 0.02225 0.02225 0.02247 0.02256 0.02258 Eigenvalues --- 0.02271 0.02280 0.02361 0.02409 0.02442 Eigenvalues --- 0.02497 0.02547 0.02573 0.03857 0.04533 Eigenvalues --- 0.05466 0.05547 0.06037 0.06445 0.07721 Eigenvalues --- 0.08180 0.08385 0.09215 0.12004 0.12742 Eigenvalues --- 0.15832 0.15905 0.15951 0.16000 0.16002 Eigenvalues --- 0.16005 0.16014 0.16029 0.16080 0.16137 Eigenvalues --- 0.16213 0.17807 0.19623 0.22029 0.22138 Eigenvalues --- 0.22996 0.23207 0.23468 0.23602 0.23780 Eigenvalues --- 0.23816 0.24110 0.24862 0.24972 0.25042 Eigenvalues --- 0.25144 0.25421 0.25651 0.25871 0.27136 Eigenvalues --- 0.27957 0.29000 0.32010 0.33643 0.34830 Eigenvalues --- 0.34881 0.35155 0.35486 0.35725 0.35808 Eigenvalues --- 0.35878 0.35934 0.35947 0.36052 0.36135 Eigenvalues --- 0.36316 0.36415 0.36700 0.37394 0.39978 Eigenvalues --- 0.40966 0.41421 0.42216 0.42863 0.42958 Eigenvalues --- 0.43584 0.45210 0.45647 0.46159 0.46479 Eigenvalues --- 0.47091 0.47261 0.47366 0.47942 0.49262 Eigenvalues --- 0.49832 0.50702 0.52324 0.52484 0.53999 Eigenvalues --- 0.54258 0.54708 0.55382 0.57053 0.57873 Eigenvalues --- 0.60680 0.67464 1.29002 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-6.38630075D-08. 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. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.27087 0.10280 -0.41288 0.03921 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00054723 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33849 0.00002 -0.00002 0.00006 0.00004 3.33853 R2 3.16842 0.00000 0.00004 0.00000 0.00004 3.16847 R3 2.54966 -0.00001 0.00002 -0.00003 -0.00001 2.54965 R4 2.60344 0.00002 -0.00003 0.00003 0.00001 2.60345 R5 1.82368 -0.00001 0.00002 -0.00001 0.00001 1.82369 R6 2.66038 0.00001 -0.00007 0.00004 -0.00003 2.66035 R7 2.56480 0.00000 -0.00001 0.00001 -0.00000 2.56480 R8 2.49039 -0.00002 -0.00001 -0.00003 -0.00003 2.49036 R9 2.55379 -0.00001 0.00001 -0.00001 -0.00001 2.55378 R10 2.48893 -0.00000 0.00000 -0.00001 -0.00000 2.48893 R11 2.53971 0.00001 0.00001 0.00002 0.00003 2.53974 R12 2.71945 -0.00001 -0.00002 -0.00001 -0.00003 2.71942 R13 2.53360 -0.00002 0.00002 -0.00003 -0.00002 2.53358 R14 2.51829 -0.00000 -0.00000 -0.00001 -0.00001 2.51828 R15 2.19014 0.00001 -0.00000 0.00000 0.00000 2.19014 R16 2.03587 -0.00000 0.00000 -0.00000 -0.00000 2.03587 R17 2.03322 -0.00000 -0.00000 -0.00000 -0.00000 2.03322 R18 2.92247 -0.00002 0.00007 -0.00008 -0.00001 2.92246 R19 2.04702 -0.00000 -0.00001 0.00000 -0.00000 2.04701 R20 2.05589 -0.00000 0.00001 -0.00001 -0.00000 2.05589 R21 2.93880 -0.00000 0.00006 -0.00002 0.00004 2.93885 R22 2.78260 0.00002 -0.00002 0.00005 0.00003 2.78263 R23 2.63449 -0.00001 -0.00000 -0.00000 -0.00000 2.63449 R24 2.62782 0.00001 -0.00003 0.00001 -0.00003 2.62779 R25 2.61312 -0.00000 -0.00000 0.00000 -0.00000 2.61311 R26 2.03953 -0.00000 -0.00000 -0.00001 -0.00001 2.03952 R27 2.62997 0.00001 -0.00001 0.00002 0.00002 2.62999 R28 2.61778 -0.00001 -0.00001 -0.00001 -0.00002 2.61776 R29 2.05253 -0.00000 -0.00000 -0.00001 -0.00001 2.05252 R30 2.58177 -0.00002 0.00003 -0.00003 -0.00001 2.58176 R31 2.60110 -0.00000 0.00001 -0.00001 0.00000 2.60110 R32 2.04224 -0.00000 -0.00000 -0.00000 -0.00001 2.04223 R33 2.65336 -0.00001 0.00001 -0.00002 -0.00002 2.65334 R34 2.03616 -0.00000 -0.00000 -0.00000 -0.00001 2.03615 R35 2.77320 0.00000 0.00002 0.00000 0.00002 2.77322 R36 2.64015 -0.00000 0.00001 -0.00001 -0.00000 2.64014 R37 2.64204 0.00000 0.00001 0.00000 0.00001 2.64205 R38 2.61230 0.00000 -0.00001 0.00000 -0.00001 2.61229 R39 2.04114 -0.00000 -0.00000 -0.00000 -0.00000 2.04114 R40 2.64058 0.00000 0.00000 0.00001 0.00001 2.64059 R41 2.04052 -0.00000 0.00000 -0.00000 0.00000 2.04052 R42 2.64229 0.00000 -0.00000 0.00000 -0.00000 2.64229 R43 2.69858 -0.00001 0.00000 -0.00001 -0.00001 2.69857 R44 2.61005 -0.00000 -0.00000 -0.00000 -0.00001 2.61005 R45 2.04087 -0.00000 0.00000 -0.00000 0.00000 2.04087 R46 2.04026 -0.00000 -0.00000 0.00000 -0.00000 2.04026 A1 1.55283 -0.00000 0.00001 -0.00002 -0.00001 1.55282 A2 1.90710 0.00000 0.00001 0.00000 0.00001 1.90711 A3 1.78887 -0.00000 0.00001 -0.00001 -0.00000 1.78887 A4 1.78511 -0.00001 0.00000 -0.00003 -0.00002 1.78508 A5 1.91589 0.00000 -0.00001 0.00002 0.00001 1.91590 A6 2.10730 -0.00001 0.00001 -0.00004 -0.00003 2.10727 A7 2.25329 0.00001 -0.00002 0.00005 0.00003 2.25332 A8 1.95715 0.00001 -0.00000 0.00000 0.00000 1.95715 A9 2.01033 0.00001 -0.00000 0.00002 0.00002 2.01035 A10 2.15089 -0.00000 0.00001 -0.00000 0.00001 2.15089 A11 2.12194 -0.00001 -0.00000 -0.00002 -0.00003 2.12191 A12 1.92446 0.00000 -0.00000 -0.00000 -0.00000 1.92445 A13 2.21969 -0.00000 -0.00001 0.00000 -0.00001 2.21968 A14 2.13903 -0.00000 0.00001 -0.00000 0.00001 2.13905 A15 1.92992 -0.00001 0.00003 -0.00003 -0.00000 1.92992 A16 1.87882 -0.00000 0.00002 -0.00002 -0.00001 1.87882 A17 1.91735 0.00000 0.00001 0.00003 0.00004 1.91739 A18 1.92794 0.00000 -0.00005 -0.00001 -0.00005 1.92789 A19 1.88824 0.00000 -0.00003 0.00002 -0.00001 1.88824 A20 1.92183 -0.00000 0.00003 0.00000 0.00003 1.92186 A21 1.83130 -0.00000 -0.00000 0.00001 0.00000 1.83130 A22 1.95281 0.00001 -0.00004 0.00005 0.00001 1.95282 A23 1.95657 -0.00001 0.00009 -0.00005 0.00003 1.95660 A24 1.91904 -0.00000 -0.00006 0.00004 -0.00003 1.91901 A25 1.94763 0.00002 -0.00011 0.00013 0.00002 1.94765 A26 1.85815 -0.00001 0.00012 -0.00016 -0.00004 1.85811 A27 2.09236 0.00000 -0.00008 0.00007 -0.00001 2.09235 A28 2.12569 0.00000 0.00002 -0.00006 -0.00004 2.12566 A29 2.06201 -0.00000 0.00006 -0.00002 0.00004 2.06204 A30 2.06486 0.00000 -0.00003 0.00001 -0.00002 2.06484 A31 2.13972 -0.00001 -0.00000 -0.00001 -0.00001 2.13971 A32 2.07708 0.00000 0.00003 -0.00000 0.00003 2.07712 A33 2.06154 0.00000 -0.00000 0.00002 0.00001 2.06156 A34 2.08879 0.00000 -0.00003 0.00000 -0.00003 2.08876 A35 2.13198 -0.00001 0.00003 -0.00002 0.00001 2.13199 A36 2.08778 0.00000 -0.00003 0.00001 -0.00002 2.08776 A37 2.05459 -0.00000 0.00005 -0.00003 0.00002 2.05461 A38 2.14001 0.00000 -0.00002 0.00002 0.00000 2.14002 A39 2.05211 -0.00000 0.00004 -0.00001 0.00003 2.05214 A40 2.03365 -0.00000 0.00005 -0.00005 0.00001 2.03366 A41 2.08523 -0.00000 -0.00000 0.00002 0.00002 2.08525 A42 2.16339 0.00001 -0.00005 0.00003 -0.00003 2.16337 A43 2.22607 -0.00000 -0.00001 -0.00001 -0.00002 2.22605 A44 2.04287 -0.00001 0.00001 -0.00004 -0.00002 2.04285 A45 2.01422 0.00001 -0.00000 0.00004 0.00004 2.01426 A46 1.96829 -0.00000 0.00000 0.00000 0.00000 1.96829 A47 2.19342 -0.00001 0.00001 -0.00004 -0.00003 2.19339 A48 2.12014 0.00001 -0.00001 0.00003 0.00003 2.12017 A49 1.95336 0.00000 -0.00002 0.00001 -0.00001 1.95335 A50 2.10041 -0.00000 -0.00001 -0.00001 -0.00002 2.10040 A51 2.22939 0.00000 0.00004 -0.00001 0.00003 2.22942 A52 1.99312 0.00000 0.00001 0.00001 0.00002 1.99314 A53 2.10167 -0.00000 -0.00002 -0.00001 -0.00002 2.10165 A54 2.18835 0.00000 0.00000 -0.00000 0.00000 2.18835 A55 2.12077 0.00001 0.00001 0.00002 0.00003 2.12080 A56 2.07868 -0.00000 -0.00000 -0.00001 -0.00001 2.07867 A57 2.08373 -0.00000 -0.00001 -0.00000 -0.00002 2.08372 A58 2.10320 0.00000 0.00001 -0.00000 0.00001 2.10321 A59 2.10820 0.00000 0.00000 0.00001 0.00001 2.10821 A60 2.07177 -0.00000 -0.00001 -0.00000 -0.00002 2.07175 A61 2.08847 0.00000 -0.00000 0.00001 0.00001 2.08847 A62 2.09984 -0.00000 0.00000 -0.00000 0.00000 2.09984 A63 2.09488 -0.00000 -0.00000 -0.00001 -0.00001 2.09487 A64 2.09910 -0.00000 -0.00001 -0.00001 -0.00001 2.09909 A65 2.09150 -0.00000 0.00001 -0.00000 0.00000 2.09150 A66 2.09258 0.00000 -0.00000 0.00001 0.00001 2.09259 A67 2.08760 -0.00000 0.00001 0.00000 0.00001 2.08761 A68 2.09418 -0.00000 -0.00001 -0.00000 -0.00001 2.09417 A69 2.10141 0.00000 -0.00000 0.00000 0.00000 2.10141 A70 2.10427 0.00000 0.00000 0.00001 0.00001 2.10427 A71 2.07960 -0.00000 -0.00000 -0.00001 -0.00002 2.07959 A72 2.09932 0.00000 0.00000 0.00001 0.00001 2.09932 A73 3.14206 -0.00000 0.00000 -0.00004 -0.00003 3.14202 A74 3.14139 -0.00001 0.00012 -0.00020 -0.00009 3.14130 D1 -0.00604 0.00001 -0.00002 0.00015 0.00012 -0.00592 D2 3.08047 0.00000 -0.00003 0.00004 0.00001 3.08048 D3 0.00227 -0.00001 0.00004 -0.00015 -0.00011 0.00217 D4 3.13718 -0.00000 0.00009 -0.00002 0.00007 3.13725 D5 -2.84889 0.00000 -0.00064 0.00005 -0.00059 -2.84948 D6 -0.76865 0.00000 -0.00074 0.00012 -0.00062 -0.76927 D7 1.31747 -0.00001 -0.00055 -0.00009 -0.00064 1.31684 D8 0.00330 -0.00001 0.00000 -0.00015 -0.00014 0.00315 D9 3.13663 0.00000 -0.00000 0.00000 0.00000 3.13663 D10 -0.01137 0.00001 -0.00003 0.00013 0.00010 -0.01127 D11 3.13335 0.00000 0.00001 0.00003 0.00004 3.13340 D12 -0.01273 -0.00000 -0.00004 -0.00001 -0.00005 -0.01278 D13 -3.04098 -0.00001 0.00011 -0.00021 -0.00010 -3.04108 D14 0.00583 0.00001 0.00002 0.00010 0.00012 0.00595 D15 -3.12766 -0.00000 0.00002 -0.00004 -0.00002 -3.12768 D16 0.01596 -0.00000 0.00004 -0.00008 -0.00004 0.01592 D17 -3.12860 0.00000 0.00000 0.00001 0.00002 -3.12858 D18 3.03195 0.00000 -0.00012 0.00014 0.00002 3.03197 D19 -0.11261 0.00000 -0.00016 0.00023 0.00007 -0.11254 D20 1.76003 -0.00000 -0.00003 0.00010 0.00007 1.76010 D21 -0.34747 0.00000 0.00000 0.00013 0.00014 -0.34734 D22 -2.44020 0.00000 -0.00005 0.00013 0.00008 -2.44012 D23 -1.24397 -0.00000 0.00015 -0.00014 0.00001 -1.24396 D24 2.93171 0.00000 0.00018 -0.00011 0.00007 2.93179 D25 0.83899 -0.00000 0.00013 -0.00011 0.00002 0.83901 D26 0.00826 -0.00000 -0.00000 -0.00011 -0.00011 0.00815 D27 -3.08088 0.00000 0.00000 0.00000 0.00000 -3.08087 D28 -0.00660 -0.00000 0.00003 -0.00001 0.00002 -0.00657 D29 -3.13875 0.00000 -0.00001 0.00004 0.00003 -3.13872 D30 1.21119 0.00000 0.00006 0.00003 0.00010 1.21129 D31 -0.89156 0.00000 0.00015 -0.00005 0.00010 -0.89146 D32 -2.94931 0.00000 0.00011 0.00005 0.00015 -2.94916 D33 -2.99400 0.00000 0.00007 -0.00002 0.00006 -2.99394 D34 1.18644 -0.00000 0.00016 -0.00010 0.00006 1.18650 D35 -0.87132 -0.00000 0.00011 -0.00000 0.00011 -0.87121 D36 -0.88926 0.00000 0.00006 -0.00000 0.00006 -0.88920 D37 -2.99201 -0.00000 0.00014 -0.00008 0.00006 -2.99195 D38 1.23342 0.00000 0.00010 0.00001 0.00011 1.23354 D39 -0.06950 -0.00000 -0.00002 0.00012 0.00010 -0.06940 D40 -3.12460 0.00000 0.00002 0.00021 0.00023 -3.12438 D41 1.95818 -0.00000 -0.00009 0.00018 0.00009 1.95827 D42 -1.09693 -0.00000 -0.00005 0.00026 0.00022 -1.09671 D43 -2.21261 0.00001 -0.00018 0.00026 0.00008 -2.21253 D44 1.01547 0.00001 -0.00014 0.00035 0.00020 1.01568 D45 0.10734 0.00000 0.00029 -0.00011 0.00018 0.10752 D46 -3.02583 0.00000 0.00022 0.00001 0.00023 -3.02561 D47 -1.94112 0.00000 0.00031 -0.00017 0.00014 -1.94097 D48 1.20890 0.00000 0.00024 -0.00005 0.00019 1.20909 D49 2.24808 -0.00000 0.00037 -0.00018 0.00019 2.24827 D50 -0.88508 -0.00000 0.00030 -0.00007 0.00023 -0.88485 D51 -3.08673 0.00000 0.00011 0.00005 0.00016 -3.08657 D52 -0.00499 0.00000 0.00011 -0.00003 0.00008 -0.00491 D53 -0.02850 -0.00000 0.00007 -0.00003 0.00003 -0.02846 D54 3.05324 -0.00000 0.00007 -0.00012 -0.00005 3.05319 D55 0.03879 0.00000 -0.00023 0.00004 -0.00020 0.03859 D56 3.13422 -0.00000 -0.00022 -0.00006 -0.00028 3.13393 D57 -3.01776 0.00000 -0.00019 0.00011 -0.00007 -3.01784 D58 0.07767 -0.00000 -0.00018 0.00002 -0.00016 0.07751 D59 3.13589 0.00000 0.00005 0.00000 0.00005 3.13594 D60 -0.05077 0.00000 0.00008 0.00001 0.00009 -0.05068 D61 0.05196 0.00000 0.00005 0.00008 0.00013 0.05209 D62 -3.13471 0.00000 0.00008 0.00009 0.00017 -3.13454 D63 -3.10158 -0.00000 -0.00011 0.00004 -0.00007 -3.10164 D64 0.08192 -0.00000 -0.00015 0.00004 -0.00011 0.08182 D65 0.08577 0.00000 -0.00014 0.00004 -0.00010 0.08567 D66 -3.01392 0.00000 -0.00018 0.00003 -0.00015 -3.01406 D67 -0.03773 -0.00000 0.00004 -0.00005 -0.00001 -0.03774 D68 3.05982 -0.00000 0.00008 -0.00005 0.00003 3.05985 D69 3.05050 -0.00000 0.00013 -0.00007 0.00006 3.05056 D70 -0.04365 0.00000 0.00012 0.00003 0.00015 -0.04350 D71 0.08419 0.00001 -0.00001 0.00025 0.00024 0.08443 D72 -3.11696 0.00000 -0.00001 0.00013 0.00012 -3.11684 D73 -3.06571 0.00001 0.00006 0.00013 0.00020 -3.06551 D74 0.01633 0.00000 0.00006 0.00002 0.00007 0.01641 D75 0.00191 0.00000 -0.00005 0.00012 0.00007 0.00198 D76 3.13352 0.00000 -0.00000 0.00007 0.00007 3.13359 D77 -3.13238 -0.00000 -0.00010 -0.00001 -0.00012 -3.13250 D78 -0.00078 -0.00000 -0.00005 -0.00007 -0.00012 -0.00090 D79 -3.08063 -0.00001 -0.00084 -0.00021 -0.00105 -3.08168 D80 0.06174 -0.00001 -0.00082 -0.00019 -0.00101 0.06073 D81 0.07153 -0.00001 -0.00089 -0.00015 -0.00104 0.07048 D82 -3.06929 -0.00001 -0.00087 -0.00014 -0.00101 -3.07030 D83 -3.13860 0.00000 -0.00000 0.00001 0.00001 -3.13859 D84 0.00811 -0.00000 -0.00006 0.00000 -0.00006 0.00804 D85 0.00221 -0.00000 -0.00002 -0.00000 -0.00002 0.00219 D86 -3.13426 -0.00000 -0.00008 -0.00001 -0.00010 -3.13436 D87 3.13877 -0.00000 0.00000 -0.00001 -0.00001 3.13876 D88 -0.00135 -0.00000 -0.00001 -0.00001 -0.00002 -0.00138 D89 -0.00206 0.00000 0.00002 0.00000 0.00002 -0.00204 D90 3.14100 0.00000 0.00001 -0.00000 0.00001 3.14101 D91 -0.00070 -0.00000 0.00001 -0.00000 0.00001 -0.00069 D92 -3.14084 -0.00000 -0.00001 -0.00000 -0.00001 -3.14085 D93 3.13588 0.00000 0.00007 0.00001 0.00008 3.13596 D94 -0.00426 0.00000 0.00005 0.00001 0.00006 -0.00420 D95 -0.00098 0.00000 0.00000 0.00001 0.00001 -0.00097 D96 3.14097 0.00000 -0.00001 0.00001 -0.00000 3.14097 D97 3.13916 0.00000 0.00002 0.00001 0.00003 3.13919 D98 -0.00207 0.00000 0.00001 0.00001 0.00002 -0.00205 D99 0.00113 -0.00000 -0.00000 -0.00001 -0.00001 0.00112 D100 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D101 -3.14082 -0.00000 0.00001 -0.00001 -0.00000 -3.14082 D102 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 D103 0.00040 0.00000 -0.00001 0.00000 -0.00001 0.00040 D104 3.14051 0.00000 0.00000 0.00000 0.00001 3.14052 D105 -3.14040 -0.00000 -0.00001 -0.00001 -0.00002 -3.14042 D106 -0.00030 -0.00000 -0.00000 -0.00000 -0.00001 -0.00030 Item Value Threshold Converged? Maximum Force 0.000020 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.003105 0.000006 NO RMS Displacement 0.000547 0.000004 NO Predicted change in Energy=-2.968331D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229499 5.345041 7.761328 2 9 0 -0.188036 7.367704 1.400857 3 9 0 2.985373 10.101589 4.851326 4 8 0 2.747872 5.900508 5.088960 5 1 0 1.804802 5.709495 5.015069 6 7 0 4.881160 6.220283 1.539725 7 7 0 4.824590 8.229452 2.568419 8 7 0 4.701567 7.228937 3.468488 9 7 0 1.896745 7.717922 8.766895 10 7 0 -0.123273 9.166257 15.930225 11 6 0 4.933187 7.572248 1.432196 12 6 0 4.725777 6.043168 2.836332 13 6 0 4.431805 7.514127 4.852964 14 6 0 2.934686 7.293402 5.171676 15 6 0 2.054680 8.058506 4.142715 16 6 0 1.276802 7.347866 3.229784 17 6 0 0.558273 8.059548 2.286725 18 6 0 0.543430 9.450980 2.262030 19 6 0 1.346354 10.159941 3.140455 20 6 0 2.092799 9.444235 4.033270 21 6 0 2.579586 7.822235 6.499271 22 6 0 2.225718 7.106065 7.620197 23 6 0 1.794387 5.503497 9.372796 24 6 0 1.658937 6.849386 9.749220 25 6 0 1.279479 7.324110 11.084988 26 6 0 1.093893 6.438335 12.149348 27 6 0 0.732993 6.908018 13.398381 28 6 0 0.553716 8.279630 13.596107 29 6 0 0.739007 9.174428 12.537771 30 6 0 1.099396 8.694779 11.293703 31 6 0 0.180161 8.768805 14.884674 32 1 0 5.061427 8.085461 0.493676 33 1 0 4.630880 5.106900 3.357898 34 1 0 1.257659 6.269242 3.197847 35 1 0 -0.138061 9.936757 1.569713 36 1 0 2.586947 8.896321 6.618439 37 1 0 1.646877 4.629380 9.985280 38 1 0 1.233499 5.375711 12.015152 39 1 0 0.591040 6.220691 14.218986 40 1 0 0.599551 10.233650 12.695767 41 1 0 1.244338 9.375910 10.468647 42 1 0 4.709985 8.544872 5.036195 43 1 0 5.015497 6.850612 5.487508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.098679 0.000000 3 F 5.627096 5.426822 0.000000 4 O 2.778274 4.937036 4.214494 0.000000 5 H 2.802701 4.447875 4.550940 0.965053 0.000000 6 N 6.819509 5.199289 5.442907 4.153340 4.669357 7 N 6.482332 5.218451 3.478402 4.011217 4.631997 8 N 5.299874 5.310609 3.620731 2.864887 3.618268 9 N 2.598548 7.663386 4.711546 4.189823 4.256574 10 N 9.320306 14.640407 11.544719 11.680823 11.610654 11 C 7.233830 5.125402 4.677819 4.576269 5.108192 12 C 5.565463 5.287773 4.853864 3.001132 3.659280 13 C 4.244252 5.769005 2.964310 2.344161 3.191257 14 C 3.316580 4.896529 2.826855 1.407798 1.951903 15 C 4.526346 3.608985 2.354253 2.456185 2.518192 16 C 5.045179 2.343314 3.623756 2.777665 2.479977 17 C 6.335048 1.349217 4.078962 4.160326 3.810570 18 C 7.067096 2.369958 3.618125 5.045487 4.813418 19 C 6.731692 3.630034 2.369993 4.889140 4.850858 20 C 5.542608 4.055094 1.377686 3.755210 3.872358 21 C 2.802113 5.818949 2.841804 2.389630 2.695703 22 C 1.766674 6.676440 4.149324 2.851872 2.985676 23 C 1.676681 8.423603 6.557789 4.406587 4.362606 24 C 2.557403 8.565929 6.027075 4.878952 4.871633 25 C 3.983211 9.794790 7.034417 6.335233 6.302925 26 C 4.662576 10.864490 8.382021 7.271451 7.206562 27 C 6.038111 12.041602 9.398099 8.609372 8.536108 28 C 6.742752 12.251773 9.257629 9.101983 9.044613 29 C 6.300808 11.320536 8.061466 8.380864 8.350612 30 C 4.997554 10.064146 6.858590 7.001733 6.987901 31 C 8.164802 13.561415 10.503028 10.525031 10.459824 32 H 8.267315 5.375409 5.231050 5.589561 6.057543 33 H 5.021309 5.671260 5.466712 2.678079 3.331074 34 H 4.756467 2.554570 4.517286 2.435776 1.978630 35 H 8.063826 2.575082 4.533431 6.083174 5.789209 36 H 3.747740 6.104127 2.175800 3.367506 3.652178 37 H 2.407817 9.195524 7.621951 5.177056 5.088672 38 H 4.368978 10.892753 8.759189 7.109211 7.031284 39 H 6.719572 12.892907 10.418602 9.386790 9.297667 40 H 7.134698 11.679424 8.200295 9.014151 8.995205 41 H 4.954596 9.397309 5.925548 6.578759 6.595318 42 H 4.880377 6.212248 2.330629 3.293225 4.059544 43 H 3.898563 6.636630 3.885226 2.490715 3.440045 6 7 8 9 10 6 N 0.000000 7 N 2.257912 0.000000 8 N 2.183978 1.351403 0.000000 9 N 7.961258 6.874230 6.014919 0.000000 10 N 15.518040 14.279244 13.502858 7.582311 0.000000 11 C 1.357232 1.317085 2.077979 7.939711 15.437017 12 C 1.317840 2.204853 1.343970 6.780841 14.307935 13 C 3.585178 2.425926 1.439055 4.667646 12.090657 14 C 4.258099 3.350354 2.454969 3.766051 11.340418 15 C 4.259531 3.190616 2.854606 4.639394 12.038105 16 C 4.137528 3.715023 3.435133 5.583983 12.906120 17 C 4.756916 4.278981 4.387866 6.625769 13.705269 18 C 5.456650 4.462548 4.866530 6.866456 13.687407 19 C 5.529746 4.018972 4.467196 6.158182 12.912220 20 C 4.938278 3.329290 3.468746 5.042400 12.104784 21 C 5.697419 4.545049 3.747060 2.370500 9.902258 22 C 6.693886 5.791079 4.835454 1.340712 8.877991 23 C 8.449790 7.931741 6.803653 2.298102 7.751974 24 C 8.841623 7.968051 6.989224 1.332618 6.837323 25 C 10.261705 9.269273 8.350499 2.430980 5.370059 26 C 11.267433 10.436494 9.433860 3.704444 4.818514 27 C 12.582049 11.652271 10.698380 4.843648 3.499010 28 C 12.973975 11.825937 10.994421 5.043861 2.586992 29 C 12.117814 10.815404 10.086561 4.204911 3.500333 30 C 10.750114 9.498642 8.738325 2.823965 4.818147 31 C 14.376439 13.173904 12.375120 6.440360 1.158973 32 H 2.146067 2.093176 3.116511 8.865464 16.319813 33 H 2.146628 3.226628 2.126092 6.599256 14.040789 34 H 3.985163 4.118446 3.585354 5.789766 13.130617 35 H 6.245451 5.342304 5.861709 7.801480 14.381175 36 H 6.182064 4.674871 4.144150 2.545754 9.701934 37 H 9.182535 8.835621 7.652281 3.329563 7.684989 38 H 11.124445 10.501454 9.407837 4.059190 5.615770 39 H 13.385394 12.557618 11.553623 5.802746 3.480652 40 H 12.605417 11.154862 10.535536 4.842276 3.481884 41 H 10.144461 8.749067 8.097170 2.463842 5.634105 42 H 4.202179 2.490491 2.046818 4.745133 11.934253 43 H 4.000044 3.233995 2.078010 4.607952 11.866739 11 12 13 14 15 11 C 0.000000 12 C 2.086314 0.000000 13 C 3.457805 2.513353 0.000000 14 C 4.249173 3.197643 1.546500 0.000000 15 C 3.983612 3.592072 2.539985 1.555170 0.000000 16 C 4.080542 3.708433 3.551957 2.553917 1.394112 17 C 4.484145 4.662183 4.678389 3.815398 2.384101 18 C 4.846465 5.425406 5.058043 4.340425 2.785649 19 C 4.741273 5.334867 4.410559 3.855606 2.433574 20 C 4.282257 4.464582 3.141364 2.575039 1.390567 21 C 5.592601 4.603080 2.497194 1.472505 2.425841 22 C 6.770456 5.501401 3.562431 2.555971 3.609609 23 C 8.785496 7.183986 5.606023 4.706746 5.826626 24 C 8.967504 7.605493 5.666040 4.772693 5.749041 25 C 10.324126 9.030954 6.986516 6.140678 7.023919 26 C 11.440424 10.003950 8.095444 7.266882 8.225220 27 C 12.699307 11.324626 9.331277 8.524943 9.420075 28 C 12.947621 11.755026 9.595214 8.809808 9.574362 29 C 11.978812 10.946098 8.686174 7.913193 8.570487 30 C 10.639895 9.576472 7.347246 6.543040 7.242516 31 C 14.317547 13.162609 10.967493 10.203262 10.927397 32 H 1.077336 3.125965 4.441423 5.199430 4.728292 33 H 3.142875 1.075934 2.840703 3.308724 3.995587 34 H 4.280755 3.494230 3.790033 2.785198 2.174738 35 H 5.597086 6.357773 6.126381 5.422475 3.867335 36 H 5.844239 5.198020 2.903595 2.187097 2.667292 37 H 9.623698 7.911124 6.512930 5.650332 6.786809 38 H 11.424160 9.843386 8.130124 7.307855 8.357451 39 H 13.571402 12.111663 10.205235 9.407296 10.346547 40 H 12.358458 11.480172 9.142841 8.408916 8.944459 41 H 9.925636 9.026618 6.720274 5.937341 6.512267 42 H 3.739603 3.331392 1.083233 2.176285 2.843502 43 H 4.119841 2.786510 1.087931 2.150717 3.468992 16 17 18 19 20 16 C 0.000000 17 C 1.382800 0.000000 18 C 2.428471 1.391730 0.000000 19 C 2.814353 2.400329 1.385260 0.000000 20 C 2.388766 2.706021 2.353270 1.366211 0.000000 21 C 3.551312 4.678416 4.975234 4.274035 2.991490 22 C 4.498292 5.668812 6.085940 5.492497 4.283778 23 C 6.434764 7.633727 8.228640 7.792643 6.642967 24 C 6.549622 7.639685 8.004415 7.398192 6.292342 25 C 7.855241 8.858355 9.105489 8.435759 7.408317 26 C 8.967682 10.009324 10.350754 9.750602 8.712289 27 C 10.192622 11.172531 11.424574 10.778509 9.797284 28 C 10.433201 11.311525 11.394449 10.652911 9.755662 29 C 9.500746 10.313078 10.281322 9.468350 8.615805 30 C 8.177557 9.045551 9.080312 8.287530 7.366304 31 C 11.792291 12.623563 12.646282 11.883684 11.039355 32 H 4.727973 4.847071 5.040240 5.011056 4.815366 33 H 4.035862 5.143119 6.064586 6.030639 5.070548 34 H 1.079267 2.127083 3.392541 3.892133 3.387621 35 H 3.385267 2.126711 1.086146 2.172678 3.359825 36 H 3.949326 4.855868 4.843749 3.902842 2.688400 37 H 7.291354 8.498169 9.171369 8.805058 7.668645 38 H 9.004108 10.114406 10.592799 10.082749 9.000096 39 H 11.068123 12.073166 12.385711 11.782276 10.788667 40 H 9.919236 10.633747 10.463201 9.584734 8.825634 41 H 7.517656 8.315489 8.236836 7.370720 6.491428 42 H 4.059888 5.003183 5.086964 4.185247 2.943532 43 H 4.395727 5.619020 6.096310 5.470185 4.169395 21 22 23 24 25 21 C 0.000000 22 C 1.376443 0.000000 23 C 3.774947 2.413685 0.000000 24 C 3.515138 2.218077 1.404087 0.000000 25 C 4.792411 3.598291 2.551737 1.467525 0.000000 26 C 6.003818 4.715942 3.012284 2.499771 1.397104 27 C 7.200236 5.971169 4.393696 3.765260 2.413206 28 C 7.394487 6.315406 5.204088 4.250371 2.783068 29 C 6.455977 5.538138 4.960507 3.745412 2.413786 30 C 5.093022 4.157796 3.789087 2.470625 1.398115 31 C 8.773152 7.727977 6.606720 5.678365 4.211087 32 H 6.503538 7.732255 9.807083 9.938306 11.272032 33 H 4.631315 5.286648 6.661980 7.260695 8.709526 34 H 3.880551 4.603758 6.245353 6.589239 7.957400 35 H 6.013099 7.085804 9.180211 8.925547 9.968742 36 H 1.080702 2.083032 4.441384 3.853951 4.912371 37 H 4.818353 3.473132 1.077486 2.232554 2.933583 38 H 6.182424 4.826412 2.704250 2.736268 2.159531 39 H 8.131005 6.855661 5.044598 4.638369 3.393143 40 H 6.937724 6.179613 5.902890 4.610605 3.394456 41 H 4.466849 3.772131 4.061899 2.659472 2.142661 42 H 2.683542 3.862488 6.046220 5.864825 7.060208 43 H 2.810939 3.520864 5.223575 5.424821 6.746393 26 27 28 29 30 26 C 0.000000 27 C 1.382365 0.000000 28 C 2.403179 1.397339 0.000000 29 C 2.786220 2.424314 1.398239 0.000000 30 C 2.413234 2.785037 2.402328 1.381176 0.000000 31 C 3.707830 2.444835 1.428019 2.446383 3.707498 32 H 12.422120 13.662105 13.857521 12.842485 11.519964 33 H 9.569357 10.920112 11.467799 10.768544 9.397939 34 H 8.954596 10.233972 10.614189 9.795064 8.452879 35 H 11.210948 12.241298 12.159720 11.029447 9.880779 36 H 6.233929 7.304663 7.293983 6.207312 4.910349 37 H 2.874248 4.204359 5.249514 5.291210 4.305714 38 H 1.080124 2.124098 3.375540 3.866252 3.399218 39 H 2.140941 1.079797 2.151418 3.401902 3.864817 40 H 3.866182 3.401661 2.151955 1.079983 2.140970 41 H 3.387733 3.864622 3.385232 2.139446 1.079660 42 H 8.252913 9.403292 9.519298 8.511090 7.226011 43 H 7.741387 8.995834 9.364773 8.567070 7.242148 31 32 33 34 35 31 C 0.000000 32 H 15.211658 0.000000 33 H 12.887397 4.154632 0.000000 34 H 11.999614 5.007979 3.571453 0.000000 35 H 13.369875 5.623151 7.019111 4.248473 0.000000 36 H 8.610431 6.655319 5.400787 4.513203 5.830764 37 H 6.579525 10.662748 7.283851 6.993560 10.108216 38 H 4.566921 12.439461 9.303897 8.862496 11.480049 39 H 2.665491 14.554926 11.641481 11.041388 13.203971 40 H 2.667016 13.168678 11.389950 10.313104 11.154429 41 H 4.582831 10.758043 8.958564 7.906712 9.023115 42 H 10.842600 4.579198 3.826563 4.525105 6.120245 43 H 10.740887 5.144446 2.779155 4.438680 7.171650 36 37 38 39 40 36 H 0.000000 37 H 5.515989 0.000000 38 H 6.584150 2.201879 0.000000 39 H 8.301262 4.644495 2.446146 0.000000 40 H 6.532389 6.312803 4.946180 4.292331 0.000000 41 H 4.105692 4.788030 4.288751 4.944416 2.472151 42 H 2.671012 7.014781 8.416375 10.329142 8.855319 43 H 3.370724 6.042469 7.686935 9.808737 9.105192 41 42 43 41 H 0.000000 42 H 6.497143 0.000000 43 H 6.738732 1.779757 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): 0.3357807 0.0584067 0.0555991 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 2821.9867202696 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 = 2821.9515290181 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= 0.001025 -0.000510 0.000260 Rot= 1.000000 0.000008 -0.000002 -0.000035 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3189. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3337 2671. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3189. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2789 93. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675832 A.U. after 7 cycles NFock= 7 Conv=0.59D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000003707 -0.000012477 0.000009721 2 9 0.000003062 0.000005328 0.000006288 3 9 0.000010650 0.000009692 0.000006123 4 8 -0.000014294 -0.000021128 0.000001903 5 1 0.000007662 0.000002125 -0.000003635 6 7 -0.000002772 -0.000004142 -0.000000236 7 7 -0.000001749 -0.000008704 -0.000001459 8 7 -0.000014359 -0.000007646 -0.000002694 9 7 0.000000785 -0.000013103 -0.000021597 10 7 0.000000545 0.000000770 0.000007075 11 6 0.000003542 0.000008935 -0.000003595 12 6 0.000003889 0.000003402 -0.000005462 13 6 -0.000012258 -0.000010823 0.000005603 14 6 0.000037311 0.000038064 -0.000016700 15 6 -0.000000521 -0.000025046 0.000015988 16 6 -0.000002941 0.000017266 -0.000000298 17 6 -0.000009244 -0.000011598 -0.000016214 18 6 0.000008946 0.000011981 0.000009054 19 6 0.000009968 -0.000000737 0.000014061 20 6 -0.000025896 0.000010473 -0.000027950 21 6 -0.000015947 -0.000007737 0.000009007 22 6 -0.000005630 0.000028287 0.000010614 23 6 0.000005752 0.000012009 -0.000007871 24 6 -0.000003977 -0.000010866 0.000010696 25 6 0.000001872 -0.000001712 0.000003430 26 6 0.000000760 -0.000003180 -0.000009473 27 6 -0.000000294 0.000000289 0.000007937 28 6 -0.000000398 -0.000000793 0.000005609 29 6 0.000001830 0.000005070 -0.000000701 30 6 0.000006305 -0.000002095 0.000001734 31 6 0.000009075 -0.000004570 -0.000009000 32 1 -0.000002498 -0.000000528 -0.000000642 33 1 -0.000004956 0.000001887 0.000000150 34 1 0.000000652 0.000000706 0.000006226 35 1 -0.000003586 -0.000001685 0.000002454 36 1 0.000002422 -0.000002325 -0.000002052 37 1 0.000001204 -0.000002288 -0.000001761 38 1 -0.000002086 0.000001357 0.000001418 39 1 0.000001620 -0.000000065 -0.000001823 40 1 0.000004057 -0.000002517 0.000000551 41 1 0.000001984 -0.000000478 0.000001228 42 1 0.000003646 -0.000004389 -0.000002303 43 1 -0.000000427 0.000002988 -0.000001406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038064 RMS 0.000009772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020090 RMS 0.000004728 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 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -3.35D-08 DEPred=-2.97D-08 R= 1.13D+00 Trust test= 1.13D+00 RLast= 2.56D-03 DXMaxT set to 1.56D-01 ITU= 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00134 0.00453 0.00628 0.01114 0.01248 Eigenvalues --- 0.01304 0.01533 0.01605 0.01664 0.01838 Eigenvalues --- 0.01850 0.01900 0.02048 0.02072 0.02118 Eigenvalues --- 0.02124 0.02165 0.02182 0.02189 0.02224 Eigenvalues --- 0.02225 0.02229 0.02252 0.02257 0.02260 Eigenvalues --- 0.02285 0.02329 0.02359 0.02448 0.02468 Eigenvalues --- 0.02541 0.02549 0.02576 0.03810 0.05164 Eigenvalues --- 0.05510 0.05621 0.06125 0.06312 0.07595 Eigenvalues --- 0.07962 0.08368 0.09356 0.12024 0.12780 Eigenvalues --- 0.15827 0.15885 0.15964 0.16000 0.16003 Eigenvalues --- 0.16006 0.16021 0.16033 0.16079 0.16121 Eigenvalues --- 0.16212 0.17445 0.19833 0.22039 0.22119 Eigenvalues --- 0.22999 0.23108 0.23571 0.23744 0.23803 Eigenvalues --- 0.24029 0.24367 0.24795 0.24991 0.25035 Eigenvalues --- 0.25132 0.25267 0.25711 0.25884 0.26710 Eigenvalues --- 0.28159 0.28624 0.32567 0.33806 0.34858 Eigenvalues --- 0.35104 0.35301 0.35503 0.35749 0.35811 Eigenvalues --- 0.35880 0.35947 0.36004 0.36061 0.36133 Eigenvalues --- 0.36322 0.36411 0.36848 0.37221 0.40268 Eigenvalues --- 0.40937 0.41345 0.42232 0.42956 0.43147 Eigenvalues --- 0.44018 0.45224 0.45622 0.46182 0.46531 Eigenvalues --- 0.47209 0.47312 0.47437 0.48062 0.49434 Eigenvalues --- 0.50314 0.50750 0.52412 0.52493 0.54058 Eigenvalues --- 0.54290 0.54539 0.55805 0.56468 0.57479 Eigenvalues --- 0.61220 0.70347 1.29024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-4.49592303D-08. 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. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.74840 -0.45086 -0.37103 0.07348 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00067652 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33853 0.00001 0.00003 0.00003 0.00005 3.33858 R2 3.16847 -0.00001 0.00005 -0.00003 0.00003 3.16849 R3 2.54965 -0.00001 -0.00001 -0.00001 -0.00002 2.54963 R4 2.60345 0.00001 -0.00000 0.00003 0.00003 2.60348 R5 1.82369 -0.00001 0.00001 -0.00001 0.00000 1.82369 R6 2.66035 0.00002 -0.00005 0.00006 0.00001 2.66036 R7 2.56480 0.00000 -0.00000 0.00000 -0.00000 2.56480 R8 2.49036 0.00000 -0.00003 0.00001 -0.00003 2.49033 R9 2.55378 -0.00000 -0.00000 -0.00000 -0.00001 2.55377 R10 2.48893 -0.00000 -0.00000 -0.00000 -0.00000 2.48893 R11 2.53974 -0.00000 0.00003 -0.00001 0.00002 2.53976 R12 2.71942 0.00001 -0.00003 0.00002 -0.00001 2.71941 R13 2.53358 -0.00002 -0.00001 -0.00002 -0.00003 2.53355 R14 2.51828 0.00001 -0.00001 0.00001 0.00000 2.51829 R15 2.19014 0.00001 -0.00000 0.00000 0.00000 2.19014 R16 2.03587 -0.00000 -0.00000 -0.00000 -0.00000 2.03587 R17 2.03322 -0.00000 -0.00000 -0.00000 -0.00000 2.03322 R18 2.92246 -0.00001 0.00001 -0.00004 -0.00003 2.92243 R19 2.04701 -0.00000 -0.00001 -0.00000 -0.00001 2.04701 R20 2.05589 -0.00000 -0.00000 -0.00000 -0.00000 2.05589 R21 2.93885 -0.00000 0.00007 -0.00004 0.00002 2.93887 R22 2.78263 0.00001 0.00002 0.00001 0.00004 2.78267 R23 2.63449 -0.00001 -0.00000 -0.00001 -0.00001 2.63448 R24 2.62779 0.00002 -0.00003 0.00003 0.00000 2.62780 R25 2.61311 -0.00000 -0.00001 0.00000 -0.00000 2.61311 R26 2.03952 0.00000 -0.00001 0.00001 -0.00000 2.03951 R27 2.62999 0.00001 0.00001 0.00001 0.00002 2.63001 R28 2.61776 -0.00000 -0.00002 0.00001 -0.00001 2.61775 R29 2.05252 -0.00000 -0.00001 0.00001 -0.00000 2.05251 R30 2.58176 -0.00002 0.00000 -0.00002 -0.00002 2.58174 R31 2.60110 0.00000 0.00001 -0.00001 -0.00000 2.60110 R32 2.04223 -0.00000 -0.00001 0.00000 -0.00001 2.04222 R33 2.65334 -0.00001 -0.00002 0.00000 -0.00002 2.65332 R34 2.03615 0.00000 -0.00001 0.00000 -0.00000 2.03615 R35 2.77322 0.00000 0.00002 0.00000 0.00002 2.77324 R36 2.64014 -0.00000 0.00000 -0.00000 -0.00000 2.64014 R37 2.64205 -0.00000 0.00001 0.00000 0.00001 2.64207 R38 2.61229 0.00001 -0.00001 0.00001 -0.00001 2.61228 R39 2.04114 -0.00000 -0.00000 -0.00000 -0.00001 2.04113 R40 2.64059 -0.00000 0.00001 -0.00000 0.00001 2.64059 R41 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R42 2.64229 0.00000 -0.00000 0.00001 0.00000 2.64229 R43 2.69857 -0.00000 -0.00001 -0.00000 -0.00001 2.69855 R44 2.61005 0.00000 -0.00001 -0.00000 -0.00001 2.61004 R45 2.04087 -0.00000 0.00000 -0.00000 0.00000 2.04087 R46 2.04026 -0.00000 -0.00000 -0.00000 -0.00000 2.04026 A1 1.55282 0.00000 -0.00001 -0.00000 -0.00001 1.55281 A2 1.90711 0.00000 0.00001 0.00000 0.00002 1.90713 A3 1.78887 -0.00000 -0.00000 -0.00001 -0.00001 1.78886 A4 1.78508 0.00001 -0.00002 0.00002 -0.00000 1.78508 A5 1.91590 -0.00000 0.00001 -0.00002 -0.00001 1.91589 A6 2.10727 -0.00000 -0.00003 0.00000 -0.00003 2.10724 A7 2.25332 0.00001 0.00002 0.00003 0.00005 2.25337 A8 1.95715 0.00001 -0.00000 0.00002 0.00002 1.95717 A9 2.01035 -0.00000 0.00002 -0.00001 0.00001 2.01036 A10 2.15089 0.00000 0.00001 -0.00000 0.00001 2.15090 A11 2.12191 0.00000 -0.00003 0.00001 -0.00001 2.12190 A12 1.92445 0.00000 -0.00001 0.00002 0.00001 1.92446 A13 2.21968 0.00000 -0.00001 0.00001 -0.00000 2.21968 A14 2.13905 -0.00000 0.00002 -0.00002 -0.00001 2.13904 A15 1.92992 -0.00000 0.00000 0.00000 0.00001 1.92993 A16 1.87882 -0.00000 0.00000 -0.00001 -0.00001 1.87880 A17 1.91739 0.00000 0.00003 -0.00000 0.00002 1.91741 A18 1.92789 0.00000 -0.00005 0.00003 -0.00002 1.92787 A19 1.88824 0.00000 -0.00002 0.00002 -0.00000 1.88823 A20 1.92186 -0.00000 0.00003 -0.00003 0.00001 1.92186 A21 1.83130 -0.00001 -0.00001 -0.00001 -0.00002 1.83128 A22 1.95282 0.00000 -0.00001 -0.00001 -0.00002 1.95280 A23 1.95660 -0.00000 0.00005 -0.00005 0.00000 1.95661 A24 1.91901 0.00001 -0.00003 0.00006 0.00003 1.91904 A25 1.94765 0.00002 0.00000 0.00008 0.00009 1.94774 A26 1.85811 -0.00001 -0.00001 -0.00006 -0.00007 1.85805 A27 2.09235 -0.00001 -0.00004 0.00002 -0.00003 2.09232 A28 2.12566 0.00001 -0.00001 0.00002 0.00001 2.12567 A29 2.06204 -0.00001 0.00005 -0.00003 0.00001 2.06205 A30 2.06484 0.00001 -0.00003 0.00002 -0.00000 2.06483 A31 2.13971 -0.00001 -0.00002 -0.00003 -0.00004 2.13966 A32 2.07712 0.00000 0.00004 0.00000 0.00004 2.07716 A33 2.06156 0.00000 0.00001 -0.00000 0.00001 2.06157 A34 2.08876 0.00001 -0.00003 0.00002 -0.00001 2.08875 A35 2.13199 -0.00001 0.00002 -0.00002 -0.00000 2.13199 A36 2.08776 0.00000 -0.00002 0.00002 -0.00000 2.08776 A37 2.05461 -0.00001 0.00003 -0.00004 -0.00001 2.05460 A38 2.14002 0.00000 -0.00000 0.00001 0.00001 2.14002 A39 2.05214 -0.00000 0.00004 -0.00003 0.00001 2.05216 A40 2.03366 0.00000 0.00003 -0.00002 0.00001 2.03367 A41 2.08525 -0.00001 0.00001 -0.00002 -0.00001 2.08524 A42 2.16337 0.00001 -0.00004 0.00003 -0.00001 2.16336 A43 2.22605 0.00001 -0.00002 0.00002 -0.00000 2.22605 A44 2.04285 -0.00001 -0.00002 -0.00001 -0.00003 2.04282 A45 2.01426 -0.00000 0.00004 -0.00000 0.00003 2.01429 A46 1.96829 -0.00001 0.00000 -0.00002 -0.00001 1.96828 A47 2.19339 -0.00000 -0.00003 0.00000 -0.00003 2.19337 A48 2.12017 0.00001 0.00002 0.00002 0.00004 2.12020 A49 1.95335 0.00000 -0.00002 0.00002 0.00000 1.95335 A50 2.10040 -0.00000 -0.00002 -0.00001 -0.00003 2.10036 A51 2.22942 0.00000 0.00004 -0.00001 0.00003 2.22945 A52 1.99314 -0.00001 0.00002 -0.00002 -0.00000 1.99314 A53 2.10165 0.00000 -0.00003 0.00001 -0.00002 2.10163 A54 2.18835 0.00000 0.00000 0.00001 0.00002 2.18837 A55 2.12080 0.00000 0.00003 -0.00000 0.00003 2.12083 A56 2.07867 -0.00000 -0.00001 0.00000 -0.00001 2.07866 A57 2.08372 -0.00000 -0.00002 0.00000 -0.00002 2.08370 A58 2.10321 -0.00000 0.00001 -0.00000 0.00001 2.10322 A59 2.10821 0.00000 0.00001 0.00001 0.00002 2.10822 A60 2.07175 -0.00000 -0.00002 -0.00001 -0.00002 2.07173 A61 2.08847 -0.00000 0.00001 -0.00000 0.00000 2.08848 A62 2.09984 -0.00000 0.00000 -0.00001 -0.00000 2.09984 A63 2.09487 0.00000 -0.00001 0.00001 -0.00000 2.09487 A64 2.09909 -0.00000 -0.00001 0.00000 -0.00001 2.09908 A65 2.09150 -0.00000 0.00000 -0.00001 -0.00000 2.09150 A66 2.09259 0.00000 0.00001 0.00000 0.00001 2.09261 A67 2.08761 -0.00000 0.00001 -0.00001 0.00000 2.08761 A68 2.09417 0.00000 -0.00001 0.00001 -0.00000 2.09416 A69 2.10141 0.00000 -0.00000 0.00000 0.00000 2.10141 A70 2.10427 0.00000 0.00001 0.00000 0.00001 2.10428 A71 2.07959 -0.00000 -0.00001 0.00000 -0.00001 2.07957 A72 2.09932 -0.00000 0.00001 -0.00001 0.00000 2.09933 A73 3.14202 -0.00000 -0.00003 -0.00000 -0.00004 3.14198 A74 3.14130 -0.00000 -0.00010 0.00005 -0.00005 3.14125 D1 -0.00592 -0.00000 0.00005 -0.00006 -0.00001 -0.00593 D2 3.08048 -0.00000 -0.00003 -0.00004 -0.00007 3.08041 D3 0.00217 0.00000 -0.00003 0.00006 0.00003 0.00220 D4 3.13725 0.00000 0.00010 0.00003 0.00013 3.13738 D5 -2.84948 0.00001 -0.00072 0.00031 -0.00041 -2.84989 D6 -0.76927 0.00001 -0.00076 0.00036 -0.00040 -0.76967 D7 1.31684 -0.00001 -0.00074 0.00024 -0.00050 1.31634 D8 0.00315 -0.00000 -0.00003 0.00000 -0.00003 0.00313 D9 3.13663 0.00000 -0.00000 0.00003 0.00002 3.13666 D10 -0.01127 0.00000 0.00003 -0.00000 0.00002 -0.01125 D11 3.13340 -0.00000 0.00002 -0.00001 0.00001 3.13340 D12 -0.01278 -0.00000 -0.00001 0.00000 -0.00001 -0.01278 D13 -3.04108 -0.00000 -0.00003 -0.00013 -0.00016 -3.04123 D14 0.00595 0.00000 0.00003 -0.00000 0.00002 0.00597 D15 -3.12768 -0.00000 -0.00000 -0.00003 -0.00003 -3.12771 D16 0.01592 0.00000 -0.00001 0.00000 -0.00001 0.01591 D17 -3.12858 0.00000 -0.00001 0.00001 0.00000 -3.12857 D18 3.03197 0.00000 0.00001 0.00014 0.00015 3.03211 D19 -0.11254 0.00000 0.00001 0.00015 0.00016 -0.11237 D20 1.76010 0.00000 0.00008 0.00008 0.00016 1.76026 D21 -0.34734 -0.00000 0.00013 0.00005 0.00018 -0.34715 D22 -2.44012 0.00000 0.00007 0.00010 0.00017 -2.43995 D23 -1.24396 -0.00000 0.00005 -0.00007 -0.00002 -1.24398 D24 2.93179 -0.00000 0.00011 -0.00010 0.00001 2.93180 D25 0.83901 0.00000 0.00005 -0.00006 -0.00001 0.83900 D26 0.00815 0.00000 -0.00006 0.00005 -0.00001 0.00814 D27 -3.08087 0.00000 0.00002 0.00002 0.00005 -3.08082 D28 -0.00657 0.00000 0.00004 0.00000 0.00004 -0.00654 D29 -3.13872 -0.00000 0.00001 -0.00002 -0.00001 -3.13873 D30 1.21129 0.00000 0.00004 0.00001 0.00005 1.21134 D31 -0.89146 0.00000 0.00007 0.00000 0.00007 -0.89139 D32 -2.94916 0.00000 0.00009 -0.00001 0.00008 -2.94908 D33 -2.99394 -0.00000 0.00001 0.00001 0.00002 -2.99392 D34 1.18650 -0.00000 0.00005 0.00000 0.00005 1.18655 D35 -0.87121 -0.00000 0.00007 -0.00001 0.00006 -0.87115 D36 -0.88920 -0.00000 0.00001 0.00000 0.00002 -0.88918 D37 -2.99195 -0.00000 0.00005 -0.00000 0.00004 -2.99190 D38 1.23354 0.00000 0.00007 -0.00002 0.00005 1.23359 D39 -0.06940 -0.00000 0.00005 -0.00000 0.00005 -0.06935 D40 -3.12438 -0.00000 0.00016 -0.00007 0.00009 -3.12428 D41 1.95827 -0.00001 0.00002 0.00001 0.00002 1.95829 D42 -1.09671 -0.00001 0.00012 -0.00005 0.00007 -1.09664 D43 -2.21253 0.00001 0.00000 0.00010 0.00010 -2.21243 D44 1.01568 0.00001 0.00011 0.00004 0.00015 1.01583 D45 0.10752 0.00000 0.00021 -0.00005 0.00015 0.10767 D46 -3.02561 0.00000 0.00024 -0.00004 0.00020 -3.02540 D47 -1.94097 0.00000 0.00019 -0.00006 0.00012 -1.94085 D48 1.20909 0.00000 0.00022 -0.00004 0.00018 1.20926 D49 2.24827 -0.00001 0.00022 -0.00014 0.00008 2.24835 D50 -0.88485 -0.00001 0.00025 -0.00012 0.00013 -0.88472 D51 -3.08657 -0.00000 0.00016 -0.00006 0.00011 -3.08646 D52 -0.00491 0.00000 0.00009 -0.00002 0.00007 -0.00485 D53 -0.02846 0.00000 0.00006 0.00001 0.00006 -0.02840 D54 3.05319 0.00000 -0.00002 0.00004 0.00002 3.05322 D55 0.03859 0.00000 -0.00023 0.00010 -0.00013 0.03846 D56 3.13393 0.00000 -0.00031 0.00014 -0.00017 3.13377 D57 -3.01784 0.00000 -0.00012 0.00004 -0.00009 -3.01792 D58 0.07751 0.00000 -0.00020 0.00008 -0.00012 0.07739 D59 3.13594 0.00000 0.00004 0.00004 0.00008 3.13603 D60 -0.05068 -0.00000 0.00010 -0.00008 0.00002 -0.05067 D61 0.05209 0.00000 0.00012 0.00001 0.00012 0.05221 D62 -3.13454 -0.00000 0.00017 -0.00012 0.00006 -3.13448 D63 -3.10164 -0.00000 -0.00007 -0.00004 -0.00011 -3.10176 D64 0.08182 0.00000 -0.00012 0.00005 -0.00008 0.08174 D65 0.08567 0.00000 -0.00013 0.00008 -0.00005 0.08562 D66 -3.01406 0.00000 -0.00018 0.00017 -0.00001 -3.01407 D67 -0.03774 -0.00000 -0.00000 -0.00000 -0.00000 -0.03774 D68 3.05985 -0.00000 0.00005 -0.00009 -0.00004 3.05981 D69 3.05056 -0.00000 0.00009 -0.00004 0.00005 3.05061 D70 -0.04350 -0.00000 0.00017 -0.00008 0.00009 -0.04341 D71 0.08443 0.00000 0.00021 0.00001 0.00022 0.08465 D72 -3.11684 0.00000 0.00012 0.00003 0.00015 -3.11669 D73 -3.06551 0.00000 0.00018 -0.00001 0.00017 -3.06535 D74 0.01641 0.00000 0.00009 0.00001 0.00010 0.01650 D75 0.00198 -0.00000 0.00001 -0.00005 -0.00004 0.00194 D76 3.13359 -0.00000 0.00003 -0.00003 0.00000 3.13359 D77 -3.13250 -0.00000 -0.00014 -0.00002 -0.00015 -3.13266 D78 -0.00090 -0.00000 -0.00011 0.00001 -0.00011 -0.00100 D79 -3.08168 -0.00001 -0.00112 -0.00019 -0.00131 -3.08299 D80 0.06073 -0.00001 -0.00109 -0.00018 -0.00127 0.05945 D81 0.07048 -0.00001 -0.00115 -0.00022 -0.00137 0.06912 D82 -3.07030 -0.00001 -0.00111 -0.00021 -0.00132 -3.07162 D83 -3.13859 0.00000 0.00001 0.00000 0.00001 -3.13858 D84 0.00804 -0.00000 -0.00007 -0.00001 -0.00008 0.00796 D85 0.00219 -0.00000 -0.00003 -0.00001 -0.00003 0.00216 D86 -3.13436 -0.00000 -0.00011 -0.00002 -0.00013 -3.13449 D87 3.13876 -0.00000 -0.00001 -0.00000 -0.00001 3.13875 D88 -0.00138 -0.00000 -0.00002 -0.00000 -0.00002 -0.00140 D89 -0.00204 0.00000 0.00003 0.00001 0.00003 -0.00201 D90 3.14101 0.00000 0.00001 0.00001 0.00002 3.14102 D91 -0.00069 -0.00000 0.00001 0.00000 0.00001 -0.00068 D92 -3.14085 -0.00000 -0.00002 -0.00001 -0.00002 -3.14088 D93 3.13596 0.00000 0.00009 0.00002 0.00010 3.13606 D94 -0.00420 0.00000 0.00006 0.00001 0.00007 -0.00413 D95 -0.00097 0.00000 0.00001 -0.00000 0.00001 -0.00096 D96 3.14097 0.00000 0.00000 -0.00000 -0.00000 3.14097 D97 3.13919 0.00000 0.00003 0.00001 0.00004 3.13923 D98 -0.00205 0.00000 0.00002 0.00000 0.00003 -0.00202 D99 0.00112 -0.00000 -0.00001 0.00000 -0.00001 0.00111 D100 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D101 -3.14082 -0.00000 -0.00000 0.00001 0.00000 -3.14082 D102 -0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 D103 0.00040 -0.00000 -0.00001 -0.00000 -0.00001 0.00039 D104 3.14052 -0.00000 0.00001 -0.00000 0.00000 3.14052 D105 -3.14042 -0.00000 -0.00002 -0.00000 -0.00002 -3.14045 D106 -0.00030 -0.00000 -0.00001 -0.00000 -0.00001 -0.00031 Item Value Threshold Converged? Maximum Force 0.000020 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.004146 0.000006 NO RMS Displacement 0.000677 0.000004 NO Predicted change in Energy=-2.189904D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230395 5.345049 7.761544 2 9 0 -0.188386 7.367301 1.401215 3 9 0 2.985190 10.101646 4.851201 4 8 0 2.748030 5.900512 5.088983 5 1 0 1.804945 5.709399 5.015541 6 7 0 4.881151 6.220577 1.539500 7 7 0 4.824553 8.229669 2.568353 8 7 0 4.701473 7.229088 3.468336 9 7 0 1.896725 7.717894 8.766899 10 7 0 -0.123824 9.166287 15.930061 11 6 0 4.933215 7.572550 1.432089 12 6 0 4.725711 6.043364 2.836072 13 6 0 4.431820 7.514216 4.852840 14 6 0 2.934753 7.293425 5.171678 15 6 0 2.054576 8.058435 4.142776 16 6 0 1.276643 7.347677 3.229989 17 6 0 0.558054 8.059236 2.286887 18 6 0 0.543226 9.450676 2.262009 19 6 0 1.346177 10.159738 3.140319 20 6 0 2.092632 9.444159 4.033210 21 6 0 2.579604 7.822268 6.499278 22 6 0 2.225935 7.106088 7.620259 23 6 0 1.795231 5.503493 9.373013 24 6 0 1.659231 6.849356 9.749301 25 6 0 1.279593 7.324083 11.085030 26 6 0 1.092803 6.438242 12.149123 27 6 0 0.731747 6.907952 13.398096 28 6 0 0.553507 8.279670 13.596046 29 6 0 0.739983 9.174537 12.537975 30 6 0 1.100517 8.694858 11.293966 31 6 0 0.179790 8.768863 14.884550 32 1 0 5.061485 8.085845 0.493620 33 1 0 4.630775 5.107058 3.357557 34 1 0 1.257559 6.269049 3.198204 35 1 0 -0.138303 9.936361 1.569669 36 1 0 2.586715 8.896364 6.618338 37 1 0 1.648185 4.629360 9.985582 38 1 0 1.231495 5.375523 12.014761 39 1 0 0.588846 6.220562 14.218483 40 1 0 0.601331 10.233840 12.696135 41 1 0 1.246372 9.376042 10.469117 42 1 0 4.709951 8.544971 5.036065 43 1 0 5.015591 6.850723 5.487329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.098858 0.000000 3 F 5.627168 5.426844 0.000000 4 O 2.778320 4.936967 4.214536 0.000000 5 H 2.802551 4.448074 4.551024 0.965053 0.000000 6 N 6.819596 5.199452 5.442860 4.153490 4.669818 7 N 6.482277 5.218759 3.478354 4.011296 4.632334 8 N 5.299761 5.310632 3.620709 2.864883 3.618449 9 N 2.598551 7.663152 4.711658 4.189828 4.256191 10 N 9.320347 14.639941 11.544782 11.680830 11.610210 11 C 7.233879 5.125805 4.677762 4.576421 5.108673 12 C 5.565475 5.287720 4.853845 3.001206 3.659575 13 C 4.244068 5.769021 2.964378 2.344132 3.191286 14 C 3.316579 4.896513 2.826898 1.407804 1.951918 15 C 4.526461 3.608975 2.354277 2.456179 2.518333 16 C 5.045309 2.343312 3.623784 2.777611 2.480172 17 C 6.335251 1.349208 4.078987 4.160268 3.810777 18 C 7.067361 2.369953 3.618130 5.045454 4.813629 19 C 6.731923 3.630023 2.369991 4.889119 4.851025 20 C 5.542757 4.055093 1.377701 3.755215 3.872489 21 C 2.802120 5.818850 2.841869 2.389654 2.695513 22 C 1.766703 6.676353 4.149400 2.851904 2.985386 23 C 1.676694 8.423661 6.557880 4.406626 4.362345 24 C 2.557410 8.565775 6.027184 4.878970 4.871265 25 C 3.983235 9.794545 7.034525 6.335254 6.302532 26 C 4.662621 10.863799 8.382203 7.271485 7.205994 27 C 6.038156 12.040880 9.398250 8.609395 8.535544 28 C 6.742801 12.251397 9.257699 9.102002 9.044195 29 C 6.300841 11.320574 8.061450 8.380869 8.350350 30 C 4.997584 10.064303 6.858591 7.001748 6.987690 31 C 8.164845 13.560983 10.503079 10.525038 10.459388 32 H 8.267391 5.375982 5.230963 5.589734 6.058079 33 H 5.021311 5.671004 5.466702 2.678084 3.331222 34 H 4.756496 2.554620 4.517290 2.435645 1.978775 35 H 8.064130 2.575064 4.533430 6.083138 5.789426 36 H 3.747762 6.103900 2.175836 3.367503 3.651968 37 H 2.407805 9.195688 7.622032 5.177081 5.088455 38 H 4.369048 10.891767 8.759468 7.109281 7.030605 39 H 6.719618 12.891914 10.418793 9.386813 9.297007 40 H 7.134727 11.679723 8.200199 9.014145 8.995043 41 H 4.954609 9.397894 5.925451 6.578762 6.595283 42 H 4.880157 6.212307 2.330711 3.293190 4.059551 43 H 3.898259 6.636608 3.885317 2.490666 3.439979 6 7 8 9 10 6 N 0.000000 7 N 2.257917 0.000000 8 N 2.183984 1.351399 0.000000 9 N 7.961410 6.874304 6.015008 0.000000 10 N 15.518222 14.279318 13.502993 7.582305 0.000000 11 C 1.357232 1.317084 2.077973 7.939826 15.437125 12 C 1.317826 2.204852 1.343981 6.780997 14.308151 13 C 3.585195 2.425900 1.439049 4.667767 12.090825 14 C 4.258190 3.350402 2.454957 3.766072 11.340428 15 C 4.259612 3.190753 2.854602 4.639332 12.037975 16 C 4.137702 3.715284 3.435161 5.583810 12.905831 17 C 4.756933 4.279168 4.387811 6.625641 13.704989 18 C 5.456478 4.462563 4.866385 6.866446 13.687274 19 C 5.529525 4.018882 4.467026 6.158256 12.912217 20 C 4.938209 3.329292 3.468671 5.042439 12.104749 21 C 5.697538 4.545101 3.747106 2.370511 9.902251 22 C 6.694022 5.791114 4.835482 1.340697 8.877983 23 C 8.449913 7.931722 6.803612 2.298096 7.752014 24 C 8.841774 7.968095 6.989275 1.332620 6.837342 25 C 10.261876 9.269337 8.350588 2.430981 5.370067 26 C 11.267788 10.436777 9.434193 3.704489 4.818496 27 C 12.582382 11.652524 10.698691 4.843672 3.498989 28 C 12.974154 11.826003 10.994538 5.043856 2.586985 29 C 12.117821 10.815260 10.086453 4.204863 3.500354 30 C 10.750110 9.498482 8.738184 2.823911 4.818156 31 C 14.376610 13.173961 12.375237 6.440346 1.158974 32 H 2.146068 2.093165 3.116500 8.865565 16.319880 33 H 2.146613 3.226623 2.126095 6.599430 14.041061 34 H 3.985482 4.118760 3.585413 5.789477 13.130209 35 H 6.245228 5.342294 5.861544 7.801478 14.381032 36 H 6.182141 4.674910 4.144217 2.545818 9.701961 37 H 9.182611 8.835543 7.652167 3.329565 7.685086 38 H 11.124980 10.501944 9.408391 4.059290 5.615724 39 H 13.385832 12.557995 11.554068 5.802785 3.480617 40 H 12.605303 11.154563 10.535274 4.842203 3.481924 41 H 10.144290 8.748692 8.096794 2.463729 5.634123 42 H 4.202152 2.490412 2.046801 4.745253 11.934427 43 H 4.000064 3.233946 2.078020 4.608133 11.867016 11 12 13 14 15 11 C 0.000000 12 C 2.086298 0.000000 13 C 3.457794 2.513390 0.000000 14 C 4.249269 3.197692 1.546485 0.000000 15 C 3.983777 3.592068 2.540011 1.555182 0.000000 16 C 4.080874 3.708433 3.551974 2.553904 1.394108 17 C 4.484370 4.662050 4.678379 3.815388 2.384094 18 C 4.846456 5.425174 5.058009 4.340427 2.785642 19 C 4.741143 5.334637 4.410523 3.855611 2.433562 20 C 4.282250 4.464488 3.141381 2.575060 1.390570 21 C 5.592697 4.603190 2.497271 1.472525 2.425805 22 C 6.770555 5.501519 3.562458 2.555987 3.609601 23 C 8.785569 7.184063 5.605940 4.706760 5.826694 24 C 8.967609 7.605633 5.666094 4.772713 5.749025 25 C 10.324242 9.031128 6.986622 6.140703 7.023871 26 C 11.440727 10.004342 8.095832 7.266971 8.225060 27 C 12.699581 11.324999 9.331639 8.525009 9.419895 28 C 12.947731 11.755228 9.595358 8.809824 9.574260 29 C 11.978742 10.946104 8.686059 7.913149 8.570484 30 C 10.639820 9.576451 7.347081 6.543000 7.242567 31 C 14.317644 13.162810 10.967639 10.203266 10.927270 32 H 1.077334 3.125949 4.441400 5.199533 4.728488 33 H 3.142858 1.075932 2.840750 3.308735 3.995497 34 H 4.281206 3.494303 3.790012 2.785125 2.174708 35 H 5.597037 6.357503 6.126339 5.422477 3.867326 36 H 5.844291 5.198120 2.903744 2.187092 2.667153 37 H 9.623723 7.911136 6.512761 5.650326 6.786906 38 H 11.424649 9.843977 8.130756 7.308025 8.357249 39 H 13.571783 12.112156 10.205746 9.407391 10.346304 40 H 12.358254 11.480046 9.142554 8.408827 8.944510 41 H 9.925385 9.026401 6.719824 5.937237 6.512439 42 H 3.739532 3.331404 1.083229 2.176255 2.843537 43 H 4.119806 2.786579 1.087928 2.150700 3.469006 16 17 18 19 20 16 C 0.000000 17 C 1.382798 0.000000 18 C 2.428476 1.391742 0.000000 19 C 2.814349 2.400331 1.385253 0.000000 20 C 2.388773 2.706027 2.353264 1.366200 0.000000 21 C 3.551224 4.678361 4.975238 4.274074 2.991515 22 C 4.498221 5.668790 6.086004 5.492597 4.283838 23 C 6.434803 7.633846 8.228860 7.792864 6.643101 24 C 6.549513 7.639636 8.004491 7.398330 6.292419 25 C 7.855077 8.858239 9.105511 8.435865 7.408369 26 C 8.967263 10.008860 10.350450 9.750502 8.712247 27 C 10.192186 11.172045 11.424247 10.778387 9.797216 28 C 10.432961 11.311309 11.394373 10.652944 9.755654 29 C 9.500738 10.313186 10.281558 9.468581 8.615880 30 C 8.177630 9.045759 9.080643 8.287834 7.366432 31 C 11.792016 12.623303 12.646165 11.883685 11.039320 32 H 4.728386 4.847412 5.040301 5.010944 4.815372 33 H 4.035697 5.142835 6.064265 6.030369 5.070417 34 H 1.079265 2.127105 3.392563 3.892128 3.387610 35 H 3.385266 2.126714 1.086143 2.172676 3.359817 36 H 3.949130 4.855690 4.843626 3.902777 2.688324 37 H 7.291456 8.498373 9.171674 8.805335 7.668804 38 H 9.003535 10.113722 10.592297 10.082539 9.000029 39 H 11.067540 12.072476 12.385192 11.782036 10.788547 40 H 9.919370 10.634060 10.463637 9.585088 8.825750 41 H 7.517988 8.316048 8.237511 7.371256 6.491663 42 H 4.059930 5.003216 5.086973 4.185249 2.943573 43 H 4.395712 5.618984 6.096270 5.470159 4.169421 21 22 23 24 25 21 C 0.000000 22 C 1.376443 0.000000 23 C 3.774958 2.413703 0.000000 24 C 3.515152 2.218081 1.404078 0.000000 25 C 4.792425 3.598294 2.551751 1.467536 0.000000 26 C 6.003903 4.715995 3.012299 2.499800 1.397104 27 C 7.200294 5.971202 4.393722 3.765284 2.413208 28 C 7.394484 6.315405 5.204138 4.250396 2.783083 29 C 6.455903 5.538092 4.960554 3.745422 2.413795 30 C 5.092950 4.157749 3.789129 2.470633 1.398123 31 C 8.773137 7.727965 6.606764 5.678383 4.211093 32 H 6.503625 7.732351 9.807169 9.938404 11.272132 33 H 4.631423 5.286776 6.662070 7.260858 8.709733 34 H 3.880384 4.603581 6.245272 6.589004 7.957110 35 H 6.013107 7.085881 9.180471 8.925644 9.968778 36 H 1.080698 2.083050 4.441424 3.854010 4.912430 37 H 4.818352 3.473144 1.077484 2.232562 2.933629 38 H 6.182597 4.826532 2.704257 2.736320 2.159537 39 H 8.131095 6.855711 5.044614 4.638393 3.393143 40 H 6.937599 6.179538 5.902942 4.610609 3.394464 41 H 4.466692 3.772031 4.061936 2.659460 2.142659 42 H 2.683593 3.862484 6.046098 5.864861 7.060305 43 H 2.811046 3.520907 5.223436 5.424902 6.746555 26 27 28 29 30 26 C 0.000000 27 C 1.382361 0.000000 28 C 2.403183 1.397342 0.000000 29 C 2.786217 2.424311 1.398240 0.000000 30 C 2.413228 2.785029 2.402327 1.381171 0.000000 31 C 3.707823 2.444830 1.428011 2.446386 3.707494 32 H 12.422390 13.662341 13.857598 12.842395 11.519880 33 H 9.569792 10.920533 11.468053 10.768598 9.397958 34 H 8.954033 10.233399 10.613831 9.794951 8.452844 35 H 11.210590 12.240913 12.159646 11.029755 9.881193 36 H 6.234077 7.304779 7.294015 6.207245 4.910283 37 H 2.874267 4.204413 5.249622 5.291330 4.305820 38 H 1.080120 2.124077 3.375530 3.866245 3.399218 39 H 2.140936 1.079797 2.151419 3.401900 3.864809 40 H 3.866179 3.401660 2.151954 1.079983 2.140965 41 H 3.387724 3.864612 3.385230 2.139441 1.079658 42 H 8.253342 9.403696 9.519437 8.510913 7.225774 43 H 7.741957 8.996378 9.365008 8.566944 7.241938 31 32 33 34 35 31 C 0.000000 32 H 15.211717 0.000000 33 H 12.887655 4.154615 0.000000 34 H 11.999222 5.008530 3.571303 0.000000 35 H 13.369753 5.623174 7.018748 4.248498 0.000000 36 H 8.610447 6.655344 5.400900 4.512954 5.830642 37 H 6.579632 10.662798 7.283869 6.993545 10.108581 38 H 4.566895 12.439910 9.304533 8.861757 11.479440 39 H 2.665485 14.555262 11.642027 11.040655 13.203349 40 H 2.667024 13.168457 11.389880 10.313142 11.154991 41 H 4.582828 10.757799 8.958386 7.906940 9.023938 42 H 10.842746 4.579103 3.826605 4.525104 6.120249 43 H 10.741136 5.144392 2.779277 4.438609 7.171601 36 37 38 39 40 36 H 0.000000 37 H 5.516021 0.000000 38 H 6.584399 2.201807 0.000000 39 H 8.301421 4.644521 2.446115 0.000000 40 H 6.532244 6.312939 4.946173 4.292331 0.000000 41 H 4.105497 4.788136 4.288751 4.944405 2.472147 42 H 2.671179 7.014566 8.417081 10.329723 8.854926 43 H 3.370945 6.042198 7.687845 9.809497 9.104837 41 42 43 41 H 0.000000 42 H 6.496546 0.000000 43 H 6.738134 1.779756 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): 0.3357691 0.0584065 0.0555992 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 2821.9782130089 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 = 2821.9430219429 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= 0.001224 -0.000619 0.000322 Rot= 1.000000 0.000010 -0.000003 -0.000044 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2052 1758. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2008 751. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675835 A.U. after 7 cycles NFock= 7 Conv=0.66D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000006974 -0.000002855 0.000014614 2 9 0.000003001 0.000001535 -0.000000054 3 9 0.000006211 0.000000905 0.000000552 4 8 -0.000010057 -0.000020853 0.000005452 5 1 0.000007467 0.000003599 -0.000005997 6 7 0.000000714 0.000000665 -0.000007634 7 7 0.000001835 -0.000011295 -0.000003926 8 7 -0.000008857 -0.000013242 -0.000009925 9 7 0.000002282 -0.000006348 -0.000019209 10 7 0.000002868 0.000001518 0.000005201 11 6 -0.000002347 0.000014332 -0.000009211 12 6 0.000000065 0.000005778 0.000014892 13 6 -0.000020010 -0.000008178 0.000009512 14 6 0.000020712 0.000034988 -0.000007790 15 6 0.000007290 -0.000023891 0.000019054 16 6 -0.000000542 0.000017455 -0.000003314 17 6 -0.000011841 -0.000001121 -0.000010563 18 6 0.000007034 0.000001546 0.000009141 19 6 0.000006449 0.000004223 0.000011813 20 6 -0.000013763 0.000011353 -0.000018932 21 6 -0.000007843 -0.000009525 -0.000006444 22 6 -0.000003535 0.000012304 0.000010442 23 6 0.000008205 0.000007357 -0.000015897 24 6 -0.000007851 -0.000008406 0.000019664 25 6 0.000002130 0.000003850 -0.000000012 26 6 0.000001931 -0.000004412 -0.000011851 27 6 -0.000001350 0.000005283 0.000010689 28 6 0.000003068 -0.000004231 -0.000000364 29 6 0.000000827 0.000005801 0.000003779 30 6 0.000007504 -0.000008576 -0.000002865 31 6 0.000003770 -0.000004785 -0.000003182 32 1 -0.000001425 -0.000000760 -0.000002568 33 1 -0.000004855 0.000000209 0.000001611 34 1 -0.000002621 0.000000662 0.000004515 35 1 -0.000004501 -0.000000500 0.000001592 36 1 0.000001783 0.000000426 0.000000765 37 1 0.000000750 -0.000003479 -0.000001389 38 1 -0.000001701 0.000000562 0.000000670 39 1 0.000001639 -0.000000436 -0.000001384 40 1 0.000004065 -0.000002464 0.000000534 41 1 0.000001869 0.000000727 0.000000934 42 1 0.000005979 -0.000001712 -0.000002077 43 1 0.000000628 0.000001991 -0.000000838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034988 RMS 0.000008594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017746 RMS 0.000004166 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 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -3.02D-08 DEPred=-2.19D-08 R= 1.38D+00 Trust test= 1.38D+00 RLast= 2.88D-03 DXMaxT set to 1.56D-01 ITU= 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00116 0.00444 0.00576 0.01090 0.01185 Eigenvalues --- 0.01260 0.01549 0.01570 0.01668 0.01839 Eigenvalues --- 0.01851 0.01904 0.02017 0.02074 0.02118 Eigenvalues --- 0.02124 0.02162 0.02182 0.02188 0.02224 Eigenvalues --- 0.02225 0.02231 0.02254 0.02258 0.02267 Eigenvalues --- 0.02285 0.02355 0.02397 0.02423 0.02499 Eigenvalues --- 0.02528 0.02576 0.02646 0.03694 0.05153 Eigenvalues --- 0.05511 0.05624 0.06126 0.06669 0.07430 Eigenvalues --- 0.07880 0.08402 0.09384 0.12028 0.12767 Eigenvalues --- 0.15809 0.15847 0.15950 0.16001 0.16002 Eigenvalues --- 0.16006 0.16017 0.16055 0.16085 0.16111 Eigenvalues --- 0.16193 0.16586 0.19713 0.22035 0.22049 Eigenvalues --- 0.22978 0.23003 0.23509 0.23714 0.23820 Eigenvalues --- 0.23933 0.24086 0.24928 0.24980 0.25033 Eigenvalues --- 0.25108 0.25409 0.25833 0.25960 0.26633 Eigenvalues --- 0.28264 0.28546 0.32682 0.33874 0.34888 Eigenvalues --- 0.35258 0.35352 0.35485 0.35764 0.35810 Eigenvalues --- 0.35880 0.35943 0.35963 0.36069 0.36186 Eigenvalues --- 0.36325 0.36415 0.37068 0.37874 0.40165 Eigenvalues --- 0.41258 0.41308 0.42235 0.42647 0.42957 Eigenvalues --- 0.43946 0.45256 0.45908 0.46178 0.46690 Eigenvalues --- 0.47246 0.47318 0.47581 0.48016 0.49525 Eigenvalues --- 0.50542 0.51248 0.52312 0.52620 0.53802 Eigenvalues --- 0.54209 0.54658 0.55726 0.56219 0.57491 Eigenvalues --- 0.61363 0.75467 1.28902 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-4.84720316D-08. 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: 2.45382 -1.45382 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00112084 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33858 0.00000 0.00008 -0.00001 0.00007 3.33865 R2 3.16849 -0.00001 0.00004 -0.00003 0.00000 3.16850 R3 2.54963 -0.00000 -0.00003 0.00000 -0.00002 2.54961 R4 2.60348 0.00000 0.00004 0.00000 0.00005 2.60352 R5 1.82369 -0.00001 0.00000 -0.00001 -0.00001 1.82368 R6 2.66036 0.00002 0.00002 0.00002 0.00004 2.66040 R7 2.56480 0.00000 -0.00000 0.00001 0.00001 2.56481 R8 2.49033 0.00001 -0.00004 0.00002 -0.00002 2.49031 R9 2.55377 0.00000 -0.00001 0.00000 -0.00001 2.55377 R10 2.48893 -0.00000 -0.00000 -0.00000 -0.00001 2.48892 R11 2.53976 -0.00001 0.00003 -0.00002 0.00001 2.53976 R12 2.71941 0.00001 -0.00001 0.00001 -0.00000 2.71941 R13 2.53355 -0.00001 -0.00004 -0.00000 -0.00004 2.53351 R14 2.51829 0.00001 0.00000 0.00001 0.00001 2.51830 R15 2.19014 0.00000 0.00000 0.00000 0.00000 2.19015 R16 2.03587 0.00000 -0.00001 0.00000 -0.00000 2.03586 R17 2.03322 0.00000 -0.00001 0.00000 -0.00000 2.03321 R18 2.92243 -0.00001 -0.00004 -0.00004 -0.00008 2.92236 R19 2.04701 0.00000 -0.00001 0.00000 -0.00001 2.04700 R20 2.05589 -0.00000 -0.00001 0.00000 -0.00001 2.05588 R21 2.93887 -0.00001 0.00003 -0.00004 -0.00001 2.93885 R22 2.78267 -0.00000 0.00006 -0.00001 0.00004 2.78271 R23 2.63448 -0.00000 -0.00001 0.00000 -0.00001 2.63447 R24 2.62780 0.00001 0.00001 0.00001 0.00002 2.62781 R25 2.61311 0.00000 -0.00001 0.00000 -0.00001 2.61310 R26 2.03951 0.00000 -0.00001 0.00000 -0.00000 2.03951 R27 2.63001 -0.00000 0.00003 -0.00001 0.00002 2.63004 R28 2.61775 0.00000 -0.00002 0.00001 -0.00001 2.61774 R29 2.05251 0.00000 -0.00001 0.00000 -0.00000 2.05251 R30 2.58174 -0.00001 -0.00003 -0.00000 -0.00003 2.58171 R31 2.60110 0.00000 -0.00000 0.00000 0.00000 2.60110 R32 2.04222 0.00000 -0.00001 0.00001 -0.00001 2.04222 R33 2.65332 -0.00000 -0.00002 0.00001 -0.00001 2.65331 R34 2.03615 0.00000 -0.00000 0.00000 -0.00000 2.03615 R35 2.77324 -0.00000 0.00003 -0.00002 0.00002 2.77326 R36 2.64014 -0.00000 -0.00000 -0.00000 -0.00000 2.64014 R37 2.64207 -0.00000 0.00002 -0.00001 0.00001 2.64208 R38 2.61228 0.00001 -0.00001 0.00001 0.00000 2.61229 R39 2.04113 -0.00000 -0.00001 -0.00000 -0.00001 2.04112 R40 2.64059 -0.00000 0.00001 -0.00001 0.00000 2.64060 R41 2.04052 -0.00000 -0.00000 -0.00000 -0.00000 2.04052 R42 2.64229 0.00000 0.00000 0.00000 0.00001 2.64230 R43 2.69855 -0.00000 -0.00002 0.00001 -0.00002 2.69853 R44 2.61004 0.00000 -0.00001 0.00001 -0.00001 2.61003 R45 2.04087 -0.00000 0.00000 -0.00000 -0.00000 2.04087 R46 2.04026 0.00000 -0.00001 0.00000 -0.00000 2.04025 A1 1.55281 0.00000 -0.00001 0.00001 -0.00000 1.55280 A2 1.90713 -0.00000 0.00002 -0.00003 -0.00000 1.90712 A3 1.78886 0.00000 -0.00001 0.00001 0.00000 1.78887 A4 1.78508 0.00001 -0.00000 0.00000 -0.00000 1.78508 A5 1.91589 -0.00000 -0.00001 0.00002 0.00000 1.91589 A6 2.10724 0.00000 -0.00004 0.00001 -0.00003 2.10721 A7 2.25337 -0.00000 0.00008 -0.00002 0.00006 2.25343 A8 1.95717 0.00001 0.00003 0.00001 0.00004 1.95722 A9 2.01036 -0.00001 0.00001 -0.00001 -0.00000 2.01036 A10 2.15090 0.00000 0.00001 -0.00000 0.00001 2.15091 A11 2.12190 0.00001 -0.00002 0.00001 -0.00001 2.12189 A12 1.92446 -0.00000 0.00001 -0.00002 -0.00000 1.92446 A13 2.21968 0.00000 -0.00000 0.00002 0.00001 2.21969 A14 2.13904 -0.00000 -0.00001 -0.00000 -0.00001 2.13903 A15 1.92993 -0.00000 0.00001 -0.00002 -0.00002 1.92991 A16 1.87880 -0.00000 -0.00002 -0.00001 -0.00003 1.87877 A17 1.91741 0.00000 0.00003 -0.00000 0.00003 1.91745 A18 1.92787 0.00001 -0.00003 0.00003 0.00000 1.92788 A19 1.88823 0.00000 -0.00001 0.00002 0.00002 1.88825 A20 1.92186 -0.00000 0.00001 -0.00001 -0.00001 1.92186 A21 1.83128 -0.00001 -0.00003 -0.00001 -0.00005 1.83123 A22 1.95280 0.00000 -0.00004 0.00002 -0.00001 1.95279 A23 1.95661 -0.00000 0.00000 -0.00002 -0.00001 1.95660 A24 1.91904 0.00000 0.00005 0.00001 0.00006 1.91910 A25 1.94774 0.00001 0.00012 0.00002 0.00014 1.94788 A26 1.85805 -0.00001 -0.00010 -0.00002 -0.00012 1.85793 A27 2.09232 0.00000 -0.00004 0.00005 0.00001 2.09233 A28 2.12567 0.00000 0.00002 -0.00002 0.00000 2.12567 A29 2.06205 -0.00001 0.00002 -0.00003 -0.00001 2.06204 A30 2.06483 0.00001 -0.00000 0.00001 0.00001 2.06485 A31 2.13966 -0.00001 -0.00006 0.00001 -0.00006 2.13961 A32 2.07716 -0.00000 0.00006 -0.00002 0.00004 2.07720 A33 2.06157 0.00000 0.00002 -0.00000 0.00001 2.06158 A34 2.08875 0.00001 -0.00002 0.00002 0.00000 2.08876 A35 2.13199 -0.00001 -0.00001 -0.00001 -0.00002 2.13197 A36 2.08776 0.00001 -0.00000 0.00002 0.00001 2.08777 A37 2.05460 -0.00001 -0.00001 -0.00002 -0.00003 2.05457 A38 2.14002 0.00000 0.00001 0.00000 0.00002 2.14004 A39 2.05216 -0.00000 0.00002 -0.00003 -0.00001 2.05214 A40 2.03367 -0.00000 0.00002 -0.00003 -0.00001 2.03365 A41 2.08524 -0.00000 -0.00001 0.00000 -0.00001 2.08523 A42 2.16336 0.00001 -0.00001 0.00003 0.00002 2.16338 A43 2.22605 0.00001 -0.00000 0.00002 0.00002 2.22607 A44 2.04282 -0.00000 -0.00004 -0.00000 -0.00005 2.04277 A45 2.01429 -0.00000 0.00005 -0.00002 0.00003 2.01432 A46 1.96828 -0.00000 -0.00002 -0.00001 -0.00003 1.96825 A47 2.19337 0.00000 -0.00004 0.00002 -0.00002 2.19334 A48 2.12020 0.00000 0.00005 -0.00001 0.00005 2.12025 A49 1.95335 0.00000 0.00000 0.00001 0.00001 1.95336 A50 2.10036 -0.00000 -0.00005 -0.00001 -0.00006 2.10030 A51 2.22945 0.00000 0.00005 0.00000 0.00005 2.22950 A52 1.99314 -0.00001 -0.00000 -0.00002 -0.00002 1.99312 A53 2.10163 0.00000 -0.00002 -0.00000 -0.00002 2.10161 A54 2.18837 0.00001 0.00002 0.00002 0.00004 2.18841 A55 2.12083 0.00000 0.00004 -0.00000 0.00004 2.12086 A56 2.07866 -0.00000 -0.00002 -0.00000 -0.00002 2.07864 A57 2.08370 0.00000 -0.00002 0.00000 -0.00002 2.08368 A58 2.10322 -0.00000 0.00001 -0.00000 0.00001 2.10323 A59 2.10822 0.00000 0.00002 0.00000 0.00003 2.10825 A60 2.07173 -0.00000 -0.00004 -0.00000 -0.00004 2.07169 A61 2.08848 -0.00000 0.00001 -0.00000 0.00001 2.08848 A62 2.09984 -0.00000 -0.00000 -0.00000 -0.00001 2.09984 A63 2.09487 0.00000 -0.00000 0.00000 -0.00000 2.09487 A64 2.09908 0.00000 -0.00001 0.00000 -0.00001 2.09907 A65 2.09150 -0.00000 -0.00000 -0.00000 -0.00001 2.09150 A66 2.09261 0.00000 0.00002 -0.00000 0.00002 2.09262 A67 2.08761 -0.00000 0.00000 -0.00000 0.00000 2.08761 A68 2.09416 0.00000 -0.00000 0.00000 -0.00000 2.09416 A69 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A70 2.10428 0.00000 0.00001 -0.00000 0.00001 2.10430 A71 2.07957 0.00000 -0.00002 0.00001 -0.00001 2.07956 A72 2.09933 -0.00000 0.00000 -0.00001 -0.00000 2.09932 A73 3.14198 0.00000 -0.00005 0.00003 -0.00003 3.14196 A74 3.14125 0.00000 -0.00008 0.00002 -0.00006 3.14119 D1 -0.00593 -0.00000 -0.00001 0.00005 0.00004 -0.00589 D2 3.08041 -0.00000 -0.00011 0.00006 -0.00004 3.08037 D3 0.00220 0.00000 0.00004 -0.00005 -0.00001 0.00219 D4 3.13738 0.00000 0.00019 -0.00001 0.00018 3.13756 D5 -2.84989 0.00001 -0.00059 0.00032 -0.00028 -2.85016 D6 -0.76967 0.00001 -0.00058 0.00033 -0.00024 -0.76991 D7 1.31634 -0.00000 -0.00072 0.00031 -0.00041 1.31593 D8 0.00313 0.00000 -0.00004 0.00004 -0.00001 0.00312 D9 3.13666 -0.00000 0.00003 -0.00002 0.00001 3.13667 D10 -0.01125 -0.00000 0.00003 -0.00001 0.00002 -0.01122 D11 3.13340 -0.00000 0.00001 -0.00003 -0.00002 3.13338 D12 -0.01278 0.00000 -0.00001 0.00003 0.00003 -0.01276 D13 -3.04123 -0.00000 -0.00023 0.00000 -0.00023 -3.04146 D14 0.00597 -0.00000 0.00003 -0.00004 -0.00001 0.00596 D15 -3.12771 -0.00000 -0.00004 0.00001 -0.00003 -3.12774 D16 0.01591 -0.00000 -0.00002 -0.00002 -0.00003 0.01588 D17 -3.12857 0.00000 0.00001 0.00000 0.00001 -3.12856 D18 3.03211 0.00000 0.00021 0.00002 0.00024 3.03235 D19 -0.11237 0.00000 0.00024 0.00004 0.00028 -0.11209 D20 1.76026 0.00000 0.00023 -0.00001 0.00022 1.76047 D21 -0.34715 -0.00000 0.00027 -0.00003 0.00024 -0.34691 D22 -2.43995 0.00000 0.00025 0.00000 0.00025 -2.43970 D23 -1.24398 0.00000 -0.00003 -0.00006 -0.00008 -1.24407 D24 2.93180 -0.00000 0.00001 -0.00007 -0.00006 2.93174 D25 0.83900 0.00000 -0.00001 -0.00004 -0.00005 0.83895 D26 0.00814 0.00000 -0.00002 -0.00004 -0.00006 0.00808 D27 -3.08082 -0.00000 0.00007 -0.00005 0.00002 -3.08080 D28 -0.00654 0.00000 0.00005 0.00000 0.00005 -0.00648 D29 -3.13873 -0.00000 -0.00001 0.00000 -0.00001 -3.13874 D30 1.21134 -0.00000 0.00007 -0.00007 0.00000 1.21134 D31 -0.89139 -0.00000 0.00011 -0.00009 0.00001 -0.89137 D32 -2.94908 0.00000 0.00012 -0.00008 0.00004 -2.94904 D33 -2.99392 -0.00000 0.00003 -0.00008 -0.00005 -2.99396 D34 1.18655 -0.00000 0.00007 -0.00011 -0.00003 1.18651 D35 -0.87115 -0.00000 0.00009 -0.00010 -0.00001 -0.87116 D36 -0.88918 -0.00000 0.00003 -0.00007 -0.00004 -0.88922 D37 -2.99190 -0.00000 0.00006 -0.00009 -0.00003 -2.99193 D38 1.23359 0.00000 0.00008 -0.00008 -0.00001 1.23358 D39 -0.06935 0.00000 0.00007 0.00005 0.00012 -0.06923 D40 -3.12428 0.00000 0.00014 0.00001 0.00015 -3.12414 D41 1.95829 -0.00000 0.00004 0.00006 0.00010 1.95839 D42 -1.09664 -0.00000 0.00010 0.00002 0.00012 -1.09652 D43 -2.21243 0.00001 0.00015 0.00007 0.00023 -2.21220 D44 1.01583 0.00001 0.00022 0.00003 0.00025 1.01608 D45 0.10767 -0.00000 0.00022 -0.00011 0.00011 0.10778 D46 -3.02540 -0.00000 0.00030 -0.00011 0.00018 -3.02522 D47 -1.94085 0.00000 0.00018 -0.00010 0.00008 -1.94077 D48 1.20926 0.00000 0.00026 -0.00010 0.00016 1.20942 D49 2.24835 -0.00000 0.00011 -0.00011 0.00001 2.24836 D50 -0.88472 -0.00000 0.00019 -0.00011 0.00008 -0.88464 D51 -3.08646 -0.00000 0.00016 -0.00011 0.00005 -3.08642 D52 -0.00485 -0.00000 0.00010 -0.00006 0.00003 -0.00481 D53 -0.02840 -0.00000 0.00009 -0.00007 0.00003 -0.02838 D54 3.05322 0.00000 0.00003 -0.00002 0.00001 3.05323 D55 0.03846 0.00000 -0.00019 0.00014 -0.00005 0.03840 D56 3.13377 0.00000 -0.00024 0.00017 -0.00007 3.13369 D57 -3.01792 0.00000 -0.00012 0.00009 -0.00003 -3.01795 D58 0.07739 0.00000 -0.00017 0.00012 -0.00005 0.07734 D59 3.13603 -0.00000 0.00012 -0.00010 0.00002 3.13604 D60 -0.05067 -0.00000 0.00002 -0.00003 -0.00000 -0.05067 D61 0.05221 -0.00000 0.00018 -0.00015 0.00003 0.05225 D62 -3.13448 -0.00000 0.00008 -0.00007 0.00001 -3.13447 D63 -3.10176 0.00000 -0.00017 0.00015 -0.00001 -3.10177 D64 0.08174 0.00000 -0.00011 0.00012 0.00000 0.08174 D65 0.08562 0.00000 -0.00007 0.00008 0.00001 0.08563 D66 -3.01407 0.00000 -0.00002 0.00004 0.00002 -3.01405 D67 -0.03774 -0.00000 -0.00001 -0.00003 -0.00003 -0.03778 D68 3.05981 -0.00000 -0.00006 0.00001 -0.00005 3.05976 D69 3.05061 -0.00000 0.00008 -0.00004 0.00004 3.05065 D70 -0.04341 -0.00000 0.00013 -0.00007 0.00006 -0.04335 D71 0.08465 -0.00000 0.00032 -0.00005 0.00027 0.08492 D72 -3.11669 0.00000 0.00022 -0.00004 0.00018 -3.11651 D73 -3.06535 -0.00000 0.00025 -0.00005 0.00019 -3.06515 D74 0.01650 -0.00000 0.00014 -0.00004 0.00010 0.01661 D75 0.00194 -0.00000 -0.00006 0.00004 -0.00003 0.00191 D76 3.13359 -0.00000 0.00001 0.00004 0.00004 3.13363 D77 -3.13266 -0.00000 -0.00022 -0.00000 -0.00023 -3.13289 D78 -0.00100 -0.00000 -0.00015 -0.00000 -0.00016 -0.00116 D79 -3.08299 -0.00000 -0.00191 -0.00014 -0.00205 -3.08504 D80 0.05945 -0.00000 -0.00185 -0.00014 -0.00199 0.05747 D81 0.06912 -0.00001 -0.00198 -0.00014 -0.00212 0.06699 D82 -3.07162 -0.00000 -0.00192 -0.00014 -0.00206 -3.07369 D83 -3.13858 0.00000 0.00002 0.00000 0.00002 -3.13856 D84 0.00796 -0.00000 -0.00012 -0.00001 -0.00013 0.00783 D85 0.00216 -0.00000 -0.00004 0.00000 -0.00004 0.00212 D86 -3.13449 -0.00000 -0.00018 -0.00001 -0.00019 -3.13468 D87 3.13875 -0.00000 -0.00002 -0.00000 -0.00002 3.13873 D88 -0.00140 -0.00000 -0.00004 0.00000 -0.00004 -0.00144 D89 -0.00201 0.00000 0.00004 -0.00000 0.00004 -0.00197 D90 3.14102 0.00000 0.00002 0.00000 0.00003 3.14105 D91 -0.00068 0.00000 0.00002 0.00000 0.00002 -0.00067 D92 -3.14088 -0.00000 -0.00003 -0.00000 -0.00003 -3.14091 D93 3.13606 0.00000 0.00015 0.00001 0.00017 3.13623 D94 -0.00413 0.00000 0.00010 0.00001 0.00011 -0.00402 D95 -0.00096 0.00000 0.00001 -0.00000 0.00001 -0.00095 D96 3.14097 -0.00000 -0.00001 -0.00000 -0.00001 3.14096 D97 3.13923 0.00000 0.00006 0.00000 0.00006 3.13929 D98 -0.00202 0.00000 0.00004 0.00000 0.00004 -0.00198 D99 0.00111 -0.00000 -0.00001 0.00000 -0.00001 0.00110 D100 -3.14124 0.00000 0.00001 0.00000 0.00001 -3.14123 D101 -3.14082 0.00000 0.00001 0.00000 0.00001 -3.14081 D102 0.00002 0.00000 0.00002 0.00000 0.00003 0.00004 D103 0.00039 -0.00000 -0.00002 0.00000 -0.00001 0.00037 D104 3.14052 -0.00000 0.00000 -0.00000 0.00000 3.14052 D105 -3.14045 -0.00000 -0.00003 -0.00000 -0.00003 -3.14048 D106 -0.00031 -0.00000 -0.00001 -0.00000 -0.00002 -0.00033 Item Value Threshold Converged? Maximum Force 0.000018 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.006978 0.000006 NO RMS Displacement 0.001121 0.000004 NO Predicted change in Energy=-2.423606D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.231663 5.345047 7.761818 2 9 0 -0.189012 7.366656 1.401903 3 9 0 2.985004 10.101691 4.850951 4 8 0 2.748519 5.900522 5.089021 5 1 0 1.805450 5.709212 5.015962 6 7 0 4.881294 6.220915 1.539245 7 7 0 4.824433 8.229984 2.568128 8 7 0 4.701406 7.229373 3.468081 9 7 0 1.896773 7.717830 8.766884 10 7 0 -0.124630 9.166410 15.929744 11 6 0 4.933217 7.572900 1.431859 12 6 0 4.725827 6.043658 2.835798 13 6 0 4.431929 7.514500 4.852619 14 6 0 2.934980 7.293493 5.171666 15 6 0 2.054471 8.058292 4.142902 16 6 0 1.276415 7.347367 3.230358 17 6 0 0.557563 8.058744 2.287323 18 6 0 0.542608 9.450194 2.262305 19 6 0 1.345677 10.159429 3.140358 20 6 0 2.092345 9.444018 4.033178 21 6 0 2.579725 7.822307 6.499276 22 6 0 2.226310 7.106103 7.620324 23 6 0 1.796334 5.503465 9.373246 24 6 0 1.659631 6.849294 9.749380 25 6 0 1.279734 7.324037 11.085040 26 6 0 1.090926 6.438084 12.148681 27 6 0 0.729643 6.907851 13.397568 28 6 0 0.553183 8.279746 13.595894 29 6 0 0.741654 9.174727 12.538269 30 6 0 1.102397 8.694986 11.294349 31 6 0 0.179231 8.768980 14.884305 32 1 0 5.061456 8.086231 0.493409 33 1 0 4.630952 5.107340 3.357269 34 1 0 1.257467 6.268735 3.198735 35 1 0 -0.139132 9.935716 1.570061 36 1 0 2.586471 8.896416 6.618211 37 1 0 1.649878 4.629298 9.985907 38 1 0 1.228063 5.375207 12.014033 39 1 0 0.585153 6.220359 14.217590 40 1 0 0.604383 10.234166 12.696712 41 1 0 1.249783 9.376259 10.469848 42 1 0 4.709917 8.545309 5.035730 43 1 0 5.015909 6.851154 5.487063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.098950 0.000000 3 F 5.627285 5.426852 0.000000 4 O 2.778405 4.936951 4.214550 0.000000 5 H 2.802499 4.448193 4.551094 0.965048 0.000000 6 N 6.819685 5.199960 5.442769 4.153587 4.670141 7 N 6.482263 5.219200 3.478228 4.011323 4.632542 8 N 5.299669 5.310756 3.620577 2.864797 3.618479 9 N 2.598541 7.662687 4.711855 4.189840 4.255856 10 N 9.320405 14.639038 11.544879 11.680851 11.609826 11 C 7.233954 5.126467 4.677660 4.576525 5.109017 12 C 5.565481 5.287912 4.853755 3.001208 3.659723 13 C 4.243953 5.769089 2.964313 2.344074 3.191260 14 C 3.316622 4.896508 2.826896 1.407823 1.951930 15 C 4.526550 3.608968 2.354295 2.456180 2.518417 16 C 5.045385 2.343309 3.623796 2.777604 2.480285 17 C 6.335366 1.349195 4.079006 4.160256 3.810905 18 C 7.067516 2.369955 3.618126 5.045448 4.813766 19 C 6.732097 3.630025 2.369990 4.889125 4.851156 20 C 5.542900 4.055075 1.377725 3.755228 3.872590 21 C 2.802139 5.818654 2.841974 2.389680 2.695347 22 C 1.766739 6.676109 4.149530 2.851951 2.985151 23 C 1.676696 8.423502 6.558031 4.406687 4.362148 24 C 2.557418 8.565368 6.027381 4.879016 4.870965 25 C 3.983262 9.793986 7.034712 6.335295 6.302201 26 C 4.662679 10.862492 8.382506 7.271546 7.205378 27 C 6.038220 12.039536 9.398508 8.609444 8.534953 28 C 6.742863 12.250633 9.257823 9.102038 9.043841 29 C 6.300878 11.320509 8.061436 8.380885 8.350243 30 C 4.997611 10.064427 6.858601 7.001774 6.987652 31 C 8.164902 13.560136 10.503175 10.525060 10.459013 32 H 8.267502 5.376854 5.230861 5.589871 6.058489 33 H 5.021268 5.670980 5.466605 2.677994 3.331211 34 H 4.756468 2.554670 4.517273 2.435570 1.978804 35 H 8.064290 2.575041 4.533432 6.083125 5.789557 36 H 3.747792 6.103552 2.175943 3.367501 3.651776 37 H 2.407767 9.195639 7.622167 5.177114 5.088297 38 H 4.369149 10.889963 8.759923 7.109398 7.029789 39 H 6.719684 12.890119 10.419115 9.386864 9.296254 40 H 7.134753 11.680103 8.200053 9.014142 8.995093 41 H 4.954613 9.398738 5.925306 6.578774 6.595520 42 H 4.880059 6.212361 2.330621 3.293148 4.059528 43 H 3.898063 6.636677 3.885255 2.490622 3.439915 6 7 8 9 10 6 N 0.000000 7 N 2.257917 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961588 6.874451 6.015137 0.000000 10 N 15.518430 14.279457 13.503177 7.582283 0.000000 11 C 1.357236 1.317080 2.077966 7.939999 15.437284 12 C 1.317816 2.204856 1.343986 6.781164 14.308387 13 C 3.585211 2.425876 1.439049 4.667958 12.091060 14 C 4.258291 3.350442 2.454909 3.766103 11.340426 15 C 4.259802 3.190937 2.854602 4.639180 12.037693 16 C 4.138105 3.715642 3.435259 5.583476 12.905280 17 C 4.757298 4.279528 4.387880 6.625287 13.704305 18 C 5.456671 4.462787 4.866369 6.866178 13.686659 19 C 5.529561 4.018949 4.466939 6.158157 12.911866 20 C 4.938252 3.329348 3.468601 5.042415 12.104558 21 C 5.697682 4.545199 3.747165 2.370525 9.902216 22 C 6.694178 5.791203 4.835537 1.340674 8.877964 23 C 8.450046 7.931766 6.803615 2.298081 7.752092 24 C 8.841962 7.968228 6.989391 1.332626 6.837361 25 C 10.262081 9.269488 8.350740 2.430978 5.370078 26 C 11.268282 10.437287 9.434751 3.704549 4.818483 27 C 12.582842 11.652988 10.699206 4.843707 3.498969 28 C 12.974364 11.826144 10.994710 5.043840 2.586979 29 C 12.117762 10.815052 10.086246 4.204782 3.500374 30 C 10.750030 9.498248 8.737927 2.823817 4.818166 31 C 14.376809 13.174089 12.375404 6.440318 1.158976 32 H 2.146075 2.093157 3.116491 8.865740 16.320010 33 H 2.146609 3.226621 2.126092 6.599570 14.041322 34 H 3.986014 4.119151 3.585539 5.789031 13.129559 35 H 6.245428 5.342531 5.861534 7.801166 14.380283 36 H 6.182266 4.675017 4.144310 2.545887 9.701938 37 H 9.182668 8.835507 7.652076 3.329565 7.685276 38 H 11.125758 10.502797 9.409322 4.059437 5.615673 39 H 13.386457 12.558664 11.554808 5.802840 3.480586 40 H 12.605047 11.154092 10.534800 4.842082 3.481962 41 H 10.143951 8.748100 8.096145 2.463548 5.634138 42 H 4.202093 2.490302 2.046774 4.745525 11.934745 43 H 4.000074 3.233886 2.078040 4.608402 11.867398 11 12 13 14 15 11 C 0.000000 12 C 2.086296 0.000000 13 C 3.457787 2.513428 0.000000 14 C 4.249373 3.197733 1.546445 0.000000 15 C 3.984035 3.592132 2.540022 1.555175 0.000000 16 C 4.081380 3.708608 3.552032 2.553902 1.394103 17 C 4.484887 4.662169 4.678425 3.815385 2.384095 18 C 4.846785 5.425191 5.058009 4.340413 2.785636 19 C 4.741260 5.334579 4.410491 3.855604 2.433569 20 C 4.282347 4.464459 3.141365 2.575063 1.390579 21 C 5.592838 4.603305 2.497375 1.472548 2.425712 22 C 6.770697 5.501642 3.562546 2.556023 3.609523 23 C 8.785682 7.184147 5.605952 4.706802 5.826686 24 C 8.967783 7.605802 5.666252 4.772766 5.748928 25 C 10.324425 9.031330 6.986822 6.140746 7.023719 26 C 11.441209 10.004892 8.096511 7.267117 8.224718 27 C 12.700020 11.325516 9.332262 8.525122 9.419530 28 C 12.947898 11.755455 9.595579 8.809840 9.574026 29 C 11.978622 10.946012 8.685834 7.913063 8.570420 30 C 10.639688 9.576318 7.346783 6.542919 7.242584 31 C 14.317796 13.163033 10.967857 10.203262 10.927000 32 H 1.077332 3.125946 4.441384 5.199657 4.728799 33 H 3.142857 1.075930 2.840792 3.308719 3.995446 34 H 4.281802 3.494553 3.790049 2.785074 2.174669 35 H 5.597386 6.357517 6.126342 5.422459 3.867315 36 H 5.844413 5.198242 2.903915 2.187079 2.666952 37 H 9.623764 7.911127 6.512668 5.650339 6.786929 38 H 11.425429 9.844856 8.131862 7.308308 8.356830 39 H 13.572395 12.112869 10.206623 9.407552 10.345831 40 H 12.357914 11.479733 9.142017 8.408659 8.944543 41 H 9.924970 9.025953 6.719037 5.937048 6.512665 42 H 3.739429 3.331398 1.083224 2.176218 2.843540 43 H 4.119761 2.786648 1.087925 2.150676 3.469015 16 17 18 19 20 16 C 0.000000 17 C 1.382795 0.000000 18 C 2.428473 1.391755 0.000000 19 C 2.814354 2.400348 1.385249 0.000000 20 C 2.388767 2.706021 2.353235 1.366181 0.000000 21 C 3.551057 4.678204 4.975116 4.274030 2.991509 22 C 4.498034 5.668611 6.085884 5.492577 4.283855 23 C 6.434699 7.633761 8.228850 7.792944 6.643185 24 C 6.549243 7.639348 8.004294 7.398293 6.292441 25 C 7.854717 8.857830 9.105193 8.435743 7.408334 26 C 8.966475 10.007867 10.349584 9.750035 8.712053 27 C 10.191384 11.171022 11.423335 10.777876 9.796985 28 C 10.432485 11.310732 11.393872 10.652675 9.755516 29 C 9.500654 10.313157 10.281583 9.468643 8.615884 30 C 8.177671 9.045893 9.080833 8.288024 7.366522 31 C 11.791491 12.622659 12.645591 11.883359 11.039141 32 H 4.728990 4.848086 5.040772 5.011138 4.815514 33 H 4.035684 5.142769 6.064147 6.030230 5.070321 34 H 1.079262 2.127128 3.392581 3.892132 3.387587 35 H 3.385249 2.126704 1.086141 2.172680 3.359792 36 H 3.948841 4.855384 4.843342 3.902593 2.688202 37 H 7.291420 8.498379 9.171756 8.805477 7.668917 38 H 9.002483 10.112361 10.591108 10.081900 8.999792 39 H 11.066492 12.071110 12.383960 11.781329 10.788227 40 H 9.919530 10.634380 10.463999 9.585353 8.825825 41 H 7.518466 8.316774 8.238284 7.371836 6.491935 42 H 4.059972 5.003252 5.086961 4.185203 2.943547 43 H 4.395766 5.619027 6.096269 5.470129 4.169407 21 22 23 24 25 21 C 0.000000 22 C 1.376445 0.000000 23 C 3.774975 2.413724 0.000000 24 C 3.515183 2.218098 1.404072 0.000000 25 C 4.792440 3.598299 2.551783 1.467545 0.000000 26 C 6.004030 4.716075 3.012333 2.499832 1.397102 27 C 7.200380 5.971254 4.393780 3.765313 2.413214 28 C 7.394466 6.315397 5.204221 4.250422 2.783100 29 C 6.455772 5.538014 4.960634 3.745427 2.413806 30 C 5.092818 4.157667 3.789194 2.470631 1.398128 31 C 8.773100 7.727944 6.606843 5.678400 4.211102 32 H 6.503775 7.732505 9.807304 9.938584 11.272312 33 H 4.631499 5.286869 6.662128 7.261008 8.709927 34 H 3.880145 4.603291 6.245046 6.588607 7.956630 35 H 6.012972 7.085740 9.180445 8.925403 9.968393 36 H 1.080694 2.083067 4.441469 3.854084 4.912483 37 H 4.818353 3.473157 1.077484 2.232581 2.933720 38 H 6.182867 4.826715 2.704282 2.736391 2.159545 39 H 8.131231 6.855790 5.044657 4.638421 3.393142 40 H 6.937381 6.179413 5.903025 4.610604 3.394472 41 H 4.466426 3.771870 4.061994 2.659437 2.142656 42 H 2.683731 3.862608 6.046141 5.865084 7.060581 43 H 2.811175 3.521032 5.223442 5.425123 6.746849 26 27 28 29 30 26 C 0.000000 27 C 1.382363 0.000000 28 C 2.403188 1.397343 0.000000 29 C 2.786213 2.424307 1.398243 0.000000 30 C 2.413219 2.785019 2.402326 1.381168 0.000000 31 C 3.707817 2.444819 1.428003 2.446392 3.707492 32 H 12.422836 13.662742 13.857745 12.842281 11.519767 33 H 9.570348 10.921064 11.468295 10.768520 9.397826 34 H 8.953097 10.232462 10.613252 9.794782 8.452793 35 H 11.209535 12.239799 12.159038 11.029799 9.881426 36 H 6.234271 7.304922 7.294011 6.207084 4.910123 37 H 2.874321 4.204530 5.249811 5.291535 4.305993 38 H 1.080112 2.124050 3.375513 3.866234 3.399216 39 H 2.140933 1.079795 2.151418 3.401896 3.864797 40 H 3.866174 3.401656 2.151955 1.079981 2.140961 41 H 3.387712 3.864600 3.385227 2.139434 1.079656 42 H 8.254184 9.404477 9.519736 8.510662 7.225435 43 H 7.742950 8.997299 9.365359 8.566666 7.241537 31 32 33 34 35 31 C 0.000000 32 H 15.211843 0.000000 33 H 12.887900 4.154615 0.000000 34 H 11.998598 5.009233 3.571325 0.000000 35 H 13.369058 5.623691 7.018620 4.248508 0.000000 36 H 8.610421 6.655461 5.400994 4.512624 5.830341 37 H 6.579823 10.662869 7.283829 6.993386 10.108664 38 H 4.566859 12.440633 9.305426 8.860516 11.477980 39 H 2.665474 14.555820 11.642760 11.039452 13.201835 40 H 2.667037 13.168133 11.389591 10.313231 11.155458 41 H 4.582826 10.757433 8.957943 7.907329 9.024870 42 H 10.843042 4.578976 3.826630 4.525125 6.120242 43 H 10.741493 5.144324 2.779406 4.438642 7.171602 36 37 38 39 40 36 H 0.000000 37 H 5.516056 0.000000 38 H 6.584761 2.201728 0.000000 39 H 8.301632 4.644594 2.446073 0.000000 40 H 6.531953 6.313166 4.946161 4.292328 0.000000 41 H 4.105130 4.788311 4.288753 4.944391 2.472138 42 H 2.671431 7.014501 8.418406 10.330809 8.854280 43 H 3.371167 6.042053 7.689443 9.810790 9.104140 41 42 43 41 H 0.000000 42 H 6.495586 0.000000 43 H 6.737063 1.779746 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): 0.3357377 0.0584071 0.0556004 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 2821.9685615912 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 = 2821.9333709263 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= 0.001856 -0.000975 0.000522 Rot= 1.000000 0.000016 -0.000004 -0.000067 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2847 1714. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2001 737. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675838 A.U. after 7 cycles NFock= 7 Conv=0.96D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000012098 0.000008480 0.000009702 2 9 -0.000000308 -0.000001643 -0.000004765 3 9 -0.000002143 -0.000007294 -0.000005832 4 8 -0.000005238 -0.000012971 0.000009166 5 1 0.000003021 0.000002344 -0.000006536 6 7 0.000002024 0.000004895 -0.000018045 7 7 0.000001333 -0.000013059 -0.000003855 8 7 0.000001901 -0.000013820 -0.000009904 9 7 0.000000660 0.000003805 -0.000011541 10 7 0.000006032 0.000001022 0.000001590 11 6 -0.000004108 0.000011160 -0.000012764 12 6 -0.000004568 0.000010554 0.000028287 13 6 -0.000019248 -0.000000461 0.000010737 14 6 -0.000000840 0.000017368 0.000005529 15 6 0.000010435 -0.000014148 0.000015951 16 6 0.000000387 0.000011872 -0.000003253 17 6 -0.000006581 0.000010302 -0.000004129 18 6 0.000003669 -0.000009011 0.000004558 19 6 -0.000001036 0.000008320 0.000006111 20 6 0.000005341 0.000010599 -0.000000429 21 6 0.000002634 -0.000007685 -0.000021161 22 6 0.000002897 -0.000010614 0.000009565 23 6 0.000012171 0.000001401 -0.000016906 24 6 -0.000011427 -0.000003942 0.000019997 25 6 0.000002604 0.000007954 -0.000003111 26 6 0.000001791 -0.000003760 -0.000009502 27 6 -0.000000973 0.000007851 0.000008417 28 6 0.000006804 -0.000006603 -0.000006266 29 6 0.000000567 0.000004107 0.000007295 30 6 0.000006988 -0.000010986 -0.000005428 31 6 -0.000002888 -0.000002680 0.000004430 32 1 -0.000000937 -0.000001229 -0.000004146 33 1 -0.000003652 -0.000001158 0.000001559 34 1 -0.000006306 -0.000000123 0.000000758 35 1 -0.000005288 0.000002209 0.000001341 36 1 0.000001414 0.000003649 0.000004116 37 1 0.000000340 -0.000003987 -0.000000791 38 1 -0.000000842 -0.000001298 -0.000000765 39 1 0.000001574 -0.000001268 -0.000000274 40 1 0.000003828 -0.000001354 0.000000805 41 1 0.000001764 0.000001524 0.000000897 42 1 0.000007308 0.000000322 -0.000000370 43 1 0.000000993 -0.000000642 -0.000001036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028287 RMS 0.000007776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024698 RMS 0.000004210 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 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -3.34D-08 DEPred=-2.42D-08 R= 1.38D+00 Trust test= 1.38D+00 RLast= 4.29D-03 DXMaxT set to 1.56D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00094 0.00421 0.00581 0.00982 0.01124 Eigenvalues --- 0.01258 0.01557 0.01592 0.01714 0.01839 Eigenvalues --- 0.01851 0.01910 0.01982 0.02074 0.02118 Eigenvalues --- 0.02124 0.02179 0.02182 0.02188 0.02224 Eigenvalues --- 0.02225 0.02229 0.02253 0.02258 0.02266 Eigenvalues --- 0.02295 0.02343 0.02400 0.02442 0.02506 Eigenvalues --- 0.02539 0.02572 0.02604 0.03605 0.05285 Eigenvalues --- 0.05524 0.05650 0.06143 0.06691 0.07646 Eigenvalues --- 0.07850 0.08416 0.09310 0.11985 0.12735 Eigenvalues --- 0.15811 0.15883 0.15949 0.15996 0.16001 Eigenvalues --- 0.16004 0.16007 0.16038 0.16088 0.16117 Eigenvalues --- 0.16350 0.16526 0.19770 0.22031 0.22042 Eigenvalues --- 0.22896 0.23001 0.23387 0.23675 0.23792 Eigenvalues --- 0.23905 0.24055 0.24953 0.24981 0.25038 Eigenvalues --- 0.25181 0.25377 0.25845 0.25892 0.27280 Eigenvalues --- 0.28330 0.28373 0.32425 0.33859 0.34885 Eigenvalues --- 0.34977 0.35237 0.35488 0.35751 0.35807 Eigenvalues --- 0.35877 0.35918 0.35949 0.36085 0.36198 Eigenvalues --- 0.36324 0.36434 0.36955 0.37535 0.40219 Eigenvalues --- 0.41268 0.41658 0.42229 0.42573 0.42959 Eigenvalues --- 0.43869 0.45311 0.46117 0.46187 0.46890 Eigenvalues --- 0.47235 0.47260 0.47455 0.48218 0.49476 Eigenvalues --- 0.50442 0.50878 0.52308 0.52523 0.54076 Eigenvalues --- 0.54453 0.55047 0.55941 0.56887 0.58078 Eigenvalues --- 0.61173 0.74409 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-3.45372878D-08. 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: 1.83043 -0.83043 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00104001 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 -0.00001 0.00006 -0.00003 0.00002 3.33868 R2 3.16850 -0.00001 0.00000 -0.00003 -0.00003 3.16847 R3 2.54961 0.00001 -0.00002 0.00001 -0.00001 2.54960 R4 2.60352 -0.00001 0.00004 -0.00001 0.00003 2.60355 R5 1.82368 -0.00000 -0.00001 -0.00000 -0.00001 1.82366 R6 2.66040 0.00001 0.00003 0.00002 0.00005 2.66045 R7 2.56481 0.00000 0.00001 -0.00000 0.00001 2.56481 R8 2.49031 0.00002 -0.00002 0.00002 0.00001 2.49032 R9 2.55377 0.00001 -0.00000 0.00000 -0.00000 2.55377 R10 2.48892 0.00000 -0.00001 0.00000 -0.00000 2.48892 R11 2.53976 -0.00002 0.00001 -0.00002 -0.00001 2.53975 R12 2.71941 0.00001 -0.00000 0.00002 0.00002 2.71943 R13 2.53351 -0.00000 -0.00004 0.00000 -0.00003 2.53347 R14 2.51830 0.00001 0.00001 0.00000 0.00001 2.51831 R15 2.19015 0.00000 0.00000 -0.00000 0.00000 2.19015 R16 2.03586 0.00000 -0.00000 0.00000 0.00000 2.03586 R17 2.03321 0.00000 -0.00000 0.00000 -0.00000 2.03321 R18 2.92236 -0.00000 -0.00006 0.00000 -0.00006 2.92230 R19 2.04700 0.00000 -0.00001 0.00000 -0.00000 2.04699 R20 2.05588 0.00000 -0.00000 0.00000 -0.00000 2.05588 R21 2.93885 -0.00001 -0.00001 -0.00002 -0.00003 2.93882 R22 2.78271 -0.00001 0.00004 -0.00003 0.00001 2.78272 R23 2.63447 0.00000 -0.00001 0.00000 -0.00000 2.63447 R24 2.62781 0.00000 0.00001 0.00001 0.00003 2.62784 R25 2.61310 0.00000 -0.00000 0.00000 -0.00000 2.61310 R26 2.03951 0.00000 -0.00000 0.00000 0.00000 2.03951 R27 2.63004 -0.00001 0.00002 -0.00001 0.00001 2.63004 R28 2.61774 0.00001 -0.00001 0.00001 0.00000 2.61774 R29 2.05251 0.00000 -0.00000 0.00000 0.00000 2.05251 R30 2.58171 0.00000 -0.00003 0.00001 -0.00002 2.58169 R31 2.60110 0.00000 0.00000 -0.00000 0.00000 2.60111 R32 2.04222 0.00000 -0.00001 0.00001 0.00000 2.04222 R33 2.65331 0.00000 -0.00001 0.00001 0.00000 2.65332 R34 2.03615 0.00000 -0.00000 0.00000 0.00000 2.03615 R35 2.77326 -0.00001 0.00001 -0.00001 -0.00000 2.77326 R36 2.64014 -0.00000 -0.00000 -0.00000 -0.00001 2.64013 R37 2.64208 -0.00001 0.00001 -0.00001 0.00000 2.64208 R38 2.61229 0.00001 0.00000 0.00001 0.00001 2.61230 R39 2.04112 0.00000 -0.00001 0.00000 -0.00001 2.04111 R40 2.64060 -0.00001 0.00000 -0.00001 -0.00001 2.64059 R41 2.04052 -0.00000 -0.00000 -0.00000 -0.00000 2.04051 R42 2.64230 -0.00000 0.00000 -0.00000 0.00000 2.64230 R43 2.69853 0.00000 -0.00001 0.00001 -0.00001 2.69853 R44 2.61003 0.00001 -0.00001 0.00001 0.00000 2.61003 R45 2.04087 -0.00000 -0.00000 -0.00000 -0.00000 2.04086 R46 2.04025 0.00000 -0.00000 0.00000 -0.00000 2.04025 A1 1.55280 0.00000 -0.00000 -0.00000 -0.00001 1.55279 A2 1.90712 -0.00000 -0.00000 0.00000 -0.00000 1.90712 A3 1.78887 0.00000 0.00000 -0.00000 0.00000 1.78887 A4 1.78508 0.00001 -0.00000 0.00002 0.00002 1.78509 A5 1.91589 -0.00000 0.00000 -0.00001 -0.00001 1.91588 A6 2.10721 0.00001 -0.00003 0.00002 -0.00000 2.10721 A7 2.25343 -0.00001 0.00005 -0.00001 0.00003 2.25346 A8 1.95722 -0.00000 0.00003 -0.00001 0.00002 1.95724 A9 2.01036 -0.00001 -0.00000 -0.00001 -0.00002 2.01035 A10 2.15091 0.00000 0.00001 -0.00000 0.00000 2.15091 A11 2.12189 0.00001 -0.00000 0.00002 0.00001 2.12190 A12 1.92446 0.00000 -0.00000 0.00001 0.00001 1.92447 A13 2.21969 0.00000 0.00001 0.00000 0.00001 2.21971 A14 2.13903 -0.00000 -0.00001 -0.00001 -0.00002 2.13901 A15 1.92991 -0.00000 -0.00001 0.00000 -0.00001 1.92990 A16 1.87877 -0.00000 -0.00003 -0.00000 -0.00003 1.87875 A17 1.91745 -0.00000 0.00003 -0.00002 0.00001 1.91746 A18 1.92788 0.00001 0.00000 0.00003 0.00003 1.92791 A19 1.88825 0.00000 0.00001 0.00001 0.00002 1.88827 A20 1.92186 -0.00000 -0.00000 -0.00002 -0.00002 1.92184 A21 1.83123 -0.00000 -0.00004 0.00001 -0.00002 1.83121 A22 1.95279 0.00000 -0.00001 0.00001 0.00000 1.95279 A23 1.95660 -0.00000 -0.00001 -0.00003 -0.00004 1.95655 A24 1.91910 0.00000 0.00005 0.00001 0.00006 1.91915 A25 1.94788 0.00000 0.00012 -0.00001 0.00011 1.94799 A26 1.85793 -0.00000 -0.00010 0.00000 -0.00009 1.85783 A27 2.09233 0.00001 0.00001 0.00002 0.00003 2.09236 A28 2.12567 -0.00000 0.00000 0.00001 0.00001 2.12568 A29 2.06204 -0.00001 -0.00001 -0.00002 -0.00003 2.06201 A30 2.06485 0.00001 0.00001 0.00001 0.00002 2.06487 A31 2.13961 -0.00000 -0.00005 0.00001 -0.00004 2.13957 A32 2.07720 -0.00001 0.00004 -0.00002 0.00001 2.07722 A33 2.06158 -0.00000 0.00001 -0.00001 0.00000 2.06159 A34 2.08876 0.00000 0.00000 0.00001 0.00002 2.08877 A35 2.13197 -0.00000 -0.00001 -0.00001 -0.00002 2.13195 A36 2.08777 0.00000 0.00001 0.00001 0.00002 2.08780 A37 2.05457 -0.00000 -0.00003 -0.00001 -0.00004 2.05453 A38 2.14004 0.00000 0.00001 -0.00000 0.00001 2.14006 A39 2.05214 -0.00000 -0.00001 -0.00002 -0.00003 2.05211 A40 2.03365 -0.00001 -0.00001 -0.00001 -0.00002 2.03363 A41 2.08523 0.00000 -0.00001 -0.00000 -0.00001 2.08522 A42 2.16338 0.00000 0.00002 0.00001 0.00003 2.16342 A43 2.22607 0.00000 0.00002 -0.00001 0.00001 2.22607 A44 2.04277 0.00000 -0.00004 0.00002 -0.00002 2.04275 A45 2.01432 -0.00000 0.00002 -0.00001 0.00001 2.01433 A46 1.96825 0.00000 -0.00002 0.00001 -0.00001 1.96824 A47 2.19334 0.00000 -0.00002 -0.00000 -0.00002 2.19332 A48 2.12025 -0.00000 0.00004 -0.00001 0.00003 2.12028 A49 1.95336 0.00000 0.00001 0.00001 0.00002 1.95338 A50 2.10030 -0.00000 -0.00005 -0.00001 -0.00006 2.10024 A51 2.22950 0.00000 0.00004 0.00000 0.00004 2.22954 A52 1.99312 -0.00001 -0.00002 -0.00001 -0.00003 1.99309 A53 2.10161 0.00000 -0.00002 0.00000 -0.00002 2.10159 A54 2.18841 0.00001 0.00004 0.00001 0.00005 2.18846 A55 2.12086 -0.00000 0.00003 -0.00002 0.00001 2.12088 A56 2.07864 0.00000 -0.00002 0.00001 -0.00001 2.07863 A57 2.08368 0.00000 -0.00002 0.00001 -0.00001 2.08367 A58 2.10323 -0.00000 0.00001 -0.00000 0.00000 2.10323 A59 2.10825 0.00000 0.00002 -0.00000 0.00002 2.10827 A60 2.07169 0.00000 -0.00003 0.00000 -0.00002 2.07167 A61 2.08848 -0.00000 0.00000 -0.00000 0.00000 2.08849 A62 2.09984 -0.00000 -0.00000 -0.00000 -0.00001 2.09983 A63 2.09487 0.00000 -0.00000 0.00000 0.00000 2.09487 A64 2.09907 0.00000 -0.00001 0.00001 -0.00000 2.09906 A65 2.09150 -0.00000 -0.00000 -0.00000 -0.00000 2.09149 A66 2.09262 -0.00000 0.00001 -0.00001 0.00001 2.09263 A67 2.08761 -0.00000 0.00000 -0.00000 -0.00000 2.08761 A68 2.09416 0.00000 -0.00000 0.00000 0.00000 2.09417 A69 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A70 2.10430 -0.00000 0.00001 -0.00000 0.00001 2.10431 A71 2.07956 0.00000 -0.00001 0.00001 0.00000 2.07956 A72 2.09932 -0.00000 -0.00000 -0.00001 -0.00001 2.09931 A73 3.14196 0.00000 -0.00002 0.00002 0.00000 3.14196 A74 3.14119 0.00000 -0.00005 0.00004 -0.00001 3.14118 D1 -0.00589 -0.00000 0.00003 -0.00014 -0.00011 -0.00600 D2 3.08037 -0.00000 -0.00004 -0.00003 -0.00006 3.08030 D3 0.00219 0.00000 -0.00000 0.00014 0.00014 0.00233 D4 3.13756 0.00000 0.00015 0.00005 0.00020 3.13776 D5 -2.85016 0.00000 -0.00023 0.00024 0.00002 -2.85015 D6 -0.76991 0.00001 -0.00020 0.00027 0.00007 -0.76984 D7 1.31593 0.00000 -0.00034 0.00026 -0.00008 1.31585 D8 0.00312 0.00000 -0.00001 -0.00007 -0.00008 0.00304 D9 3.13667 -0.00000 0.00001 0.00001 0.00002 3.13668 D10 -0.01122 -0.00000 0.00002 0.00004 0.00006 -0.01116 D11 3.13338 -0.00000 -0.00002 0.00002 -0.00000 3.13338 D12 -0.01276 0.00000 0.00002 -0.00005 -0.00002 -0.01278 D13 -3.04146 0.00000 -0.00019 -0.00000 -0.00019 -3.04165 D14 0.00596 -0.00000 -0.00001 0.00007 0.00006 0.00603 D15 -3.12774 0.00000 -0.00003 -0.00000 -0.00003 -3.12776 D16 0.01588 -0.00000 -0.00003 0.00000 -0.00002 0.01585 D17 -3.12856 -0.00000 0.00001 0.00002 0.00003 -3.12853 D18 3.03235 0.00000 0.00020 -0.00004 0.00016 3.03251 D19 -0.11209 0.00000 0.00023 -0.00002 0.00021 -0.11188 D20 1.76047 0.00000 0.00018 -0.00006 0.00012 1.76059 D21 -0.34691 -0.00000 0.00020 -0.00010 0.00010 -0.34680 D22 -2.43970 0.00000 0.00021 -0.00006 0.00014 -2.43955 D23 -1.24407 0.00000 -0.00007 -0.00001 -0.00008 -1.24415 D24 2.93174 -0.00000 -0.00005 -0.00005 -0.00010 2.93164 D25 0.83895 0.00000 -0.00004 -0.00002 -0.00006 0.83889 D26 0.00808 0.00000 -0.00005 0.00010 0.00005 0.00813 D27 -3.08080 -0.00000 0.00002 -0.00001 0.00001 -3.08080 D28 -0.00648 0.00000 0.00005 0.00001 0.00006 -0.00642 D29 -3.13874 -0.00000 -0.00001 -0.00004 -0.00005 -3.13880 D30 1.21134 -0.00000 0.00000 0.00001 0.00001 1.21135 D31 -0.89137 -0.00000 0.00001 -0.00002 -0.00001 -0.89138 D32 -2.94904 -0.00000 0.00003 -0.00003 0.00000 -2.94904 D33 -2.99396 0.00000 -0.00004 0.00003 -0.00001 -2.99397 D34 1.18651 -0.00000 -0.00003 -0.00000 -0.00003 1.18648 D35 -0.87116 0.00000 -0.00001 -0.00001 -0.00002 -0.87117 D36 -0.88922 0.00000 -0.00003 0.00003 -0.00001 -0.88923 D37 -2.99193 -0.00000 -0.00002 -0.00000 -0.00003 -2.99196 D38 1.23358 0.00000 -0.00000 -0.00001 -0.00001 1.23357 D39 -0.06923 -0.00000 0.00010 -0.00004 0.00006 -0.06916 D40 -3.12414 -0.00000 0.00012 -0.00011 0.00001 -3.12412 D41 1.95839 0.00000 0.00008 -0.00001 0.00007 1.95846 D42 -1.09652 -0.00000 0.00010 -0.00008 0.00002 -1.09650 D43 -2.21220 0.00000 0.00019 -0.00001 0.00017 -2.21203 D44 1.01608 0.00000 0.00021 -0.00008 0.00012 1.01620 D45 0.10778 -0.00000 0.00009 -0.00015 -0.00006 0.10772 D46 -3.02522 -0.00000 0.00015 -0.00015 0.00001 -3.02521 D47 -1.94077 -0.00000 0.00007 -0.00014 -0.00008 -1.94084 D48 1.20942 -0.00000 0.00013 -0.00014 -0.00001 1.20941 D49 2.24836 -0.00000 0.00001 -0.00015 -0.00015 2.24821 D50 -0.88464 -0.00000 0.00007 -0.00015 -0.00008 -0.88472 D51 -3.08642 -0.00000 0.00004 -0.00009 -0.00005 -3.08647 D52 -0.00481 -0.00000 0.00003 -0.00004 -0.00001 -0.00483 D53 -0.02838 -0.00000 0.00002 -0.00002 -0.00000 -0.02838 D54 3.05323 0.00000 0.00001 0.00002 0.00004 3.05327 D55 0.03840 0.00000 -0.00004 0.00014 0.00009 0.03850 D56 3.13369 0.00001 -0.00006 0.00017 0.00011 3.13381 D57 -3.01795 0.00000 -0.00003 0.00007 0.00004 -3.01791 D58 0.07734 0.00000 -0.00004 0.00010 0.00006 0.07740 D59 3.13604 -0.00000 0.00002 -0.00003 -0.00001 3.13603 D60 -0.05067 -0.00000 -0.00000 -0.00006 -0.00006 -0.05073 D61 0.05225 -0.00000 0.00003 -0.00007 -0.00005 0.05220 D62 -3.13447 -0.00000 0.00001 -0.00011 -0.00010 -3.13457 D63 -3.10177 0.00000 -0.00001 0.00004 0.00003 -3.10174 D64 0.08174 0.00000 0.00000 0.00007 0.00007 0.08181 D65 0.08563 0.00000 0.00001 0.00007 0.00008 0.08571 D66 -3.01405 0.00000 0.00002 0.00011 0.00013 -3.01392 D67 -0.03778 -0.00000 -0.00003 0.00000 -0.00002 -0.03780 D68 3.05976 -0.00000 -0.00004 -0.00003 -0.00007 3.05969 D69 3.05065 -0.00000 0.00003 -0.00006 -0.00003 3.05062 D70 -0.04335 -0.00000 0.00005 -0.00009 -0.00005 -0.04340 D71 0.08492 -0.00000 0.00022 -0.00013 0.00009 0.08501 D72 -3.11651 -0.00000 0.00015 -0.00001 0.00014 -3.11637 D73 -3.06515 -0.00000 0.00016 -0.00014 0.00002 -3.06513 D74 0.01661 -0.00000 0.00009 -0.00002 0.00007 0.01668 D75 0.00191 -0.00000 -0.00002 -0.00012 -0.00014 0.00177 D76 3.13363 -0.00000 0.00004 -0.00006 -0.00003 3.13361 D77 -3.13289 -0.00000 -0.00019 -0.00002 -0.00021 -3.13310 D78 -0.00116 0.00000 -0.00013 0.00004 -0.00009 -0.00126 D79 -3.08504 -0.00000 -0.00170 -0.00004 -0.00174 -3.08678 D80 0.05747 -0.00000 -0.00165 -0.00004 -0.00169 0.05578 D81 0.06699 -0.00000 -0.00176 -0.00010 -0.00186 0.06513 D82 -3.07369 -0.00000 -0.00171 -0.00010 -0.00181 -3.07550 D83 -3.13856 0.00000 0.00002 0.00000 0.00002 -3.13854 D84 0.00783 -0.00000 -0.00011 -0.00000 -0.00011 0.00772 D85 0.00212 -0.00000 -0.00004 0.00000 -0.00003 0.00208 D86 -3.13468 -0.00000 -0.00016 -0.00001 -0.00017 -3.13485 D87 3.13873 -0.00000 -0.00002 -0.00000 -0.00002 3.13871 D88 -0.00144 0.00000 -0.00003 -0.00000 -0.00003 -0.00147 D89 -0.00197 0.00000 0.00003 -0.00000 0.00003 -0.00193 D90 3.14105 0.00000 0.00002 0.00000 0.00002 3.14107 D91 -0.00067 0.00000 0.00001 0.00000 0.00001 -0.00065 D92 -3.14091 -0.00000 -0.00003 -0.00000 -0.00003 -3.14094 D93 3.13623 0.00000 0.00014 0.00001 0.00015 3.13637 D94 -0.00402 0.00000 0.00010 0.00001 0.00010 -0.00391 D95 -0.00095 -0.00000 0.00001 -0.00000 0.00001 -0.00095 D96 3.14096 -0.00000 -0.00001 -0.00001 -0.00001 3.14095 D97 3.13929 0.00000 0.00005 0.00000 0.00005 3.13934 D98 -0.00198 -0.00000 0.00003 -0.00000 0.00003 -0.00195 D99 0.00110 0.00000 -0.00001 0.00000 -0.00001 0.00109 D100 -3.14123 0.00000 0.00001 0.00000 0.00001 -3.14122 D101 -3.14081 0.00000 0.00001 0.00001 0.00001 -3.14080 D102 0.00004 0.00000 0.00002 0.00000 0.00003 0.00007 D103 0.00037 -0.00000 -0.00001 -0.00000 -0.00001 0.00036 D104 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D105 -3.14048 -0.00000 -0.00003 0.00000 -0.00003 -3.14051 D106 -0.00033 -0.00000 -0.00002 -0.00000 -0.00002 -0.00035 Item Value Threshold Converged? Maximum Force 0.000025 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.006376 0.000006 NO RMS Displacement 0.001040 0.000004 NO Predicted change in Energy=-1.726865D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232375 5.345102 7.761898 2 9 0 -0.189534 7.365953 1.402559 3 9 0 2.984790 10.101761 4.850703 4 8 0 2.749079 5.900551 5.089142 5 1 0 1.806047 5.709048 5.016193 6 7 0 4.881515 6.221147 1.539077 7 7 0 4.824322 8.230246 2.567864 8 7 0 4.701456 7.229664 3.467870 9 7 0 1.896831 7.717837 8.766837 10 7 0 -0.125141 9.166481 15.929506 11 6 0 4.933267 7.573137 1.431627 12 6 0 4.726090 6.043930 2.835645 13 6 0 4.432111 7.514839 4.852434 14 6 0 2.935270 7.293591 5.171670 15 6 0 2.054441 8.058142 4.143023 16 6 0 1.276303 7.347043 3.230687 17 6 0 0.557100 8.058228 2.287774 18 6 0 0.541834 9.449678 2.262749 19 6 0 1.344981 10.159122 3.140567 20 6 0 2.092019 9.443882 4.033194 21 6 0 2.579928 7.822388 6.499269 22 6 0 2.226619 7.106165 7.620339 23 6 0 1.797038 5.503489 9.373313 24 6 0 1.659856 6.849291 9.749374 25 6 0 1.279797 7.324035 11.084987 26 6 0 1.089146 6.437949 12.148183 27 6 0 0.727721 6.907739 13.397027 28 6 0 0.552958 8.279791 13.595751 29 6 0 0.743256 9.174908 12.538566 30 6 0 1.104126 8.695140 11.294692 31 6 0 0.178852 8.769037 14.884109 32 1 0 5.061412 8.086443 0.493149 33 1 0 4.631340 5.107631 3.357172 34 1 0 1.257537 6.268404 3.199164 35 1 0 -0.140248 9.935011 1.570708 36 1 0 2.586447 8.896506 6.618141 37 1 0 1.650983 4.629279 9.986010 38 1 0 1.224815 5.374929 12.013223 39 1 0 0.581779 6.220131 14.216691 40 1 0 0.607302 10.234469 12.697311 41 1 0 1.252909 9.376522 10.470534 42 1 0 4.709967 8.545706 5.035415 43 1 0 5.016305 6.851659 5.486853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.098639 0.000000 3 F 5.627343 5.426848 0.000000 4 O 2.778333 4.936977 4.214567 0.000000 5 H 2.802340 4.448149 4.551126 0.965041 0.000000 6 N 6.819744 5.200458 5.442756 4.153676 4.670234 7 N 6.482302 5.219549 3.478189 4.011353 4.632573 8 N 5.299681 5.310919 3.620512 2.864758 3.618421 9 N 2.598531 7.662201 4.711990 4.189785 4.255680 10 N 9.320442 14.638246 11.544968 11.680793 11.609640 11 C 7.234037 5.127071 4.677668 4.576641 5.109153 12 C 5.565515 5.288179 4.853718 3.001230 3.659726 13 C 4.244006 5.769178 2.964271 2.344047 3.191225 14 C 3.316618 4.896513 2.826887 1.407849 1.951947 15 C 4.526423 3.608974 2.354302 2.456189 2.518407 16 C 5.045168 2.343307 3.623789 2.777636 2.480260 17 C 6.335111 1.349190 4.079009 4.160289 3.810877 18 C 7.067256 2.369965 3.618115 5.045466 4.813730 19 C 6.731936 3.630041 2.369986 4.889158 4.851156 20 C 5.542827 4.055060 1.377740 3.755256 3.872603 21 C 2.802137 5.818479 2.842045 2.389671 2.695295 22 C 1.766752 6.675783 4.149615 2.851917 2.985029 23 C 1.676681 8.423073 6.558113 4.406604 4.361975 24 C 2.557425 8.564842 6.027519 4.878963 4.870784 25 C 3.983277 9.793370 7.034845 6.335239 6.302014 26 C 4.662701 10.861154 8.382732 7.271468 7.204897 27 C 6.038252 12.038213 9.398712 8.609371 8.534520 28 C 6.742898 12.249911 9.257929 9.101985 9.043659 29 C 6.300908 11.320471 8.061437 8.380851 8.350318 30 C 4.997633 10.064522 6.858606 7.001747 6.987775 31 C 8.164935 13.559371 10.503269 10.525001 10.458827 32 H 8.267595 5.377599 5.230884 5.590005 6.058658 33 H 5.021259 5.671099 5.466543 2.677937 3.331116 34 H 4.756190 2.554685 4.517257 2.435576 1.978721 35 H 8.063959 2.575027 4.533435 6.083129 5.789490 36 H 3.747801 6.103356 2.176041 3.367497 3.651733 37 H 2.407715 9.195245 7.622236 5.176994 5.088126 38 H 4.369190 10.888101 8.760259 7.109329 7.029075 39 H 6.719709 12.888360 10.419368 9.386771 9.295655 40 H 7.134779 11.680529 8.199959 9.014117 8.995333 41 H 4.954635 9.399532 5.925191 6.578775 6.595921 42 H 4.880168 6.212452 2.330592 3.293146 4.059526 43 H 3.898181 6.636770 3.885215 2.490601 3.439889 6 7 8 9 10 6 N 0.000000 7 N 2.257908 0.000000 8 N 2.183980 1.351395 0.000000 9 N 7.961717 6.874593 6.015254 0.000000 10 N 15.518571 14.279608 13.503321 7.582267 0.000000 11 C 1.357240 1.317079 2.077979 7.940163 15.437446 12 C 1.317820 2.204843 1.343979 6.781277 14.308528 13 C 3.585239 2.425880 1.439059 4.668126 12.091236 14 C 4.258373 3.350469 2.454879 3.766107 11.340409 15 C 4.259981 3.191079 2.854627 4.638998 12.037449 16 C 4.138447 3.715887 3.435361 5.583144 12.904821 17 C 4.757729 4.279863 4.388032 6.624877 13.703668 18 C 5.457101 4.463162 4.866542 6.865744 13.685952 19 C 5.529872 4.019249 4.467076 6.157867 12.911374 20 C 4.938413 3.329502 3.468647 5.042291 12.104337 21 C 5.697787 4.545282 3.747210 2.370531 9.902190 22 C 6.694287 5.791297 4.835605 1.340657 8.877946 23 C 8.450105 7.931820 6.803644 2.298066 7.752158 24 C 8.842094 7.968373 6.989514 1.332632 6.837369 25 C 10.262218 9.269641 8.350876 2.430973 5.370086 26 C 11.268638 10.437738 9.435223 3.704588 4.818483 27 C 12.583179 11.653408 10.699643 4.843732 3.498963 28 C 12.974506 11.826296 10.994852 5.043828 2.586977 29 C 12.117700 10.814915 10.086072 4.204727 3.500380 30 C 10.749946 9.498079 8.737709 2.823748 4.818170 31 C 14.376949 13.174239 12.375545 6.440302 1.158978 32 H 2.146079 2.093164 3.116505 8.865910 16.320170 33 H 2.146620 3.226603 2.126074 6.599635 14.041437 34 H 3.986395 4.119383 3.585638 5.788656 13.129062 35 H 6.245950 5.342986 5.861759 7.800629 14.379358 36 H 6.182376 4.675118 4.144374 2.545923 9.701913 37 H 9.182650 8.835493 7.652029 3.329567 7.685438 38 H 11.126332 10.503527 9.410108 4.059537 5.615650 39 H 13.386920 12.559255 11.555434 5.802878 3.480581 40 H 12.604834 11.153738 10.534398 4.841999 3.481976 41 H 10.143673 8.747636 8.095603 2.463424 5.634138 42 H 4.202068 2.490261 2.046762 4.745799 11.935026 43 H 4.000081 3.233860 2.078054 4.608652 11.867682 11 12 13 14 15 11 C 0.000000 12 C 2.086303 0.000000 13 C 3.457814 2.513451 0.000000 14 C 4.249478 3.197765 1.546414 0.000000 15 C 3.984286 3.592214 2.540031 1.555158 0.000000 16 C 4.081803 3.708800 3.552090 2.553908 1.394101 17 C 4.485436 4.662407 4.678511 3.815392 2.384109 18 C 4.847356 5.425434 5.058095 4.340400 2.785638 19 C 4.741686 5.334762 4.410566 3.855603 2.433591 20 C 4.282584 4.464541 3.141400 2.575064 1.390593 21 C 5.592971 4.603375 2.497445 1.472553 2.425616 22 C 6.770832 5.501727 3.562655 2.556031 3.609382 23 C 8.785769 7.184186 5.606022 4.706786 5.826529 24 C 8.967948 7.605922 5.666425 4.772783 5.748756 25 C 10.324594 9.031459 6.987002 6.140752 7.023521 26 C 11.441613 10.005298 8.097102 7.267189 8.224319 27 C 12.700400 11.325896 9.332799 8.525177 9.419140 28 C 12.948065 11.755594 9.595758 8.809832 9.573800 29 C 11.978563 10.945898 8.685627 7.912992 8.570386 30 C 10.639609 9.576170 7.346515 6.542846 7.242599 31 C 14.317958 13.163171 10.968032 10.203247 10.926762 32 H 1.077332 3.125953 4.441409 5.199774 4.729086 33 H 3.142866 1.075930 2.840801 3.308697 3.995433 34 H 4.282231 3.494768 3.790096 2.785064 2.174647 35 H 5.598066 6.357816 6.126453 5.422439 3.867312 36 H 5.844553 5.198321 2.903997 2.187074 2.666851 37 H 9.623781 7.911084 6.512660 5.650294 6.786780 38 H 11.426062 9.845528 8.132826 7.308472 8.356312 39 H 13.572912 12.113405 10.207381 9.407637 10.345328 40 H 12.357682 11.479438 9.141535 8.408536 8.944633 41 H 9.924670 9.025558 6.718351 5.936910 6.512909 42 H 3.739391 3.331385 1.083223 2.176213 2.843572 43 H 4.119743 2.786675 1.087923 2.150662 3.469023 16 17 18 19 20 16 C 0.000000 17 C 1.382794 0.000000 18 C 2.428460 1.391759 0.000000 19 C 2.814360 2.400368 1.385251 0.000000 20 C 2.388753 2.706013 2.353207 1.366169 0.000000 21 C 3.550918 4.678048 4.974937 4.273909 2.991458 22 C 4.497796 5.668330 6.085584 5.492376 4.283766 23 C 6.434416 7.633413 8.228490 7.792714 6.643085 24 C 6.548905 7.638919 8.003845 7.398005 6.292327 25 C 7.854334 8.857329 9.104659 8.435388 7.408187 26 C 8.965669 10.006800 10.348520 9.749346 8.711741 27 C 10.190604 11.169970 11.422265 10.777174 9.796667 28 C 10.432056 11.310148 11.393230 10.652233 9.755322 29 C 9.500623 10.313116 10.281463 9.468535 8.615849 30 C 8.177725 9.045964 9.080831 8.288005 7.366539 31 C 11.791044 12.622043 12.644910 11.882886 11.038930 32 H 4.729469 4.848743 5.041477 5.011654 4.815793 33 H 4.035745 5.142866 6.064256 6.030309 5.070328 34 H 1.079263 2.127137 3.392581 3.892142 3.387569 35 H 3.385221 2.126686 1.086142 2.172691 3.359771 36 H 3.948691 4.855207 4.843127 3.902431 2.688128 37 H 7.291161 8.498065 9.171435 8.805277 7.668829 38 H 9.001379 10.110899 10.589701 10.081020 8.999404 39 H 11.065468 12.069725 12.382580 11.780436 10.787817 40 H 9.919767 10.634708 10.464238 9.585469 8.825890 41 H 7.518958 8.317428 8.238854 7.372202 6.492148 42 H 4.060035 5.003346 5.087059 4.185295 2.943606 43 H 4.395828 5.619112 6.096346 5.470191 4.169435 21 22 23 24 25 21 C 0.000000 22 C 1.376446 0.000000 23 C 3.774962 2.413716 0.000000 24 C 3.515201 2.218106 1.404074 0.000000 25 C 4.792443 3.598294 2.551814 1.467545 0.000000 26 C 6.004110 4.716114 3.012347 2.499839 1.397099 27 C 7.200439 5.971280 4.393818 3.765323 2.413218 28 C 7.394450 6.315385 5.204284 4.250431 2.783110 29 C 6.455679 5.537962 4.960706 3.745429 2.413814 30 C 5.092718 4.157608 3.789256 2.470628 1.398129 31 C 8.773076 7.727926 6.606906 5.678406 4.211109 32 H 6.503919 7.732648 9.807400 9.938754 11.272484 33 H 4.631518 5.286909 6.662125 7.261084 8.710017 34 H 3.879984 4.603016 6.244700 6.588213 7.956196 35 H 6.012757 7.085370 9.179984 8.924832 9.967709 36 H 1.080695 2.083074 4.441474 3.854125 4.912505 37 H 4.818324 3.473143 1.077485 2.232606 2.933810 38 H 6.183047 4.826822 2.704273 2.736423 2.159551 39 H 8.131324 6.855830 5.044675 4.638428 3.393141 40 H 6.937227 6.179330 5.903102 4.610600 3.394476 41 H 4.466236 3.771770 4.062063 2.659432 2.142657 42 H 2.683863 3.862788 6.046287 5.865357 7.060868 43 H 2.811269 3.521205 5.223582 5.425389 6.747128 26 27 28 29 30 26 C 0.000000 27 C 1.382368 0.000000 28 C 2.403192 1.397340 0.000000 29 C 2.786213 2.424304 1.398245 0.000000 30 C 2.413210 2.785012 2.402326 1.381169 0.000000 31 C 3.707815 2.444811 1.428000 2.446396 3.707493 32 H 12.423215 13.663099 13.857912 12.842247 11.519721 33 H 9.570724 10.921415 11.468404 10.768376 9.397642 34 H 8.952209 10.231611 10.612782 9.794727 8.452820 35 H 11.208204 12.238446 12.158205 11.029607 9.881377 36 H 6.234403 7.305022 7.294001 6.206955 4.909985 37 H 2.874359 4.204620 5.249964 5.291716 4.306150 38 H 1.080107 2.124034 3.375501 3.866229 3.399213 39 H 2.140932 1.079793 2.151417 3.401894 3.864789 40 H 3.866172 3.401652 2.151956 1.079978 2.140960 41 H 3.387704 3.864592 3.385223 2.139427 1.079655 42 H 8.254966 9.405199 9.520020 8.510462 7.225163 43 H 7.743840 8.998108 9.365642 8.566393 7.241172 31 32 33 34 35 31 C 0.000000 32 H 15.212004 0.000000 33 H 12.888010 4.154625 0.000000 34 H 11.998111 5.009716 3.571402 0.000000 35 H 13.368169 5.624554 7.018768 4.248491 0.000000 36 H 8.610400 6.655613 5.401025 4.512464 5.830089 37 H 6.579980 10.662899 7.283738 6.993055 10.108245 38 H 4.566836 12.441217 9.306077 8.859289 11.476230 39 H 2.665467 14.556299 11.643270 11.038337 13.200096 40 H 2.667048 13.167942 11.389273 10.313452 11.155707 41 H 4.582824 10.757194 8.957519 7.907797 9.025503 42 H 10.843323 4.578932 3.826622 4.525173 6.120371 43 H 10.741774 5.144298 2.779455 4.438699 7.171700 36 37 38 39 40 36 H 0.000000 37 H 5.516055 0.000000 38 H 6.585017 2.201637 0.000000 39 H 8.301785 4.644639 2.446045 0.000000 40 H 6.531728 6.313366 4.946153 4.292327 0.000000 41 H 4.104835 4.788481 4.288756 4.944382 2.472128 42 H 2.671595 7.014569 8.419614 10.331799 8.853725 43 H 3.371264 6.042084 7.690879 9.811927 9.103484 41 42 43 41 H 0.000000 42 H 6.494769 0.000000 43 H 6.736109 1.779728 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): 0.3357087 0.0584080 0.0556023 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 2821.9646459326 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 = 2821.9294556889 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= 0.001489 -0.000823 0.000445 Rot= 1.000000 0.000014 -0.000004 -0.000055 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1493. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 3070 3048. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1493. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2874 224. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675840 A.U. after 7 cycles NFock= 7 Conv=0.90D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000000451 0.000013518 0.000007324 2 9 -0.000001805 -0.000001447 -0.000005954 3 9 -0.000007100 -0.000011719 -0.000008602 4 8 0.000001852 -0.000001001 0.000006000 5 1 -0.000003254 0.000001759 -0.000007797 6 7 0.000010392 0.000004973 -0.000014692 7 7 0.000009447 -0.000004639 -0.000000932 8 7 0.000006122 -0.000008847 -0.000011751 9 7 0.000001813 0.000009138 -0.000001517 10 7 0.000007255 -0.000000480 -0.000001746 11 6 -0.000018289 0.000003519 -0.000008092 12 6 -0.000010132 0.000006723 0.000025456 13 6 -0.000014347 0.000004441 0.000005509 14 6 -0.000011875 -0.000003323 0.000012445 15 6 0.000006563 -0.000001353 0.000008297 16 6 0.000000256 0.000002803 -0.000001638 17 6 -0.000002178 0.000013576 0.000003777 18 6 -0.000000255 -0.000010493 0.000000541 19 6 -0.000006437 0.000007414 -0.000001388 20 6 0.000019095 0.000007827 0.000014089 21 6 0.000006877 -0.000000288 -0.000024882 22 6 -0.000002269 -0.000022422 0.000001369 23 6 0.000000029 -0.000004403 -0.000010144 24 6 -0.000003935 -0.000000751 0.000014378 25 6 0.000002777 0.000007546 -0.000004150 26 6 0.000000246 -0.000001932 -0.000002704 27 6 0.000000764 0.000005882 0.000002671 28 6 0.000007416 -0.000006042 -0.000007599 29 6 0.000001205 0.000000301 0.000006593 30 6 0.000005049 -0.000008028 -0.000004319 31 6 -0.000004996 0.000000235 0.000009039 32 1 -0.000000308 -0.000000887 -0.000003298 33 1 -0.000002515 -0.000002824 0.000000091 34 1 -0.000007164 -0.000000200 -0.000003030 35 1 -0.000003640 0.000004673 0.000001055 36 1 0.000002489 0.000004151 0.000005265 37 1 -0.000000658 -0.000002819 -0.000000522 38 1 -0.000000265 -0.000002056 -0.000001381 39 1 0.000001367 -0.000001753 0.000000957 40 1 0.000003513 -0.000000025 0.000001222 41 1 0.000001963 0.000001385 0.000000719 42 1 0.000004671 0.000001199 0.000000751 43 1 0.000000716 -0.000003330 -0.000001408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025456 RMS 0.000007241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018406 RMS 0.000003857 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 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -2.24D-08 DEPred=-1.73D-08 R= 1.30D+00 Trust test= 1.30D+00 RLast= 3.65D-03 DXMaxT set to 1.56D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00067 0.00412 0.00572 0.00823 0.01135 Eigenvalues --- 0.01258 0.01553 0.01595 0.01725 0.01839 Eigenvalues --- 0.01858 0.01920 0.01959 0.02073 0.02118 Eigenvalues --- 0.02124 0.02182 0.02187 0.02208 0.02223 Eigenvalues --- 0.02225 0.02231 0.02249 0.02253 0.02259 Eigenvalues --- 0.02278 0.02340 0.02372 0.02484 0.02503 Eigenvalues --- 0.02553 0.02590 0.03060 0.03618 0.05332 Eigenvalues --- 0.05534 0.05721 0.06149 0.06638 0.07817 Eigenvalues --- 0.08013 0.08386 0.09201 0.12008 0.12748 Eigenvalues --- 0.15808 0.15924 0.15942 0.15982 0.16001 Eigenvalues --- 0.16004 0.16007 0.16033 0.16086 0.16111 Eigenvalues --- 0.16308 0.17327 0.19779 0.22039 0.22139 Eigenvalues --- 0.22981 0.23095 0.23278 0.23645 0.23779 Eigenvalues --- 0.23940 0.24059 0.24918 0.24983 0.25052 Eigenvalues --- 0.25221 0.25324 0.25801 0.25874 0.27664 Eigenvalues --- 0.28222 0.28508 0.32293 0.33913 0.34839 Eigenvalues --- 0.34936 0.35414 0.35507 0.35759 0.35809 Eigenvalues --- 0.35877 0.35925 0.35949 0.36114 0.36192 Eigenvalues --- 0.36322 0.36474 0.36780 0.38071 0.40384 Eigenvalues --- 0.41294 0.41738 0.42209 0.42630 0.42964 Eigenvalues --- 0.43786 0.45356 0.46091 0.46254 0.46985 Eigenvalues --- 0.47061 0.47315 0.47381 0.48328 0.49497 Eigenvalues --- 0.50194 0.51160 0.52366 0.52499 0.54135 Eigenvalues --- 0.54569 0.55321 0.56050 0.57314 0.60588 Eigenvalues --- 0.61201 0.68838 1.29152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-2.94421479D-08. 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: 1.99245 -0.99245 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00111528 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33868 -0.00001 0.00002 -0.00003 -0.00000 3.33868 R2 3.16847 -0.00001 -0.00003 -0.00001 -0.00003 3.16844 R3 2.54960 0.00001 -0.00001 0.00001 -0.00000 2.54960 R4 2.60355 -0.00002 0.00003 -0.00002 0.00001 2.60356 R5 1.82366 0.00000 -0.00001 0.00000 -0.00001 1.82365 R6 2.66045 -0.00000 0.00005 -0.00001 0.00004 2.66049 R7 2.56481 -0.00000 0.00001 -0.00000 0.00001 2.56482 R8 2.49032 0.00002 0.00001 0.00001 0.00002 2.49034 R9 2.55377 0.00000 -0.00000 0.00000 0.00000 2.55377 R10 2.48892 0.00000 -0.00000 0.00000 -0.00000 2.48892 R11 2.53975 -0.00001 -0.00001 -0.00001 -0.00002 2.53973 R12 2.71943 0.00001 0.00002 0.00001 0.00002 2.71945 R13 2.53347 0.00000 -0.00003 0.00001 -0.00002 2.53345 R14 2.51831 0.00001 0.00001 0.00001 0.00002 2.51833 R15 2.19015 -0.00000 0.00000 -0.00000 0.00000 2.19015 R16 2.03586 0.00000 0.00000 0.00000 0.00000 2.03587 R17 2.03321 0.00000 -0.00000 0.00000 0.00000 2.03321 R18 2.92230 0.00000 -0.00006 0.00001 -0.00005 2.92225 R19 2.04699 0.00000 -0.00000 0.00000 0.00000 2.04700 R20 2.05588 0.00000 -0.00000 0.00000 -0.00000 2.05587 R21 2.93882 -0.00000 -0.00003 -0.00001 -0.00004 2.93878 R22 2.78272 -0.00001 0.00001 -0.00001 -0.00000 2.78272 R23 2.63447 0.00001 -0.00000 0.00000 0.00000 2.63447 R24 2.62784 -0.00000 0.00003 -0.00000 0.00002 2.62786 R25 2.61310 0.00000 -0.00000 0.00000 0.00000 2.61310 R26 2.03951 0.00000 0.00000 0.00000 0.00000 2.03952 R27 2.63004 -0.00001 0.00001 -0.00001 -0.00000 2.63004 R28 2.61774 0.00000 0.00000 0.00000 0.00001 2.61775 R29 2.05251 0.00000 0.00000 0.00000 0.00001 2.05252 R30 2.58169 0.00001 -0.00002 0.00001 -0.00001 2.58167 R31 2.60111 0.00001 0.00000 0.00001 0.00001 2.60112 R32 2.04222 0.00000 0.00000 0.00000 0.00001 2.04222 R33 2.65332 0.00001 0.00000 0.00001 0.00001 2.65332 R34 2.03615 0.00000 0.00000 0.00000 0.00000 2.03616 R35 2.77326 -0.00001 -0.00000 -0.00001 -0.00001 2.77325 R36 2.64013 -0.00000 -0.00001 0.00000 -0.00000 2.64013 R37 2.64208 -0.00000 0.00000 -0.00000 -0.00000 2.64208 R38 2.61230 0.00000 0.00001 0.00000 0.00001 2.61231 R39 2.04111 0.00000 -0.00001 0.00000 -0.00001 2.04110 R40 2.64059 -0.00000 -0.00001 -0.00000 -0.00001 2.64058 R41 2.04051 0.00000 -0.00000 0.00000 -0.00000 2.04051 R42 2.64230 -0.00000 0.00000 -0.00000 0.00000 2.64230 R43 2.69853 0.00001 -0.00001 0.00001 0.00000 2.69853 R44 2.61003 0.00000 0.00000 0.00000 0.00001 2.61004 R45 2.04086 0.00000 -0.00000 0.00000 -0.00000 2.04086 R46 2.04025 0.00000 -0.00000 0.00000 -0.00000 2.04025 A1 1.55279 0.00000 -0.00001 0.00002 0.00001 1.55280 A2 1.90712 -0.00000 -0.00000 -0.00001 -0.00001 1.90711 A3 1.78887 0.00000 0.00000 0.00000 0.00000 1.78887 A4 1.78509 0.00000 0.00002 -0.00000 0.00002 1.78511 A5 1.91588 0.00000 -0.00001 0.00001 -0.00000 1.91588 A6 2.10721 0.00001 -0.00000 0.00001 0.00001 2.10721 A7 2.25346 -0.00001 0.00003 -0.00003 0.00001 2.25347 A8 1.95724 -0.00000 0.00002 0.00001 0.00003 1.95727 A9 2.01035 -0.00001 -0.00002 -0.00000 -0.00002 2.01033 A10 2.15091 0.00000 0.00000 -0.00000 -0.00000 2.15091 A11 2.12190 0.00000 0.00001 0.00000 0.00002 2.12192 A12 1.92447 -0.00000 0.00001 -0.00001 -0.00000 1.92447 A13 2.21971 0.00000 0.00001 0.00000 0.00001 2.21972 A14 2.13901 0.00000 -0.00002 0.00001 -0.00001 2.13900 A15 1.92990 0.00000 -0.00001 0.00000 -0.00001 1.92989 A16 1.87875 -0.00000 -0.00003 0.00001 -0.00002 1.87873 A17 1.91746 -0.00000 0.00001 -0.00002 -0.00001 1.91745 A18 1.92791 0.00000 0.00003 0.00001 0.00004 1.92795 A19 1.88827 0.00000 0.00002 -0.00000 0.00002 1.88829 A20 1.92184 -0.00000 -0.00002 -0.00000 -0.00003 1.92181 A21 1.83121 0.00000 -0.00002 0.00001 -0.00001 1.83120 A22 1.95279 0.00000 0.00000 -0.00001 -0.00001 1.95278 A23 1.95655 0.00000 -0.00004 0.00005 0.00001 1.95657 A24 1.91915 0.00000 0.00005 -0.00002 0.00003 1.91919 A25 1.94799 -0.00000 0.00011 -0.00004 0.00007 1.94806 A26 1.85783 -0.00000 -0.00009 0.00001 -0.00009 1.85775 A27 2.09236 0.00001 0.00003 0.00001 0.00004 2.09240 A28 2.12568 -0.00001 0.00001 -0.00001 -0.00000 2.12567 A29 2.06201 -0.00000 -0.00003 0.00000 -0.00003 2.06198 A30 2.06487 0.00000 0.00002 -0.00000 0.00002 2.06489 A31 2.13957 0.00000 -0.00003 0.00002 -0.00002 2.13956 A32 2.07722 -0.00001 0.00001 -0.00001 -0.00000 2.07722 A33 2.06159 -0.00000 0.00000 -0.00001 -0.00000 2.06159 A34 2.08877 0.00000 0.00002 0.00000 0.00002 2.08879 A35 2.13195 0.00000 -0.00002 0.00000 -0.00002 2.13193 A36 2.08780 0.00000 0.00002 -0.00000 0.00002 2.08781 A37 2.05453 -0.00000 -0.00004 0.00001 -0.00003 2.05450 A38 2.14006 -0.00000 0.00001 -0.00001 0.00001 2.14006 A39 2.05211 -0.00000 -0.00003 0.00000 -0.00002 2.05209 A40 2.03363 -0.00001 -0.00002 -0.00000 -0.00003 2.03360 A41 2.08522 0.00001 -0.00001 0.00001 0.00000 2.08523 A42 2.16342 -0.00000 0.00003 -0.00001 0.00002 2.16344 A43 2.22607 0.00001 0.00001 0.00004 0.00005 2.22612 A44 2.04275 0.00000 -0.00002 -0.00000 -0.00002 2.04273 A45 2.01433 -0.00001 0.00001 -0.00004 -0.00003 2.01430 A46 1.96824 0.00000 -0.00001 -0.00001 -0.00002 1.96822 A47 2.19332 0.00001 -0.00002 0.00004 0.00002 2.19334 A48 2.12028 -0.00001 0.00003 -0.00003 -0.00000 2.12028 A49 1.95338 -0.00000 0.00002 -0.00001 0.00001 1.95340 A50 2.10024 -0.00000 -0.00006 0.00000 -0.00006 2.10018 A51 2.22954 0.00000 0.00004 0.00001 0.00005 2.22959 A52 1.99309 -0.00000 -0.00003 -0.00001 -0.00003 1.99306 A53 2.10159 -0.00000 -0.00002 -0.00000 -0.00002 2.10158 A54 2.18846 0.00000 0.00005 0.00001 0.00005 2.18851 A55 2.12088 -0.00000 0.00001 -0.00001 0.00001 2.12089 A56 2.07863 0.00000 -0.00001 0.00001 -0.00000 2.07863 A57 2.08367 0.00000 -0.00001 0.00000 -0.00001 2.08366 A58 2.10323 -0.00000 0.00000 -0.00000 0.00000 2.10324 A59 2.10827 -0.00000 0.00002 -0.00000 0.00002 2.10829 A60 2.07167 0.00000 -0.00002 0.00000 -0.00002 2.07165 A61 2.08849 -0.00000 0.00000 -0.00000 0.00000 2.08849 A62 2.09983 -0.00000 -0.00001 0.00000 -0.00001 2.09982 A63 2.09487 0.00000 0.00000 0.00000 0.00001 2.09488 A64 2.09906 0.00000 -0.00000 0.00000 -0.00000 2.09906 A65 2.09149 0.00000 -0.00000 0.00000 -0.00000 2.09149 A66 2.09263 -0.00000 0.00001 -0.00000 0.00000 2.09263 A67 2.08761 -0.00000 -0.00000 -0.00000 -0.00000 2.08760 A68 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A69 2.10141 0.00000 0.00000 -0.00000 0.00000 2.10141 A70 2.10431 -0.00000 0.00001 -0.00000 0.00001 2.10431 A71 2.07956 0.00000 0.00000 0.00001 0.00001 2.07957 A72 2.09931 -0.00000 -0.00001 -0.00000 -0.00001 2.09930 A73 3.14196 0.00000 0.00000 0.00002 0.00002 3.14199 A74 3.14118 0.00000 -0.00001 0.00004 0.00003 3.14122 D1 -0.00600 0.00000 -0.00011 0.00027 0.00016 -0.00585 D2 3.08030 0.00000 -0.00006 0.00018 0.00012 3.08042 D3 0.00233 -0.00000 0.00014 -0.00026 -0.00013 0.00220 D4 3.13776 -0.00000 0.00020 -0.00008 0.00012 3.13787 D5 -2.85015 0.00000 0.00002 0.00025 0.00026 -2.84989 D6 -0.76984 0.00001 0.00007 0.00022 0.00029 -0.76955 D7 1.31585 0.00000 -0.00008 0.00026 0.00018 1.31603 D8 0.00304 0.00001 -0.00008 0.00023 0.00015 0.00319 D9 3.13668 -0.00000 0.00002 -0.00002 -0.00000 3.13668 D10 -0.01116 -0.00000 0.00006 -0.00014 -0.00008 -0.01125 D11 3.13338 -0.00000 -0.00000 -0.00007 -0.00007 3.13332 D12 -0.01278 0.00000 -0.00002 0.00011 0.00009 -0.01269 D13 -3.04165 0.00001 -0.00019 0.00017 -0.00002 -3.04167 D14 0.00603 -0.00001 0.00006 -0.00022 -0.00015 0.00587 D15 -3.12776 0.00000 -0.00003 0.00003 0.00000 -3.12776 D16 0.01585 0.00000 -0.00002 0.00002 -0.00000 0.01585 D17 -3.12853 -0.00000 0.00003 -0.00005 -0.00002 -3.12855 D18 3.03251 0.00000 0.00016 -0.00004 0.00012 3.03262 D19 -0.11188 -0.00000 0.00021 -0.00011 0.00010 -0.11178 D20 1.76059 0.00000 0.00012 -0.00007 0.00004 1.76063 D21 -0.34680 -0.00000 0.00010 -0.00009 0.00001 -0.34679 D22 -2.43955 -0.00000 0.00014 -0.00008 0.00006 -2.43950 D23 -1.24415 0.00000 -0.00008 -0.00001 -0.00009 -1.24424 D24 2.93164 -0.00000 -0.00010 -0.00002 -0.00012 2.93152 D25 0.83889 0.00000 -0.00006 -0.00002 -0.00007 0.83882 D26 0.00813 -0.00000 0.00005 -0.00019 -0.00014 0.00799 D27 -3.08080 -0.00000 0.00001 -0.00011 -0.00010 -3.08090 D28 -0.00642 0.00000 0.00006 -0.00001 0.00004 -0.00638 D29 -3.13880 0.00000 -0.00005 0.00005 0.00000 -3.13880 D30 1.21135 -0.00000 0.00001 -0.00009 -0.00008 1.21127 D31 -0.89138 -0.00000 -0.00001 -0.00007 -0.00008 -0.89146 D32 -2.94904 0.00000 0.00000 -0.00004 -0.00003 -2.94907 D33 -2.99397 -0.00000 -0.00001 -0.00007 -0.00008 -2.99405 D34 1.18648 -0.00000 -0.00003 -0.00005 -0.00008 1.18640 D35 -0.87117 0.00000 -0.00002 -0.00002 -0.00003 -0.87121 D36 -0.88923 -0.00000 -0.00001 -0.00007 -0.00007 -0.88930 D37 -2.99196 -0.00000 -0.00003 -0.00005 -0.00007 -2.99203 D38 1.23357 0.00000 -0.00001 -0.00002 -0.00003 1.23354 D39 -0.06916 0.00000 0.00006 0.00005 0.00011 -0.06905 D40 -3.12412 -0.00000 0.00001 0.00001 0.00002 -3.12410 D41 1.95846 0.00000 0.00007 0.00004 0.00011 1.95857 D42 -1.09650 0.00000 0.00002 0.00001 0.00002 -1.09647 D43 -2.21203 -0.00000 0.00017 -0.00001 0.00016 -2.21187 D44 1.01620 -0.00000 0.00012 -0.00005 0.00007 1.01627 D45 0.10772 -0.00000 -0.00006 0.00006 -0.00000 0.10772 D46 -3.02521 -0.00000 0.00001 0.00000 0.00001 -3.02520 D47 -1.94084 -0.00000 -0.00008 0.00004 -0.00004 -1.94088 D48 1.20941 -0.00000 -0.00001 -0.00002 -0.00003 1.20938 D49 2.24821 -0.00000 -0.00014 0.00008 -0.00006 2.24815 D50 -0.88472 -0.00000 -0.00008 0.00002 -0.00005 -0.88477 D51 -3.08647 -0.00000 -0.00005 -0.00006 -0.00011 -3.08658 D52 -0.00483 -0.00000 -0.00001 -0.00003 -0.00005 -0.00487 D53 -0.02838 -0.00000 -0.00000 -0.00002 -0.00002 -0.02840 D54 3.05327 -0.00000 0.00004 0.00000 0.00004 3.05331 D55 0.03850 0.00000 0.00009 0.00006 0.00015 0.03865 D56 3.13381 0.00000 0.00011 0.00010 0.00021 3.13401 D57 -3.01791 0.00000 0.00004 0.00002 0.00006 -3.01785 D58 0.07740 0.00000 0.00006 0.00006 0.00012 0.07751 D59 3.13603 -0.00000 -0.00001 -0.00004 -0.00005 3.13598 D60 -0.05073 -0.00000 -0.00006 -0.00002 -0.00008 -0.05082 D61 0.05220 -0.00000 -0.00005 -0.00007 -0.00011 0.05209 D62 -3.13457 -0.00000 -0.00010 -0.00005 -0.00014 -3.13471 D63 -3.10174 0.00000 0.00003 0.00005 0.00007 -3.10167 D64 0.08181 0.00000 0.00007 0.00004 0.00012 0.08193 D65 0.08571 0.00000 0.00008 0.00003 0.00011 0.08581 D66 -3.01392 0.00000 0.00013 0.00002 0.00015 -3.01377 D67 -0.03780 -0.00000 -0.00002 0.00001 -0.00002 -0.03782 D68 3.05969 -0.00000 -0.00007 0.00001 -0.00006 3.05962 D69 3.05062 -0.00000 -0.00003 -0.00001 -0.00004 3.05058 D70 -0.04340 -0.00000 -0.00005 -0.00005 -0.00010 -0.04350 D71 0.08501 -0.00000 0.00009 0.00005 0.00014 0.08514 D72 -3.11637 -0.00000 0.00014 -0.00004 0.00009 -3.11628 D73 -3.06513 0.00000 0.00002 0.00011 0.00013 -3.06500 D74 0.01668 0.00000 0.00007 0.00001 0.00008 0.01676 D75 0.00177 0.00000 -0.00014 0.00022 0.00008 0.00185 D76 3.13361 0.00000 -0.00003 0.00015 0.00012 3.13373 D77 -3.13310 -0.00000 -0.00021 0.00002 -0.00019 -3.13328 D78 -0.00126 -0.00000 -0.00009 -0.00005 -0.00014 -0.00140 D79 -3.08678 -0.00000 -0.00173 -0.00008 -0.00181 -3.08859 D80 0.05578 -0.00000 -0.00167 -0.00007 -0.00175 0.05403 D81 0.06513 -0.00000 -0.00185 -0.00000 -0.00185 0.06327 D82 -3.07550 -0.00000 -0.00180 0.00000 -0.00179 -3.07729 D83 -3.13854 0.00000 0.00002 0.00000 0.00003 -3.13851 D84 0.00772 -0.00000 -0.00011 0.00000 -0.00011 0.00761 D85 0.00208 -0.00000 -0.00003 -0.00000 -0.00004 0.00205 D86 -3.13485 -0.00000 -0.00017 -0.00001 -0.00017 -3.13502 D87 3.13871 -0.00000 -0.00002 -0.00001 -0.00003 3.13868 D88 -0.00147 -0.00000 -0.00003 -0.00001 -0.00004 -0.00150 D89 -0.00193 0.00000 0.00003 -0.00000 0.00003 -0.00190 D90 3.14107 0.00000 0.00002 0.00000 0.00002 3.14110 D91 -0.00065 0.00000 0.00001 0.00001 0.00002 -0.00063 D92 -3.14094 -0.00000 -0.00003 0.00000 -0.00003 -3.14097 D93 3.13637 0.00000 0.00014 0.00001 0.00015 3.13653 D94 -0.00391 0.00000 0.00010 0.00000 0.00011 -0.00381 D95 -0.00095 -0.00000 0.00001 -0.00000 0.00000 -0.00095 D96 3.14095 -0.00000 -0.00001 -0.00001 -0.00002 3.14092 D97 3.13934 0.00000 0.00005 0.00000 0.00005 3.13939 D98 -0.00195 -0.00000 0.00003 -0.00000 0.00003 -0.00192 D99 0.00109 0.00000 -0.00001 0.00000 -0.00001 0.00109 D100 -3.14122 0.00000 0.00001 0.00000 0.00001 -3.14121 D101 -3.14080 0.00000 0.00001 0.00000 0.00002 -3.14078 D102 0.00007 0.00000 0.00003 0.00001 0.00003 0.00010 D103 0.00036 -0.00000 -0.00001 0.00000 -0.00001 0.00035 D104 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D105 -3.14051 0.00000 -0.00003 0.00000 -0.00003 -3.14054 D106 -0.00035 -0.00000 -0.00002 -0.00000 -0.00002 -0.00037 Item Value Threshold Converged? Maximum Force 0.000018 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.006833 0.000006 NO RMS Displacement 0.001115 0.000004 NO Predicted change in Energy=-1.472114D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233318 5.345043 7.762109 2 9 0 -0.190028 7.365324 1.403153 3 9 0 2.984534 10.101745 4.850574 4 8 0 2.749688 5.900507 5.089111 5 1 0 1.806713 5.708801 5.016019 6 7 0 4.881865 6.221418 1.538942 7 7 0 4.824142 8.230558 2.567594 8 7 0 4.701562 7.230006 3.467672 9 7 0 1.897010 7.717747 8.766803 10 7 0 -0.125694 9.166732 15.929178 11 6 0 4.933135 7.573420 1.431379 12 6 0 4.726511 6.044246 2.835535 13 6 0 4.432289 7.515205 4.852259 14 6 0 2.935556 7.293611 5.171644 15 6 0 2.054413 8.057946 4.143137 16 6 0 1.276210 7.346712 3.230961 17 6 0 0.556611 8.057753 2.288242 18 6 0 0.540952 9.449201 2.263340 19 6 0 1.344168 10.158818 3.140962 20 6 0 2.091656 9.443706 4.033306 21 6 0 2.580124 7.822333 6.499246 22 6 0 2.226999 7.106088 7.620369 23 6 0 1.797676 5.503433 9.373422 24 6 0 1.660138 6.849226 9.749400 25 6 0 1.279894 7.324024 11.084937 26 6 0 1.087257 6.437829 12.147683 27 6 0 0.725666 6.907683 13.396461 28 6 0 0.552716 8.279905 13.595563 29 6 0 0.744982 9.175132 12.538827 30 6 0 1.106005 8.695296 11.295021 31 6 0 0.178421 8.769210 14.883844 32 1 0 5.061095 8.086694 0.492856 33 1 0 4.632040 5.107963 3.357143 34 1 0 1.257643 6.268067 3.199448 35 1 0 -0.141518 9.934378 1.571568 36 1 0 2.586394 8.896459 6.618089 37 1 0 1.651934 4.629193 9.986157 38 1 0 1.221364 5.374655 12.012417 39 1 0 0.578163 6.219980 14.215764 40 1 0 0.610433 10.234827 12.697863 41 1 0 1.256294 9.376772 10.471214 42 1 0 4.709949 8.546143 5.035137 43 1 0 5.016722 6.852213 5.486652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.098624 0.000000 3 F 5.627395 5.426837 0.000000 4 O 2.778507 4.936993 4.214552 0.000000 5 H 2.802735 4.447904 4.551109 0.965036 0.000000 6 N 6.819871 5.201064 5.442766 4.153657 4.670054 7 N 6.482403 5.219814 3.478145 4.011302 4.632377 8 N 5.299764 5.311140 3.620425 2.864689 3.618230 9 N 2.598507 7.661806 4.712006 4.189849 4.255866 10 N 9.320475 14.637439 11.544836 11.680886 11.609846 11 C 7.234143 5.127465 4.677645 4.576580 5.108910 12 C 5.565611 5.288603 4.853675 3.001182 3.659542 13 C 4.244090 5.769282 2.964150 2.344033 3.191169 14 C 3.316710 4.896523 2.826853 1.407870 1.951955 15 C 4.526456 3.608982 2.354295 2.456179 2.518285 16 C 5.045200 2.343306 3.623772 2.777655 2.480044 17 C 6.335090 1.349189 4.079002 4.160308 3.810656 18 C 7.067155 2.369978 3.618106 5.045465 4.813521 19 C 6.731865 3.630061 2.369986 4.889169 4.851024 20 C 5.542840 4.055053 1.377743 3.755261 3.872522 21 C 2.802154 5.818313 2.842074 2.389696 2.695393 22 C 1.766751 6.675553 4.149649 2.851998 2.985245 23 C 1.676664 8.422755 6.558145 4.406736 4.362250 24 C 2.557426 8.564422 6.027554 4.879087 4.871032 25 C 3.983287 9.792820 7.034829 6.335348 6.302242 26 C 4.662714 10.859864 8.382824 7.271577 7.204841 27 C 6.038276 12.036917 9.398760 8.609479 8.534506 28 C 6.742924 12.249204 9.257844 9.102085 9.043874 29 C 6.300934 11.320463 8.061231 8.380948 8.350770 30 C 4.997649 10.064670 6.858415 7.001846 6.988276 31 C 8.164964 13.558602 10.503163 10.525098 10.459035 32 H 8.267709 5.378040 5.230893 5.589952 6.058414 33 H 5.021334 5.671517 5.466486 2.677889 3.330968 34 H 4.756237 2.554682 4.517239 2.435595 1.978430 35 H 8.063786 2.575025 4.533442 6.083115 5.789244 36 H 3.747800 6.103151 2.176083 3.367516 3.651807 37 H 2.407662 9.194955 7.622261 5.177100 5.088397 38 H 4.369216 10.886288 8.760487 7.109463 7.028789 39 H 6.719726 12.886618 10.419477 9.386873 9.295480 40 H 7.134803 11.680979 8.199635 9.014203 8.995928 41 H 4.954661 9.400399 5.924862 6.578881 6.596675 42 H 4.880278 6.212521 2.330454 3.293163 4.059514 43 H 3.898282 6.636904 3.885079 2.490628 3.439919 6 7 8 9 10 6 N 0.000000 7 N 2.257897 0.000000 8 N 2.183978 1.351395 0.000000 9 N 7.961805 6.874683 6.015329 0.000000 10 N 15.518680 14.279678 13.503423 7.582250 0.000000 11 C 1.357243 1.317078 2.077992 7.940235 15.437505 12 C 1.317831 2.204832 1.343967 6.781343 14.308644 13 C 3.585258 2.425897 1.439072 4.668223 12.091355 14 C 4.258432 3.350478 2.454861 3.766117 11.340387 15 C 4.260182 3.191164 2.854669 4.638835 12.037152 16 C 4.138836 3.716054 3.435503 5.582885 12.904361 17 C 4.758298 4.280155 4.388262 6.624502 13.702938 18 C 5.457734 4.463562 4.866818 6.865264 13.685004 19 C 5.530360 4.019597 4.467300 6.157478 12.910584 20 C 4.938649 3.329643 3.468719 5.042104 12.103930 21 C 5.697855 4.545343 3.747237 2.370527 9.902145 22 C 6.694379 5.791383 4.835670 1.340646 8.877935 23 C 8.450255 7.931961 6.803785 2.298052 7.752228 24 C 8.842245 7.968522 6.989661 1.332642 6.837374 25 C 10.262357 9.269770 8.351010 2.430967 5.370095 26 C 11.269041 10.438213 9.435747 3.704625 4.818492 27 C 12.583549 11.653834 10.700116 4.843757 3.498967 28 C 12.974630 11.826395 10.994971 5.043816 2.586979 29 C 12.117578 10.814677 10.085826 4.204677 3.500375 30 C 10.749803 9.497815 8.737418 2.823681 4.818169 31 C 14.377067 13.174327 12.375659 6.440289 1.158978 32 H 2.146082 2.093175 3.116522 8.865988 16.320211 33 H 2.146638 3.226592 2.126057 6.599680 14.041570 34 H 3.986784 4.119530 3.585784 5.788419 13.128667 35 H 6.246720 5.343487 5.862104 7.800029 14.378126 36 H 6.182456 4.675195 4.144408 2.545895 9.701796 37 H 9.182760 8.835599 7.652130 3.329573 7.685618 38 H 11.126992 10.504326 9.410992 4.059629 5.615642 39 H 13.387444 12.559881 11.556125 5.802916 3.480596 40 H 12.604527 11.153241 10.533883 4.841922 3.481969 41 H 10.143298 8.747030 8.094940 2.463310 5.634127 42 H 4.202057 2.490261 2.046761 4.745966 11.935187 43 H 4.000063 3.233855 2.078060 4.608811 11.867931 11 12 13 14 15 11 C 0.000000 12 C 2.086318 0.000000 13 C 3.457841 2.513456 0.000000 14 C 4.249494 3.197786 1.546389 0.000000 15 C 3.984400 3.592341 2.540023 1.555135 0.000000 16 C 4.082032 3.709090 3.552158 2.553918 1.394101 17 C 4.485840 4.662811 4.678614 3.815403 2.384124 18 C 4.847885 5.425867 5.058196 4.340383 2.785640 19 C 4.742114 5.335094 4.410637 3.855592 2.433611 20 C 4.282756 4.464688 3.141395 2.575050 1.390604 21 C 5.593022 4.603406 2.497480 1.472551 2.425517 22 C 6.770906 5.501791 3.562739 2.556066 3.609288 23 C 8.785898 7.184325 5.606186 4.706852 5.826434 24 C 8.968080 7.606061 5.666598 4.772842 5.748621 25 C 10.324706 9.031591 6.987161 6.140780 7.023326 26 C 11.442007 10.005757 8.097727 7.267303 8.223924 27 C 12.700755 11.326316 9.333354 8.525266 9.418740 28 C 12.948150 11.755720 9.595896 8.809831 9.573543 29 C 11.978377 10.945725 8.685327 7.912909 8.570316 30 C 10.639406 9.575961 7.346152 6.542761 7.242591 31 C 14.318033 13.163294 10.968164 10.203236 10.926483 32 H 1.077333 3.125969 4.441440 5.199803 4.729219 33 H 3.142883 1.075930 2.840790 3.308705 3.995541 34 H 4.282436 3.495078 3.790186 2.785083 2.174639 35 H 5.598739 6.358337 6.126585 5.422414 3.867309 36 H 5.844620 5.198358 2.904022 2.187061 2.666738 37 H 9.623876 7.911181 6.512783 5.650340 6.786694 38 H 11.426731 9.846297 8.133870 7.308695 8.355811 39 H 13.573433 12.114011 10.208188 9.407768 10.344817 40 H 12.357286 11.479049 9.140920 8.408384 8.944676 41 H 9.924205 9.025061 6.717516 5.936743 6.513129 42 H 3.739395 3.331368 1.083223 2.176222 2.843567 43 H 4.119753 2.786656 1.087922 2.150655 3.469020 16 17 18 19 20 16 C 0.000000 17 C 1.382795 0.000000 18 C 2.428447 1.391759 0.000000 19 C 2.814365 2.400385 1.385255 0.000000 20 C 2.388742 2.706007 2.353187 1.366163 0.000000 21 C 3.550788 4.677882 4.974718 4.273736 2.991373 22 C 4.497644 5.668108 6.085285 5.492143 4.283666 23 C 6.434240 7.633124 8.228105 7.792422 6.642968 24 C 6.548660 7.638534 8.003346 7.397614 6.292159 25 C 7.854010 8.856825 9.104010 8.434864 7.407936 26 C 8.964916 10.005715 10.347321 9.748476 8.711328 27 C 10.189860 11.168875 11.421025 10.776254 9.796224 28 C 10.431648 11.309504 11.392395 10.651544 9.754975 29 C 9.500616 10.313026 10.281166 9.468185 8.615657 30 C 8.177818 9.046013 9.080689 8.287779 7.366419 31 C 11.790604 12.621347 12.644008 11.882140 11.038551 32 H 4.729708 4.849188 5.042096 5.012157 4.815998 33 H 4.036027 5.143242 6.064632 6.030587 5.070445 34 H 1.079265 2.127139 3.392574 3.892152 3.387561 35 H 3.385196 2.126670 1.086145 2.172702 3.359759 36 H 3.948536 4.855000 4.842850 3.902190 2.688001 37 H 7.291005 8.497803 9.171077 8.805007 7.668724 38 H 9.000333 10.109426 10.588172 10.079980 8.998933 39 H 11.064479 12.068291 12.381021 11.779322 10.787285 40 H 9.920015 10.634978 10.464287 9.585327 8.825783 41 H 7.519495 8.318076 8.239305 7.372374 6.492223 42 H 4.060079 5.003416 5.087132 4.185344 2.943594 43 H 4.395918 5.619230 6.096442 5.470242 4.169420 21 22 23 24 25 21 C 0.000000 22 C 1.376452 0.000000 23 C 3.774972 2.413715 0.000000 24 C 3.515226 2.218126 1.404078 0.000000 25 C 4.792440 3.598297 2.551849 1.467541 0.000000 26 C 6.004194 4.716159 3.012360 2.499840 1.397097 27 C 7.200498 5.971315 4.393855 3.765329 2.413224 28 C 7.394422 6.315380 5.204344 4.250435 2.783117 29 C 6.455568 5.537919 4.960779 3.745431 2.413820 30 C 5.092597 4.157557 3.789319 2.470623 1.398127 31 C 8.773041 7.727919 6.606969 5.678410 4.211117 32 H 6.503985 7.732731 9.807527 9.938885 11.272592 33 H 4.631520 5.286948 6.662254 7.261208 8.710144 34 H 3.879866 4.602876 6.244538 6.587991 7.955908 35 H 6.012494 7.084991 9.179471 8.924185 9.966873 36 H 1.080699 2.083065 4.441460 3.854118 4.912457 37 H 4.818322 3.473134 1.077488 2.232637 2.933913 38 H 6.183236 4.826929 2.704258 2.736444 2.159556 39 H 8.131422 6.855879 5.044692 4.638429 3.393142 40 H 6.937050 6.179259 5.903181 4.610597 3.394478 41 H 4.466020 3.771683 4.062142 2.659435 2.142659 42 H 2.683965 3.862929 6.046498 5.865590 7.061086 43 H 2.811314 3.521328 5.223835 5.425651 6.747391 26 27 28 29 30 26 C 0.000000 27 C 1.382374 0.000000 28 C 2.403193 1.397335 0.000000 29 C 2.786212 2.424301 1.398245 0.000000 30 C 2.413202 2.785008 2.402327 1.381172 0.000000 31 C 3.707816 2.444805 1.428000 2.446400 3.707497 32 H 12.423572 13.663419 13.857985 12.842077 11.519544 33 H 9.571187 10.921842 11.468537 10.768213 9.397435 34 H 8.951467 10.230893 10.612427 9.794786 8.452971 35 H 11.206693 12.236870 12.157126 11.029193 9.881152 36 H 6.234476 7.305057 7.293911 6.206738 4.909757 37 H 2.874408 4.204719 5.250123 5.291905 4.306316 38 H 1.080102 2.124022 3.375488 3.866222 3.399209 39 H 2.140932 1.079792 2.151415 3.401892 3.864783 40 H 3.866168 3.401647 2.151957 1.079976 2.140961 41 H 3.387700 3.864587 3.385218 2.139421 1.079655 42 H 8.255737 9.405891 9.520208 8.510109 7.224735 43 H 7.744788 8.998962 9.365901 8.566031 7.240705 31 32 33 34 35 31 C 0.000000 32 H 15.212064 0.000000 33 H 12.888146 4.154644 0.000000 34 H 11.997731 5.009919 3.571732 0.000000 35 H 13.367000 5.625366 7.019218 4.248468 0.000000 36 H 8.610299 6.655700 5.401031 4.512330 5.829765 37 H 6.580147 10.662994 7.283823 6.992910 10.107758 38 H 4.566819 12.441823 9.306857 8.858212 11.474312 39 H 2.665465 14.556768 11.643888 11.037355 13.198120 40 H 2.667055 13.167576 11.388903 10.313774 11.155722 41 H 4.582822 10.756785 8.957030 7.908389 9.025990 42 H 10.843502 4.578942 3.826593 4.525240 6.120477 43 H 10.742033 5.144308 2.779424 4.438829 7.171824 36 37 38 39 40 36 H 0.000000 37 H 5.516036 0.000000 38 H 6.585225 2.201553 0.000000 39 H 8.301879 4.644692 2.446021 0.000000 40 H 6.531409 6.313574 4.946145 4.292326 0.000000 41 H 4.104441 4.788666 4.288761 4.944376 2.472117 42 H 2.671693 7.014738 8.420866 10.332792 8.852969 43 H 3.371288 6.042281 7.692433 9.813150 9.102693 41 42 43 41 H 0.000000 42 H 6.493736 0.000000 43 H 6.734989 1.779712 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): 0.3356693 0.0584094 0.0556044 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 2821.9568036702 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 = 2821.9216139361 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= 0.001680 -0.000925 0.000517 Rot= 1.000000 0.000016 -0.000004 -0.000061 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1278. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2767 97. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1278. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2925 549. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675842 A.U. after 7 cycles NFock= 7 Conv=0.67D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000012067 0.000014231 -0.000013263 2 9 -0.000003124 0.000000870 -0.000003884 3 9 -0.000009090 -0.000009684 -0.000009019 4 8 0.000007509 0.000009348 0.000012081 5 1 -0.000006008 0.000000617 -0.000000635 6 7 -0.000008922 0.000003077 -0.000010578 7 7 -0.000008863 0.000004710 -0.000000019 8 7 0.000011401 -0.000000780 -0.000007310 9 7 -0.000004622 0.000011783 0.000007689 10 7 0.000006505 -0.000002324 -0.000003790 11 6 0.000004814 -0.000006791 0.000002373 12 6 -0.000003530 0.000001889 0.000013575 13 6 -0.000002374 0.000007235 -0.000000407 14 6 -0.000018151 -0.000021803 0.000007564 15 6 -0.000000202 0.000010084 0.000001038 16 6 -0.000000477 -0.000004377 0.000000812 17 6 0.000002500 0.000011255 0.000008681 18 6 -0.000003019 -0.000007173 -0.000003236 19 6 -0.000008640 0.000005328 -0.000007338 20 6 0.000022352 0.000003556 0.000021498 21 6 0.000011972 0.000003536 -0.000017749 22 6 0.000008613 -0.000028270 -0.000000086 23 6 0.000009344 -0.000006785 0.000003313 24 6 -0.000006869 0.000003258 -0.000001033 25 6 0.000001888 0.000004273 -0.000003846 26 6 -0.000000708 0.000000377 0.000004134 27 6 0.000002331 0.000001512 -0.000003928 28 6 0.000005580 -0.000003787 -0.000005689 29 6 0.000002524 -0.000003476 0.000003988 30 6 0.000002677 -0.000002185 -0.000001091 31 6 -0.000002860 0.000003315 0.000010354 32 1 -0.000001118 -0.000000441 -0.000001750 33 1 -0.000001100 -0.000003164 -0.000002119 34 1 -0.000006794 0.000000883 -0.000007857 35 1 -0.000001207 0.000006119 0.000001254 36 1 0.000001816 0.000003072 0.000004308 37 1 -0.000000335 -0.000001059 -0.000000339 38 1 0.000000562 -0.000002417 -0.000001705 39 1 0.000001129 -0.000001876 0.000001733 40 1 0.000003088 0.000001047 0.000001590 41 1 0.000002121 0.000000521 0.000000564 42 1 0.000001560 0.000000032 0.000001448 43 1 -0.000000206 -0.000005536 -0.000001325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028270 RMS 0.000007250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018495 RMS 0.000004075 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 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -1.07D-08 DEPred=-1.47D-08 R= 7.28D-01 Trust test= 7.28D-01 RLast= 3.74D-03 DXMaxT set to 1.56D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 ITU= 0 Eigenvalues --- 0.00055 0.00403 0.00562 0.00735 0.01167 Eigenvalues --- 0.01257 0.01541 0.01596 0.01721 0.01839 Eigenvalues --- 0.01859 0.01902 0.01962 0.02073 0.02118 Eigenvalues --- 0.02124 0.02182 0.02187 0.02202 0.02223 Eigenvalues --- 0.02225 0.02230 0.02239 0.02253 0.02258 Eigenvalues --- 0.02275 0.02347 0.02377 0.02482 0.02505 Eigenvalues --- 0.02554 0.02591 0.03572 0.04124 0.05344 Eigenvalues --- 0.05534 0.05860 0.06162 0.06748 0.07727 Eigenvalues --- 0.07939 0.08365 0.09207 0.12046 0.12772 Eigenvalues --- 0.15798 0.15924 0.15956 0.15977 0.16001 Eigenvalues --- 0.16004 0.16008 0.16032 0.16085 0.16125 Eigenvalues --- 0.16287 0.17417 0.19791 0.22044 0.22169 Eigenvalues --- 0.22992 0.23106 0.23504 0.23694 0.23776 Eigenvalues --- 0.23915 0.24075 0.24832 0.24983 0.25061 Eigenvalues --- 0.25150 0.25237 0.25763 0.25884 0.27206 Eigenvalues --- 0.28212 0.28491 0.32819 0.34151 0.34886 Eigenvalues --- 0.35206 0.35438 0.35546 0.35771 0.35810 Eigenvalues --- 0.35878 0.35947 0.35957 0.36135 0.36185 Eigenvalues --- 0.36323 0.36543 0.36805 0.38392 0.40596 Eigenvalues --- 0.41336 0.41603 0.42240 0.42957 0.43485 Eigenvalues --- 0.43745 0.45398 0.46032 0.46312 0.46792 Eigenvalues --- 0.47123 0.47337 0.47375 0.48477 0.49499 Eigenvalues --- 0.50209 0.51765 0.52489 0.52587 0.54135 Eigenvalues --- 0.54598 0.55475 0.56240 0.57359 0.59631 Eigenvalues --- 0.62078 0.68264 1.29263 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.02658681D-08. 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: 1.04768 -0.04768 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00022920 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33868 -0.00002 -0.00000 -0.00004 -0.00004 3.33864 R2 3.16844 0.00000 -0.00000 -0.00001 -0.00001 3.16843 R3 2.54960 0.00000 -0.00000 0.00001 0.00001 2.54960 R4 2.60356 -0.00002 0.00000 -0.00002 -0.00002 2.60353 R5 1.82365 0.00000 -0.00000 -0.00000 -0.00000 1.82365 R6 2.66049 -0.00001 0.00000 -0.00001 -0.00001 2.66048 R7 2.56482 -0.00000 0.00000 -0.00000 -0.00000 2.56482 R8 2.49034 0.00001 0.00000 0.00002 0.00002 2.49036 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48892 0.00000 -0.00000 0.00000 0.00000 2.48892 R11 2.53973 -0.00000 -0.00000 -0.00001 -0.00002 2.53971 R12 2.71945 -0.00000 0.00000 0.00001 0.00001 2.71946 R13 2.53345 0.00001 -0.00000 0.00001 0.00001 2.53346 R14 2.51833 -0.00000 0.00000 0.00001 0.00001 2.51834 R15 2.19015 -0.00001 0.00000 -0.00000 -0.00000 2.19015 R16 2.03587 0.00000 0.00000 0.00000 0.00000 2.03587 R17 2.03321 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92225 0.00001 -0.00000 -0.00000 -0.00000 2.92225 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05587 0.00000 -0.00000 0.00000 0.00000 2.05588 R21 2.93878 0.00000 -0.00000 0.00001 0.00000 2.93878 R22 2.78272 -0.00002 -0.00000 -0.00003 -0.00003 2.78269 R23 2.63447 0.00001 0.00000 0.00001 0.00001 2.63448 R24 2.62786 -0.00000 0.00000 0.00001 0.00001 2.62787 R25 2.61310 0.00000 0.00000 0.00000 0.00000 2.61310 R26 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R27 2.63004 -0.00001 -0.00000 -0.00001 -0.00001 2.63004 R28 2.61775 0.00000 0.00000 0.00000 0.00000 2.61775 R29 2.05252 0.00000 0.00000 0.00000 0.00000 2.05252 R30 2.58167 0.00001 -0.00000 0.00001 0.00001 2.58168 R31 2.60112 -0.00000 0.00000 0.00000 0.00001 2.60112 R32 2.04222 0.00000 0.00000 0.00001 0.00001 2.04223 R33 2.65332 0.00001 0.00000 0.00001 0.00001 2.65333 R34 2.03616 0.00000 0.00000 0.00000 0.00000 2.03616 R35 2.77325 -0.00000 -0.00000 -0.00001 -0.00001 2.77324 R36 2.64013 0.00000 -0.00000 0.00000 0.00000 2.64013 R37 2.64208 -0.00000 -0.00000 -0.00001 -0.00001 2.64207 R38 2.61231 -0.00000 0.00000 0.00000 0.00000 2.61231 R39 2.04110 0.00000 -0.00000 0.00000 0.00000 2.04110 R40 2.64058 -0.00000 -0.00000 -0.00000 -0.00000 2.64058 R41 2.04051 0.00000 -0.00000 0.00000 0.00000 2.04051 R42 2.64230 -0.00000 0.00000 -0.00000 -0.00000 2.64230 R43 2.69853 0.00001 0.00000 0.00001 0.00001 2.69854 R44 2.61004 0.00000 0.00000 0.00001 0.00001 2.61004 R45 2.04086 0.00000 -0.00000 0.00000 0.00000 2.04086 R46 2.04025 0.00000 -0.00000 0.00000 0.00000 2.04025 A1 1.55280 -0.00000 0.00000 0.00000 0.00000 1.55281 A2 1.90711 -0.00000 -0.00000 -0.00000 -0.00000 1.90711 A3 1.78887 -0.00000 0.00000 0.00000 0.00000 1.78887 A4 1.78511 -0.00000 0.00000 -0.00000 0.00000 1.78511 A5 1.91588 0.00000 -0.00000 0.00001 0.00001 1.91589 A6 2.10721 0.00000 0.00000 0.00001 0.00001 2.10723 A7 2.25347 -0.00001 0.00000 -0.00003 -0.00003 2.25344 A8 1.95727 -0.00001 0.00000 -0.00001 -0.00001 1.95726 A9 2.01033 0.00000 -0.00000 -0.00000 -0.00000 2.01032 A10 2.15091 -0.00000 -0.00000 -0.00000 -0.00000 2.15090 A11 2.12192 -0.00000 0.00000 0.00001 0.00001 2.12193 A12 1.92447 -0.00000 -0.00000 -0.00001 -0.00001 1.92446 A13 2.21972 -0.00000 0.00000 -0.00000 0.00000 2.21972 A14 2.13900 0.00000 -0.00000 0.00001 0.00000 2.13900 A15 1.92989 0.00000 -0.00000 -0.00001 -0.00001 1.92988 A16 1.87873 0.00000 -0.00000 0.00001 0.00001 1.87873 A17 1.91745 -0.00000 -0.00000 -0.00002 -0.00002 1.91743 A18 1.92795 -0.00000 0.00000 0.00002 0.00002 1.92797 A19 1.88829 0.00000 0.00000 0.00000 0.00000 1.88829 A20 1.92181 0.00000 -0.00000 -0.00001 -0.00001 1.92180 A21 1.83120 0.00000 -0.00000 0.00001 0.00001 1.83121 A22 1.95278 0.00000 -0.00000 0.00003 0.00003 1.95281 A23 1.95657 -0.00000 0.00000 -0.00002 -0.00002 1.95655 A24 1.91919 -0.00000 0.00000 0.00001 0.00001 1.91920 A25 1.94806 -0.00000 0.00000 -0.00001 -0.00000 1.94805 A26 1.85775 0.00000 -0.00000 -0.00002 -0.00003 1.85772 A27 2.09240 0.00001 0.00000 0.00002 0.00002 2.09242 A28 2.12567 -0.00001 -0.00000 -0.00000 -0.00000 2.12567 A29 2.06198 -0.00000 -0.00000 -0.00001 -0.00001 2.06197 A30 2.06489 -0.00000 0.00000 0.00000 0.00000 2.06489 A31 2.13956 0.00001 -0.00000 0.00003 0.00003 2.13959 A32 2.07722 -0.00001 -0.00000 -0.00003 -0.00003 2.07719 A33 2.06159 -0.00000 -0.00000 -0.00001 -0.00001 2.06158 A34 2.08879 -0.00000 0.00000 0.00000 0.00001 2.08880 A35 2.13193 0.00001 -0.00000 0.00000 -0.00000 2.13193 A36 2.08781 -0.00000 0.00000 -0.00000 0.00000 2.08781 A37 2.05450 0.00000 -0.00000 0.00000 0.00000 2.05450 A38 2.14006 -0.00000 0.00000 -0.00000 -0.00000 2.14006 A39 2.05209 0.00000 -0.00000 -0.00000 -0.00000 2.05209 A40 2.03360 -0.00000 -0.00000 -0.00000 -0.00000 2.03360 A41 2.08523 0.00000 0.00000 0.00000 0.00000 2.08523 A42 2.16344 -0.00000 0.00000 -0.00000 -0.00000 2.16344 A43 2.22612 -0.00002 0.00000 -0.00002 -0.00002 2.22610 A44 2.04273 0.00001 -0.00000 0.00003 0.00003 2.04276 A45 2.01430 0.00001 -0.00000 -0.00001 -0.00001 2.01430 A46 1.96822 0.00001 -0.00000 0.00001 0.00001 1.96823 A47 2.19334 -0.00001 0.00000 -0.00000 -0.00000 2.19333 A48 2.12028 0.00000 -0.00000 -0.00000 -0.00000 2.12028 A49 1.95340 -0.00000 0.00000 -0.00000 0.00000 1.95340 A50 2.10018 0.00000 -0.00000 -0.00000 -0.00001 2.10017 A51 2.22959 0.00000 0.00000 0.00000 0.00001 2.22960 A52 1.99306 0.00000 -0.00000 -0.00000 -0.00001 1.99305 A53 2.10158 -0.00000 -0.00000 0.00000 -0.00000 2.10158 A54 2.18851 -0.00000 0.00000 0.00000 0.00001 2.18852 A55 2.12089 -0.00000 0.00000 -0.00001 -0.00001 2.12087 A56 2.07863 0.00000 -0.00000 0.00001 0.00001 2.07864 A57 2.08366 0.00000 -0.00000 0.00000 0.00000 2.08367 A58 2.10324 0.00000 0.00000 -0.00000 -0.00000 2.10324 A59 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A60 2.07165 0.00000 -0.00000 0.00001 0.00000 2.07165 A61 2.08849 0.00000 0.00000 -0.00000 -0.00000 2.08848 A62 2.09982 0.00000 -0.00000 0.00000 -0.00000 2.09982 A63 2.09488 -0.00000 0.00000 0.00000 0.00000 2.09488 A64 2.09906 0.00000 -0.00000 0.00000 0.00000 2.09907 A65 2.09149 0.00000 -0.00000 0.00000 0.00000 2.09149 A66 2.09263 -0.00000 0.00000 -0.00001 -0.00000 2.09263 A67 2.08760 0.00000 -0.00000 -0.00000 -0.00000 2.08760 A68 2.09417 -0.00000 0.00000 0.00000 0.00000 2.09417 A69 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A70 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A71 2.07957 0.00000 0.00000 0.00001 0.00001 2.07958 A72 2.09930 0.00000 -0.00000 -0.00000 -0.00000 2.09929 A73 3.14199 0.00000 0.00000 0.00001 0.00001 3.14200 A74 3.14122 0.00000 0.00000 0.00003 0.00003 3.14125 D1 -0.00585 -0.00001 0.00001 -0.00014 -0.00013 -0.00598 D2 3.08042 -0.00000 0.00001 -0.00004 -0.00003 3.08038 D3 0.00220 0.00001 -0.00001 0.00014 0.00013 0.00234 D4 3.13787 0.00000 0.00001 0.00004 0.00005 3.13792 D5 -2.84989 -0.00000 0.00001 0.00015 0.00017 -2.84972 D6 -0.76955 0.00000 0.00001 0.00019 0.00020 -0.76935 D7 1.31603 0.00000 0.00001 0.00016 0.00017 1.31620 D8 0.00319 -0.00000 0.00001 -0.00009 -0.00009 0.00310 D9 3.13668 -0.00000 -0.00000 -0.00001 -0.00001 3.13667 D10 -0.01125 0.00000 -0.00000 0.00005 0.00005 -0.01120 D11 3.13332 0.00000 -0.00000 0.00003 0.00002 3.13334 D12 -0.01269 -0.00000 0.00000 -0.00006 -0.00005 -0.01274 D13 -3.04167 0.00000 -0.00000 0.00002 0.00002 -3.04165 D14 0.00587 0.00000 -0.00001 0.00009 0.00009 0.00596 D15 -3.12776 0.00000 0.00000 0.00001 0.00001 -3.12776 D16 0.01585 -0.00000 -0.00000 0.00000 0.00000 0.01585 D17 -3.12855 0.00000 -0.00000 0.00002 0.00002 -3.12853 D18 3.03262 -0.00000 0.00001 -0.00008 -0.00008 3.03255 D19 -0.11178 -0.00000 0.00000 -0.00006 -0.00006 -0.11183 D20 1.76063 -0.00000 0.00000 -0.00010 -0.00010 1.76053 D21 -0.34679 -0.00000 0.00000 -0.00013 -0.00013 -0.34692 D22 -2.43950 -0.00000 0.00000 -0.00012 -0.00011 -2.43961 D23 -1.24424 0.00000 -0.00000 -0.00001 -0.00002 -1.24425 D24 2.93152 0.00000 -0.00001 -0.00004 -0.00004 2.93148 D25 0.83882 0.00000 -0.00000 -0.00002 -0.00003 0.83879 D26 0.00799 0.00000 -0.00001 0.00009 0.00009 0.00808 D27 -3.08090 0.00000 -0.00000 0.00000 -0.00000 -3.08090 D28 -0.00638 0.00000 0.00000 0.00001 0.00001 -0.00637 D29 -3.13880 -0.00000 0.00000 -0.00003 -0.00003 -3.13883 D30 1.21127 0.00000 -0.00000 0.00006 0.00006 1.21133 D31 -0.89146 -0.00000 -0.00000 0.00002 0.00002 -0.89144 D32 -2.94907 -0.00000 -0.00000 0.00004 0.00004 -2.94903 D33 -2.99405 0.00000 -0.00000 0.00008 0.00008 -2.99398 D34 1.18640 -0.00000 -0.00000 0.00004 0.00003 1.18644 D35 -0.87121 -0.00000 -0.00000 0.00006 0.00006 -0.87115 D36 -0.88930 0.00001 -0.00000 0.00009 0.00008 -0.88922 D37 -2.99203 -0.00000 -0.00000 0.00004 0.00004 -2.99199 D38 1.23354 0.00000 -0.00000 0.00007 0.00007 1.23361 D39 -0.06905 -0.00000 0.00001 -0.00002 -0.00001 -0.06907 D40 -3.12410 -0.00000 0.00000 -0.00007 -0.00007 -3.12417 D41 1.95857 0.00000 0.00001 0.00002 0.00002 1.95860 D42 -1.09647 0.00000 0.00000 -0.00003 -0.00003 -1.09650 D43 -2.21187 -0.00000 0.00001 0.00000 0.00001 -2.21186 D44 1.01627 -0.00000 0.00000 -0.00005 -0.00004 1.01623 D45 0.10772 -0.00001 -0.00000 -0.00024 -0.00024 0.10748 D46 -3.02520 -0.00000 0.00000 -0.00021 -0.00021 -3.02541 D47 -1.94088 -0.00000 -0.00000 -0.00024 -0.00024 -1.94112 D48 1.20938 -0.00000 -0.00000 -0.00021 -0.00021 1.20918 D49 2.24815 -0.00000 -0.00000 -0.00023 -0.00023 2.24791 D50 -0.88477 -0.00000 -0.00000 -0.00020 -0.00020 -0.88497 D51 -3.08658 -0.00000 -0.00001 -0.00008 -0.00009 -3.08667 D52 -0.00487 -0.00000 -0.00000 -0.00006 -0.00007 -0.00494 D53 -0.02840 -0.00000 -0.00000 -0.00004 -0.00004 -0.02844 D54 3.05331 -0.00000 0.00000 -0.00002 -0.00002 3.05329 D55 0.03865 0.00000 0.00001 0.00011 0.00012 0.03876 D56 3.13401 0.00000 0.00001 0.00014 0.00015 3.13416 D57 -3.01785 -0.00000 0.00000 0.00006 0.00006 -3.01779 D58 0.07751 0.00000 0.00001 0.00009 0.00009 0.07761 D59 3.13598 -0.00000 -0.00000 -0.00005 -0.00005 3.13593 D60 -0.05082 -0.00000 -0.00000 -0.00004 -0.00004 -0.05086 D61 0.05209 -0.00000 -0.00001 -0.00007 -0.00007 0.05201 D62 -3.13471 -0.00000 -0.00001 -0.00006 -0.00006 -3.13478 D63 -3.10167 0.00000 0.00000 0.00007 0.00007 -3.10159 D64 0.08193 0.00000 0.00001 0.00008 0.00008 0.08201 D65 0.08581 0.00000 0.00001 0.00006 0.00007 0.08588 D66 -3.01377 0.00000 0.00001 0.00007 0.00007 -3.01370 D67 -0.03782 0.00000 -0.00000 -0.00001 -0.00001 -0.03783 D68 3.05962 0.00000 -0.00000 -0.00002 -0.00002 3.05961 D69 3.05058 0.00000 -0.00000 -0.00004 -0.00004 3.05054 D70 -0.04350 -0.00000 -0.00000 -0.00007 -0.00007 -0.04357 D71 0.08514 -0.00000 0.00001 -0.00009 -0.00008 0.08506 D72 -3.11628 0.00000 0.00000 0.00002 0.00003 -3.11625 D73 -3.06500 -0.00001 0.00001 -0.00012 -0.00011 -3.06511 D74 0.01676 -0.00000 0.00000 -0.00001 -0.00001 0.01676 D75 0.00185 -0.00001 0.00000 -0.00012 -0.00012 0.00173 D76 3.13373 -0.00000 0.00001 -0.00007 -0.00007 3.13366 D77 -3.13328 -0.00000 -0.00001 -0.00002 -0.00003 -3.13331 D78 -0.00140 0.00000 -0.00001 0.00003 0.00002 -0.00138 D79 -3.08859 0.00000 -0.00009 0.00004 -0.00005 -3.08864 D80 0.05403 0.00000 -0.00008 0.00004 -0.00004 0.05399 D81 0.06327 -0.00000 -0.00009 -0.00001 -0.00010 0.06318 D82 -3.07729 -0.00000 -0.00009 -0.00001 -0.00010 -3.07738 D83 -3.13851 0.00000 0.00000 0.00000 0.00001 -3.13851 D84 0.00761 0.00000 -0.00001 0.00000 -0.00000 0.00760 D85 0.00205 0.00000 -0.00000 0.00000 0.00000 0.00205 D86 -3.13502 0.00000 -0.00001 0.00000 -0.00000 -3.13503 D87 3.13868 -0.00000 -0.00000 -0.00000 -0.00001 3.13868 D88 -0.00150 -0.00000 -0.00000 -0.00000 -0.00000 -0.00150 D89 -0.00190 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D90 3.14110 -0.00000 0.00000 -0.00000 0.00000 3.14110 D91 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D92 -3.14097 0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D93 3.13653 0.00000 0.00001 0.00000 0.00001 3.13654 D94 -0.00381 0.00000 0.00001 0.00000 0.00001 -0.00380 D95 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D96 3.14092 -0.00000 -0.00000 -0.00001 -0.00001 3.14092 D97 3.13939 -0.00000 0.00000 -0.00000 -0.00000 3.13939 D98 -0.00192 -0.00000 0.00000 -0.00000 -0.00000 -0.00192 D99 0.00109 0.00000 -0.00000 0.00000 0.00000 0.00109 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00001 -3.14078 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00011 D103 0.00035 -0.00000 -0.00000 0.00000 0.00000 0.00035 D104 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14051 D105 -3.14054 0.00000 -0.00000 0.00000 0.00000 -3.14053 D106 -0.00037 0.00000 -0.00000 -0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000018 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.000939 0.000006 NO RMS Displacement 0.000229 0.000004 NO Predicted change in Energy=-9.221562D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233005 5.345086 7.761966 2 9 0 -0.190121 7.365133 1.403394 3 9 0 2.984600 10.101726 4.850507 4 8 0 2.749955 5.900492 5.089225 5 1 0 1.806997 5.708746 5.016029 6 7 0 4.881842 6.221476 1.538890 7 7 0 4.824056 8.230632 2.567501 8 7 0 4.701681 7.230089 3.467617 9 7 0 1.897096 7.717795 8.766770 10 7 0 -0.125659 9.166742 15.929143 11 6 0 4.933035 7.573478 1.431292 12 6 0 4.726661 6.044319 2.835515 13 6 0 4.432462 7.515272 4.852223 14 6 0 2.935756 7.293606 5.171672 15 6 0 2.054513 8.057876 4.143201 16 6 0 1.276272 7.346605 3.231079 17 6 0 0.556504 8.057612 2.288462 18 6 0 0.540677 9.449055 2.263638 19 6 0 1.343944 10.158719 3.141176 20 6 0 2.091646 9.443643 4.033377 21 6 0 2.580355 7.822354 6.499253 22 6 0 2.227070 7.106120 7.620336 23 6 0 1.797449 5.503468 9.373298 24 6 0 1.660049 6.849265 9.749323 25 6 0 1.279830 7.324064 11.084862 26 6 0 1.086963 6.437834 12.147538 27 6 0 0.725393 6.907676 13.396328 28 6 0 0.552695 8.279916 13.595508 29 6 0 0.745196 9.175177 12.538844 30 6 0 1.106198 8.695353 11.295024 31 6 0 0.178414 8.769214 14.883801 32 1 0 5.060856 8.086735 0.492741 33 1 0 4.632323 5.108039 3.357157 34 1 0 1.257762 6.267959 3.199518 35 1 0 -0.141962 9.934192 1.572001 36 1 0 2.586754 8.896478 6.618136 37 1 0 1.651581 4.629216 9.985987 38 1 0 1.220867 5.374643 12.012203 39 1 0 0.577710 6.219946 14.215577 40 1 0 0.610843 10.234887 12.697943 41 1 0 1.256663 9.376859 10.471273 42 1 0 4.710108 8.546215 5.035102 43 1 0 5.016957 6.852290 5.486571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.098138 0.000000 3 F 5.627354 5.426820 0.000000 4 O 2.778355 4.937061 4.214548 0.000000 5 H 2.802481 4.447834 4.551089 0.965035 0.000000 6 N 6.819903 5.201069 5.442672 4.153656 4.669910 7 N 6.482468 5.219789 3.478032 4.011302 4.632261 8 N 5.299908 5.311212 3.620366 2.864730 3.618184 9 N 2.598502 7.661602 4.711996 4.189784 4.255872 10 N 9.320468 14.637190 11.544872 11.680812 11.609864 11 C 7.234177 5.127466 4.677549 4.576592 5.108784 12 C 5.565713 5.288692 4.853609 3.001211 3.659466 13 C 4.244281 5.769336 2.964127 2.344039 3.191150 14 C 3.316657 4.896543 2.826848 1.407866 1.951948 15 C 4.526207 3.608990 2.354287 2.456198 2.518234 16 C 5.044835 2.343306 3.623758 2.777714 2.479979 17 C 6.334643 1.349192 4.078986 4.160368 3.810580 18 C 7.066693 2.369982 3.618098 5.045508 4.813432 19 C 6.731508 3.630064 2.369982 4.889199 4.850954 20 C 5.542610 4.055056 1.377730 3.755277 3.872478 21 C 2.802134 5.818279 2.842061 2.389665 2.695436 22 C 1.766730 6.675348 4.149634 2.851924 2.985219 23 C 1.676659 8.422328 6.558121 4.406606 4.362112 24 C 2.557425 8.564098 6.027548 4.878994 4.870980 25 C 3.983282 9.792510 7.034830 6.335257 6.302213 26 C 4.662698 10.859441 8.382827 7.271455 7.204751 27 C 6.038262 12.036523 9.398777 8.609368 8.534442 28 C 6.742913 12.248928 9.257872 9.102002 9.043873 29 C 6.300932 11.320306 8.061262 8.380898 8.350827 30 C 4.997648 10.064505 6.858431 7.001794 6.988327 31 C 8.164957 13.558341 10.503202 10.525022 10.459047 32 H 8.267709 5.377988 5.230789 5.589955 6.058265 33 H 5.021480 5.671651 5.466442 2.677938 3.330942 34 H 4.755915 2.554646 4.517245 2.435706 1.978406 35 H 8.063252 2.575036 4.533438 6.083156 5.789141 36 H 3.747782 6.103243 2.176101 3.367512 3.651903 37 H 2.407653 9.194456 7.622235 5.176953 5.088224 38 H 4.369189 10.885759 8.760476 7.109307 7.028628 39 H 6.719708 12.886157 10.419494 9.386745 9.295383 40 H 7.134805 11.680919 8.199677 9.014176 8.996029 41 H 4.954673 9.400354 5.924880 6.578867 6.596787 42 H 4.880477 6.212608 2.330465 3.293172 4.059513 43 H 3.898650 6.636942 3.885085 2.490603 3.439905 6 7 8 9 10 6 N 0.000000 7 N 2.257895 0.000000 8 N 2.183975 1.351397 0.000000 9 N 7.961779 6.874666 6.015361 0.000000 10 N 15.518668 14.279687 13.503461 7.582254 0.000000 11 C 1.357242 1.317079 2.077994 7.940213 15.437505 12 C 1.317840 2.204832 1.343959 6.781352 14.308656 13 C 3.585251 2.425911 1.439077 4.668273 12.091401 14 C 4.258382 3.350433 2.454858 3.766096 11.340374 15 C 4.260117 3.191088 2.854671 4.638731 12.037074 16 C 4.138787 3.715994 3.435542 5.582748 12.904229 17 C 4.758340 4.280163 4.388358 6.624284 13.702689 18 C 5.457860 4.463655 4.866963 6.864973 13.684653 19 C 5.530455 4.019677 4.467419 6.157223 12.910300 20 C 4.938626 3.329603 3.468745 5.041965 12.103816 21 C 5.697794 4.545279 3.747215 2.370529 9.902157 22 C 6.694356 5.791374 4.835715 1.340649 8.877937 23 C 8.450264 7.932002 6.803885 2.298054 7.752227 24 C 8.842244 7.968544 6.989734 1.332646 6.837370 25 C 10.262347 9.269781 8.351066 2.430965 5.370095 26 C 11.269043 10.438252 9.435829 3.704620 4.818498 27 C 12.583551 11.653872 10.700192 4.843757 3.498974 28 C 12.974618 11.826406 10.995016 5.043818 2.586983 29 C 12.117557 10.814664 10.085847 4.204686 3.500369 30 C 10.749777 9.497794 8.737436 2.823687 4.818168 31 C 14.377060 13.174343 12.375706 6.440296 1.158978 32 H 2.146081 2.093182 3.116527 8.865949 16.320198 33 H 2.146647 3.226594 2.126054 6.599712 14.041592 34 H 3.986703 4.119464 3.585825 5.788356 13.128600 35 H 6.246916 5.343638 5.862287 7.799671 14.377648 36 H 6.182378 4.675095 4.144338 2.545889 9.701808 37 H 9.182774 8.835652 7.652242 3.329578 7.685625 38 H 11.127001 10.504382 9.411094 4.059616 5.615654 39 H 13.387455 12.559936 11.556217 5.802916 3.480609 40 H 12.604498 11.153209 10.533883 4.841934 3.481956 41 H 10.143265 8.746985 8.094935 2.463327 5.634120 42 H 4.202071 2.490308 2.046770 4.746015 11.935235 43 H 4.000046 3.233885 2.078054 4.608940 11.868045 11 12 13 14 15 11 C 0.000000 12 C 2.086327 0.000000 13 C 3.457850 2.513437 0.000000 14 C 4.249458 3.197763 1.546387 0.000000 15 C 3.984342 3.592330 2.540035 1.555137 0.000000 16 C 4.081987 3.709125 3.552196 2.553937 1.394106 17 C 4.485883 4.662920 4.678681 3.815422 2.384132 18 C 4.848030 5.426024 5.058288 4.340395 2.785648 19 C 4.742231 5.335213 4.410719 3.855601 2.433620 20 C 4.282740 4.464704 3.141424 2.575053 1.390608 21 C 5.592966 4.603370 2.497460 1.472534 2.425482 22 C 6.770889 5.501808 3.562810 2.556041 3.609167 23 C 8.785915 7.184387 5.606315 4.706804 5.826234 24 C 8.968086 7.606102 5.666695 4.772814 5.748474 25 C 10.324704 9.031617 6.987234 6.140752 7.023195 26 C 11.442023 10.005800 8.097830 7.267261 8.223752 27 C 12.700772 11.326354 9.333448 8.525233 9.418592 28 C 12.948149 11.755736 9.595952 8.809812 9.573446 29 C 11.978362 10.945727 8.685353 7.912907 8.570268 30 C 10.639384 9.575961 7.346176 6.542753 7.242530 31 C 14.318037 13.163312 10.968220 10.203225 10.926401 32 H 1.077335 3.125978 4.441456 5.199760 4.729143 33 H 3.142892 1.075932 2.840764 3.308701 3.995561 34 H 4.282363 3.495107 3.790243 2.785140 2.174661 35 H 5.598961 6.358543 6.126694 5.422423 3.867315 36 H 5.844545 5.198291 2.903931 2.187066 2.666803 37 H 9.623899 7.911251 6.512923 5.650284 6.786473 38 H 11.426755 9.846352 8.133999 7.308633 8.355591 39 H 13.573461 12.114060 10.208299 9.407728 10.344645 40 H 12.357260 11.479038 9.140919 8.408396 8.944673 41 H 9.924170 9.025049 6.717509 5.936756 6.513123 42 H 3.739433 3.331357 1.083224 2.176237 2.843616 43 H 4.119763 2.786609 1.087924 2.150656 3.469029 16 17 18 19 20 16 C 0.000000 17 C 1.382795 0.000000 18 C 2.428443 1.391755 0.000000 19 C 2.814365 2.400383 1.385256 0.000000 20 C 2.388742 2.706007 2.353192 1.366168 0.000000 21 C 3.550765 4.677829 4.974624 4.273640 2.991314 22 C 4.497492 5.667893 6.085021 5.491917 4.283530 23 C 6.433944 7.632726 8.227661 7.792072 6.642762 24 C 6.548446 7.638217 8.002961 7.397298 6.291988 25 C 7.853816 8.856520 9.103622 8.434544 7.407773 26 C 8.964650 10.005321 10.346853 9.748107 8.711135 27 C 10.189622 11.168507 11.420574 10.775900 9.796051 28 C 10.431492 11.309232 11.392028 10.651246 9.754843 29 C 9.500538 10.312851 10.280890 9.467947 8.615566 30 C 8.177729 9.045829 9.080408 8.287533 7.366312 31 C 11.790464 12.621089 12.643652 11.881853 11.038433 32 H 4.729627 4.849191 5.042223 5.012262 4.815965 33 H 4.036106 5.143382 6.064797 6.030709 5.070481 34 H 1.079267 2.127121 3.392558 3.892152 3.387574 35 H 3.385193 2.126670 1.086147 2.172703 3.359764 36 H 3.948623 4.855068 4.842873 3.902189 2.688029 37 H 7.290669 8.497352 9.170585 8.804629 7.668503 38 H 8.999991 10.108948 10.587634 10.079566 8.998704 39 H 11.064201 12.067872 12.380523 11.778939 10.787095 40 H 9.920005 10.634885 10.464090 9.585147 8.825732 41 H 7.519490 8.317994 8.239121 7.372194 6.492161 42 H 4.060147 5.003518 5.087267 4.185473 2.943667 43 H 4.395943 5.619283 6.096521 5.470318 4.169452 21 22 23 24 25 21 C 0.000000 22 C 1.376455 0.000000 23 C 3.774958 2.413699 0.000000 24 C 3.515227 2.218123 1.404082 0.000000 25 C 4.792438 3.598291 2.551852 1.467537 0.000000 26 C 6.004185 4.716143 3.012348 2.499827 1.397097 27 C 7.200497 5.971305 4.393845 3.765320 2.413225 28 C 7.394430 6.315378 5.204338 4.250427 2.783113 29 C 6.455587 5.537930 4.960783 3.745430 2.413818 30 C 5.092610 4.157565 3.789326 2.470624 1.398124 31 C 8.773055 7.727922 6.606967 5.678407 4.211118 32 H 6.503920 7.732695 9.807517 9.938870 11.272571 33 H 4.631506 5.286990 6.662344 7.261272 8.710189 34 H 3.879903 4.602793 6.244299 6.587845 7.955784 35 H 6.012377 7.084678 9.178936 8.923711 9.966383 36 H 1.080702 2.083065 4.441446 3.854114 4.912452 37 H 4.818305 3.473117 1.077489 2.232645 2.933927 38 H 6.183212 4.826898 2.704230 2.736424 2.159555 39 H 8.131417 6.855865 5.044677 4.638418 3.393144 40 H 6.937078 6.179277 5.903188 4.610600 3.394476 41 H 4.466048 3.771709 4.062162 2.659448 2.142661 42 H 2.683945 3.863003 6.046639 5.865695 7.061166 43 H 2.811330 3.521484 5.224098 5.425854 6.747558 26 27 28 29 30 26 C 0.000000 27 C 1.382375 0.000000 28 C 2.403190 1.397332 0.000000 29 C 2.786211 2.424300 1.398244 0.000000 30 C 2.413202 2.785010 2.402328 1.381175 0.000000 31 C 3.707819 2.444807 1.428005 2.446399 3.707500 32 H 12.423566 13.663417 13.857970 12.842050 11.519508 33 H 9.571245 10.921893 11.468565 10.768229 9.397452 34 H 8.951262 10.230717 10.612337 9.794777 8.452953 35 H 11.206103 12.236290 12.156640 11.028817 9.880779 36 H 6.234468 7.305059 7.293920 6.206754 4.909764 37 H 2.874404 4.204715 5.250123 5.291916 4.306332 38 H 1.080102 2.124026 3.375487 3.866222 3.399207 39 H 2.140934 1.079793 2.151415 3.401893 3.864786 40 H 3.866167 3.401646 2.151957 1.079976 2.140964 41 H 3.387703 3.864590 3.385218 2.139422 1.079655 42 H 8.255859 9.406001 9.520270 8.510128 7.224751 43 H 7.745005 8.999157 9.366034 8.566113 7.240790 31 32 33 34 35 31 C 0.000000 32 H 15.212055 0.000000 33 H 12.888174 4.154654 0.000000 34 H 11.997655 5.009802 3.571823 0.000000 35 H 13.366519 5.625586 7.019425 4.248447 0.000000 36 H 8.610315 6.655624 5.400982 4.512458 5.829770 37 H 6.580150 10.662989 7.283920 6.992620 10.107162 38 H 4.566825 12.441823 9.306929 8.857922 11.473648 39 H 2.665469 14.556776 11.643947 11.037134 13.197483 40 H 2.667052 13.167542 11.388905 10.313831 11.155435 41 H 4.582822 10.756738 8.957039 7.908456 9.025730 42 H 10.843563 4.578995 3.826566 4.525319 6.120631 43 H 10.742160 5.144329 2.779346 4.438874 7.171919 36 37 38 39 40 36 H 0.000000 37 H 5.516022 0.000000 38 H 6.585205 2.201528 0.000000 39 H 8.301879 4.644680 2.446026 0.000000 40 H 6.531434 6.313588 4.946144 4.292326 0.000000 41 H 4.104458 4.788693 4.288762 4.944380 2.472116 42 H 2.671575 7.014894 8.421022 10.332926 8.852950 43 H 3.371206 6.042562 7.692698 9.813374 9.102730 41 42 43 41 H 0.000000 42 H 6.493705 0.000000 43 H 6.735021 1.779709 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): 0.3356685 0.0584101 0.0556059 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 2821.9683974477 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 = 2821.9332076074 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= 0.000005 -0.000046 0.000033 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1621. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2905 546. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 113. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2657 585. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675843 A.U. after 7 cycles NFock= 7 Conv=0.32D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 0.000002335 0.000007642 -0.000006685 2 9 -0.000003303 0.000002598 -0.000000575 3 9 -0.000005110 -0.000005928 -0.000005460 4 8 0.000004369 0.000009873 0.000004197 5 1 -0.000007582 -0.000000240 -0.000003541 6 7 0.000000856 0.000000257 -0.000004041 7 7 0.000001019 0.000005607 0.000002374 8 7 0.000006775 0.000003182 -0.000002566 9 7 -0.000001750 0.000007624 0.000009241 10 7 0.000005060 -0.000002375 -0.000002842 11 6 -0.000008170 -0.000009413 0.000003370 12 6 -0.000006174 -0.000000092 0.000000717 13 6 0.000001238 0.000006381 -0.000004245 14 6 -0.000010036 -0.000019361 0.000005088 15 6 -0.000003899 0.000010851 -0.000002182 16 6 -0.000001450 -0.000005872 0.000002781 17 6 0.000003873 0.000006261 0.000006396 18 6 -0.000002353 -0.000001758 -0.000003665 19 6 -0.000006814 0.000002873 -0.000006149 20 6 0.000015692 0.000000716 0.000017240 21 6 0.000005606 0.000006297 -0.000007321 22 6 -0.000000477 -0.000018448 -0.000004827 23 6 -0.000003803 -0.000005703 0.000005336 24 6 0.000002275 0.000003088 -0.000005157 25 6 0.000001895 0.000000819 -0.000001941 26 6 -0.000001231 0.000001091 0.000005706 27 6 0.000002966 -0.000001504 -0.000005210 28 6 0.000003497 -0.000001081 -0.000002226 29 6 0.000002942 -0.000004119 0.000001313 30 6 0.000001487 0.000001323 0.000001147 31 6 0.000000374 0.000002654 0.000007130 32 1 -0.000001223 -0.000000315 -0.000000507 33 1 -0.000001096 -0.000002306 -0.000002913 34 1 -0.000004385 0.000000745 -0.000005887 35 1 0.000000008 0.000005437 0.000001673 36 1 0.000002520 0.000001097 0.000002680 37 1 -0.000001098 -0.000000146 -0.000000572 38 1 0.000000294 -0.000001746 -0.000001118 39 1 0.000001103 -0.000001482 0.000001443 40 1 0.000003109 0.000000939 0.000001617 41 1 0.000002288 -0.000000194 0.000000631 42 1 -0.000000377 -0.000000559 0.000001151 43 1 -0.000001252 -0.000004711 -0.000001601 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019361 RMS 0.000005135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010260 RMS 0.000002423 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 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -1.14D-08 DEPred=-9.22D-09 R= 1.24D+00 Trust test= 1.24D+00 RLast= 8.55D-04 DXMaxT set to 1.56D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 ITU= 1 0 Eigenvalues --- 0.00086 0.00371 0.00552 0.00624 0.01161 Eigenvalues --- 0.01233 0.01484 0.01571 0.01632 0.01839 Eigenvalues --- 0.01860 0.01901 0.01981 0.02074 0.02118 Eigenvalues --- 0.02125 0.02182 0.02187 0.02223 0.02225 Eigenvalues --- 0.02228 0.02234 0.02253 0.02258 0.02262 Eigenvalues --- 0.02304 0.02345 0.02361 0.02481 0.02507 Eigenvalues --- 0.02572 0.02601 0.03574 0.04590 0.05382 Eigenvalues --- 0.05541 0.06049 0.06436 0.06798 0.07533 Eigenvalues --- 0.07953 0.08375 0.09279 0.11983 0.12777 Eigenvalues --- 0.15759 0.15888 0.15961 0.15972 0.16001 Eigenvalues --- 0.16005 0.16008 0.16030 0.16080 0.16101 Eigenvalues --- 0.16214 0.16893 0.19863 0.22047 0.22273 Eigenvalues --- 0.22985 0.23029 0.23565 0.23755 0.23886 Eigenvalues --- 0.23996 0.24332 0.24416 0.24988 0.25014 Eigenvalues --- 0.25081 0.25282 0.25725 0.25888 0.26562 Eigenvalues --- 0.28227 0.28555 0.32871 0.34147 0.34895 Eigenvalues --- 0.35363 0.35500 0.35574 0.35778 0.35814 Eigenvalues --- 0.35879 0.35947 0.36009 0.36112 0.36205 Eigenvalues --- 0.36331 0.36487 0.37160 0.38761 0.40687 Eigenvalues --- 0.41360 0.41913 0.42232 0.42601 0.42961 Eigenvalues --- 0.44145 0.45489 0.45886 0.46239 0.46692 Eigenvalues --- 0.47119 0.47310 0.47452 0.48480 0.49822 Eigenvalues --- 0.50246 0.52081 0.52465 0.52669 0.54116 Eigenvalues --- 0.54368 0.54924 0.55782 0.56457 0.57710 Eigenvalues --- 0.61396 0.71466 1.29116 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-3.90406144D-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. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.87843 -0.92383 0.04540 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00024418 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33864 -0.00001 -0.00004 -0.00001 -0.00004 3.33859 R2 3.16843 0.00001 -0.00001 0.00001 0.00000 3.16843 R3 2.54960 0.00000 0.00001 0.00000 0.00001 2.54961 R4 2.60353 -0.00001 -0.00002 -0.00001 -0.00003 2.60350 R5 1.82365 0.00001 -0.00000 0.00001 0.00001 1.82366 R6 2.66048 -0.00001 -0.00001 -0.00001 -0.00002 2.66046 R7 2.56482 -0.00000 -0.00000 -0.00001 -0.00001 2.56481 R8 2.49036 -0.00000 0.00001 -0.00000 0.00001 2.49037 R9 2.55377 -0.00000 0.00000 -0.00000 0.00000 2.55377 R10 2.48892 0.00000 0.00000 0.00000 0.00001 2.48892 R11 2.53971 0.00000 -0.00001 0.00000 -0.00001 2.53971 R12 2.71946 -0.00000 0.00001 -0.00000 0.00000 2.71947 R13 2.53346 0.00001 0.00001 0.00001 0.00001 2.53347 R14 2.51834 -0.00000 0.00001 -0.00000 0.00000 2.51834 R15 2.19015 -0.00000 -0.00000 -0.00000 -0.00000 2.19015 R16 2.03587 -0.00000 0.00000 -0.00000 0.00000 2.03587 R17 2.03322 0.00000 0.00000 -0.00000 0.00000 2.03322 R18 2.92225 0.00001 -0.00000 0.00001 0.00001 2.92226 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05588 0.00000 0.00000 0.00000 0.00000 2.05588 R21 2.93878 0.00000 0.00001 0.00000 0.00001 2.93879 R22 2.78269 -0.00001 -0.00003 0.00000 -0.00003 2.78266 R23 2.63448 0.00001 0.00001 0.00000 0.00001 2.63449 R24 2.62787 -0.00000 0.00001 -0.00000 0.00000 2.62787 R25 2.61310 0.00000 0.00000 -0.00000 -0.00000 2.61310 R26 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R27 2.63004 -0.00000 -0.00001 0.00000 -0.00001 2.63003 R28 2.61775 -0.00000 0.00000 -0.00000 -0.00000 2.61775 R29 2.05252 0.00000 0.00000 -0.00000 0.00000 2.05252 R30 2.58168 0.00001 0.00001 0.00001 0.00002 2.58170 R31 2.60112 0.00000 0.00000 0.00000 0.00001 2.60113 R32 2.04223 0.00000 0.00000 0.00000 0.00001 2.04224 R33 2.65333 0.00000 0.00001 -0.00000 0.00000 2.65333 R34 2.03616 -0.00000 0.00000 -0.00000 0.00000 2.03616 R35 2.77324 0.00000 -0.00001 0.00000 -0.00001 2.77324 R36 2.64013 0.00000 0.00000 0.00000 0.00000 2.64013 R37 2.64207 0.00000 -0.00001 0.00000 -0.00000 2.64207 R38 2.61231 -0.00000 0.00000 -0.00000 -0.00000 2.61231 R39 2.04110 0.00000 0.00000 0.00000 0.00000 2.04110 R40 2.64058 0.00000 -0.00000 0.00000 -0.00000 2.64057 R41 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R42 2.64230 -0.00000 -0.00000 -0.00000 -0.00000 2.64230 R43 2.69854 0.00000 0.00001 0.00000 0.00001 2.69855 R44 2.61004 -0.00000 0.00000 -0.00000 0.00000 2.61005 R45 2.04086 0.00000 0.00000 0.00000 0.00000 2.04086 R46 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 A1 1.55281 -0.00000 0.00000 0.00000 0.00000 1.55281 A2 1.90711 -0.00000 -0.00000 0.00001 0.00000 1.90711 A3 1.78887 -0.00000 0.00000 -0.00001 -0.00001 1.78887 A4 1.78511 -0.00001 -0.00000 -0.00000 -0.00000 1.78511 A5 1.91589 0.00000 0.00001 -0.00000 0.00000 1.91589 A6 2.10723 0.00000 0.00001 0.00000 0.00001 2.10724 A7 2.25344 -0.00000 -0.00002 -0.00000 -0.00003 2.25341 A8 1.95726 -0.00000 -0.00001 -0.00000 -0.00002 1.95724 A9 2.01032 0.00001 -0.00000 0.00001 0.00000 2.01033 A10 2.15090 -0.00000 -0.00000 -0.00000 -0.00001 2.15090 A11 2.12193 -0.00000 0.00001 -0.00001 0.00000 2.12193 A12 1.92446 0.00000 -0.00000 0.00001 0.00000 1.92446 A13 2.21972 -0.00000 -0.00000 -0.00001 -0.00001 2.21971 A14 2.13900 0.00000 0.00000 0.00000 0.00001 2.13901 A15 1.92988 0.00000 -0.00000 0.00001 0.00000 1.92989 A16 1.87873 0.00000 0.00001 0.00001 0.00002 1.87875 A17 1.91743 -0.00000 -0.00001 -0.00001 -0.00002 1.91741 A18 1.92797 -0.00000 0.00002 -0.00000 0.00001 1.92799 A19 1.88829 -0.00000 0.00000 -0.00001 -0.00001 1.88828 A20 1.92180 0.00000 -0.00001 0.00000 -0.00000 1.92180 A21 1.83121 0.00000 0.00001 0.00002 0.00003 1.83124 A22 1.95281 -0.00000 0.00002 -0.00002 0.00001 1.95281 A23 1.95655 0.00000 -0.00002 0.00003 0.00001 1.95656 A24 1.91920 0.00000 0.00001 0.00000 0.00001 1.91921 A25 1.94805 -0.00001 -0.00001 -0.00001 -0.00002 1.94803 A26 1.85772 -0.00000 -0.00002 -0.00002 -0.00004 1.85768 A27 2.09242 0.00000 0.00001 -0.00000 0.00001 2.09243 A28 2.12567 -0.00001 -0.00000 -0.00000 -0.00001 2.12566 A29 2.06197 0.00000 -0.00001 0.00001 0.00000 2.06197 A30 2.06489 -0.00000 0.00000 -0.00001 -0.00001 2.06489 A31 2.13959 0.00001 0.00003 0.00002 0.00004 2.13963 A32 2.07719 -0.00000 -0.00003 -0.00001 -0.00004 2.07715 A33 2.06158 -0.00000 -0.00000 -0.00000 -0.00001 2.06158 A34 2.08880 -0.00000 0.00000 -0.00001 -0.00000 2.08880 A35 2.13193 0.00000 0.00000 0.00001 0.00001 2.13193 A36 2.08781 -0.00000 -0.00000 -0.00000 -0.00000 2.08781 A37 2.05450 0.00000 0.00000 0.00001 0.00001 2.05452 A38 2.14006 -0.00000 -0.00000 -0.00001 -0.00001 2.14005 A39 2.05209 0.00000 -0.00000 0.00001 0.00001 2.05209 A40 2.03360 0.00000 -0.00000 0.00000 0.00000 2.03361 A41 2.08523 0.00000 0.00000 0.00001 0.00001 2.08524 A42 2.16344 -0.00000 -0.00000 -0.00001 -0.00001 2.16343 A43 2.22610 -0.00000 -0.00002 0.00001 -0.00001 2.22609 A44 2.04276 0.00000 0.00002 -0.00000 0.00002 2.04278 A45 2.01430 -0.00000 -0.00000 -0.00001 -0.00001 2.01428 A46 1.96823 0.00000 0.00001 0.00000 0.00002 1.96825 A47 2.19333 0.00000 -0.00000 0.00001 0.00001 2.19334 A48 2.12028 -0.00000 -0.00000 -0.00002 -0.00002 2.12025 A49 1.95340 -0.00000 -0.00000 -0.00001 -0.00001 1.95339 A50 2.10017 0.00000 -0.00000 0.00000 0.00000 2.10017 A51 2.22960 0.00000 0.00000 0.00000 0.00001 2.22960 A52 1.99305 0.00000 -0.00000 0.00001 0.00000 1.99305 A53 2.10158 -0.00000 0.00000 -0.00000 -0.00000 2.10157 A54 2.18852 -0.00000 0.00000 -0.00000 0.00000 2.18852 A55 2.12087 -0.00000 -0.00001 -0.00000 -0.00001 2.12086 A56 2.07864 0.00000 0.00001 0.00000 0.00001 2.07865 A57 2.08367 -0.00000 0.00000 -0.00000 0.00000 2.08367 A58 2.10324 0.00000 -0.00000 0.00000 0.00000 2.10324 A59 2.10829 -0.00000 -0.00000 -0.00000 -0.00001 2.10828 A60 2.07165 0.00000 0.00000 0.00000 0.00001 2.07166 A61 2.08848 0.00000 -0.00000 0.00000 -0.00000 2.08848 A62 2.09982 0.00000 0.00000 0.00000 0.00000 2.09982 A63 2.09488 -0.00000 0.00000 -0.00000 0.00000 2.09488 A64 2.09907 -0.00000 0.00000 -0.00000 0.00000 2.09907 A65 2.09149 0.00000 0.00000 0.00000 0.00000 2.09149 A66 2.09263 -0.00000 -0.00000 -0.00000 -0.00001 2.09262 A67 2.08760 0.00000 -0.00000 0.00000 0.00000 2.08760 A68 2.09417 -0.00000 0.00000 -0.00000 -0.00000 2.09417 A69 2.10141 -0.00000 -0.00000 0.00000 0.00000 2.10141 A70 2.10431 -0.00000 -0.00000 -0.00000 -0.00000 2.10431 A71 2.07958 0.00000 0.00001 -0.00000 0.00001 2.07958 A72 2.09929 0.00000 -0.00000 0.00000 -0.00000 2.09929 A73 3.14200 -0.00000 0.00001 -0.00000 0.00001 3.14201 A74 3.14125 0.00000 0.00003 -0.00000 0.00002 3.14127 D1 -0.00598 0.00000 -0.00012 0.00013 0.00001 -0.00597 D2 3.08038 0.00000 -0.00003 0.00009 0.00005 3.08044 D3 0.00234 -0.00000 0.00012 -0.00013 -0.00001 0.00233 D4 3.13792 -0.00000 0.00004 -0.00005 -0.00001 3.13791 D5 -2.84972 -0.00000 0.00013 0.00012 0.00025 -2.84947 D6 -0.76935 0.00000 0.00016 0.00013 0.00029 -0.76906 D7 1.31620 0.00000 0.00014 0.00010 0.00025 1.31645 D8 0.00310 0.00000 -0.00008 0.00010 0.00002 0.00313 D9 3.13667 -0.00000 -0.00001 -0.00000 -0.00001 3.13667 D10 -0.01120 -0.00000 0.00004 -0.00006 -0.00002 -0.01122 D11 3.13334 -0.00000 0.00002 -0.00002 0.00000 3.13334 D12 -0.01274 0.00000 -0.00005 0.00005 0.00000 -0.01274 D13 -3.04165 0.00000 0.00002 0.00008 0.00011 -3.04154 D14 0.00596 -0.00000 0.00008 -0.00010 -0.00002 0.00594 D15 -3.12776 0.00000 0.00001 0.00001 0.00001 -3.12774 D16 0.01585 0.00000 0.00000 0.00001 0.00001 0.01586 D17 -3.12853 -0.00000 0.00002 -0.00003 -0.00001 -3.12854 D18 3.03255 -0.00000 -0.00007 -0.00003 -0.00010 3.03245 D19 -0.11183 -0.00000 -0.00005 -0.00007 -0.00012 -0.11195 D20 1.76053 -0.00000 -0.00009 -0.00005 -0.00015 1.76039 D21 -0.34692 -0.00000 -0.00011 -0.00006 -0.00018 -0.34710 D22 -2.43961 -0.00000 -0.00010 -0.00007 -0.00017 -2.43978 D23 -1.24425 0.00000 -0.00001 -0.00001 -0.00002 -1.24427 D24 2.93148 0.00000 -0.00003 -0.00002 -0.00005 2.93142 D25 0.83879 -0.00000 -0.00002 -0.00003 -0.00005 0.83874 D26 0.00808 -0.00000 0.00008 -0.00010 -0.00001 0.00807 D27 -3.08090 -0.00000 0.00000 -0.00006 -0.00005 -3.08096 D28 -0.00637 0.00000 0.00001 -0.00000 0.00001 -0.00636 D29 -3.13883 0.00000 -0.00003 0.00004 0.00001 -3.13881 D30 1.21133 -0.00000 0.00006 -0.00002 0.00004 1.21137 D31 -0.89144 -0.00000 0.00002 -0.00001 0.00001 -0.89143 D32 -2.94903 0.00000 0.00004 0.00003 0.00007 -2.94896 D33 -2.99398 0.00000 0.00007 0.00000 0.00007 -2.99390 D34 1.18644 -0.00000 0.00003 0.00001 0.00004 1.18648 D35 -0.87115 0.00000 0.00005 0.00004 0.00010 -0.87105 D36 -0.88922 0.00000 0.00008 -0.00000 0.00007 -0.88915 D37 -2.99199 -0.00000 0.00004 0.00000 0.00004 -2.99195 D38 1.23361 0.00000 0.00006 0.00004 0.00010 1.23371 D39 -0.06907 -0.00000 -0.00002 0.00003 0.00001 -0.06906 D40 -3.12417 -0.00000 -0.00006 0.00002 -0.00004 -3.12421 D41 1.95860 0.00000 0.00002 0.00004 0.00006 1.95865 D42 -1.09650 0.00000 -0.00003 0.00003 0.00000 -1.09650 D43 -2.21186 -0.00000 0.00000 0.00002 0.00002 -2.21184 D44 1.01623 -0.00000 -0.00004 0.00001 -0.00004 1.01619 D45 0.10748 -0.00000 -0.00021 0.00000 -0.00021 0.10727 D46 -3.02541 -0.00000 -0.00018 0.00001 -0.00018 -3.02558 D47 -1.94112 -0.00000 -0.00021 -0.00003 -0.00024 -1.94136 D48 1.20918 -0.00000 -0.00018 -0.00003 -0.00021 1.20897 D49 2.24791 -0.00000 -0.00020 -0.00002 -0.00022 2.24769 D50 -0.88497 -0.00000 -0.00018 -0.00001 -0.00019 -0.88516 D51 -3.08667 -0.00000 -0.00007 0.00000 -0.00007 -3.08674 D52 -0.00494 -0.00000 -0.00006 -0.00002 -0.00008 -0.00502 D53 -0.02844 -0.00000 -0.00003 0.00001 -0.00002 -0.02846 D54 3.05329 -0.00000 -0.00002 -0.00001 -0.00003 3.05326 D55 0.03876 0.00000 0.00010 0.00002 0.00012 0.03888 D56 3.13416 0.00000 0.00012 0.00001 0.00013 3.13429 D57 -3.01779 0.00000 0.00005 0.00001 0.00006 -3.01773 D58 0.07761 -0.00000 0.00008 -0.00000 0.00007 0.07768 D59 3.13593 0.00000 -0.00004 0.00002 -0.00002 3.13591 D60 -0.05086 0.00000 -0.00003 -0.00001 -0.00004 -0.05090 D61 0.05201 0.00000 -0.00006 0.00004 -0.00002 0.05199 D62 -3.13478 0.00000 -0.00005 0.00001 -0.00003 -3.13481 D63 -3.10159 -0.00000 0.00006 -0.00003 0.00003 -3.10156 D64 0.08201 0.00000 0.00007 -0.00000 0.00006 0.08207 D65 0.08588 -0.00000 0.00005 -0.00000 0.00005 0.08593 D66 -3.01370 0.00000 0.00006 0.00002 0.00008 -3.01362 D67 -0.03783 0.00000 -0.00001 0.00001 0.00000 -0.03783 D68 3.05961 -0.00000 -0.00001 -0.00001 -0.00003 3.05958 D69 3.05054 -0.00000 -0.00003 -0.00002 -0.00005 3.05049 D70 -0.04357 -0.00000 -0.00006 -0.00001 -0.00006 -0.04363 D71 0.08506 0.00000 -0.00008 0.00009 0.00001 0.08508 D72 -3.11625 0.00000 0.00002 0.00004 0.00006 -3.11619 D73 -3.06511 0.00000 -0.00010 0.00009 -0.00002 -3.06513 D74 0.01676 0.00000 -0.00001 0.00004 0.00003 0.01679 D75 0.00173 0.00000 -0.00011 0.00011 0.00000 0.00173 D76 3.13366 0.00000 -0.00006 0.00006 -0.00000 3.13366 D77 -3.13331 0.00000 -0.00001 0.00002 0.00000 -3.13330 D78 -0.00138 -0.00000 0.00003 -0.00003 -0.00000 -0.00138 D79 -3.08864 -0.00000 0.00004 0.00000 0.00005 -3.08859 D80 0.05399 -0.00000 0.00004 0.00001 0.00005 0.05404 D81 0.06318 -0.00000 -0.00000 0.00005 0.00005 0.06323 D82 -3.07738 0.00000 -0.00000 0.00006 0.00006 -3.07733 D83 -3.13851 0.00000 0.00000 0.00001 0.00001 -3.13850 D84 0.00760 0.00000 0.00000 0.00001 0.00001 0.00762 D85 0.00205 -0.00000 0.00000 -0.00000 0.00000 0.00205 D86 -3.13503 -0.00000 0.00000 0.00000 0.00000 -3.13502 D87 3.13868 -0.00000 -0.00000 -0.00001 -0.00001 3.13867 D88 -0.00150 -0.00000 -0.00000 -0.00001 -0.00001 -0.00151 D89 -0.00191 0.00000 -0.00000 0.00000 -0.00000 -0.00191 D90 3.14110 0.00000 -0.00000 0.00000 -0.00000 3.14110 D91 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D92 -3.14097 0.00000 -0.00000 0.00000 0.00000 -3.14097 D93 3.13654 0.00000 -0.00000 0.00000 0.00000 3.13654 D94 -0.00380 0.00000 -0.00000 -0.00000 -0.00000 -0.00380 D95 -0.00095 -0.00000 -0.00000 -0.00000 -0.00001 -0.00095 D96 3.14092 -0.00000 -0.00000 -0.00000 -0.00001 3.14091 D97 3.13939 -0.00000 -0.00000 -0.00000 -0.00000 3.13939 D98 -0.00192 -0.00000 -0.00000 -0.00000 -0.00001 -0.00193 D99 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D100 -3.14121 -0.00000 0.00000 -0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00001 -3.14077 D102 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D103 0.00035 -0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 -0.00000 0.00000 -0.00000 3.14051 D105 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D106 -0.00037 0.00000 -0.00000 0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001111 0.000006 NO RMS Displacement 0.000244 0.000004 NO Predicted change in Energy=-4.285816D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232896 5.345057 7.761914 2 9 0 -0.190330 7.365066 1.403771 3 9 0 2.984789 10.101638 4.850507 4 8 0 2.750217 5.900420 5.089266 5 1 0 1.807271 5.708668 5.015902 6 7 0 4.881783 6.221574 1.538747 7 7 0 4.823939 8.230716 2.567388 8 7 0 4.701822 7.230150 3.467515 9 7 0 1.897303 7.717792 8.766756 10 7 0 -0.125828 9.166846 15.929004 11 6 0 4.932795 7.573579 1.431154 12 6 0 4.726823 6.044392 2.835402 13 6 0 4.432680 7.515265 4.852152 14 6 0 2.935998 7.293528 5.171695 15 6 0 2.054636 8.057793 4.143313 16 6 0 1.276299 7.346523 3.231264 17 6 0 0.556365 8.057544 2.288786 18 6 0 0.540428 9.448984 2.264055 19 6 0 1.343792 10.158647 3.141505 20 6 0 2.091707 9.443566 4.033537 21 6 0 2.580676 7.822290 6.499277 22 6 0 2.227251 7.106072 7.620332 23 6 0 1.797245 5.503460 9.373220 24 6 0 1.660039 6.849274 9.749268 25 6 0 1.279793 7.324102 11.084786 26 6 0 1.086755 6.437869 12.147430 27 6 0 0.725151 6.907722 13.396204 28 6 0 0.552589 8.279975 13.595400 29 6 0 0.745264 9.175238 12.538772 30 6 0 1.106300 8.695404 11.294963 31 6 0 0.178262 8.769293 14.883678 32 1 0 5.060415 8.086855 0.492585 33 1 0 4.632681 5.108092 3.357045 34 1 0 1.257811 6.267877 3.199614 35 1 0 -0.142383 9.934127 1.572589 36 1 0 2.587225 8.896410 6.618207 37 1 0 1.651184 4.629213 9.985871 38 1 0 1.220555 5.374666 12.012074 39 1 0 0.577338 6.219991 14.215430 40 1 0 0.611014 10.234960 12.697887 41 1 0 1.256896 9.376915 10.471240 42 1 0 4.710322 8.546201 5.035081 43 1 0 5.017233 6.852249 5.486415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097778 0.000000 3 F 5.627317 5.426803 0.000000 4 O 2.778327 4.937092 4.214530 0.000000 5 H 2.802491 4.447646 4.551054 0.965038 0.000000 6 N 6.820021 5.201165 5.442540 4.153660 4.669722 7 N 6.482563 5.219793 3.477852 4.011293 4.632087 8 N 5.300098 5.311345 3.620264 2.864790 3.618126 9 N 2.598500 7.661342 4.711937 4.189778 4.256007 10 N 9.320462 14.636699 11.544820 11.680801 11.609982 11 C 7.234244 5.127439 4.677369 4.576558 5.108543 12 C 5.565902 5.288869 4.853512 3.001267 3.659382 13 C 4.244474 5.769412 2.964071 2.344062 3.191141 14 C 3.316644 4.896560 2.826840 1.407856 1.951942 15 C 4.526034 3.608994 2.354275 2.456199 2.518132 16 C 5.044575 2.343304 3.623747 2.777736 2.479805 17 C 6.334310 1.349196 4.078968 4.160392 3.810400 18 C 7.066338 2.369981 3.618092 5.045522 4.813265 19 C 6.731222 3.630061 2.369981 4.889203 4.850824 20 C 5.542428 4.055061 1.377713 3.755274 3.872391 21 C 2.802122 5.818222 2.842038 2.389657 2.695544 22 C 1.766707 6.675133 4.149603 2.851909 2.985327 23 C 1.676660 8.421885 6.558081 4.406585 4.362159 24 C 2.557423 8.563716 6.027495 4.878979 4.871080 25 C 3.983278 9.792088 7.034767 6.335241 6.302318 26 C 4.662685 10.858953 8.382769 7.271426 7.204830 27 C 6.038248 12.036018 9.398723 8.609342 8.534529 28 C 6.742903 12.248461 9.257819 9.101987 9.043984 29 C 6.300930 11.319908 8.061210 8.380896 8.350961 30 C 4.997648 10.064131 6.858369 7.001791 6.988460 31 C 8.164951 13.557861 10.503154 10.525012 10.459163 32 H 8.267737 5.377877 5.230589 5.589901 6.057980 33 H 5.021752 5.671917 5.466396 2.678067 3.330982 34 H 4.755730 2.554602 4.517258 2.435792 1.978262 35 H 8.062832 2.575048 4.533432 6.083168 5.788960 36 H 3.747763 6.103292 2.176096 3.367519 3.652043 37 H 2.407655 9.193938 7.622198 5.176928 5.088239 38 H 4.369161 10.885237 8.760412 7.109259 7.028671 39 H 6.719692 12.885617 10.419443 9.386714 9.295456 40 H 7.134809 11.680561 8.199632 9.014186 8.996180 41 H 4.954686 9.400053 5.924819 6.578881 6.596944 42 H 4.880633 6.212720 2.330433 3.293191 4.059516 43 H 3.898981 6.636993 3.885066 2.490597 3.439916 6 7 8 9 10 6 N 0.000000 7 N 2.257898 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961777 6.874623 6.015403 0.000000 10 N 15.518708 14.279682 13.503544 7.582257 0.000000 11 C 1.357239 1.317082 2.077993 7.940155 15.437481 12 C 1.317846 2.204830 1.343955 6.781402 14.308751 13 C 3.585245 2.425923 1.439079 4.668327 12.091499 14 C 4.258341 3.350381 2.454869 3.766079 11.340362 15 C 4.260073 3.190999 2.854696 4.638596 12.036899 16 C 4.138797 3.715949 3.435632 5.582576 12.903958 17 C 4.758423 4.280163 4.388485 6.624020 13.702244 18 C 5.457986 4.463704 4.867109 6.864638 13.684091 19 C 5.530530 4.019695 4.467521 6.156915 12.909826 20 C 4.938596 3.329517 3.468759 5.041770 12.103561 21 C 5.697740 4.545194 3.747195 2.370523 9.902159 22 C 6.694367 5.791360 4.835782 1.340655 8.877939 23 C 8.450386 7.932096 6.804071 2.298059 7.752220 24 C 8.842302 7.968566 6.989845 1.332647 6.837367 25 C 10.262395 9.269788 8.351163 2.430961 5.370096 26 C 11.269125 10.438297 9.435960 3.704612 4.818503 27 C 12.583627 11.653910 10.700315 4.843753 3.498983 28 C 12.974661 11.826407 10.995105 5.043819 2.586986 29 C 12.117569 10.814630 10.085903 4.204694 3.500363 30 C 10.749784 9.497754 8.737488 2.823693 4.818167 31 C 14.377105 13.174345 12.375796 6.440302 1.158977 32 H 2.146076 2.093186 3.116527 8.865855 16.320127 33 H 2.146649 3.226596 2.126056 6.599834 14.041761 34 H 3.986702 4.119431 3.585938 5.788287 13.128436 35 H 6.247114 5.343742 5.862470 7.799262 14.376914 36 H 6.182286 4.674951 4.144250 2.545858 9.701790 37 H 9.182934 8.835784 7.652466 3.329585 7.685617 38 H 11.127103 10.504451 9.411245 4.059596 5.615667 39 H 13.387552 12.559997 11.556361 5.802910 3.480623 40 H 12.604489 11.153149 10.533915 4.841949 3.481942 41 H 10.143245 8.746910 8.094954 2.463347 5.634114 42 H 4.202100 2.490371 2.046785 4.746023 11.935288 43 H 4.000023 3.233922 2.078040 4.609096 11.868281 11 12 13 14 15 11 C 0.000000 12 C 2.086325 0.000000 13 C 3.457852 2.513418 0.000000 14 C 4.249384 3.197758 1.546393 0.000000 15 C 3.984227 3.592353 2.540055 1.555143 0.000000 16 C 4.081901 3.709228 3.552252 2.553955 1.394112 17 C 4.485855 4.663078 4.678754 3.815435 2.384133 18 C 4.848067 5.426195 5.058374 4.340406 2.785652 19 C 4.742237 5.335325 4.410784 3.855607 2.433621 20 C 4.282642 4.464723 3.141438 2.575053 1.390609 21 C 5.592869 4.603352 2.497439 1.472521 2.425437 22 C 6.770853 5.501871 3.562888 2.556029 3.609048 23 C 8.785981 7.184574 5.606507 4.706794 5.826044 24 C 8.968086 7.606218 5.666818 4.772799 5.748300 25 C 10.324691 9.031722 6.987342 6.140732 7.023014 26 C 11.442046 10.005938 8.097967 7.267237 8.223553 27 C 12.700789 11.326485 9.333579 8.525212 9.418396 28 C 12.948130 11.755834 9.596055 8.809797 9.573268 29 C 11.978310 10.945795 8.685429 7.912900 8.570115 30 C 10.639327 9.576024 7.346247 6.542742 7.242374 31 C 14.318020 13.163413 10.968325 10.203215 10.926227 32 H 1.077336 3.125977 4.441463 5.199672 4.728992 33 H 3.142889 1.075933 2.840745 3.308749 3.995656 34 H 4.282267 3.495231 3.790336 2.785206 2.174695 35 H 5.599073 6.358766 6.126796 5.422431 3.867318 36 H 5.844407 5.198221 2.903828 2.187070 2.666839 37 H 9.624003 7.911479 6.513146 5.650275 6.786266 38 H 11.426802 9.846510 8.134149 7.308595 8.355373 39 H 13.573500 12.114211 10.208446 9.407705 10.344441 40 H 12.357184 11.479084 9.140975 8.408398 8.944543 41 H 9.924082 9.025084 6.717551 5.936756 6.512997 42 H 3.739489 3.331353 1.083225 2.176253 2.843670 43 H 4.119780 2.786547 1.087925 2.150654 3.469040 16 17 18 19 20 16 C 0.000000 17 C 1.382795 0.000000 18 C 2.428445 1.391751 0.000000 19 C 2.814366 2.400376 1.385255 0.000000 20 C 2.388749 2.706010 2.353203 1.366177 0.000000 21 C 3.550727 4.677757 4.974520 4.273533 2.991237 22 C 4.497338 5.667675 6.084761 5.491685 4.283381 23 C 6.433652 7.632321 8.227209 7.791704 6.642541 24 C 6.548198 7.637854 8.002527 7.396925 6.291763 25 C 7.853554 8.856122 9.103135 8.434125 7.407526 26 C 8.964351 10.004875 10.346323 9.747664 8.710879 27 C 10.189324 11.168049 11.420021 10.775439 9.795791 28 C 10.431223 11.308803 11.391493 10.650791 9.754592 29 C 9.500311 10.312475 10.280404 9.467522 8.615332 30 C 8.177507 9.045470 9.079945 8.287121 7.366077 31 C 11.790195 12.620652 12.643102 11.881389 11.038183 32 H 4.729481 4.849089 5.042201 5.012224 4.815831 33 H 4.036298 5.143618 6.065024 6.030867 5.070555 34 H 1.079269 2.127098 3.392544 3.892154 3.387596 35 H 3.385196 2.126676 1.086149 2.172699 3.359772 36 H 3.948679 4.855098 4.842867 3.902157 2.688018 37 H 7.290338 8.496894 9.170083 8.804231 7.668268 38 H 8.999664 10.108477 10.587092 10.079120 8.998439 39 H 11.063884 12.067389 12.379949 11.778467 10.786830 40 H 9.919810 10.634544 10.463632 9.584740 8.825516 41 H 7.519316 8.317694 8.238714 7.371816 6.491947 42 H 4.060234 5.003628 5.087399 4.185588 2.943722 43 H 4.395976 5.619334 6.096591 5.470379 4.169470 21 22 23 24 25 21 C 0.000000 22 C 1.376460 0.000000 23 C 3.774955 2.413687 0.000000 24 C 3.515221 2.218118 1.404084 0.000000 25 C 4.792429 3.598285 2.551852 1.467533 0.000000 26 C 6.004170 4.716126 3.012335 2.499817 1.397099 27 C 7.200487 5.971294 4.393830 3.765312 2.413225 28 C 7.394429 6.315377 5.204326 4.250421 2.783111 29 C 6.455595 5.537941 4.960781 3.745431 2.413816 30 C 5.092614 4.157574 3.789328 2.470627 1.398122 31 C 8.773060 7.727927 6.606960 5.678406 4.211120 32 H 6.503803 7.732628 9.807542 9.938831 11.272516 33 H 4.631546 5.287120 6.662610 7.261463 8.710369 34 H 3.879941 4.602731 6.244095 6.587699 7.955628 35 H 6.012250 7.084367 9.178388 8.923179 9.965776 36 H 1.080705 2.083062 4.441427 3.854087 4.912419 37 H 4.818301 3.473105 1.077489 2.232650 2.933934 38 H 6.183180 4.826863 2.704202 2.736403 2.159553 39 H 8.131405 6.855850 5.044660 4.638409 3.393146 40 H 6.937097 6.179299 5.903190 4.610605 3.394475 41 H 4.466066 3.771736 4.062177 2.659462 2.142663 42 H 2.683898 3.863047 6.046795 5.865778 7.061231 43 H 2.811349 3.521651 5.224443 5.426111 6.747804 26 27 28 29 30 26 C 0.000000 27 C 1.382373 0.000000 28 C 2.403186 1.397331 0.000000 29 C 2.786208 2.424298 1.398243 0.000000 30 C 2.413202 2.785012 2.402329 1.381177 0.000000 31 C 3.707822 2.444813 1.428010 2.446398 3.707504 32 H 12.423548 13.663391 13.857906 12.841952 11.519407 33 H 9.571456 10.922096 11.468736 10.768371 9.397591 34 H 8.951065 10.230522 10.612174 9.794658 8.452841 35 H 11.205439 12.235588 12.155953 11.028191 9.880192 36 H 6.234432 7.305029 7.293899 6.206743 4.909745 37 H 2.874396 4.204701 5.250112 5.291913 4.306336 38 H 1.080104 2.124030 3.375488 3.866221 3.399206 39 H 2.140935 1.079794 2.151415 3.401892 3.864790 40 H 3.866165 3.401645 2.151955 1.079977 2.140967 41 H 3.387706 3.864593 3.385218 2.139423 1.079656 42 H 8.255956 9.406092 9.520330 8.510156 7.224774 43 H 7.745288 8.999433 9.366274 8.566314 7.240984 31 32 33 34 35 31 C 0.000000 32 H 15.211992 0.000000 33 H 12.888348 4.154650 0.000000 34 H 11.997493 5.009639 3.572063 0.000000 35 H 13.365804 5.625649 7.019696 4.248429 0.000000 36 H 8.610300 6.655471 5.400965 4.512572 5.829741 37 H 6.580142 10.663049 7.284228 6.992370 10.106548 38 H 4.566834 12.441830 9.307158 8.857689 11.472974 39 H 2.665475 14.556773 11.644169 11.036917 13.196751 40 H 2.667046 13.167419 11.389027 10.313743 11.154836 41 H 4.582823 10.756606 8.957151 7.908392 9.025212 42 H 10.843624 4.579065 3.826543 4.525432 6.120779 43 H 10.742404 5.144362 2.779242 4.438942 7.172004 36 37 38 39 40 36 H 0.000000 37 H 5.516004 0.000000 38 H 6.585155 2.201509 0.000000 39 H 8.301847 4.644662 2.446034 0.000000 40 H 6.531435 6.313587 4.946144 4.292325 0.000000 41 H 4.104452 4.788708 4.288763 4.944384 2.472117 42 H 2.671418 7.015086 8.421136 10.333035 8.852956 43 H 3.371125 6.042953 7.692999 9.813670 9.102902 41 42 43 41 H 0.000000 42 H 6.493694 0.000000 43 H 6.735173 1.779710 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): 0.3356613 0.0584114 0.0556076 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 2821.9786507751 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 = 2821.9434608856 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= 0.000052 -0.000057 0.000053 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3067. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3180 1017. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 3067. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 1926 1809. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675843 A.U. after 7 cycles NFock= 7 Conv=0.30D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 0.000002360 0.000002188 -0.000004867 2 9 -0.000002542 0.000003663 0.000001449 3 9 -0.000001200 -0.000000783 -0.000001332 4 8 0.000001609 0.000006732 0.000001253 5 1 -0.000004416 0.000000263 -0.000001861 6 7 -0.000002151 -0.000001238 0.000001990 7 7 -0.000001283 0.000004892 0.000000922 8 7 0.000002749 0.000003780 0.000000431 9 7 -0.000000920 0.000001878 0.000006379 10 7 0.000003528 -0.000001752 -0.000000470 11 6 -0.000003660 -0.000006436 0.000003459 12 6 -0.000004126 -0.000003289 -0.000006427 13 6 0.000003203 0.000002166 -0.000005425 14 6 -0.000003018 -0.000011821 -0.000001125 15 6 -0.000004992 0.000008009 -0.000002970 16 6 -0.000001657 -0.000003641 0.000002779 17 6 0.000002099 0.000001198 0.000003611 18 6 -0.000001614 0.000003481 -0.000001421 19 6 -0.000002312 0.000001423 -0.000002819 20 6 0.000005906 -0.000001283 0.000006856 21 6 0.000001502 0.000004780 0.000002162 22 6 -0.000001190 -0.000006540 -0.000005966 23 6 -0.000004204 -0.000003034 0.000006301 24 6 0.000003230 0.000001615 -0.000006403 25 6 0.000001184 -0.000001903 0.000000351 26 6 -0.000000730 0.000000752 0.000004488 27 6 0.000002635 -0.000003231 -0.000003701 28 6 0.000001645 0.000000694 0.000001268 29 6 0.000003198 -0.000002913 -0.000000550 30 6 0.000001182 0.000002890 0.000002432 31 6 0.000003630 0.000000864 0.000002196 32 1 -0.000001540 0.000000028 0.000000201 33 1 -0.000001442 -0.000001391 -0.000002645 34 1 -0.000002205 0.000001516 -0.000003421 35 1 0.000001051 0.000003945 0.000001554 36 1 0.000002035 -0.000000802 0.000000612 37 1 -0.000000981 0.000000319 -0.000000695 38 1 0.000000059 -0.000000701 -0.000000329 39 1 0.000001147 -0.000000930 0.000000689 40 1 0.000003228 0.000000252 0.000001370 41 1 0.000002289 -0.000000710 0.000000755 42 1 -0.000001420 -0.000001721 0.000000287 43 1 -0.000001870 -0.000003207 -0.000001364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011821 RMS 0.000003156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006370 RMS 0.000001454 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 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -5.75D-09 DEPred=-4.29D-09 R= 1.34D+00 Trust test= 1.34D+00 RLast= 8.70D-04 DXMaxT set to 1.56D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 ITU= -1 1 0 Eigenvalues --- 0.00088 0.00358 0.00536 0.00621 0.01158 Eigenvalues --- 0.01193 0.01433 0.01570 0.01617 0.01839 Eigenvalues --- 0.01860 0.01910 0.01982 0.02075 0.02118 Eigenvalues --- 0.02125 0.02182 0.02187 0.02223 0.02225 Eigenvalues --- 0.02231 0.02232 0.02253 0.02258 0.02268 Eigenvalues --- 0.02313 0.02347 0.02367 0.02485 0.02508 Eigenvalues --- 0.02570 0.02607 0.03584 0.04702 0.05367 Eigenvalues --- 0.05535 0.06139 0.06486 0.06887 0.07376 Eigenvalues --- 0.07911 0.08388 0.09308 0.11994 0.12754 Eigenvalues --- 0.15578 0.15887 0.15948 0.15975 0.16001 Eigenvalues --- 0.16003 0.16009 0.16018 0.16045 0.16096 Eigenvalues --- 0.16194 0.16530 0.19877 0.22001 0.22065 Eigenvalues --- 0.22647 0.23002 0.23388 0.23698 0.23835 Eigenvalues --- 0.24040 0.24090 0.24576 0.24954 0.24995 Eigenvalues --- 0.25098 0.25278 0.25784 0.25881 0.26562 Eigenvalues --- 0.28247 0.28448 0.32887 0.34110 0.34902 Eigenvalues --- 0.35150 0.35453 0.35515 0.35781 0.35813 Eigenvalues --- 0.35878 0.35936 0.35952 0.36081 0.36224 Eigenvalues --- 0.36332 0.36484 0.37057 0.38849 0.40421 Eigenvalues --- 0.41215 0.41593 0.42249 0.42640 0.42961 Eigenvalues --- 0.44259 0.45383 0.46125 0.46279 0.46831 Eigenvalues --- 0.47073 0.47266 0.47477 0.48823 0.50136 Eigenvalues --- 0.50304 0.52073 0.52304 0.52540 0.53713 Eigenvalues --- 0.54233 0.54728 0.56014 0.56562 0.57810 Eigenvalues --- 0.61116 0.72020 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.40156389D-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: 1.52464 -0.52464 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00018628 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 3.33859 -0.00000 -0.00002 -0.00000 -0.00002 3.33857 R2 3.16843 0.00001 0.00000 0.00001 0.00001 3.16844 R3 2.54961 -0.00000 0.00000 -0.00000 0.00000 2.54961 R4 2.60350 -0.00000 -0.00002 -0.00000 -0.00002 2.60348 R5 1.82366 0.00000 0.00000 0.00000 0.00000 1.82366 R6 2.66046 -0.00001 -0.00001 -0.00001 -0.00002 2.66044 R7 2.56481 -0.00000 -0.00000 -0.00000 -0.00000 2.56481 R8 2.49037 -0.00001 0.00001 -0.00001 -0.00000 2.49037 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48892 0.00000 0.00000 -0.00000 0.00000 2.48893 R11 2.53971 0.00000 -0.00000 0.00001 0.00000 2.53971 R12 2.71947 -0.00000 0.00000 -0.00001 -0.00001 2.71946 R13 2.53347 0.00000 0.00001 0.00000 0.00001 2.53348 R14 2.51834 -0.00000 0.00000 -0.00000 -0.00000 2.51834 R15 2.19015 -0.00000 -0.00000 -0.00000 -0.00000 2.19015 R16 2.03587 -0.00000 0.00000 -0.00000 -0.00000 2.03587 R17 2.03322 -0.00000 0.00000 -0.00000 0.00000 2.03322 R18 2.92226 0.00000 0.00001 0.00000 0.00001 2.92227 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05588 0.00000 0.00000 -0.00000 0.00000 2.05588 R21 2.93879 0.00000 0.00001 0.00001 0.00002 2.93881 R22 2.78266 0.00000 -0.00001 0.00001 -0.00001 2.78266 R23 2.63449 0.00000 0.00001 0.00000 0.00001 2.63450 R24 2.62787 -0.00000 0.00000 -0.00000 -0.00000 2.62787 R25 2.61310 -0.00000 -0.00000 -0.00000 -0.00000 2.61310 R26 2.03952 0.00000 0.00000 -0.00000 0.00000 2.03952 R27 2.63003 0.00000 -0.00000 0.00000 0.00000 2.63003 R28 2.61775 -0.00000 -0.00000 -0.00000 -0.00000 2.61775 R29 2.05252 -0.00000 0.00000 -0.00000 -0.00000 2.05252 R30 2.58170 0.00000 0.00001 0.00000 0.00001 2.58171 R31 2.60113 -0.00000 0.00000 0.00000 0.00001 2.60114 R32 2.04224 -0.00000 0.00000 -0.00000 0.00000 2.04224 R33 2.65333 0.00000 0.00000 -0.00000 0.00000 2.65334 R34 2.03616 -0.00000 0.00000 -0.00000 -0.00000 2.03616 R35 2.77324 0.00000 -0.00000 0.00001 0.00000 2.77324 R36 2.64013 0.00000 0.00000 0.00000 0.00000 2.64014 R37 2.64207 0.00000 -0.00000 0.00000 0.00000 2.64207 R38 2.61231 -0.00000 -0.00000 -0.00000 -0.00001 2.61230 R39 2.04110 0.00000 0.00000 -0.00000 0.00000 2.04110 R40 2.64057 0.00000 -0.00000 0.00000 0.00000 2.64057 R41 2.04051 0.00000 0.00000 0.00000 0.00000 2.04052 R42 2.64230 -0.00000 -0.00000 -0.00000 -0.00000 2.64229 R43 2.69855 -0.00000 0.00000 -0.00000 0.00000 2.69855 R44 2.61005 -0.00000 0.00000 -0.00000 -0.00000 2.61005 R45 2.04086 0.00000 0.00000 0.00000 0.00000 2.04086 R46 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 A1 1.55281 0.00000 0.00000 0.00000 0.00000 1.55281 A2 1.90711 -0.00000 0.00000 0.00000 0.00000 1.90711 A3 1.78887 -0.00000 -0.00000 0.00000 -0.00000 1.78887 A4 1.78511 -0.00001 -0.00000 -0.00001 -0.00001 1.78510 A5 1.91589 0.00000 0.00000 0.00000 0.00001 1.91589 A6 2.10724 -0.00000 0.00001 -0.00000 0.00000 2.10724 A7 2.25341 -0.00000 -0.00002 -0.00000 -0.00002 2.25339 A8 1.95724 -0.00000 -0.00001 0.00000 -0.00001 1.95723 A9 2.01033 0.00000 0.00000 0.00001 0.00001 2.01034 A10 2.15090 -0.00000 -0.00000 0.00000 -0.00000 2.15090 A11 2.12193 -0.00000 0.00000 -0.00001 -0.00001 2.12192 A12 1.92446 -0.00000 0.00000 -0.00000 -0.00000 1.92446 A13 2.21971 -0.00000 -0.00001 -0.00000 -0.00001 2.21970 A14 2.13901 0.00000 0.00000 0.00001 0.00001 2.13902 A15 1.92989 0.00000 0.00000 -0.00000 0.00000 1.92989 A16 1.87875 0.00000 0.00001 0.00001 0.00002 1.87877 A17 1.91741 -0.00000 -0.00001 0.00000 -0.00001 1.91740 A18 1.92799 -0.00000 0.00001 -0.00001 -0.00000 1.92799 A19 1.88828 -0.00000 -0.00001 -0.00001 -0.00001 1.88827 A20 1.92180 0.00000 -0.00000 0.00001 0.00001 1.92181 A21 1.83124 0.00000 0.00002 -0.00000 0.00001 1.83125 A22 1.95281 -0.00000 0.00000 0.00000 0.00000 1.95282 A23 1.95656 0.00000 0.00001 0.00001 0.00001 1.95658 A24 1.91921 0.00000 0.00001 0.00000 0.00001 1.91922 A25 1.94803 -0.00000 -0.00001 -0.00000 -0.00001 1.94802 A26 1.85768 -0.00000 -0.00002 -0.00001 -0.00003 1.85765 A27 2.09243 -0.00000 0.00001 -0.00001 -0.00000 2.09243 A28 2.12566 -0.00000 -0.00000 -0.00000 -0.00000 2.12566 A29 2.06197 0.00000 0.00000 0.00001 0.00001 2.06198 A30 2.06489 -0.00000 -0.00000 -0.00001 -0.00001 2.06488 A31 2.13963 0.00000 0.00002 0.00001 0.00003 2.13966 A32 2.07715 -0.00000 -0.00002 -0.00000 -0.00002 2.07712 A33 2.06158 -0.00000 -0.00000 0.00000 -0.00000 2.06157 A34 2.08880 -0.00000 -0.00000 -0.00001 -0.00001 2.08879 A35 2.13193 0.00000 0.00000 0.00001 0.00001 2.13194 A36 2.08781 -0.00000 -0.00000 -0.00000 -0.00001 2.08780 A37 2.05452 0.00000 0.00001 0.00001 0.00001 2.05453 A38 2.14005 -0.00000 -0.00000 -0.00000 -0.00001 2.14005 A39 2.05209 0.00000 0.00000 0.00000 0.00001 2.05210 A40 2.03361 0.00000 0.00000 0.00001 0.00001 2.03361 A41 2.08524 -0.00000 0.00000 -0.00000 0.00000 2.08524 A42 2.16343 -0.00000 -0.00001 -0.00000 -0.00001 2.16342 A43 2.22609 -0.00000 -0.00000 -0.00000 -0.00001 2.22609 A44 2.04278 0.00000 0.00001 -0.00000 0.00001 2.04279 A45 2.01428 0.00000 -0.00001 0.00001 -0.00000 2.01428 A46 1.96825 0.00000 0.00001 -0.00000 0.00000 1.96826 A47 2.19334 0.00000 0.00000 0.00000 0.00001 2.19335 A48 2.12025 -0.00000 -0.00001 0.00000 -0.00001 2.12024 A49 1.95339 -0.00000 -0.00000 -0.00001 -0.00001 1.95338 A50 2.10017 0.00000 0.00000 0.00000 0.00000 2.10017 A51 2.22960 0.00000 0.00000 0.00000 0.00001 2.22961 A52 1.99305 0.00000 0.00000 0.00000 0.00001 1.99306 A53 2.10157 -0.00000 -0.00000 -0.00000 -0.00000 2.10157 A54 2.18852 -0.00000 0.00000 -0.00000 -0.00000 2.18851 A55 2.12086 0.00000 -0.00001 0.00001 -0.00000 2.12086 A56 2.07865 0.00000 0.00001 -0.00000 0.00000 2.07866 A57 2.08367 -0.00000 0.00000 -0.00000 -0.00000 2.08367 A58 2.10324 0.00000 0.00000 0.00000 0.00000 2.10324 A59 2.10828 -0.00000 -0.00000 0.00000 -0.00000 2.10828 A60 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07166 A61 2.08848 0.00000 -0.00000 0.00000 -0.00000 2.08848 A62 2.09982 0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09488 -0.00000 0.00000 -0.00000 -0.00000 2.09488 A64 2.09907 -0.00000 0.00000 -0.00000 -0.00000 2.09907 A65 2.09149 0.00000 0.00000 0.00000 0.00000 2.09150 A66 2.09262 -0.00000 -0.00000 0.00000 -0.00000 2.09262 A67 2.08760 0.00000 0.00000 0.00000 0.00000 2.08761 A68 2.09417 -0.00000 -0.00000 -0.00000 -0.00000 2.09417 A69 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A70 2.10431 -0.00000 -0.00000 0.00000 -0.00000 2.10431 A71 2.07958 -0.00000 0.00000 -0.00000 0.00000 2.07959 A72 2.09929 0.00000 -0.00000 0.00000 0.00000 2.09929 A73 3.14201 -0.00000 0.00000 -0.00001 -0.00000 3.14200 A74 3.14127 -0.00000 0.00001 -0.00001 -0.00000 3.14127 D1 -0.00597 0.00000 0.00001 0.00001 0.00002 -0.00595 D2 3.08044 0.00000 0.00003 -0.00000 0.00003 3.08046 D3 0.00233 -0.00000 -0.00000 -0.00001 -0.00001 0.00232 D4 3.13791 -0.00000 -0.00000 0.00001 0.00000 3.13792 D5 -2.84947 -0.00000 0.00013 -0.00003 0.00010 -2.84937 D6 -0.76906 0.00000 0.00015 -0.00003 0.00012 -0.76894 D7 1.31645 0.00000 0.00013 -0.00003 0.00010 1.31655 D8 0.00313 0.00000 0.00001 -0.00000 0.00001 0.00314 D9 3.13667 0.00000 -0.00000 0.00000 -0.00000 3.13666 D10 -0.01122 -0.00000 -0.00001 -0.00001 -0.00002 -0.01124 D11 3.13334 0.00000 0.00000 0.00001 0.00001 3.13335 D12 -0.01274 0.00000 0.00000 -0.00001 -0.00001 -0.01275 D13 -3.04154 0.00000 0.00006 0.00002 0.00008 -3.04146 D14 0.00594 -0.00000 -0.00001 0.00001 -0.00000 0.00594 D15 -3.12774 0.00000 0.00001 0.00000 0.00001 -3.12773 D16 0.01586 0.00000 0.00001 0.00001 0.00002 0.01588 D17 -3.12854 -0.00000 -0.00000 -0.00000 -0.00001 -3.12854 D18 3.03245 -0.00000 -0.00005 -0.00003 -0.00008 3.03237 D19 -0.11195 -0.00000 -0.00006 -0.00004 -0.00010 -0.11205 D20 1.76039 -0.00000 -0.00008 -0.00004 -0.00011 1.76027 D21 -0.34710 -0.00000 -0.00009 -0.00003 -0.00012 -0.34722 D22 -2.43978 -0.00000 -0.00009 -0.00005 -0.00014 -2.43992 D23 -1.24427 -0.00000 -0.00001 0.00000 -0.00001 -1.24428 D24 2.93142 0.00000 -0.00003 0.00001 -0.00002 2.93141 D25 0.83874 -0.00000 -0.00002 -0.00001 -0.00003 0.83871 D26 0.00807 -0.00000 -0.00001 -0.00002 -0.00002 0.00804 D27 -3.08096 -0.00000 -0.00003 0.00000 -0.00003 -3.08098 D28 -0.00636 0.00000 0.00000 0.00001 0.00001 -0.00635 D29 -3.13881 0.00000 0.00001 0.00001 0.00002 -3.13879 D30 1.21137 -0.00000 0.00002 0.00002 0.00004 1.21141 D31 -0.89143 -0.00000 0.00000 0.00001 0.00002 -0.89141 D32 -2.94896 0.00000 0.00003 0.00002 0.00006 -2.94890 D33 -2.99390 0.00000 0.00004 0.00002 0.00006 -2.99385 D34 1.18648 0.00000 0.00002 0.00002 0.00004 1.18652 D35 -0.87105 0.00000 0.00005 0.00003 0.00008 -0.87097 D36 -0.88915 0.00000 0.00004 0.00002 0.00006 -0.88909 D37 -2.99195 0.00000 0.00002 0.00002 0.00004 -2.99191 D38 1.23371 0.00000 0.00005 0.00003 0.00008 1.23379 D39 -0.06906 -0.00000 0.00000 0.00001 0.00002 -0.06904 D40 -3.12421 -0.00000 -0.00002 0.00003 0.00001 -3.12420 D41 1.95865 0.00000 0.00003 0.00001 0.00004 1.95869 D42 -1.09650 0.00000 0.00000 0.00003 0.00003 -1.09647 D43 -2.21184 -0.00000 0.00001 0.00001 0.00001 -2.21182 D44 1.01619 -0.00000 -0.00002 0.00002 0.00001 1.01620 D45 0.10727 -0.00000 -0.00011 -0.00003 -0.00014 0.10714 D46 -3.02558 -0.00000 -0.00009 -0.00001 -0.00011 -3.02569 D47 -1.94136 -0.00000 -0.00013 -0.00003 -0.00016 -1.94152 D48 1.20897 -0.00000 -0.00011 -0.00002 -0.00013 1.20884 D49 2.24769 -0.00000 -0.00012 -0.00003 -0.00014 2.24755 D50 -0.88516 -0.00000 -0.00010 -0.00001 -0.00011 -0.88527 D51 -3.08674 0.00000 -0.00004 0.00002 -0.00002 -3.08675 D52 -0.00502 -0.00000 -0.00004 -0.00001 -0.00005 -0.00506 D53 -0.02846 -0.00000 -0.00001 0.00000 -0.00001 -0.02847 D54 3.05326 -0.00000 -0.00001 -0.00002 -0.00004 3.05323 D55 0.03888 -0.00000 0.00006 -0.00004 0.00002 0.03890 D56 3.13429 -0.00000 0.00007 -0.00004 0.00003 3.13431 D57 -3.01773 -0.00000 0.00003 -0.00002 0.00001 -3.01771 D58 0.07768 -0.00000 0.00004 -0.00002 0.00002 0.07770 D59 3.13591 0.00000 -0.00001 0.00001 0.00000 3.13591 D60 -0.05090 0.00000 -0.00002 0.00002 -0.00000 -0.05090 D61 0.05199 0.00000 -0.00001 0.00004 0.00003 0.05202 D62 -3.13481 0.00000 -0.00002 0.00004 0.00002 -3.13479 D63 -3.10156 -0.00000 0.00002 -0.00002 0.00000 -3.10156 D64 0.08207 -0.00000 0.00003 -0.00003 0.00001 0.08208 D65 0.08593 -0.00000 0.00003 -0.00002 0.00001 0.08594 D66 -3.01362 -0.00000 0.00004 -0.00003 0.00001 -3.01361 D67 -0.03783 0.00000 0.00000 0.00000 0.00000 -0.03783 D68 3.05958 0.00000 -0.00001 0.00001 -0.00000 3.05957 D69 3.05049 0.00000 -0.00003 0.00002 -0.00001 3.05048 D70 -0.04363 0.00000 -0.00003 0.00002 -0.00001 -0.04365 D71 0.08508 0.00000 0.00001 0.00005 0.00006 0.08513 D72 -3.11619 0.00000 0.00003 0.00003 0.00006 -3.11613 D73 -3.06513 0.00000 -0.00001 0.00003 0.00003 -3.06510 D74 0.01679 0.00000 0.00002 0.00002 0.00003 0.01682 D75 0.00173 0.00000 0.00000 0.00000 0.00000 0.00173 D76 3.13366 0.00000 -0.00000 -0.00000 -0.00000 3.13365 D77 -3.13330 0.00000 0.00000 -0.00001 -0.00001 -3.13332 D78 -0.00138 -0.00000 -0.00000 -0.00002 -0.00002 -0.00140 D79 -3.08859 -0.00000 0.00002 -0.00011 -0.00008 -3.08868 D80 0.05404 -0.00000 0.00003 -0.00010 -0.00008 0.05397 D81 0.06323 0.00000 0.00003 -0.00010 -0.00008 0.06315 D82 -3.07733 0.00000 0.00003 -0.00010 -0.00007 -3.07739 D83 -3.13850 0.00000 0.00001 0.00000 0.00001 -3.13849 D84 0.00762 0.00000 0.00001 -0.00000 0.00000 0.00762 D85 0.00205 -0.00000 0.00000 -0.00000 -0.00000 0.00205 D86 -3.13502 -0.00000 0.00000 -0.00001 -0.00001 -3.13503 D87 3.13867 -0.00000 -0.00001 -0.00000 -0.00001 3.13866 D88 -0.00151 -0.00000 -0.00000 -0.00000 -0.00001 -0.00152 D89 -0.00191 0.00000 -0.00000 0.00000 0.00000 -0.00191 D90 3.14110 0.00000 -0.00000 0.00000 0.00000 3.14110 D91 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D92 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13654 0.00000 0.00000 0.00001 0.00001 3.13654 D94 -0.00380 0.00000 -0.00000 0.00001 0.00001 -0.00380 D95 -0.00095 -0.00000 -0.00000 0.00000 -0.00000 -0.00096 D96 3.14091 -0.00000 -0.00000 -0.00000 -0.00001 3.14090 D97 3.13939 -0.00000 -0.00000 0.00000 0.00000 3.13939 D98 -0.00193 -0.00000 -0.00000 0.00000 -0.00000 -0.00194 D99 0.00109 -0.00000 0.00000 -0.00000 0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D103 0.00035 0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 0.00000 -0.00000 0.00000 -0.00000 3.14051 D105 -3.14053 0.00000 0.00000 -0.00000 0.00000 -3.14053 D106 -0.00037 0.00000 0.00000 -0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000828 0.000006 NO RMS Displacement 0.000186 0.000004 NO Predicted change in Energy=-1.533622D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232936 5.345032 7.761915 2 9 0 -0.190491 7.364991 1.404050 3 9 0 2.984903 10.101585 4.850502 4 8 0 2.750409 5.900373 5.089293 5 1 0 1.807467 5.708605 5.015886 6 7 0 4.881677 6.221683 1.538622 7 7 0 4.823808 8.230806 2.567310 8 7 0 4.701897 7.230209 3.467430 9 7 0 1.897453 7.717779 8.766759 10 7 0 -0.126031 9.166919 15.928894 11 6 0 4.932562 7.573693 1.431051 12 6 0 4.726896 6.044463 2.835291 13 6 0 4.432827 7.515261 4.852091 14 6 0 2.936166 7.293473 5.171712 15 6 0 2.054709 8.057734 4.143394 16 6 0 1.276302 7.346451 3.231408 17 6 0 0.556274 8.057473 2.289004 18 6 0 0.540302 9.448913 2.264285 19 6 0 1.343735 10.158580 3.141665 20 6 0 2.091756 9.443506 4.033624 21 6 0 2.580903 7.822246 6.499302 22 6 0 2.227404 7.106036 7.620342 23 6 0 1.797205 5.503447 9.373206 24 6 0 1.660076 6.849270 9.749252 25 6 0 1.279786 7.324118 11.084752 26 6 0 1.086531 6.437884 12.147358 27 6 0 0.724881 6.907749 13.396111 28 6 0 0.552487 8.280020 13.595330 29 6 0 0.745378 9.175285 12.538744 30 6 0 1.106460 8.695438 11.294953 31 6 0 0.178106 8.769356 14.883586 32 1 0 5.060023 8.086998 0.492476 33 1 0 4.632908 5.108139 3.356921 34 1 0 1.257831 6.267805 3.199710 35 1 0 -0.142584 9.934058 1.572896 36 1 0 2.587538 8.896364 6.618254 37 1 0 1.651062 4.629205 9.985843 38 1 0 1.220192 5.374665 12.011982 39 1 0 0.576900 6.220015 14.215306 40 1 0 0.611257 10.235021 12.697878 41 1 0 1.257222 9.376953 10.471263 42 1 0 4.710457 8.546192 5.035065 43 1 0 5.017421 6.852214 5.486285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097583 0.000000 3 F 5.627306 5.426794 0.000000 4 O 2.778325 4.937106 4.214521 0.000000 5 H 2.802478 4.447563 4.551042 0.965040 0.000000 6 N 6.820097 5.201168 5.442421 4.153650 4.669624 7 N 6.482610 5.219770 3.477693 4.011271 4.631991 8 N 5.300213 5.311418 3.620187 2.864822 3.618110 9 N 2.598497 7.661165 4.711916 4.189780 4.256046 10 N 9.320466 14.636332 11.544795 11.680804 11.610000 11 C 7.234275 5.127373 4.677206 4.576518 5.108406 12 C 5.566027 5.288945 4.853437 3.001297 3.659353 13 C 4.244583 5.769457 2.964044 2.344069 3.191136 14 C 3.316640 4.896568 2.826844 1.407844 1.951935 15 C 4.525949 3.608991 2.354270 2.456202 2.518090 16 C 5.044434 2.343302 3.623747 2.777745 2.479725 17 C 6.334136 1.349197 4.078958 4.160399 3.810322 18 C 7.066172 2.369978 3.618089 5.045530 4.813203 19 C 6.731095 3.630054 2.369979 4.889204 4.850777 20 C 5.542344 4.055063 1.377703 3.755270 3.872357 21 C 2.802117 5.818187 2.842031 2.389656 2.695591 22 C 1.766695 6.674995 4.149594 2.851906 2.985356 23 C 1.676668 8.421623 6.558076 4.406593 4.362159 24 C 2.557422 8.563467 6.027477 4.878981 4.871098 25 C 3.983280 9.791802 7.034744 6.335244 6.302338 26 C 4.662690 10.858590 8.382758 7.271430 7.204824 27 C 6.038251 12.035634 9.398708 8.609343 8.534524 28 C 6.742907 12.248126 9.257795 9.101991 9.044004 29 C 6.300933 11.319648 8.061177 8.380902 8.351006 30 C 4.997653 10.063903 6.858334 7.001798 6.988510 31 C 8.164957 13.557507 10.503129 10.525017 10.459183 32 H 8.267741 5.377746 5.230399 5.589845 6.057814 33 H 5.021947 5.672060 5.466370 2.678161 3.331042 34 H 4.755634 2.554574 4.517273 2.435840 1.978206 35 H 8.062643 2.575055 4.533425 6.083179 5.788898 36 H 3.747754 6.103316 2.176098 3.367523 3.652110 37 H 2.407663 9.193640 7.622192 5.176934 5.088226 38 H 4.369164 10.884836 8.760409 7.109259 7.028639 39 H 6.719695 12.885190 10.419435 9.386715 9.295437 40 H 7.134814 11.680344 8.199592 9.014195 8.996242 41 H 4.954692 9.399905 5.924773 6.578892 6.597021 42 H 4.880701 6.212793 2.330419 3.293188 4.059510 43 H 3.899160 6.637012 3.885069 2.490572 3.439902 6 7 8 9 10 6 N 0.000000 7 N 2.257903 0.000000 8 N 2.183976 1.351397 0.000000 9 N 7.961775 6.874585 6.015439 0.000000 10 N 15.518747 14.279676 13.503622 7.582261 0.000000 11 C 1.357237 1.317083 2.077986 7.940104 15.437460 12 C 1.317845 2.204836 1.343956 6.781448 14.308846 13 C 3.585232 2.425922 1.439076 4.668378 12.091597 14 C 4.258297 3.350328 2.454869 3.766075 11.340362 15 C 4.260008 3.190909 2.854703 4.638513 12.036775 16 C 4.138763 3.715900 3.435683 5.582457 12.903751 17 C 4.758394 4.280110 4.388535 6.623855 13.701934 18 C 5.457943 4.463634 4.867142 6.864463 13.683752 19 C 5.530456 4.019590 4.467520 6.156768 12.909564 20 C 4.938506 3.329388 3.468731 5.041672 12.103410 21 C 5.697694 4.545119 3.747181 2.370523 9.902163 22 C 6.694368 5.791334 4.835826 1.340660 8.877946 23 C 8.450476 7.932152 6.804200 2.298063 7.752220 24 C 8.842343 7.968571 6.989926 1.332647 6.837372 25 C 10.262436 9.269789 8.351242 2.430961 5.370098 26 C 11.269213 10.438349 9.436090 3.704616 4.818501 27 C 12.583707 11.653952 10.700436 4.843756 3.498984 28 C 12.974700 11.826404 10.995183 5.043822 2.586987 29 C 12.117567 10.814579 10.085935 4.204696 3.500363 30 C 10.749778 9.497700 8.737515 2.823695 4.818167 31 C 14.377145 13.174340 12.375874 6.440306 1.158976 32 H 2.146073 2.093183 3.116519 8.865773 16.320061 33 H 2.146644 3.226604 2.126065 6.599945 14.041926 34 H 3.986678 4.119405 3.586012 5.788227 13.128293 35 H 6.247088 5.343686 5.862513 7.799058 14.376490 36 H 6.182205 4.674828 4.144186 2.545850 9.701787 37 H 9.183050 8.835863 7.652615 3.329590 7.685621 38 H 11.127227 10.504543 9.411412 4.059598 5.615666 39 H 13.387660 12.560068 11.556510 5.802915 3.480623 40 H 12.604459 11.153066 10.533916 4.841953 3.481940 41 H 10.143199 8.746809 8.094934 2.463349 5.634114 42 H 4.202115 2.490408 2.046793 4.746030 11.935344 43 H 4.000005 3.233947 2.078030 4.609220 11.868490 11 12 13 14 15 11 C 0.000000 12 C 2.086320 0.000000 13 C 3.457841 2.513405 0.000000 14 C 4.249313 3.197750 1.546396 0.000000 15 C 3.984110 3.592350 2.540074 1.555153 0.000000 16 C 4.081809 3.709270 3.552290 2.553965 1.394116 17 C 4.485758 4.663125 4.678790 3.815441 2.384128 18 C 4.847956 5.426223 5.058409 4.340417 2.785652 19 C 4.742101 5.335317 4.410803 3.855615 2.433619 20 C 4.282495 4.464690 3.141438 2.575057 1.390607 21 C 5.592785 4.603344 2.497432 1.472518 2.425416 22 C 6.770812 5.501919 3.562944 2.556025 3.608978 23 C 8.786023 7.184714 5.606637 4.706801 5.825944 24 C 8.968077 7.606310 5.666910 4.772797 5.748197 25 C 10.324679 9.031815 6.987436 6.140731 7.022902 26 C 11.442082 10.006079 8.098108 7.267243 8.223425 27 C 12.700815 11.326619 9.333713 8.525215 9.418263 28 C 12.948113 11.755928 9.596151 8.809797 9.573149 29 C 11.978249 10.945845 8.685482 7.912896 8.570016 30 C 10.639263 9.576070 7.346292 6.542737 7.242282 31 C 14.318001 13.163508 10.968422 10.203216 10.926105 32 H 1.077335 3.125973 4.441452 5.199586 4.728844 33 H 3.142884 1.075934 2.840739 3.308789 3.995717 34 H 4.282189 3.495296 3.790397 2.785246 2.174718 35 H 5.598978 6.358808 6.126833 5.422442 3.867318 36 H 5.844285 5.198173 2.903768 2.187072 2.666860 37 H 9.624070 7.911644 6.513290 5.650281 6.786159 38 H 11.426876 9.846687 8.134323 7.308603 8.355235 39 H 13.573555 12.114372 10.208605 9.407711 10.344300 40 H 12.357092 11.479106 9.140999 8.408394 8.944458 41 H 9.923976 9.025087 6.717548 5.936748 6.512929 42 H 3.739518 3.331354 1.083225 2.176255 2.843707 43 H 4.119788 2.786509 1.087926 2.150648 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382794 0.000000 18 C 2.428451 1.391752 0.000000 19 C 2.814369 2.400370 1.385253 0.000000 20 C 2.388757 2.706010 2.353210 1.366183 0.000000 21 C 3.550704 4.677720 4.974482 4.273496 2.991207 22 C 4.497236 5.667545 6.084631 5.491579 4.283306 23 C 6.433482 7.632095 8.226984 7.791534 6.642437 24 C 6.548035 7.637632 8.002298 7.396743 6.291647 25 C 7.853376 8.855871 9.102869 8.433914 7.407396 26 C 8.964132 10.004568 10.346004 9.747422 8.710737 27 C 10.189097 11.167726 11.419682 10.775181 9.795641 28 C 10.431027 11.308516 11.391182 10.650548 9.754449 29 C 9.500159 10.312246 10.280148 9.467312 8.615205 30 C 8.177370 9.045265 9.079715 8.286929 7.365957 31 C 11.789993 12.620351 12.642774 11.881134 11.038035 32 H 4.729345 4.848932 5.042023 5.012031 4.815646 33 H 4.036409 5.143730 6.065113 6.030916 5.070580 34 H 1.079269 2.127082 3.392538 3.892156 3.387613 35 H 3.385205 2.126684 1.086148 2.172692 3.359777 36 H 3.948708 4.855118 4.842885 3.902167 2.688025 37 H 7.290148 8.496641 9.169833 8.804046 7.668157 38 H 8.999420 10.108142 10.586753 10.078870 8.998294 39 H 11.063635 12.067035 12.379581 11.778194 10.786674 40 H 9.919686 10.634350 10.463406 9.584549 8.825400 41 H 7.519228 8.317554 8.238546 7.371664 6.491847 42 H 4.060293 5.003692 5.087467 4.185640 2.943748 43 H 4.395988 5.619349 6.096616 5.470399 4.169477 21 22 23 24 25 21 C 0.000000 22 C 1.376462 0.000000 23 C 3.774962 2.413690 0.000000 24 C 3.515221 2.218118 1.404085 0.000000 25 C 4.792430 3.598288 2.551853 1.467536 0.000000 26 C 6.004177 4.716131 3.012333 2.499821 1.397100 27 C 7.200492 5.971298 4.393826 3.765314 2.413226 28 C 7.394433 6.315383 5.204326 4.250425 2.783112 29 C 6.455596 5.537948 4.960783 3.745435 2.413815 30 C 5.092614 4.157581 3.789334 2.470632 1.398123 31 C 8.773064 7.727934 6.606961 5.678411 4.211122 32 H 6.503698 7.732560 9.807552 9.938788 11.272466 33 H 4.631594 5.287230 6.662820 7.261622 8.710531 34 H 3.879964 4.602683 6.243975 6.587595 7.955512 35 H 6.012205 7.084219 9.178123 8.922909 9.965457 36 H 1.080705 2.083063 4.441427 3.854079 4.912411 37 H 4.818308 3.473106 1.077488 2.232654 2.933940 38 H 6.183189 4.826865 2.704194 2.736403 2.159553 39 H 8.131413 6.855855 5.044655 4.638412 3.393149 40 H 6.937098 6.179308 5.903195 4.610611 3.394476 41 H 4.466063 3.771745 4.062186 2.659469 2.142664 42 H 2.683857 3.863063 6.046884 5.865827 7.061281 43 H 2.811367 3.521764 5.224665 5.426293 6.747996 26 27 28 29 30 26 C 0.000000 27 C 1.382370 0.000000 28 C 2.403184 1.397332 0.000000 29 C 2.786204 2.424297 1.398241 0.000000 30 C 2.413202 2.785013 2.402330 1.381176 0.000000 31 C 3.707822 2.444816 1.428011 2.446397 3.707504 32 H 12.423546 13.663377 13.857846 12.841849 11.519304 33 H 9.571666 10.922298 11.468900 10.768493 9.397707 34 H 8.950904 10.230354 10.612041 9.794570 8.452768 35 H 11.205053 12.235172 12.155570 11.027876 9.879913 36 H 6.234432 7.305027 7.293894 6.206734 4.909733 37 H 2.874398 4.204700 5.250116 5.291919 4.306346 38 H 1.080104 2.124027 3.375486 3.866217 3.399206 39 H 2.140934 1.079795 2.151415 3.401891 3.864792 40 H 3.866163 3.401644 2.151953 1.079979 2.140967 41 H 3.387707 3.864594 3.385219 2.139423 1.079656 42 H 8.256060 9.406189 9.520383 8.510159 7.224768 43 H 7.745545 8.999685 9.366476 8.566457 7.241113 31 32 33 34 35 31 C 0.000000 32 H 15.211928 0.000000 33 H 12.888513 4.154644 0.000000 34 H 11.997354 5.009515 3.572210 0.000000 35 H 13.365397 5.625483 7.019798 4.248423 0.000000 36 H 8.610296 6.655329 5.400970 4.512636 5.829753 37 H 6.580147 10.663084 7.284462 6.992228 10.106251 38 H 4.566834 12.441867 9.307403 8.857497 11.472565 39 H 2.665478 14.556788 11.644397 11.036725 13.196298 40 H 2.667042 13.167284 11.389121 10.313683 11.154554 41 H 4.582822 10.756461 8.957225 7.908368 9.025007 42 H 10.843679 4.579101 3.826537 4.525506 6.120850 43 H 10.742610 5.144379 2.779179 4.438973 7.172031 36 37 38 39 40 36 H 0.000000 37 H 5.516004 0.000000 38 H 6.585157 2.201499 0.000000 39 H 8.301849 4.644659 2.446033 0.000000 40 H 6.531425 6.313597 4.946141 4.292324 0.000000 41 H 4.104435 4.788722 4.288763 4.944386 2.472118 42 H 2.671310 7.015190 8.421277 10.333161 8.852926 43 H 3.371088 6.043192 7.693297 9.813955 9.103007 41 42 43 41 H 0.000000 42 H 6.493632 0.000000 43 H 6.735237 1.779715 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): 0.3356587 0.0584122 0.0556086 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 2821.9862128374 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 = 2821.9510228254 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= 0.000157 -0.000096 0.000065 Rot= 1.000000 0.000002 -0.000000 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2711. Iteration 1 A*A^-1 deviation from orthogonality is 1.68D-15 for 1675 173. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2113. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3169 985. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675843 A.U. after 6 cycles NFock= 6 Conv=0.48D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 0.000000339 -0.000001136 -0.000001596 2 9 -0.000002030 0.000003399 0.000001601 3 9 0.000001491 0.000001211 0.000000609 4 8 -0.000002209 0.000002138 -0.000000234 5 1 -0.000001901 0.000000373 -0.000001201 6 7 -0.000003330 -0.000001491 0.000001379 7 7 -0.000001204 0.000000351 -0.000000351 8 7 -0.000000327 0.000001915 0.000002135 9 7 -0.000000221 -0.000000572 0.000002478 10 7 0.000003095 -0.000000899 0.000001250 11 6 -0.000001444 -0.000002048 0.000000463 12 6 -0.000002171 -0.000002037 -0.000006097 13 6 0.000001589 -0.000000322 -0.000003616 14 6 0.000000340 -0.000002734 -0.000002048 15 6 -0.000002789 0.000003273 -0.000001688 16 6 -0.000001254 0.000000161 0.000001842 17 6 -0.000000185 0.000000295 0.000000755 18 6 -0.000000099 0.000004263 0.000000234 19 6 0.000000550 0.000001047 0.000000359 20 6 -0.000000653 -0.000001127 0.000001069 21 6 -0.000000705 0.000001218 0.000004160 22 6 -0.000000611 0.000000048 -0.000002633 23 6 -0.000002372 -0.000000448 0.000002360 24 6 0.000002063 0.000000410 -0.000003839 25 6 0.000000943 -0.000001879 0.000000942 26 6 0.000000428 -0.000000176 0.000001178 27 6 0.000001799 -0.000002168 -0.000000801 28 6 0.000001467 0.000000620 0.000002090 29 6 0.000002914 -0.000001098 -0.000000241 30 6 0.000001633 0.000001302 0.000001639 31 6 0.000004343 -0.000000774 -0.000000283 32 1 -0.000001644 -0.000000120 -0.000000192 33 1 -0.000001975 -0.000000542 -0.000001804 34 1 -0.000001422 0.000001582 -0.000000686 35 1 0.000000653 0.000002735 0.000001458 36 1 0.000001228 -0.000000969 -0.000000254 37 1 -0.000000901 -0.000000073 -0.000000682 38 1 0.000000029 -0.000000477 -0.000000174 39 1 0.000001221 -0.000000643 0.000000073 40 1 0.000003359 -0.000000407 0.000001132 41 1 0.000002241 -0.000000620 0.000000680 42 1 -0.000000577 -0.000001806 -0.000000355 43 1 -0.000001703 -0.000001775 -0.000001115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006097 RMS 0.000001741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003679 RMS 0.000000683 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 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -2.03D-09 DEPred=-1.53D-09 R= 1.32D+00 Trust test= 1.32D+00 RLast= 5.41D-04 DXMaxT set to 1.56D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 ITU= -1 -1 1 0 Eigenvalues --- 0.00088 0.00352 0.00533 0.00608 0.01143 Eigenvalues --- 0.01172 0.01419 0.01555 0.01614 0.01839 Eigenvalues --- 0.01861 0.01914 0.01949 0.02072 0.02118 Eigenvalues --- 0.02124 0.02182 0.02187 0.02192 0.02223 Eigenvalues --- 0.02225 0.02232 0.02253 0.02255 0.02260 Eigenvalues --- 0.02283 0.02351 0.02356 0.02485 0.02506 Eigenvalues --- 0.02545 0.02608 0.03609 0.04617 0.05376 Eigenvalues --- 0.05540 0.06179 0.06424 0.06921 0.07602 Eigenvalues --- 0.07938 0.08368 0.09172 0.12027 0.12758 Eigenvalues --- 0.15587 0.15867 0.15963 0.15974 0.15996 Eigenvalues --- 0.16002 0.16007 0.16031 0.16064 0.16092 Eigenvalues --- 0.16240 0.16529 0.19878 0.21839 0.22054 Eigenvalues --- 0.22646 0.23005 0.23282 0.23631 0.23797 Eigenvalues --- 0.24039 0.24124 0.24611 0.24924 0.24999 Eigenvalues --- 0.25101 0.25326 0.25786 0.25883 0.26630 Eigenvalues --- 0.28272 0.28408 0.32828 0.34183 0.34828 Eigenvalues --- 0.34946 0.35492 0.35514 0.35777 0.35815 Eigenvalues --- 0.35876 0.35920 0.35949 0.36094 0.36217 Eigenvalues --- 0.36329 0.36526 0.36810 0.38963 0.40335 Eigenvalues --- 0.41299 0.41497 0.42268 0.42818 0.42961 Eigenvalues --- 0.43972 0.45342 0.46108 0.46362 0.46965 Eigenvalues --- 0.46992 0.47259 0.47438 0.48884 0.49767 Eigenvalues --- 0.50281 0.52149 0.52509 0.52650 0.54112 Eigenvalues --- 0.54607 0.54765 0.56364 0.56932 0.57771 Eigenvalues --- 0.60659 0.68095 1.29063 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-2.98582324D-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= 8.82322178D-04 Quartic linear search produced a step of 0.16524. Iteration 1 RMS(Cart)= 0.00004434 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 3.33857 0.00000 -0.00000 0.00000 0.00000 3.33857 R2 3.16844 0.00000 0.00000 0.00000 0.00001 3.16845 R3 2.54961 -0.00000 0.00000 -0.00000 -0.00000 2.54961 R4 2.60348 0.00000 -0.00000 0.00000 -0.00000 2.60348 R5 1.82366 0.00000 0.00000 0.00000 0.00000 1.82366 R6 2.66044 -0.00000 -0.00000 -0.00000 -0.00001 2.66043 R7 2.56481 -0.00000 -0.00000 -0.00000 -0.00000 2.56480 R8 2.49037 -0.00000 -0.00000 -0.00000 -0.00001 2.49036 R9 2.55377 -0.00000 -0.00000 -0.00000 -0.00000 2.55377 R10 2.48893 -0.00000 0.00000 -0.00000 0.00000 2.48893 R11 2.53971 0.00000 0.00000 0.00001 0.00001 2.53972 R12 2.71946 -0.00000 -0.00000 -0.00000 -0.00001 2.71945 R13 2.53348 0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.51834 -0.00000 -0.00000 -0.00000 -0.00000 2.51833 R15 2.19015 0.00000 -0.00000 0.00000 -0.00000 2.19015 R16 2.03587 -0.00000 -0.00000 -0.00000 -0.00000 2.03587 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92227 0.00000 0.00000 0.00001 0.00001 2.92227 R19 2.04700 -0.00000 -0.00000 -0.00000 -0.00000 2.04700 R20 2.05588 -0.00000 0.00000 -0.00000 -0.00000 2.05588 R21 2.93881 0.00000 0.00000 0.00000 0.00000 2.93882 R22 2.78266 0.00000 -0.00000 0.00001 0.00001 2.78266 R23 2.63450 -0.00000 0.00000 -0.00000 -0.00000 2.63450 R24 2.62787 -0.00000 -0.00000 -0.00000 -0.00000 2.62786 R25 2.61310 -0.00000 -0.00000 -0.00000 -0.00000 2.61310 R26 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R27 2.63003 0.00000 0.00000 0.00000 0.00000 2.63003 R28 2.61775 -0.00000 -0.00000 -0.00000 -0.00000 2.61775 R29 2.05252 -0.00000 -0.00000 -0.00000 -0.00000 2.05252 R30 2.58171 -0.00000 0.00000 -0.00000 0.00000 2.58171 R31 2.60114 -0.00000 0.00000 -0.00000 -0.00000 2.60113 R32 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04223 R33 2.65334 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R34 2.03616 -0.00000 -0.00000 -0.00000 -0.00000 2.03616 R35 2.77324 0.00000 0.00000 0.00000 0.00000 2.77324 R36 2.64014 0.00000 0.00000 -0.00000 0.00000 2.64014 R37 2.64207 0.00000 0.00000 0.00000 0.00000 2.64207 R38 2.61230 -0.00000 -0.00000 -0.00000 -0.00000 2.61230 R39 2.04110 -0.00000 0.00000 0.00000 0.00000 2.04110 R40 2.64057 0.00000 0.00000 0.00000 0.00000 2.64058 R41 2.04052 -0.00000 0.00000 -0.00000 0.00000 2.04052 R42 2.64229 0.00000 -0.00000 0.00000 -0.00000 2.64229 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61005 -0.00000 -0.00000 -0.00000 -0.00000 2.61004 R45 2.04086 0.00000 0.00000 0.00000 0.00000 2.04086 R46 2.04025 -0.00000 -0.00000 -0.00000 -0.00000 2.04025 A1 1.55281 -0.00000 0.00000 -0.00000 -0.00000 1.55281 A2 1.90711 0.00000 0.00000 0.00000 0.00000 1.90711 A3 1.78887 -0.00000 -0.00000 -0.00000 -0.00000 1.78886 A4 1.78510 -0.00000 -0.00000 -0.00000 -0.00000 1.78510 A5 1.91589 -0.00000 0.00000 -0.00000 -0.00000 1.91589 A6 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A7 2.25339 0.00000 -0.00000 0.00000 0.00000 2.25340 A8 1.95723 0.00000 -0.00000 -0.00000 -0.00000 1.95723 A9 2.01034 0.00000 0.00000 0.00000 0.00000 2.01034 A10 2.15090 -0.00000 -0.00000 0.00000 0.00000 2.15090 A11 2.12192 -0.00000 -0.00000 -0.00000 -0.00000 2.12192 A12 1.92446 0.00000 -0.00000 0.00000 0.00000 1.92446 A13 2.21970 -0.00000 -0.00000 -0.00000 -0.00000 2.21970 A14 2.13902 0.00000 0.00000 0.00000 0.00000 2.13902 A15 1.92989 0.00000 0.00000 0.00000 0.00000 1.92989 A16 1.87877 0.00000 0.00000 0.00000 0.00000 1.87877 A17 1.91740 0.00000 -0.00000 0.00000 0.00000 1.91740 A18 1.92799 -0.00000 -0.00000 -0.00001 -0.00001 1.92798 A19 1.88827 -0.00000 -0.00000 -0.00000 -0.00001 1.88826 A20 1.92181 0.00000 0.00000 0.00000 0.00000 1.92181 A21 1.83125 0.00000 0.00000 0.00000 0.00000 1.83126 A22 1.95282 -0.00000 0.00000 -0.00000 -0.00000 1.95281 A23 1.95658 0.00000 0.00000 -0.00000 0.00000 1.95658 A24 1.91922 0.00000 0.00000 -0.00000 -0.00000 1.91922 A25 1.94802 -0.00000 -0.00000 -0.00000 -0.00000 1.94802 A26 1.85765 0.00000 -0.00000 0.00001 0.00001 1.85765 A27 2.09243 -0.00000 -0.00000 -0.00001 -0.00001 2.09242 A28 2.12566 0.00000 -0.00000 0.00000 0.00000 2.12566 A29 2.06198 0.00000 0.00000 0.00000 0.00001 2.06198 A30 2.06488 -0.00000 -0.00000 -0.00000 -0.00000 2.06487 A31 2.13966 0.00000 0.00001 0.00000 0.00001 2.13967 A32 2.07712 0.00000 -0.00000 0.00000 -0.00000 2.07712 A33 2.06157 0.00000 -0.00000 0.00000 -0.00000 2.06157 A34 2.08879 -0.00000 -0.00000 -0.00000 -0.00000 2.08879 A35 2.13194 0.00000 0.00000 0.00000 0.00000 2.13195 A36 2.08780 -0.00000 -0.00000 -0.00000 -0.00000 2.08780 A37 2.05453 0.00000 0.00000 0.00000 0.00000 2.05453 A38 2.14005 -0.00000 -0.00000 -0.00000 -0.00000 2.14004 A39 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 A40 2.03361 0.00000 0.00000 0.00000 0.00000 2.03362 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.16342 -0.00000 -0.00000 -0.00000 -0.00000 2.16342 A43 2.22609 0.00000 -0.00000 -0.00000 -0.00000 2.22609 A44 2.04279 -0.00000 0.00000 -0.00000 -0.00000 2.04279 A45 2.01428 0.00000 -0.00000 0.00000 0.00000 2.01428 A46 1.96826 -0.00000 0.00000 0.00000 0.00000 1.96826 A47 2.19335 0.00000 0.00000 0.00000 0.00000 2.19335 A48 2.12024 -0.00000 -0.00000 -0.00000 -0.00000 2.12024 A49 1.95338 -0.00000 -0.00000 -0.00000 -0.00000 1.95338 A50 2.10017 0.00000 0.00000 0.00000 0.00000 2.10018 A51 2.22961 0.00000 0.00000 -0.00000 -0.00000 2.22961 A52 1.99306 0.00000 0.00000 0.00000 0.00001 1.99307 A53 2.10157 -0.00000 -0.00000 0.00000 0.00000 2.10157 A54 2.18851 -0.00000 -0.00000 -0.00000 -0.00001 2.18851 A55 2.12086 0.00000 -0.00000 0.00000 0.00000 2.12086 A56 2.07866 -0.00000 0.00000 -0.00000 -0.00000 2.07866 A57 2.08367 -0.00000 -0.00000 -0.00000 -0.00000 2.08367 A58 2.10324 0.00000 0.00000 0.00000 0.00000 2.10324 A59 2.10828 -0.00000 -0.00000 -0.00000 -0.00000 2.10828 A60 2.07166 -0.00000 -0.00000 0.00000 0.00000 2.07166 A61 2.08848 0.00000 -0.00000 0.00000 0.00000 2.08848 A62 2.09983 0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09488 -0.00000 -0.00000 -0.00000 -0.00000 2.09488 A64 2.09907 -0.00000 -0.00000 -0.00000 -0.00000 2.09907 A65 2.09150 0.00000 0.00000 0.00000 0.00000 2.09150 A66 2.09262 0.00000 -0.00000 0.00000 0.00000 2.09262 A67 2.08761 0.00000 0.00000 0.00000 0.00000 2.08761 A68 2.09417 -0.00000 -0.00000 -0.00000 -0.00000 2.09416 A69 2.10141 -0.00000 -0.00000 -0.00000 -0.00000 2.10141 A70 2.10431 0.00000 -0.00000 -0.00000 -0.00000 2.10431 A71 2.07959 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09929 0.00000 0.00000 0.00000 0.00000 2.09930 A73 3.14200 -0.00000 -0.00000 -0.00000 -0.00000 3.14200 A74 3.14127 -0.00000 -0.00000 -0.00001 -0.00001 3.14126 D1 -0.00595 0.00000 0.00000 0.00000 0.00000 -0.00594 D2 3.08046 0.00000 0.00000 -0.00001 -0.00000 3.08046 D3 0.00232 -0.00000 -0.00000 -0.00000 -0.00001 0.00231 D4 3.13792 -0.00000 0.00000 -0.00000 -0.00000 3.13791 D5 -2.84937 0.00000 0.00002 -0.00001 0.00001 -2.84936 D6 -0.76894 0.00000 0.00002 -0.00001 0.00001 -0.76893 D7 1.31655 0.00000 0.00002 -0.00000 0.00001 1.31656 D8 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00314 D9 3.13666 0.00000 -0.00000 -0.00000 -0.00000 3.13666 D10 -0.01124 0.00000 -0.00000 0.00001 0.00000 -0.01123 D11 3.13335 0.00000 0.00000 0.00001 0.00001 3.13336 D12 -0.01275 0.00000 -0.00000 0.00001 0.00000 -0.01274 D13 -3.04146 0.00000 0.00001 0.00001 0.00003 -3.04144 D14 0.00594 0.00000 -0.00000 -0.00000 -0.00000 0.00594 D15 -3.12773 -0.00000 0.00000 -0.00000 -0.00000 -3.12773 D16 0.01588 -0.00000 0.00000 -0.00001 -0.00001 0.01588 D17 -3.12854 -0.00000 -0.00000 -0.00001 -0.00001 -3.12855 D18 3.03237 -0.00000 -0.00001 -0.00002 -0.00003 3.03234 D19 -0.11205 -0.00000 -0.00002 -0.00002 -0.00003 -0.11209 D20 1.76027 -0.00000 -0.00002 -0.00001 -0.00002 1.76025 D21 -0.34722 -0.00000 -0.00002 -0.00000 -0.00002 -0.34724 D22 -2.43992 -0.00000 -0.00002 -0.00001 -0.00003 -2.43995 D23 -1.24428 -0.00000 -0.00000 0.00000 0.00000 -1.24428 D24 2.93141 0.00000 -0.00000 0.00001 0.00000 2.93141 D25 0.83871 -0.00000 -0.00001 0.00000 -0.00000 0.83871 D26 0.00804 -0.00000 -0.00000 0.00000 -0.00000 0.00804 D27 -3.08098 0.00000 -0.00000 0.00001 0.00001 -3.08098 D28 -0.00635 -0.00000 0.00000 -0.00001 -0.00000 -0.00635 D29 -3.13879 0.00000 0.00000 -0.00000 0.00000 -3.13879 D30 1.21141 -0.00000 0.00001 -0.00001 -0.00000 1.21141 D31 -0.89141 0.00000 0.00000 -0.00000 0.00000 -0.89141 D32 -2.94890 0.00000 0.00001 -0.00001 -0.00000 -2.94890 D33 -2.99385 -0.00000 0.00001 -0.00001 0.00000 -2.99384 D34 1.18652 0.00000 0.00001 -0.00000 0.00001 1.18652 D35 -0.87097 0.00000 0.00001 -0.00001 0.00000 -0.87097 D36 -0.88909 -0.00000 0.00001 -0.00001 0.00000 -0.88909 D37 -2.99191 0.00000 0.00001 -0.00000 0.00000 -2.99191 D38 1.23379 -0.00000 0.00001 -0.00001 0.00000 1.23379 D39 -0.06904 -0.00000 0.00000 -0.00002 -0.00001 -0.06906 D40 -3.12420 0.00000 0.00000 -0.00000 -0.00000 -3.12421 D41 1.95869 -0.00000 0.00001 -0.00002 -0.00001 1.95868 D42 -1.09647 0.00000 0.00001 -0.00000 0.00000 -1.09647 D43 -2.21182 0.00000 0.00000 -0.00002 -0.00002 -2.21184 D44 1.01620 0.00000 0.00000 -0.00000 -0.00000 1.01620 D45 0.10714 0.00000 -0.00002 0.00003 0.00001 0.10714 D46 -3.02569 0.00000 -0.00002 0.00003 0.00001 -3.02568 D47 -1.94152 0.00000 -0.00003 0.00003 0.00001 -1.94151 D48 1.20884 0.00000 -0.00002 0.00003 0.00001 1.20885 D49 2.24755 -0.00000 -0.00002 0.00003 0.00001 2.24756 D50 -0.88527 -0.00000 -0.00002 0.00003 0.00001 -0.88526 D51 -3.08675 0.00000 -0.00000 0.00003 0.00002 -3.08673 D52 -0.00506 -0.00000 -0.00001 0.00001 0.00000 -0.00506 D53 -0.02847 0.00000 -0.00000 0.00001 0.00001 -0.02846 D54 3.05323 -0.00000 -0.00001 -0.00000 -0.00001 3.05322 D55 0.03890 -0.00000 0.00000 -0.00002 -0.00002 0.03888 D56 3.13431 -0.00000 0.00000 -0.00004 -0.00004 3.13427 D57 -3.01771 0.00000 0.00000 -0.00001 -0.00001 -3.01772 D58 0.07770 -0.00000 0.00000 -0.00003 -0.00002 0.07768 D59 3.13591 0.00000 0.00000 0.00001 0.00001 3.13592 D60 -0.05090 0.00000 -0.00000 0.00001 0.00001 -0.05089 D61 0.05202 0.00000 0.00000 0.00002 0.00003 0.05205 D62 -3.13479 0.00000 0.00000 0.00003 0.00003 -3.13476 D63 -3.10156 -0.00000 0.00000 -0.00002 -0.00002 -3.10158 D64 0.08208 -0.00000 0.00000 -0.00002 -0.00002 0.08206 D65 0.08594 -0.00000 0.00000 -0.00002 -0.00002 0.08591 D66 -3.01361 -0.00000 0.00000 -0.00002 -0.00002 -3.01363 D67 -0.03783 0.00000 0.00000 0.00001 0.00001 -0.03782 D68 3.05957 0.00000 -0.00000 0.00001 0.00001 3.05958 D69 3.05048 -0.00000 -0.00000 -0.00000 -0.00000 3.05048 D70 -0.04365 0.00000 -0.00000 0.00002 0.00002 -0.04363 D71 0.08513 0.00000 0.00001 0.00001 0.00002 0.08515 D72 -3.11613 0.00000 0.00001 -0.00000 0.00001 -3.11612 D73 -3.06510 0.00000 0.00000 0.00001 0.00001 -3.06509 D74 0.01682 0.00000 0.00001 -0.00000 0.00000 0.01682 D75 0.00173 0.00000 0.00000 0.00001 0.00001 0.00174 D76 3.13365 0.00000 -0.00000 0.00000 0.00000 3.13365 D77 -3.13332 -0.00000 -0.00000 0.00001 0.00000 -3.13331 D78 -0.00140 -0.00000 -0.00000 0.00000 -0.00000 -0.00140 D79 -3.08868 -0.00000 -0.00001 0.00006 0.00005 -3.08863 D80 0.05397 -0.00000 -0.00001 0.00006 0.00005 0.05401 D81 0.06315 0.00000 -0.00001 0.00007 0.00005 0.06320 D82 -3.07739 0.00000 -0.00001 0.00006 0.00005 -3.07734 D83 -3.13849 0.00000 0.00000 -0.00000 0.00000 -3.13849 D84 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D85 0.00205 0.00000 -0.00000 0.00000 0.00000 0.00205 D86 -3.13503 0.00000 -0.00000 0.00001 0.00001 -3.13502 D87 3.13866 -0.00000 -0.00000 0.00000 -0.00000 3.13866 D88 -0.00152 -0.00000 -0.00000 0.00000 -0.00000 -0.00152 D89 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D90 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D91 -0.00063 -0.00000 0.00000 -0.00000 -0.00000 -0.00063 D92 -3.14097 0.00000 -0.00000 0.00000 0.00000 -3.14097 D93 3.13654 -0.00000 0.00000 -0.00001 -0.00000 3.13654 D94 -0.00380 0.00000 0.00000 -0.00000 -0.00000 -0.00380 D95 -0.00096 0.00000 -0.00000 0.00000 -0.00000 -0.00096 D96 3.14090 0.00000 -0.00000 0.00000 0.00000 3.14090 D97 3.13939 0.00000 0.00000 -0.00000 -0.00000 3.13939 D98 -0.00194 0.00000 -0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D103 0.00035 0.00000 -0.00000 0.00000 0.00000 0.00035 D104 3.14051 0.00000 -0.00000 0.00000 0.00000 3.14051 D105 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D106 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000225 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.587154D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232937 5.345031 7.761922 2 9 0 -0.190457 7.365014 1.404018 3 9 0 2.984899 10.101591 4.850518 4 8 0 2.750371 5.900379 5.089292 5 1 0 1.807427 5.708623 5.015875 6 7 0 4.881632 6.221674 1.538624 7 7 0 4.823788 8.230797 2.567320 8 7 0 4.701890 7.230197 3.467439 9 7 0 1.897449 7.717780 8.766767 10 7 0 -0.126037 9.166906 15.928905 11 6 0 4.932518 7.573684 1.431058 12 6 0 4.726879 6.044451 2.835293 13 6 0 4.432817 7.515246 4.852097 14 6 0 2.936149 7.293473 5.171716 15 6 0 2.054703 8.057746 4.143393 16 6 0 1.276307 7.346464 3.231399 17 6 0 0.556310 8.057490 2.288975 18 6 0 0.540370 9.448931 2.264232 19 6 0 1.343786 10.158592 3.141630 20 6 0 2.091767 9.443517 4.033623 21 6 0 2.580897 7.822248 6.499311 22 6 0 2.227397 7.106036 7.620348 23 6 0 1.797204 5.503446 9.373216 24 6 0 1.660079 6.849270 9.749258 25 6 0 1.279790 7.324115 11.084761 26 6 0 1.086597 6.437886 12.147383 27 6 0 0.724947 6.907750 13.396135 28 6 0 0.552489 8.280016 13.595340 29 6 0 0.745319 9.175276 12.538739 30 6 0 1.106402 8.695432 11.294949 31 6 0 0.178108 8.769350 14.883596 32 1 0 5.059962 8.086993 0.492484 33 1 0 4.632907 5.108125 3.356920 34 1 0 1.257832 6.267818 3.199696 35 1 0 -0.142480 9.934083 1.572812 36 1 0 2.587538 8.896365 6.618263 37 1 0 1.651062 4.629207 9.985856 38 1 0 1.220311 5.374673 12.012019 39 1 0 0.577014 6.220020 14.215342 40 1 0 0.611149 10.235008 12.697862 41 1 0 1.257117 9.376941 10.471246 42 1 0 4.710453 8.546173 5.035080 43 1 0 5.017397 6.852187 5.486291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097612 0.000000 3 F 5.627307 5.426795 0.000000 4 O 2.778327 4.937091 4.214522 0.000000 5 H 2.802504 4.447547 4.551039 0.965041 0.000000 6 N 6.820083 5.201099 5.442426 4.153643 4.669607 7 N 6.482595 5.219722 3.477698 4.011264 4.631977 8 N 5.300204 5.311397 3.620203 2.864829 3.618115 9 N 2.598500 7.661192 4.711911 4.189779 4.256056 10 N 9.320466 14.636369 11.544791 11.680801 11.610005 11 C 7.234256 5.127294 4.677204 4.576503 5.108381 12 C 5.566022 5.288915 4.853453 3.001308 3.659360 13 C 4.244571 5.769444 2.964060 2.344073 3.191141 14 C 3.316640 4.896563 2.826849 1.407841 1.951935 15 C 4.525963 3.608988 2.354271 2.456198 2.518085 16 C 5.044453 2.343301 3.623750 2.777731 2.479711 17 C 6.334166 1.349197 4.078959 4.160386 3.810309 18 C 7.066213 2.369976 3.618089 5.045522 4.813198 19 C 6.731125 3.630052 2.369979 4.889196 4.850771 20 C 5.542357 4.055063 1.377703 3.755265 3.872350 21 C 2.802118 5.818202 2.842031 2.389656 2.695599 22 C 1.766695 6.675016 4.149592 2.851903 2.985368 23 C 1.676672 8.421659 6.558075 4.406596 4.362181 24 C 2.557422 8.563499 6.027470 4.878977 4.871110 25 C 3.983281 9.791838 7.034739 6.335242 6.302349 26 C 4.662692 10.858652 8.382751 7.271431 7.204848 27 C 6.038252 12.035694 9.398701 8.609343 8.534544 28 C 6.742908 12.248164 9.257789 9.101989 9.044012 29 C 6.300934 11.319662 8.061174 8.380898 8.351003 30 C 4.997654 10.063914 6.858332 7.001795 6.988507 31 C 8.164957 13.557545 10.503123 10.525014 10.459190 32 H 8.267718 5.377643 5.230388 5.589824 6.057780 33 H 5.021954 5.672055 5.466395 2.678194 3.331076 34 H 4.755657 2.554572 4.517277 2.435828 1.978196 35 H 8.062697 2.575055 4.533423 6.083172 5.788897 36 H 3.747755 6.103331 2.176094 3.367521 3.652112 37 H 2.407669 9.193681 7.622192 5.176940 5.088252 38 H 4.369167 10.884916 8.760401 7.109262 7.028674 39 H 6.719697 12.885265 10.419426 9.386717 9.295464 40 H 7.134814 11.680340 8.199591 9.014190 8.996231 41 H 4.954691 9.399890 5.924772 6.578884 6.597005 42 H 4.880682 6.212782 2.330435 3.293187 4.059510 43 H 3.899131 6.636993 3.885085 2.490572 3.439903 6 7 8 9 10 6 N 0.000000 7 N 2.257905 0.000000 8 N 2.183977 1.351396 0.000000 9 N 7.961767 6.874576 6.015439 0.000000 10 N 15.518741 14.279671 13.503623 7.582260 0.000000 11 C 1.357236 1.317084 2.077984 7.940090 15.437450 12 C 1.317843 2.204837 1.343959 6.781451 14.308849 13 C 3.585229 2.425918 1.439073 4.668378 12.091600 14 C 4.258288 3.350319 2.454874 3.766076 11.340363 15 C 4.259990 3.190891 2.854707 4.638523 12.036783 16 C 4.138720 3.715867 3.435674 5.582472 12.903768 17 C 4.758325 4.280056 4.388511 6.623885 13.701974 18 C 5.457862 4.463562 4.867108 6.864511 13.683820 19 C 5.530398 4.019532 4.467495 6.156807 12.909617 20 C 4.938485 3.329366 3.468730 5.041684 12.103425 21 C 5.697687 4.545110 3.747184 2.370521 9.902163 22 C 6.694358 5.791323 4.835823 1.340662 8.877948 23 C 8.450466 7.932142 6.804195 2.298065 7.752215 24 C 8.842330 7.968558 6.989919 1.332645 6.837373 25 C 10.262426 9.269779 8.351239 2.430961 5.370097 26 C 11.269198 10.438330 9.436076 3.704615 4.818499 27 C 12.583692 11.653934 10.700423 4.843754 3.498983 28 C 12.974693 11.826396 10.995182 5.043822 2.586985 29 C 12.117565 10.814581 10.085944 4.204696 3.500365 30 C 10.749777 9.497702 8.737525 2.823696 4.818168 31 C 14.377137 13.174332 12.375873 6.440305 1.158976 32 H 2.146072 2.093180 3.116517 8.865753 16.320045 33 H 2.146639 3.226606 2.126068 6.599961 14.041939 34 H 3.986629 4.119372 3.586000 5.788245 13.128311 35 H 6.246987 5.343599 5.862468 7.799122 14.376586 36 H 6.182198 4.674819 4.144188 2.545851 9.701790 37 H 9.183043 8.835854 7.652612 3.329590 7.685611 38 H 11.127205 10.504515 9.411387 4.059597 5.615663 39 H 13.387641 12.560045 11.556491 5.802913 3.480619 40 H 12.604462 11.153075 10.533934 4.841953 3.481942 41 H 10.143203 8.746819 8.094954 2.463349 5.634116 42 H 4.202119 2.490411 2.046793 4.746021 11.935341 43 H 4.000007 3.233952 2.078028 4.609213 11.868488 11 12 13 14 15 11 C 0.000000 12 C 2.086316 0.000000 13 C 3.457835 2.513405 0.000000 14 C 4.249297 3.197755 1.546401 0.000000 15 C 3.984080 3.592354 2.540078 1.555155 0.000000 16 C 4.081756 3.709256 3.552282 2.553960 1.394116 17 C 4.485676 4.663093 4.678775 3.815436 2.384125 18 C 4.847855 5.426182 5.058392 4.340417 2.785651 19 C 4.742025 5.335289 4.410792 3.855616 2.433615 20 C 4.282462 4.464690 3.141440 2.575058 1.390605 21 C 5.592771 4.603350 2.497434 1.472521 2.425425 22 C 6.770796 5.501919 3.562940 2.556024 3.608987 23 C 8.786008 7.184714 5.606631 4.706803 5.825959 24 C 8.968059 7.606307 5.666903 4.772794 5.748205 25 C 10.324664 9.031815 6.987433 6.140731 7.022912 26 C 11.442061 10.006071 8.098092 7.267242 8.223444 27 C 12.700794 11.326611 9.333699 8.525214 9.418279 28 C 12.948100 11.755930 9.596151 8.809798 9.573158 29 C 11.978243 10.945855 8.685494 7.912898 8.570017 30 C 10.639258 9.576080 7.346306 6.542740 7.242283 31 C 14.317988 13.163509 10.968422 10.203216 10.926113 32 H 1.077335 3.125969 4.441445 5.199564 4.728803 33 H 3.142880 1.075933 2.840744 3.308810 3.995741 34 H 4.282135 3.495278 3.790387 2.785243 2.174721 35 H 5.598855 6.358753 6.126812 5.422443 3.867317 36 H 5.844271 5.198178 2.903771 2.187074 2.666866 37 H 9.624057 7.911644 6.513284 5.650284 6.786176 38 H 11.426848 9.846670 8.134293 7.308601 8.355260 39 H 13.573531 12.114360 10.208584 9.407710 10.344320 40 H 12.357093 11.479123 9.141022 8.408396 8.944454 41 H 9.923976 9.025104 6.717575 5.936751 6.512921 42 H 3.739521 3.331357 1.083224 2.176254 2.843708 43 H 4.119791 2.786508 1.087926 2.150647 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391753 0.000000 19 C 2.814370 2.400369 1.385252 0.000000 20 C 2.388759 2.706011 2.353212 1.366184 0.000000 21 C 3.550715 4.677737 4.974509 4.273519 2.991216 22 C 4.497249 5.667569 6.084669 5.491610 4.283317 23 C 6.433503 7.632131 8.227037 7.791574 6.642452 24 C 6.548051 7.637665 8.002350 7.396783 6.291658 25 C 7.853395 8.855909 9.102930 8.433960 7.407410 26 C 8.964166 10.004626 10.346083 9.747481 8.710757 27 C 10.189128 11.167782 11.419761 10.775241 9.795659 28 C 10.431046 11.308556 11.391248 10.650599 9.754463 29 C 9.500163 10.312266 10.280194 9.467351 8.615212 30 C 8.177372 9.045283 9.079758 8.286965 7.365964 31 C 11.790010 12.620391 12.642840 11.881185 11.038048 32 H 4.729280 4.848828 5.041893 5.011932 4.815600 33 H 4.036419 5.143725 6.065099 6.030911 5.070596 34 H 1.079269 2.127080 3.392539 3.892156 3.387616 35 H 3.385209 2.126687 1.086148 2.172690 3.359778 36 H 3.948718 4.855135 4.842914 3.902193 2.688034 37 H 7.290173 8.496681 9.169889 8.804087 7.668173 38 H 8.999466 10.108214 10.586843 10.078935 8.998318 39 H 11.063675 12.067103 12.379671 11.778259 10.786696 40 H 9.919680 10.634356 10.463440 9.584580 8.825402 41 H 7.519215 8.317550 8.238567 7.371686 6.491846 42 H 4.060287 5.003680 5.087452 4.185630 2.943749 43 H 4.395976 5.619331 6.096599 5.470390 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774963 2.413692 0.000000 24 C 3.515217 2.218116 1.404084 0.000000 25 C 4.792429 3.598289 2.551851 1.467538 0.000000 26 C 6.004174 4.716132 3.012332 2.499824 1.397101 27 C 7.200489 5.971297 4.393823 3.765316 2.413226 28 C 7.394431 6.315384 5.204324 4.250428 2.783113 29 C 6.455596 5.537949 4.960779 3.745436 2.413815 30 C 5.092615 4.157583 3.789332 2.470633 1.398124 31 C 8.773062 7.727935 6.606957 5.678412 4.211122 32 H 6.503678 7.732538 9.807533 9.938764 11.272446 33 H 4.631613 5.287244 6.662831 7.261631 8.710542 34 H 3.879976 4.602698 6.244000 6.587614 7.955533 35 H 6.012239 7.084268 9.178192 8.922980 9.965539 36 H 1.080704 2.083064 4.441429 3.854077 4.912411 37 H 4.818309 3.473108 1.077488 2.232653 2.933934 38 H 6.183184 4.826864 2.704195 2.736406 2.159553 39 H 8.131409 6.855855 5.044653 4.638415 3.393149 40 H 6.937100 6.179310 5.903192 4.610612 3.394476 41 H 4.466064 3.771747 4.062182 2.659467 2.142664 42 H 2.683850 3.863052 6.046869 5.865811 7.061269 43 H 2.811363 3.521751 5.224646 5.426276 6.747984 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398241 0.000000 30 C 2.413203 2.785013 2.402330 1.381176 0.000000 31 C 3.707821 2.444817 1.428010 2.446397 3.707503 32 H 12.423521 13.663352 13.857829 12.841837 11.519292 33 H 9.571668 10.922300 11.468913 10.768513 9.397729 34 H 8.950941 10.230389 10.612062 9.794576 8.452772 35 H 11.205159 12.235281 12.155662 11.027944 9.879975 36 H 6.234430 7.305025 7.293896 6.206738 4.909738 37 H 2.874394 4.204694 5.250109 5.291911 4.306340 38 H 1.080104 2.124026 3.375486 3.866217 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864792 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387707 3.864594 3.385219 2.139424 1.079656 42 H 8.256032 9.406164 9.520376 8.510168 7.224778 43 H 7.745513 8.999658 9.366470 8.566470 7.241128 31 32 33 34 35 31 C 0.000000 32 H 15.211910 0.000000 33 H 12.888525 4.154639 0.000000 34 H 11.997374 5.009449 3.572218 0.000000 35 H 13.365491 5.625322 7.019774 4.248425 0.000000 36 H 8.610297 6.655309 5.400987 4.512647 5.829789 37 H 6.580139 10.663068 7.284474 6.992256 10.106325 38 H 4.566834 12.441836 9.307395 8.857548 11.472683 39 H 2.665478 14.556760 11.644394 11.036769 13.196421 40 H 2.667041 13.167276 11.389147 10.313678 11.154607 41 H 4.582822 10.756453 8.957254 7.908355 9.025043 42 H 10.843672 4.579103 3.826540 4.525497 6.120830 43 H 10.742605 5.144383 2.779174 4.438956 7.172010 36 37 38 39 40 36 H 0.000000 37 H 5.516005 0.000000 38 H 6.585152 2.201500 0.000000 39 H 8.301846 4.644655 2.446033 0.000000 40 H 6.531432 6.313589 4.946141 4.292323 0.000000 41 H 4.104443 4.788713 4.288763 4.944386 2.472119 42 H 2.671305 7.015175 8.421234 10.333127 8.852948 43 H 3.371088 6.043172 7.693245 9.813917 9.103035 41 42 43 41 H 0.000000 42 H 6.493659 0.000000 43 H 6.735270 1.779718 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): 0.3356620 0.0584121 0.0556084 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 2821.9869292729 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 = 2821.9517392050 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= -0.000038 0.000025 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2897. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3190 992. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2941. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3190 992. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.77D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000000927 -0.000000726 -0.000000335 2 9 -0.000001713 0.000003017 0.000000964 3 9 0.000001376 0.000000700 0.000000815 4 8 -0.000002025 0.000000192 -0.000000201 5 1 -0.000001121 0.000000755 -0.000000704 6 7 -0.000002348 -0.000000810 0.000000166 7 7 -0.000001790 -0.000000794 -0.000001219 8 7 -0.000000159 -0.000000317 0.000000566 9 7 0.000000645 -0.000000879 0.000000290 10 7 0.000003393 -0.000000617 0.000001474 11 6 -0.000001233 0.000000144 -0.000000852 12 6 -0.000003166 -0.000001296 -0.000002747 13 6 -0.000000564 -0.000001085 -0.000001626 14 6 0.000000271 -0.000000236 -0.000001307 15 6 -0.000001052 0.000001265 0.000000034 16 6 -0.000001314 0.000001550 0.000000572 17 6 -0.000001100 0.000001305 0.000000084 18 6 0.000000030 0.000003127 0.000001358 19 6 0.000000941 0.000001365 0.000001185 20 6 -0.000000537 0.000000030 -0.000000842 21 6 -0.000000399 -0.000000006 0.000001424 22 6 -0.000000651 0.000000660 -0.000000948 23 6 -0.000000962 -0.000000009 0.000000117 24 6 0.000000708 -0.000000458 -0.000000666 25 6 0.000000883 -0.000000949 0.000000662 26 6 0.000000792 -0.000000627 -0.000000210 27 6 0.000001398 -0.000001030 0.000000444 28 6 0.000002075 -0.000000183 0.000001298 29 6 0.000002711 -0.000000332 0.000000510 30 6 0.000001988 -0.000000182 0.000000793 31 6 0.000003574 -0.000001086 -0.000000015 32 1 -0.000001554 -0.000000211 -0.000000577 33 1 -0.000002409 -0.000000596 -0.000001264 34 1 -0.000001676 0.000001588 -0.000000042 35 1 0.000000131 0.000002587 0.000001256 36 1 0.000001037 -0.000000507 0.000000002 37 1 -0.000000961 -0.000000338 -0.000000688 38 1 -0.000000011 -0.000000496 -0.000000166 39 1 0.000001230 -0.000000700 0.000000019 40 1 0.000003418 -0.000000532 0.000001081 41 1 0.000002213 -0.000000384 0.000000712 42 1 0.000000074 -0.000001384 -0.000000396 43 1 -0.000001217 -0.000001512 -0.000001019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003574 RMS 0.000001261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001172 RMS 0.000000257 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 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 DE= -2.82D-10 DEPred=-2.59D-10 R= 1.09D+00 Trust test= 1.09D+00 RLast= 1.63D-04 DXMaxT set to 1.56D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 ITU= 0 -1 -1 1 0 Eigenvalues --- 0.00093 0.00344 0.00532 0.00619 0.01077 Eigenvalues --- 0.01174 0.01350 0.01520 0.01612 0.01839 Eigenvalues --- 0.01862 0.01879 0.01929 0.02069 0.02118 Eigenvalues --- 0.02124 0.02157 0.02183 0.02187 0.02223 Eigenvalues --- 0.02225 0.02236 0.02253 0.02258 0.02263 Eigenvalues --- 0.02298 0.02351 0.02479 0.02489 0.02504 Eigenvalues --- 0.02567 0.02660 0.03642 0.04597 0.05389 Eigenvalues --- 0.05540 0.06212 0.06385 0.06927 0.07518 Eigenvalues --- 0.07940 0.08360 0.09083 0.12039 0.12777 Eigenvalues --- 0.15610 0.15844 0.15963 0.15976 0.16001 Eigenvalues --- 0.16006 0.16007 0.16035 0.16071 0.16089 Eigenvalues --- 0.16195 0.16951 0.19938 0.22048 0.22250 Eigenvalues --- 0.22498 0.23013 0.23272 0.23634 0.23798 Eigenvalues --- 0.24014 0.24273 0.24488 0.24890 0.25010 Eigenvalues --- 0.25077 0.25422 0.25761 0.25899 0.26776 Eigenvalues --- 0.28287 0.28723 0.32812 0.34241 0.34758 Eigenvalues --- 0.35002 0.35506 0.35549 0.35766 0.35818 Eigenvalues --- 0.35876 0.35925 0.35948 0.36110 0.36195 Eigenvalues --- 0.36321 0.36541 0.36720 0.38509 0.40285 Eigenvalues --- 0.41353 0.41417 0.42246 0.42319 0.42962 Eigenvalues --- 0.43656 0.45308 0.45925 0.46287 0.46759 Eigenvalues --- 0.47023 0.47283 0.47402 0.48655 0.49707 Eigenvalues --- 0.50283 0.52149 0.52503 0.52745 0.54078 Eigenvalues --- 0.54556 0.54959 0.55571 0.56471 0.57532 Eigenvalues --- 0.60911 0.67009 1.29123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-5.36034655D-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= 9.28380577D-04 Quartic linear search produced a step of 0.09567. Iteration 1 RMS(Cart)= 0.00012494 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 3.33857 0.00000 0.00000 -0.00000 -0.00000 3.33857 R2 3.16845 0.00000 0.00000 0.00000 0.00000 3.16845 R3 2.54961 -0.00000 -0.00000 -0.00000 -0.00000 2.54961 R4 2.60348 0.00000 -0.00000 -0.00000 -0.00000 2.60348 R5 1.82366 -0.00000 0.00000 -0.00000 -0.00000 1.82366 R6 2.66043 -0.00000 -0.00000 -0.00000 -0.00000 2.66043 R7 2.56480 0.00000 -0.00000 0.00000 -0.00000 2.56480 R8 2.49036 -0.00000 -0.00000 -0.00000 -0.00000 2.49036 R9 2.55377 0.00000 -0.00000 0.00000 0.00000 2.55377 R10 2.48893 -0.00000 0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 0.00000 0.00000 0.00000 0.00000 2.53972 R12 2.71945 -0.00000 -0.00000 -0.00000 -0.00000 2.71945 R13 2.53348 0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.51833 -0.00000 -0.00000 -0.00000 -0.00000 2.51833 R15 2.19015 0.00000 -0.00000 0.00000 0.00000 2.19015 R16 2.03587 -0.00000 -0.00000 -0.00000 -0.00000 2.03587 R17 2.03322 -0.00000 -0.00000 -0.00000 -0.00000 2.03322 R18 2.92227 -0.00000 0.00000 -0.00000 -0.00000 2.92227 R19 2.04700 -0.00000 -0.00000 -0.00000 -0.00000 2.04700 R20 2.05588 -0.00000 -0.00000 -0.00000 -0.00000 2.05588 R21 2.93882 0.00000 0.00000 0.00000 0.00000 2.93882 R22 2.78266 0.00000 0.00000 0.00000 0.00000 2.78266 R23 2.63450 -0.00000 -0.00000 0.00000 0.00000 2.63450 R24 2.62786 0.00000 -0.00000 -0.00000 -0.00000 2.62786 R25 2.61310 -0.00000 -0.00000 -0.00000 -0.00000 2.61310 R26 2.03952 -0.00000 -0.00000 -0.00000 -0.00000 2.03952 R27 2.63003 0.00000 0.00000 0.00000 0.00000 2.63003 R28 2.61775 -0.00000 -0.00000 -0.00000 -0.00000 2.61775 R29 2.05252 -0.00000 -0.00000 -0.00000 -0.00000 2.05252 R30 2.58171 -0.00000 0.00000 -0.00000 0.00000 2.58171 R31 2.60113 0.00000 -0.00000 0.00000 0.00000 2.60114 R32 2.04223 -0.00000 -0.00000 -0.00000 -0.00000 2.04223 R33 2.65333 -0.00000 -0.00000 -0.00000 -0.00000 2.65333 R34 2.03616 -0.00000 -0.00000 -0.00000 -0.00000 2.03616 R35 2.77324 0.00000 0.00000 0.00000 0.00000 2.77325 R36 2.64014 -0.00000 0.00000 0.00000 0.00000 2.64014 R37 2.64207 0.00000 0.00000 0.00000 0.00000 2.64207 R38 2.61230 0.00000 -0.00000 -0.00000 -0.00000 2.61230 R39 2.04110 -0.00000 0.00000 -0.00000 -0.00000 2.04110 R40 2.64058 0.00000 0.00000 0.00000 0.00000 2.64058 R41 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R42 2.64229 0.00000 -0.00000 0.00000 0.00000 2.64229 R43 2.69855 -0.00000 -0.00000 -0.00000 -0.00000 2.69855 R44 2.61004 -0.00000 -0.00000 -0.00000 -0.00000 2.61004 R45 2.04086 -0.00000 0.00000 0.00000 0.00000 2.04086 R46 2.04025 -0.00000 -0.00000 -0.00000 -0.00000 2.04025 A1 1.55281 0.00000 -0.00000 0.00000 0.00000 1.55281 A2 1.90711 0.00000 0.00000 0.00000 0.00000 1.90712 A3 1.78886 0.00000 -0.00000 -0.00000 -0.00000 1.78886 A4 1.78510 0.00000 -0.00000 -0.00000 -0.00000 1.78509 A5 1.91589 -0.00000 -0.00000 -0.00000 -0.00000 1.91589 A6 2.10724 -0.00000 -0.00000 -0.00000 -0.00000 2.10724 A7 2.25340 0.00000 0.00000 -0.00000 -0.00000 2.25339 A8 1.95723 0.00000 -0.00000 0.00000 0.00000 1.95723 A9 2.01034 -0.00000 0.00000 0.00000 0.00000 2.01034 A10 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 -0.00000 -0.00000 -0.00000 -0.00000 2.12192 A12 1.92446 -0.00000 0.00000 0.00000 0.00000 1.92446 A13 2.21970 0.00000 -0.00000 -0.00000 -0.00000 2.21969 A14 2.13902 -0.00000 0.00000 0.00000 0.00000 2.13902 A15 1.92989 -0.00000 0.00000 -0.00000 -0.00000 1.92989 A16 1.87877 0.00000 0.00000 0.00000 0.00000 1.87878 A17 1.91740 0.00000 0.00000 -0.00000 -0.00000 1.91740 A18 1.92798 0.00000 -0.00000 0.00000 0.00000 1.92798 A19 1.88826 -0.00000 -0.00000 -0.00000 -0.00000 1.88826 A20 1.92181 -0.00000 0.00000 0.00000 0.00000 1.92181 A21 1.83126 -0.00000 0.00000 0.00000 0.00000 1.83126 A22 1.95281 0.00000 -0.00000 0.00000 0.00000 1.95281 A23 1.95658 -0.00000 0.00000 0.00000 0.00000 1.95658 A24 1.91922 -0.00000 -0.00000 0.00000 0.00000 1.91922 A25 1.94802 0.00000 -0.00000 0.00001 0.00001 1.94803 A26 1.85765 -0.00000 0.00000 -0.00001 -0.00001 1.85764 A27 2.09242 -0.00000 -0.00000 -0.00000 -0.00000 2.09242 A28 2.12566 0.00000 0.00000 0.00000 0.00000 2.12566 A29 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 A30 2.06487 0.00000 -0.00000 -0.00000 -0.00000 2.06487 A31 2.13967 -0.00000 0.00000 0.00001 0.00001 2.13967 A32 2.07712 0.00000 -0.00000 -0.00000 -0.00000 2.07712 A33 2.06157 0.00000 -0.00000 -0.00000 -0.00000 2.06157 A34 2.08879 0.00000 -0.00000 -0.00000 -0.00000 2.08879 A35 2.13195 -0.00000 0.00000 0.00000 0.00000 2.13195 A36 2.08780 0.00000 -0.00000 0.00000 -0.00000 2.08780 A37 2.05453 -0.00000 0.00000 -0.00000 0.00000 2.05453 A38 2.14004 0.00000 -0.00000 -0.00000 -0.00000 2.14004 A39 2.05210 -0.00000 0.00000 -0.00000 -0.00000 2.05210 A40 2.03362 0.00000 0.00000 0.00000 0.00000 2.03362 A41 2.08524 -0.00000 -0.00000 -0.00000 -0.00000 2.08524 A42 2.16342 0.00000 -0.00000 0.00000 -0.00000 2.16342 A43 2.22609 0.00000 -0.00000 -0.00000 -0.00000 2.22608 A44 2.04279 -0.00000 -0.00000 -0.00000 -0.00000 2.04279 A45 2.01428 0.00000 0.00000 0.00000 0.00000 2.01429 A46 1.96826 -0.00000 0.00000 -0.00000 -0.00000 1.96826 A47 2.19335 0.00000 0.00000 0.00000 0.00000 2.19335 A48 2.12024 0.00000 -0.00000 0.00000 -0.00000 2.12024 A49 1.95338 -0.00000 -0.00000 -0.00000 -0.00000 1.95338 A50 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10017 A51 2.22961 0.00000 -0.00000 0.00001 0.00001 2.22961 A52 1.99307 0.00000 0.00000 0.00000 0.00000 1.99307 A53 2.10157 0.00000 0.00000 -0.00000 -0.00000 2.10157 A54 2.18851 -0.00000 -0.00000 0.00000 0.00000 2.18851 A55 2.12086 0.00000 0.00000 0.00000 0.00000 2.12087 A56 2.07866 -0.00000 -0.00000 -0.00000 -0.00000 2.07865 A57 2.08367 -0.00000 -0.00000 -0.00000 -0.00000 2.08366 A58 2.10324 0.00000 0.00000 0.00000 0.00000 2.10324 A59 2.10828 0.00000 -0.00000 0.00000 0.00000 2.10828 A60 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07165 A61 2.08848 -0.00000 0.00000 0.00000 0.00000 2.08848 A62 2.09983 0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09488 -0.00000 -0.00000 -0.00000 -0.00000 2.09488 A64 2.09907 -0.00000 -0.00000 -0.00000 -0.00000 2.09907 A65 2.09150 -0.00000 0.00000 0.00000 0.00000 2.09150 A66 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A67 2.08761 -0.00000 0.00000 0.00000 0.00000 2.08761 A68 2.09416 0.00000 -0.00000 -0.00000 -0.00000 2.09416 A69 2.10141 -0.00000 -0.00000 -0.00000 -0.00000 2.10141 A70 2.10431 0.00000 -0.00000 0.00000 0.00000 2.10431 A71 2.07958 -0.00000 -0.00000 -0.00000 -0.00000 2.07958 A72 2.09930 -0.00000 0.00000 0.00000 0.00000 2.09930 A73 3.14200 -0.00000 -0.00000 -0.00000 -0.00000 3.14199 A74 3.14126 -0.00000 -0.00000 -0.00001 -0.00001 3.14125 D1 -0.00594 0.00000 0.00000 0.00001 0.00001 -0.00593 D2 3.08046 0.00000 -0.00000 0.00001 0.00000 3.08046 D3 0.00231 -0.00000 -0.00000 -0.00000 -0.00000 0.00231 D4 3.13791 -0.00000 -0.00000 0.00001 0.00001 3.13793 D5 -2.84936 0.00000 0.00000 0.00003 0.00004 -2.84932 D6 -0.76893 0.00000 0.00000 0.00004 0.00004 -0.76889 D7 1.31656 0.00000 0.00000 0.00002 0.00002 1.31659 D8 0.00314 -0.00000 -0.00000 0.00000 0.00000 0.00314 D9 3.13666 0.00000 -0.00000 0.00001 0.00001 3.13667 D10 -0.01123 -0.00000 0.00000 -0.00001 -0.00001 -0.01125 D11 3.13336 0.00000 0.00000 0.00001 0.00001 3.13337 D12 -0.01274 -0.00000 0.00000 -0.00002 -0.00002 -0.01276 D13 -3.04144 -0.00000 0.00000 0.00001 0.00001 -3.04143 D14 0.00594 0.00000 -0.00000 0.00001 0.00001 0.00595 D15 -3.12773 0.00000 -0.00000 0.00001 0.00001 -3.12773 D16 0.01588 0.00000 -0.00000 0.00002 0.00002 0.01590 D17 -3.12855 0.00000 -0.00000 0.00000 -0.00000 -3.12855 D18 3.03234 0.00000 -0.00000 -0.00001 -0.00001 3.03233 D19 -0.11209 -0.00000 -0.00000 -0.00003 -0.00003 -0.11212 D20 1.76025 -0.00000 -0.00000 -0.00004 -0.00004 1.76021 D21 -0.34724 -0.00000 -0.00000 -0.00004 -0.00004 -0.34728 D22 -2.43995 -0.00000 -0.00000 -0.00004 -0.00005 -2.43999 D23 -1.24428 0.00000 0.00000 -0.00001 -0.00001 -1.24429 D24 2.93141 0.00000 0.00000 -0.00001 -0.00001 2.93140 D25 0.83871 -0.00000 -0.00000 -0.00001 -0.00001 0.83869 D26 0.00804 -0.00000 -0.00000 -0.00001 -0.00001 0.00803 D27 -3.08098 -0.00000 0.00000 -0.00001 -0.00001 -3.08099 D28 -0.00635 0.00000 -0.00000 0.00001 0.00001 -0.00634 D29 -3.13879 0.00000 0.00000 0.00001 0.00001 -3.13879 D30 1.21141 -0.00000 -0.00000 0.00001 0.00001 1.21142 D31 -0.89141 0.00000 0.00000 0.00000 0.00001 -0.89140 D32 -2.94890 -0.00000 -0.00000 0.00001 0.00001 -2.94889 D33 -2.99384 -0.00000 0.00000 0.00001 0.00001 -2.99383 D34 1.18652 0.00000 0.00000 0.00001 0.00001 1.18653 D35 -0.87097 -0.00000 0.00000 0.00002 0.00002 -0.87095 D36 -0.88909 -0.00000 0.00000 0.00001 0.00001 -0.88908 D37 -2.99191 0.00000 0.00000 0.00001 0.00001 -2.99190 D38 1.23379 -0.00000 0.00000 0.00002 0.00002 1.23381 D39 -0.06906 0.00000 -0.00000 0.00001 0.00001 -0.06905 D40 -3.12421 0.00000 -0.00000 0.00001 0.00001 -3.12419 D41 1.95868 -0.00000 -0.00000 0.00001 0.00001 1.95869 D42 -1.09647 -0.00000 0.00000 0.00002 0.00002 -1.09645 D43 -2.21184 0.00000 -0.00000 0.00002 0.00002 -2.21182 D44 1.01620 0.00000 -0.00000 0.00002 0.00002 1.01622 D45 0.10714 -0.00000 0.00000 -0.00005 -0.00005 0.10710 D46 -3.02568 -0.00000 0.00000 -0.00003 -0.00003 -3.02571 D47 -1.94151 -0.00000 0.00000 -0.00005 -0.00005 -1.94157 D48 1.20885 -0.00000 0.00000 -0.00004 -0.00004 1.20881 D49 2.24756 -0.00000 0.00000 -0.00005 -0.00005 2.24751 D50 -0.88526 -0.00000 0.00000 -0.00004 -0.00004 -0.88530 D51 -3.08673 0.00000 0.00000 0.00000 0.00000 -3.08673 D52 -0.00506 -0.00000 0.00000 -0.00001 -0.00001 -0.00507 D53 -0.02846 0.00000 0.00000 -0.00000 0.00000 -0.02846 D54 3.05322 -0.00000 -0.00000 -0.00001 -0.00001 3.05320 D55 0.03888 -0.00000 -0.00000 -0.00000 -0.00000 0.03888 D56 3.13427 -0.00000 -0.00000 0.00000 -0.00000 3.13427 D57 -3.01772 -0.00000 -0.00000 -0.00000 -0.00000 -3.01772 D58 0.07768 0.00000 -0.00000 0.00000 -0.00000 0.07767 D59 3.13592 0.00000 0.00000 0.00000 0.00001 3.13593 D60 -0.05089 0.00000 0.00000 -0.00000 -0.00000 -0.05089 D61 0.05205 0.00000 0.00000 0.00002 0.00002 0.05207 D62 -3.13476 0.00000 0.00000 0.00001 0.00001 -3.13475 D63 -3.10158 -0.00000 -0.00000 -0.00000 -0.00001 -3.10158 D64 0.08206 -0.00000 -0.00000 -0.00000 -0.00000 0.08206 D65 0.08591 0.00000 -0.00000 0.00000 0.00000 0.08591 D66 -3.01363 -0.00000 -0.00000 0.00001 0.00000 -3.01363 D67 -0.03782 -0.00000 0.00000 -0.00000 -0.00000 -0.03782 D68 3.05958 0.00000 0.00000 -0.00000 -0.00000 3.05958 D69 3.05048 0.00000 -0.00000 0.00000 0.00000 3.05048 D70 -0.04363 0.00000 0.00000 -0.00000 0.00000 -0.04363 D71 0.08515 0.00000 0.00000 0.00003 0.00003 0.08518 D72 -3.11612 0.00000 0.00000 0.00003 0.00003 -3.11609 D73 -3.06509 0.00000 0.00000 0.00001 0.00002 -3.06508 D74 0.01682 -0.00000 0.00000 0.00001 0.00001 0.01684 D75 0.00174 0.00000 0.00000 -0.00000 -0.00000 0.00174 D76 3.13365 0.00000 0.00000 0.00000 0.00000 3.13365 D77 -3.13331 -0.00000 0.00000 -0.00002 -0.00002 -3.13333 D78 -0.00140 -0.00000 -0.00000 -0.00002 -0.00002 -0.00142 D79 -3.08863 -0.00000 0.00000 -0.00017 -0.00016 -3.08879 D80 0.05401 -0.00000 0.00000 -0.00016 -0.00016 0.05386 D81 0.06320 -0.00000 0.00001 -0.00017 -0.00017 0.06304 D82 -3.07734 -0.00000 0.00001 -0.00016 -0.00016 -3.07750 D83 -3.13849 0.00000 0.00000 0.00000 0.00000 -3.13849 D84 0.00762 -0.00000 0.00000 -0.00001 -0.00001 0.00761 D85 0.00205 0.00000 0.00000 -0.00000 -0.00000 0.00205 D86 -3.13502 -0.00000 0.00000 -0.00002 -0.00001 -3.13504 D87 3.13866 0.00000 -0.00000 -0.00000 -0.00000 3.13865 D88 -0.00152 -0.00000 -0.00000 -0.00000 -0.00000 -0.00153 D89 -0.00191 0.00000 -0.00000 0.00000 0.00000 -0.00191 D90 3.14110 -0.00000 -0.00000 0.00000 0.00000 3.14110 D91 -0.00063 -0.00000 -0.00000 0.00000 0.00000 -0.00063 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13654 0.00000 -0.00000 0.00001 0.00001 3.13655 D94 -0.00380 0.00000 -0.00000 0.00001 0.00001 -0.00379 D95 -0.00096 0.00000 -0.00000 0.00000 0.00000 -0.00096 D96 3.14090 0.00000 0.00000 -0.00000 -0.00000 3.14090 D97 3.13939 0.00000 -0.00000 0.00000 0.00000 3.13939 D98 -0.00194 0.00000 -0.00000 0.00000 0.00000 -0.00193 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 -0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 -0.00000 -0.00000 0.00000 0.00000 -3.14076 D102 0.00011 0.00000 -0.00000 0.00000 0.00000 0.00012 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D106 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000749 0.000006 NO RMS Displacement 0.000125 0.000004 NO Predicted change in Energy=-1.387809D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233015 5.345029 7.761935 2 9 0 -0.190532 7.364929 1.404146 3 9 0 2.984911 10.101589 4.850499 4 8 0 2.750471 5.900374 5.089310 5 1 0 1.807532 5.708595 5.015887 6 7 0 4.881604 6.221724 1.538574 7 7 0 4.823715 8.230845 2.567272 8 7 0 4.701910 7.230240 3.467398 9 7 0 1.897500 7.717777 8.766771 10 7 0 -0.126142 9.166926 15.928859 11 6 0 4.932426 7.573736 1.431007 12 6 0 4.726909 6.044494 2.835248 13 6 0 4.432873 7.515276 4.852063 14 6 0 2.936220 7.293470 5.171723 15 6 0 2.054721 8.057723 4.143427 16 6 0 1.276302 7.346417 3.231469 17 6 0 0.556261 8.057424 2.289064 18 6 0 0.540299 9.448866 2.264308 19 6 0 1.343736 10.158547 3.141669 20 6 0 2.091760 9.443492 4.033643 21 6 0 2.580978 7.822246 6.499324 22 6 0 2.227466 7.106033 7.620356 23 6 0 1.797247 5.503444 9.373222 24 6 0 1.660111 6.849268 9.749258 25 6 0 1.279794 7.324117 11.084754 26 6 0 1.086392 6.437877 12.147329 27 6 0 0.724716 6.907746 13.396070 28 6 0 0.552441 8.280030 13.595314 29 6 0 0.745480 9.175300 12.538761 30 6 0 1.106587 8.695451 11.294980 31 6 0 0.178031 8.769369 14.883559 32 1 0 5.059806 8.087051 0.492427 33 1 0 4.633005 5.108163 3.356878 34 1 0 1.257848 6.267772 3.199766 35 1 0 -0.142584 9.934000 1.572910 36 1 0 2.587626 8.896363 6.618275 37 1 0 1.651111 4.629203 9.985861 38 1 0 1.219950 5.374649 12.011935 39 1 0 0.576618 6.220006 14.215240 40 1 0 0.611452 10.235046 12.697913 41 1 0 1.257461 9.376968 10.471314 42 1 0 4.710494 8.546207 5.035048 43 1 0 5.017480 6.852221 5.486236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097539 0.000000 3 F 5.627315 5.426794 0.000000 4 O 2.778326 4.937090 4.214523 0.000000 5 H 2.802498 4.447514 4.551040 0.965041 0.000000 6 N 6.820106 5.201111 5.442393 4.153639 4.669574 7 N 6.482607 5.219708 3.477645 4.011248 4.631935 8 N 5.300237 5.311416 3.620179 2.864831 3.618099 9 N 2.598499 7.661112 4.711922 4.189777 4.256059 10 N 9.320470 14.636209 11.544796 11.680800 11.610000 11 C 7.234266 5.127283 4.677156 4.576489 5.108334 12 C 5.566058 5.288935 4.853433 3.001311 3.659341 13 C 4.244609 5.769455 2.964053 2.344071 3.191136 14 C 3.316642 4.896563 2.826851 1.407839 1.951934 15 C 4.525936 3.608987 2.354271 2.456199 2.518072 16 C 5.044401 2.343300 3.623751 2.777731 2.479681 17 C 6.334107 1.349196 4.078958 4.160384 3.810281 18 C 7.066164 2.369976 3.618087 5.045522 4.813179 19 C 6.731094 3.630051 2.369978 4.889197 4.850760 20 C 5.542338 4.055062 1.377703 3.755265 3.872343 21 C 2.802119 5.818182 2.842040 2.389657 2.695611 22 C 1.766695 6.674954 4.149601 2.851902 2.985370 23 C 1.676674 8.421554 6.558087 4.406597 4.362174 24 C 2.557422 8.563392 6.027481 4.878976 4.871105 25 C 3.983283 9.791716 7.034750 6.335242 6.302346 26 C 4.662697 10.858450 8.382773 7.271430 7.204815 27 C 6.038256 12.035487 9.398719 8.609341 8.534514 28 C 6.742913 12.248021 9.257796 9.101990 9.044009 29 C 6.300937 11.319594 8.061168 8.380898 8.351026 30 C 4.997657 10.063866 6.858328 7.001796 6.988536 31 C 8.164961 13.557392 10.503127 10.525013 10.459185 32 H 8.267719 5.377616 5.230329 5.589805 6.057725 33 H 5.022010 5.672095 5.466390 2.678218 3.331085 34 H 4.755606 2.554567 4.517280 2.435833 1.978163 35 H 8.062640 2.575055 4.533420 6.083172 5.788877 36 H 3.747756 6.103327 2.176107 3.367522 3.652130 37 H 2.407668 9.193567 7.622203 5.176937 5.088241 38 H 4.369173 10.884662 8.760435 7.109263 7.028617 39 H 6.719701 12.885011 10.419450 9.386714 9.295417 40 H 7.134817 11.680322 8.199575 9.014191 8.996271 41 H 4.954692 9.399921 5.924755 6.578887 6.597061 42 H 4.880712 6.212803 2.330431 3.293184 4.059506 43 H 3.899190 6.636996 3.885085 2.490560 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257906 0.000000 8 N 2.183977 1.351396 0.000000 9 N 7.961776 6.874574 6.015460 0.000000 10 N 15.518764 14.279683 13.503661 7.582260 0.000000 11 C 1.357236 1.317083 2.077983 7.940086 15.437457 12 C 1.317841 2.204838 1.343961 6.781474 14.308890 13 C 3.585226 2.425916 1.439071 4.668411 12.091649 14 C 4.258279 3.350296 2.454870 3.766078 11.340364 15 C 4.259979 3.190857 2.854707 4.638490 12.036731 16 C 4.138723 3.715846 3.435687 5.582416 12.903675 17 C 4.758321 4.280028 4.388519 6.623818 13.701849 18 C 5.457845 4.463521 4.867107 6.864451 13.683698 19 C 5.530371 4.019481 4.467483 6.156767 12.909534 20 C 4.938460 3.329315 3.468717 5.041660 12.103378 21 C 5.697683 4.545091 3.747185 2.370522 9.902162 22 C 6.694365 5.791319 4.835842 1.340662 8.877948 23 C 8.450497 7.932161 6.804238 2.298065 7.752219 24 C 8.842351 7.968568 6.989954 1.332645 6.837376 25 C 10.262449 9.269792 8.351276 2.430961 5.370098 26 C 11.269252 10.438382 9.436155 3.704620 4.818497 27 C 12.583742 11.653981 10.700496 4.843758 3.498981 28 C 12.974717 11.826408 10.995219 5.043822 2.586985 29 C 12.117560 10.814555 10.085942 4.204692 3.500366 30 C 10.749769 9.497673 8.737519 2.823691 4.818168 31 C 14.377160 13.174343 12.375909 6.440304 1.158976 32 H 2.146072 2.093178 3.116515 8.865738 16.320038 33 H 2.146636 3.226606 2.126070 6.600001 14.041999 34 H 3.986638 4.119358 3.586019 5.788196 13.128227 35 H 6.246971 5.343559 5.862467 7.799053 14.376437 36 H 6.182184 4.674788 4.144175 2.545854 9.701789 37 H 9.183075 8.835876 7.652655 3.329591 7.685622 38 H 11.127287 10.504601 9.411502 4.059607 5.615659 39 H 13.387709 12.560114 11.556588 5.802918 3.480617 40 H 12.604436 11.153021 10.533904 4.841946 3.481944 41 H 10.143166 8.746751 8.094906 2.463338 5.634117 42 H 4.202122 2.490420 2.046795 4.746049 11.935387 43 H 4.000003 3.233960 2.078026 4.609270 11.868575 11 12 13 14 15 11 C 0.000000 12 C 2.086315 0.000000 13 C 3.457831 2.513404 0.000000 14 C 4.249277 3.197753 1.546400 0.000000 15 C 3.984050 3.592354 2.540083 1.555158 0.000000 16 C 4.081737 3.709269 3.552292 2.553961 1.394116 17 C 4.485648 4.663100 4.678782 3.815436 2.384123 18 C 4.847813 5.426179 5.058397 4.340418 2.785649 19 C 4.741974 5.335277 4.410793 3.855618 2.433615 20 C 4.282416 4.464677 3.141439 2.575060 1.390604 21 C 5.592754 4.603354 2.497441 1.472522 2.425416 22 C 6.770790 5.501939 3.562969 2.556026 3.608960 23 C 8.786025 7.184758 5.606681 4.706808 5.825923 24 C 8.968066 7.606342 5.666948 4.772797 5.748167 25 C 10.324673 9.031853 6.987480 6.140734 7.022870 26 C 11.442103 10.006146 8.098186 7.267253 8.223381 27 C 12.700831 11.326682 9.333787 8.525222 9.418215 28 C 12.948108 11.755970 9.596199 8.809801 9.573110 29 C 11.978219 10.945861 8.685498 7.912892 8.569989 30 C 10.639232 9.576083 7.346303 6.542735 7.242262 31 C 14.317995 13.163549 10.968470 10.203217 10.926062 32 H 1.077335 3.125967 4.441441 5.199539 4.728763 33 H 3.142878 1.075933 2.840744 3.308823 3.995761 34 H 4.282123 3.495298 3.790400 2.785247 2.174724 35 H 5.598814 6.358751 6.126816 5.422443 3.867315 36 H 5.844244 5.198171 2.903763 2.187074 2.666867 37 H 9.624076 7.911690 6.513332 5.650287 6.786139 38 H 11.426920 9.846777 8.134428 7.308621 8.355186 39 H 13.573587 12.114451 10.208697 9.407722 10.344245 40 H 12.357046 11.479106 9.140994 8.408386 8.944439 41 H 9.923919 9.025073 6.717523 5.936737 6.512924 42 H 3.739528 3.331359 1.083224 2.176253 2.843718 43 H 4.119794 2.786501 1.087926 2.150642 3.469050 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428455 1.391754 0.000000 19 C 2.814371 2.400369 1.385251 0.000000 20 C 2.388760 2.706011 2.353211 1.366184 0.000000 21 C 3.550700 4.677721 4.974497 4.273513 2.991213 22 C 4.497203 5.667517 6.084624 5.491581 4.283298 23 C 6.433434 7.632048 8.226964 7.791528 6.642426 24 C 6.547981 7.637580 8.002273 7.396733 6.291628 25 C 7.853318 8.855812 9.102839 8.433900 7.407375 26 C 8.964043 10.004467 10.345935 9.747385 8.710705 27 C 10.189004 11.167620 11.419608 10.775140 9.795605 28 C 10.430959 11.308442 11.391138 10.650524 9.754420 29 C 9.500120 10.312213 10.280142 9.467313 8.615186 30 C 8.177341 9.045245 9.079722 8.286939 7.365945 31 C 11.789919 12.620270 12.642723 11.881105 11.038002 32 H 4.729248 4.848783 5.041830 5.011862 4.815541 33 H 4.036454 5.143754 6.065118 6.030919 5.070603 34 H 1.079269 2.127077 3.392539 3.892157 3.387618 35 H 3.385209 2.126688 1.086147 2.172689 3.359776 36 H 3.948716 4.855134 4.842916 3.902199 2.688040 37 H 7.290099 8.496592 9.169811 8.804038 7.668145 38 H 8.999313 10.108016 10.586661 10.078820 8.998260 39 H 11.063525 12.066905 12.379484 11.778138 10.786632 40 H 9.919666 10.634342 10.463425 9.584565 8.825387 41 H 7.519232 8.317577 8.238594 7.371702 6.491848 42 H 4.060303 5.003697 5.087467 4.185640 2.943756 43 H 4.395977 5.619332 6.096600 5.470391 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774966 2.413694 0.000000 24 C 3.515218 2.218117 1.404084 0.000000 25 C 4.792430 3.598290 2.551852 1.467539 0.000000 26 C 6.004184 4.716138 3.012333 2.499828 1.397101 27 C 7.200496 5.971302 4.393825 3.765319 2.413226 28 C 7.394431 6.315386 5.204328 4.250431 2.783115 29 C 6.455588 5.537947 4.960784 3.745437 2.413816 30 C 5.092606 4.157581 3.789336 2.470635 1.398124 31 C 8.773061 7.727935 6.606961 5.678415 4.211123 32 H 6.503654 7.732524 9.807540 9.938760 11.272442 33 H 4.631633 5.287282 6.662895 7.261685 8.710599 34 H 3.879967 4.602658 6.243934 6.587549 7.955462 35 H 6.012225 7.084218 9.178107 8.922889 9.965432 36 H 1.080704 2.083065 4.441433 3.854080 4.912414 37 H 4.818311 3.473109 1.077488 2.232655 2.933940 38 H 6.183204 4.826877 2.704194 2.736411 2.159554 39 H 8.131420 6.855861 5.044654 4.638418 3.393149 40 H 6.937085 6.179305 5.903197 4.610612 3.394477 41 H 4.466046 3.771739 4.062187 2.659466 2.142664 42 H 2.683851 3.863075 6.046913 5.865851 7.061313 43 H 2.811376 3.521799 5.224726 5.426351 6.748065 26 27 28 29 30 26 C 0.000000 27 C 1.382368 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786203 2.424297 1.398241 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423547 13.663374 13.857822 12.841801 11.519255 33 H 9.571762 10.922390 11.468972 10.768539 9.397751 34 H 8.950822 10.230270 10.611984 9.794543 8.452751 35 H 11.204981 12.235095 12.155529 11.027881 9.879933 36 H 6.234443 7.305035 7.293896 6.206727 4.909726 37 H 2.874396 4.204699 5.250121 5.291925 4.306352 38 H 1.080104 2.124024 3.375485 3.866215 3.399206 39 H 2.140933 1.079795 2.151416 3.401890 3.864791 40 H 3.866161 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079655 42 H 8.256131 9.406257 9.520421 8.510159 7.224761 43 H 7.745663 8.999799 9.366555 8.566492 7.241138 31 32 33 34 35 31 C 0.000000 32 H 15.211902 0.000000 33 H 12.888584 4.154638 0.000000 34 H 11.997292 5.009426 3.572262 0.000000 35 H 13.365348 5.625258 7.019793 4.248424 0.000000 36 H 8.610295 6.655274 5.400995 4.512649 5.829790 37 H 6.580151 10.663077 7.284539 6.992185 10.106234 38 H 4.566831 12.441892 9.307522 8.857394 11.472464 39 H 2.665478 14.556800 11.644505 11.036622 13.196193 40 H 2.667041 13.167218 11.389151 10.313675 11.154591 41 H 4.582822 10.756388 8.957242 7.908382 9.025076 42 H 10.843716 4.579110 3.826539 4.525515 6.120845 43 H 10.742690 5.144388 2.779160 4.438959 7.172011 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585178 2.201491 0.000000 39 H 8.301862 4.644657 2.446029 0.000000 40 H 6.531411 6.313604 4.946140 4.292323 0.000000 41 H 4.104415 4.788726 4.288762 4.944385 2.472119 42 H 2.671289 7.015218 8.421379 10.333250 8.852900 43 H 3.371085 6.043250 7.693451 9.814095 9.103015 41 42 43 41 H 0.000000 42 H 6.493580 0.000000 43 H 6.735212 1.779718 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): 0.3356608 0.0584123 0.0556088 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 2821.9892782222 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 = 2821.9540881113 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= 0.000171 -0.000096 0.000056 Rot= 1.000000 0.000002 -0.000000 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 508. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2874 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 508. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 3313 2645. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 6 cycles NFock= 6 Conv=0.91D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001781 -0.000000616 0.000000334 2 9 -0.000001621 0.000002783 0.000000468 3 9 0.000001468 0.000000347 0.000000825 4 8 -0.000002112 -0.000000519 -0.000000576 5 1 -0.000001254 0.000000783 -0.000000412 6 7 -0.000003394 -0.000000422 -0.000001158 7 7 -0.000000022 -0.000001567 -0.000001150 8 7 -0.000002123 -0.000001169 -0.000000549 9 7 0.000000730 -0.000000852 -0.000000568 10 7 0.000003649 -0.000000603 0.000001287 11 6 -0.000001443 0.000000928 -0.000001467 12 6 -0.000000873 -0.000000729 -0.000000698 13 6 -0.000001523 -0.000001282 -0.000000573 14 6 -0.000000555 0.000001091 0.000000129 15 6 0.000000002 0.000000140 0.000000400 16 6 -0.000001147 0.000002157 -0.000000085 17 6 -0.000001644 0.000002151 0.000000176 18 6 0.000000030 0.000001876 0.000001299 19 6 0.000001031 0.000002136 0.000001303 20 6 -0.000000570 0.000000312 -0.000000422 21 6 -0.000000153 -0.000000999 -0.000000184 22 6 0.000000079 0.000000874 0.000000322 23 6 -0.000000109 0.000000118 -0.000001291 24 6 -0.000000108 -0.000000592 0.000000595 25 6 0.000001029 -0.000000404 0.000000318 26 6 0.000001002 -0.000000792 -0.000000758 27 6 0.000001298 -0.000000402 0.000000829 28 6 0.000002479 -0.000000777 0.000000592 29 6 0.000002585 -0.000000050 0.000000855 30 6 0.000002129 -0.000000899 0.000000322 31 6 0.000002954 -0.000000948 0.000000753 32 1 -0.000001539 -0.000000294 -0.000000856 33 1 -0.000002617 -0.000000631 -0.000001063 34 1 -0.000001880 0.000001551 0.000000387 35 1 -0.000000136 0.000002625 0.000001125 36 1 0.000000765 -0.000000143 0.000000080 37 1 -0.000000993 -0.000000496 -0.000000623 38 1 0.000000053 -0.000000592 -0.000000231 39 1 0.000001246 -0.000000748 0.000000059 40 1 0.000003400 -0.000000537 0.000001088 41 1 0.000002155 -0.000000259 0.000000698 42 1 0.000000357 -0.000001204 -0.000000556 43 1 -0.000000845 -0.000001349 -0.000001024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003649 RMS 0.000001241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000891 RMS 0.000000229 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 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 26 DE= -7.55D-11 DEPred=-1.39D-10 R= 5.44D-01 Trust test= 5.44D-01 RLast= 3.67D-04 DXMaxT set to 1.56D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 ITU= 1 0 -1 -1 1 0 Eigenvalues --- 0.00090 0.00347 0.00537 0.00602 0.01099 Eigenvalues --- 0.01172 0.01382 0.01493 0.01616 0.01839 Eigenvalues --- 0.01851 0.01870 0.01934 0.02070 0.02118 Eigenvalues --- 0.02124 0.02177 0.02183 0.02187 0.02223 Eigenvalues --- 0.02225 0.02235 0.02254 0.02258 0.02260 Eigenvalues --- 0.02309 0.02349 0.02450 0.02483 0.02503 Eigenvalues --- 0.02602 0.02664 0.03668 0.04623 0.05379 Eigenvalues --- 0.05546 0.06241 0.06422 0.06936 0.07393 Eigenvalues --- 0.07935 0.08365 0.09144 0.12054 0.12777 Eigenvalues --- 0.15619 0.15780 0.15947 0.15967 0.16001 Eigenvalues --- 0.16004 0.16007 0.16027 0.16066 0.16082 Eigenvalues --- 0.16105 0.16633 0.19954 0.21959 0.22054 Eigenvalues --- 0.22742 0.23014 0.23402 0.23669 0.23803 Eigenvalues --- 0.23963 0.24219 0.24486 0.24892 0.25014 Eigenvalues --- 0.25072 0.25439 0.25734 0.25900 0.26547 Eigenvalues --- 0.28307 0.28547 0.32927 0.34153 0.34869 Eigenvalues --- 0.35223 0.35438 0.35519 0.35771 0.35820 Eigenvalues --- 0.35878 0.35947 0.35956 0.36075 0.36186 Eigenvalues --- 0.36316 0.36468 0.36914 0.38183 0.40485 Eigenvalues --- 0.41152 0.41365 0.41729 0.42316 0.42962 Eigenvalues --- 0.43685 0.45313 0.45699 0.46243 0.46685 Eigenvalues --- 0.47014 0.47282 0.47405 0.48609 0.49773 Eigenvalues --- 0.50280 0.52153 0.52380 0.52572 0.53470 Eigenvalues --- 0.54139 0.54723 0.55585 0.56573 0.57583 Eigenvalues --- 0.61018 0.67639 1.28969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-4.50977384D-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: 0.70050 0.29950 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003483 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 3.33857 0.00000 0.00000 0.00000 0.00000 3.33857 R2 3.16845 -0.00000 -0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 0.00000 0.00000 -0.00000 0.00000 2.54961 R4 2.60348 0.00000 0.00000 0.00000 0.00000 2.60348 R5 1.82366 -0.00000 0.00000 -0.00000 -0.00000 1.82366 R6 2.66043 0.00000 0.00000 0.00000 0.00000 2.66043 R7 2.56480 0.00000 0.00000 0.00000 0.00000 2.56481 R8 2.49036 0.00000 0.00000 -0.00000 0.00000 2.49036 R9 2.55377 0.00000 -0.00000 0.00000 0.00000 2.55377 R10 2.48893 -0.00000 0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 -0.00000 -0.00000 0.00000 -0.00000 2.53972 R12 2.71945 0.00000 0.00000 0.00000 0.00000 2.71945 R13 2.53348 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-0.00000 2.60113 R32 2.04223 0.00000 0.00000 -0.00000 0.00000 2.04223 R33 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R34 2.03616 0.00000 0.00000 -0.00000 0.00000 2.03616 R35 2.77325 -0.00000 -0.00000 -0.00000 -0.00000 2.77325 R36 2.64014 -0.00000 -0.00000 -0.00000 -0.00000 2.64014 R37 2.64207 -0.00000 -0.00000 -0.00000 -0.00000 2.64207 R38 2.61230 0.00000 0.00000 0.00000 0.00000 2.61230 R39 2.04110 -0.00000 0.00000 -0.00000 0.00000 2.04110 R40 2.64058 -0.00000 -0.00000 0.00000 -0.00000 2.64058 R41 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R42 2.64229 0.00000 -0.00000 0.00000 0.00000 2.64229 R43 2.69855 0.00000 0.00000 -0.00000 0.00000 2.69855 R44 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R45 2.04086 -0.00000 -0.00000 -0.00000 -0.00000 2.04086 R46 2.04025 0.00000 0.00000 -0.00000 0.00000 2.04025 A1 1.55281 0.00000 -0.00000 0.00000 -0.00000 1.55281 A2 1.90712 0.00000 -0.00000 0.00000 -0.00000 1.90712 A3 1.78886 0.00000 0.00000 0.00000 0.00000 1.78887 A4 1.78509 0.00000 0.00000 0.00000 0.00000 1.78510 A5 1.91589 -0.00000 0.00000 -0.00000 -0.00000 1.91589 A6 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A7 2.25339 0.00000 0.00000 0.00000 0.00000 2.25339 A8 1.95723 0.00000 -0.00000 0.00000 0.00000 1.95723 A9 2.01034 -0.00000 -0.00000 -0.00000 -0.00000 2.01034 A10 2.15090 0.00000 -0.00000 0.00000 0.00000 2.15090 A11 2.12192 0.00000 0.00000 0.00000 0.00000 2.12192 A12 1.92446 -0.00000 -0.00000 -0.00000 -0.00000 1.92446 A13 2.21969 0.00000 0.00000 0.00000 0.00000 2.21970 A14 2.13902 -0.00000 -0.00000 -0.00000 -0.00000 2.13902 A15 1.92989 0.00000 0.00000 0.00000 0.00000 1.92989 A16 1.87878 -0.00000 -0.00000 -0.00000 -0.00000 1.87877 A17 1.91740 -0.00000 0.00000 -0.00000 -0.00000 1.91740 A18 1.92798 0.00000 -0.00000 0.00000 0.00000 1.92798 A19 1.88826 -0.00000 0.00000 -0.00000 0.00000 1.88826 A20 1.92181 -0.00000 -0.00000 -0.00000 -0.00000 1.92181 A21 1.83126 -0.00000 -0.00000 -0.00000 -0.00000 1.83126 A22 1.95281 0.00000 -0.00000 0.00000 0.00000 1.95281 A23 1.95658 -0.00000 -0.00000 -0.00000 -0.00000 1.95658 A24 1.91922 -0.00000 -0.00000 0.00000 -0.00000 1.91922 A25 1.94803 0.00000 -0.00000 0.00000 0.00000 1.94803 A26 1.85764 -0.00000 0.00000 -0.00000 0.00000 1.85764 A27 2.09242 -0.00000 0.00000 0.00000 0.00000 2.09242 A28 2.12566 0.00000 -0.00000 0.00000 0.00000 2.12566 A29 2.06198 -0.00000 -0.00000 -0.00000 -0.00000 2.06198 A30 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 A31 2.13967 -0.00000 -0.00000 -0.00000 -0.00000 2.13967 A32 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A33 2.06157 0.00000 0.00000 0.00000 0.00000 2.06157 A34 2.08879 0.00000 0.00000 0.00000 0.00000 2.08879 A35 2.13195 -0.00000 -0.00000 -0.00000 -0.00000 2.13195 A36 2.08780 0.00000 0.00000 0.00000 0.00000 2.08780 A37 2.05453 -0.00000 -0.00000 -0.00000 -0.00000 2.05453 A38 2.14004 0.00000 0.00000 0.00000 0.00000 2.14004 A39 2.05210 -0.00000 0.00000 -0.00000 -0.00000 2.05210 A40 2.03362 -0.00000 -0.00000 -0.00000 -0.00000 2.03362 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.16342 0.00000 0.00000 0.00000 0.00000 2.16342 A43 2.22608 0.00000 0.00000 0.00000 0.00000 2.22609 A44 2.04279 -0.00000 0.00000 -0.00000 -0.00000 2.04278 A45 2.01429 -0.00000 -0.00000 0.00000 -0.00000 2.01429 A46 1.96826 -0.00000 0.00000 -0.00000 -0.00000 1.96825 A47 2.19335 0.00000 -0.00000 0.00000 -0.00000 2.19335 A48 2.12024 0.00000 0.00000 0.00000 0.00000 2.12024 A49 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A50 2.10017 -0.00000 0.00000 -0.00000 0.00000 2.10018 A51 2.22961 -0.00000 -0.00000 -0.00000 -0.00000 2.22961 A52 1.99307 -0.00000 -0.00000 -0.00000 -0.00000 1.99307 A53 2.10157 0.00000 0.00000 0.00000 0.00000 2.10157 A54 2.18851 0.00000 -0.00000 -0.00000 -0.00000 2.18851 A55 2.12087 -0.00000 -0.00000 0.00000 -0.00000 2.12087 A56 2.07865 -0.00000 0.00000 -0.00000 -0.00000 2.07865 A57 2.08366 0.00000 0.00000 0.00000 0.00000 2.08366 A58 2.10324 -0.00000 -0.00000 -0.00000 -0.00000 2.10324 A59 2.10828 0.00000 -0.00000 0.00000 0.00000 2.10828 A60 2.07165 0.00000 0.00000 -0.00000 0.00000 2.07165 A61 2.08848 -0.00000 -0.00000 0.00000 -0.00000 2.08848 A62 2.09983 -0.00000 -0.00000 -0.00000 -0.00000 2.09983 A63 2.09488 0.00000 0.00000 0.00000 0.00000 2.09488 A64 2.09907 -0.00000 0.00000 0.00000 0.00000 2.09907 A65 2.09150 -0.00000 -0.00000 -0.00000 -0.00000 2.09150 A66 2.09262 0.00000 -0.00000 0.00000 -0.00000 2.09262 A67 2.08761 -0.00000 -0.00000 -0.00000 -0.00000 2.08761 A68 2.09416 0.00000 0.00000 0.00000 0.00000 2.09416 A69 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A70 2.10431 0.00000 -0.00000 0.00000 -0.00000 2.10431 A71 2.07958 -0.00000 0.00000 -0.00000 0.00000 2.07958 A72 2.09930 -0.00000 -0.00000 -0.00000 -0.00000 2.09930 A73 3.14199 0.00000 0.00000 0.00000 0.00000 3.14199 A74 3.14125 0.00000 0.00000 -0.00000 0.00000 3.14125 D1 -0.00593 -0.00000 -0.00000 -0.00000 -0.00000 -0.00594 D2 3.08046 -0.00000 -0.00000 -0.00000 -0.00000 3.08046 D3 0.00231 0.00000 0.00000 0.00000 0.00000 0.00231 D4 3.13793 0.00000 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0.00000 -0.00000 -3.12420 D41 1.95869 -0.00000 -0.00000 0.00000 -0.00000 1.95869 D42 -1.09645 -0.00000 -0.00000 0.00000 -0.00000 -1.09646 D43 -2.21182 0.00000 -0.00001 0.00000 -0.00000 -2.21182 D44 1.01622 0.00000 -0.00001 0.00000 -0.00000 1.01621 D45 0.10710 0.00000 0.00001 -0.00001 0.00001 0.10710 D46 -3.02571 -0.00000 0.00001 -0.00001 0.00000 -3.02570 D47 -1.94157 0.00000 0.00002 -0.00001 0.00001 -1.94156 D48 1.20881 0.00000 0.00001 -0.00001 0.00000 1.20882 D49 2.24751 0.00000 0.00002 -0.00001 0.00001 2.24751 D50 -0.88530 0.00000 0.00001 -0.00001 0.00000 -0.88530 D51 -3.08673 0.00000 -0.00000 0.00000 -0.00000 -3.08673 D52 -0.00507 0.00000 0.00000 -0.00000 0.00000 -0.00507 D53 -0.02846 0.00000 -0.00000 0.00000 0.00000 -0.02846 D54 3.05320 0.00000 0.00000 -0.00000 0.00000 3.05321 D55 0.03888 -0.00000 0.00000 -0.00000 0.00000 0.03888 D56 3.13427 0.00000 0.00000 0.00000 0.00000 3.13427 D57 -3.01772 -0.00000 0.00000 -0.00000 -0.00000 -3.01772 D58 0.07767 -0.00000 0.00000 0.00000 0.00000 0.07768 D59 3.13593 -0.00000 -0.00000 -0.00000 -0.00000 3.13592 D60 -0.05089 -0.00000 0.00000 -0.00000 -0.00000 -0.05089 D61 0.05207 -0.00000 -0.00001 -0.00000 -0.00001 0.05206 D62 -3.13475 -0.00000 -0.00000 -0.00000 -0.00000 -3.13475 D63 -3.10158 0.00000 0.00000 0.00000 0.00000 -3.10158 D64 0.08206 0.00000 0.00000 0.00000 0.00000 0.08206 D65 0.08591 0.00000 -0.00000 0.00000 0.00000 0.08592 D66 -3.01363 -0.00000 -0.00000 0.00000 -0.00000 -3.01363 D67 -0.03782 -0.00000 0.00000 -0.00000 -0.00000 -0.03782 D68 3.05958 0.00000 0.00000 0.00000 0.00000 3.05958 D69 3.05048 0.00000 -0.00000 0.00000 0.00000 3.05048 D70 -0.04363 -0.00000 -0.00000 -0.00000 -0.00000 -0.04363 D71 0.08518 -0.00000 -0.00001 0.00000 -0.00001 0.08518 D72 -3.11609 -0.00000 -0.00001 0.00000 -0.00001 -3.11610 D73 -3.06508 -0.00000 -0.00000 0.00000 -0.00000 -3.06508 D74 0.01684 0.00000 -0.00000 0.00000 -0.00000 0.01683 D75 0.00174 -0.00000 0.00000 -0.00000 -0.00000 0.00174 D76 3.13365 -0.00000 -0.00000 -0.00000 -0.00000 3.13365 D77 -3.13333 -0.00000 0.00001 -0.00000 0.00001 -3.13333 D78 -0.00142 0.00000 0.00001 0.00000 0.00001 -0.00141 D79 -3.08879 0.00000 0.00005 0.00000 0.00005 -3.08874 D80 0.05386 0.00000 0.00005 0.00000 0.00005 0.05391 D81 0.06304 0.00000 0.00005 0.00000 0.00005 0.06309 D82 -3.07750 0.00000 0.00005 0.00000 0.00005 -3.07745 D83 -3.13849 -0.00000 -0.00000 0.00000 -0.00000 -3.13849 D84 0.00761 0.00000 0.00000 0.00000 0.00000 0.00762 D85 0.00205 0.00000 0.00000 0.00000 0.00000 0.00205 D86 -3.13504 0.00000 0.00000 0.00000 0.00001 -3.13503 D87 3.13865 -0.00000 0.00000 -0.00000 0.00000 3.13865 D88 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00152 D89 -0.00191 -0.00000 -0.00000 -0.00000 -0.00000 -0.00191 D90 3.14110 0.00000 -0.00000 0.00000 -0.00000 3.14110 D91 -0.00063 0.00000 -0.00000 0.00000 -0.00000 -0.00063 D92 -3.14097 0.00000 0.00000 -0.00000 0.00000 -3.14097 D93 3.13655 -0.00000 -0.00000 -0.00000 -0.00000 3.13655 D94 -0.00379 -0.00000 -0.00000 -0.00000 -0.00000 -0.00380 D95 -0.00096 -0.00000 -0.00000 -0.00000 -0.00000 -0.00096 D96 3.14090 -0.00000 0.00000 -0.00000 0.00000 3.14090 D97 3.13939 -0.00000 -0.00000 -0.00000 -0.00000 3.13939 D98 -0.00193 -0.00000 -0.00000 -0.00000 -0.00000 -0.00193 D99 0.00110 -0.00000 -0.00000 0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 -0.00000 0.00000 -0.00000 -3.14121 D101 -3.14076 -0.00000 -0.00000 0.00000 -0.00000 -3.14077 D102 0.00012 0.00000 -0.00000 0.00000 -0.00000 0.00012 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D106 -0.00037 -0.00000 0.00000 -0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000215 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-5.096484D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232988 5.345028 7.761932 2 9 0 -0.190516 7.364953 1.404124 3 9 0 2.984919 10.101588 4.850504 4 8 0 2.750453 5.900373 5.089307 5 1 0 1.807513 5.708601 5.015875 6 7 0 4.881597 6.221714 1.538578 7 7 0 4.823735 8.230832 2.567281 8 7 0 4.701907 7.230227 3.467404 9 7 0 1.897489 7.717777 8.766770 10 7 0 -0.126121 9.166923 15.928869 11 6 0 4.932439 7.573725 1.431014 12 6 0 4.726904 6.044482 2.835253 13 6 0 4.432866 7.515264 4.852069 14 6 0 2.936210 7.293469 5.171723 15 6 0 2.054722 8.057728 4.143423 16 6 0 1.276305 7.346430 3.231458 17 6 0 0.556273 8.057442 2.289050 18 6 0 0.540319 9.448885 2.264298 19 6 0 1.343755 10.158561 3.141666 20 6 0 2.091769 9.443498 4.033640 21 6 0 2.580966 7.822244 6.499322 22 6 0 2.227450 7.106033 7.620354 23 6 0 1.797230 5.503445 9.373220 24 6 0 1.660100 6.849269 9.749258 25 6 0 1.279790 7.324117 11.084755 26 6 0 1.086450 6.437881 12.147344 27 6 0 0.724780 6.907749 13.396089 28 6 0 0.552449 8.280028 13.595320 29 6 0 0.745426 9.175295 12.538751 30 6 0 1.106527 8.695446 11.294968 31 6 0 0.178046 8.769366 14.883567 32 1 0 5.059827 8.087042 0.492436 33 1 0 4.632986 5.108151 3.356881 34 1 0 1.257844 6.267785 3.199756 35 1 0 -0.142558 9.934023 1.572896 36 1 0 2.587618 8.896361 6.618274 37 1 0 1.651087 4.629205 9.985859 38 1 0 1.220057 5.374657 12.011961 39 1 0 0.576732 6.220013 14.215270 40 1 0 0.611354 10.235036 12.697894 41 1 0 1.257354 9.376960 10.471290 42 1 0 4.710495 8.546191 5.035055 43 1 0 5.017466 6.852204 5.486244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097549 0.000000 3 F 5.627315 5.426795 0.000000 4 O 2.778328 4.937091 4.214524 0.000000 5 H 2.802507 4.447513 4.551040 0.965040 0.000000 6 N 6.820105 5.201096 5.442395 4.153638 4.669568 7 N 6.482610 5.219712 3.477655 4.011253 4.631938 8 N 5.300237 5.311410 3.620184 2.864831 3.618097 9 N 2.598499 7.661123 4.711921 4.189778 4.256066 10 N 9.320468 14.636238 11.544796 11.680802 11.610011 11 C 7.234269 5.127277 4.677161 4.576492 5.108334 12 C 5.566060 5.288931 4.853438 3.001314 3.659340 13 C 4.244607 5.769452 2.964056 2.344071 3.191134 14 C 3.316644 4.896562 2.826851 1.407840 1.951935 15 C 4.525940 3.608988 2.354272 2.456200 2.518071 16 C 5.044408 2.343300 3.623751 2.777732 2.479680 17 C 6.334114 1.349196 4.078958 4.160385 3.810280 18 C 7.066169 2.369977 3.618087 5.045522 4.813177 19 C 6.731099 3.630052 2.369978 4.889199 4.850760 20 C 5.542342 4.055062 1.377704 3.755266 3.872342 21 C 2.802119 5.818185 2.842039 2.389656 2.695613 22 C 1.766696 6.674962 4.149600 2.851903 2.985377 23 C 1.676672 8.421570 6.558085 4.406597 4.362184 24 C 2.557422 8.563409 6.027480 4.878977 4.871115 25 C 3.983282 9.791736 7.034749 6.335243 6.302356 26 C 4.662694 10.858494 8.382769 7.271431 7.204834 27 C 6.038254 12.035532 9.398715 8.609343 8.534533 28 C 6.742911 12.248045 9.257796 9.101991 9.044020 29 C 6.300935 11.319596 8.061172 8.380899 8.351027 30 C 4.997655 10.063863 6.858331 7.001797 6.988536 31 C 8.164959 13.557418 10.503128 10.525014 10.459196 32 H 8.267723 5.377610 5.230335 5.589808 6.057725 33 H 5.022009 5.672088 5.466392 2.678217 3.331080 34 H 4.755611 2.554569 4.517279 2.435831 1.978158 35 H 8.062646 2.575054 4.533421 6.083172 5.788874 36 H 3.747757 6.103327 2.176105 3.367521 3.652130 37 H 2.407667 9.193584 7.622201 5.176939 5.088251 38 H 4.369170 10.884723 8.760426 7.109263 7.028644 39 H 6.719699 12.885070 10.419444 9.386716 9.295441 40 H 7.134816 11.680309 8.199582 9.014191 8.996267 41 H 4.954691 9.399894 5.924762 6.578887 6.597051 42 H 4.880712 6.212801 2.330436 3.293184 4.059506 43 H 3.899187 6.636994 3.885088 2.490560 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257905 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961775 6.874577 6.015459 0.000000 10 N 15.518761 14.279684 13.503657 7.582261 0.000000 11 C 1.357237 1.317083 2.077984 7.940087 15.437457 12 C 1.317841 2.204838 1.343960 6.781475 14.308887 13 C 3.585227 2.425917 1.439072 4.668408 12.091643 14 C 4.258278 3.350301 2.454871 3.766078 11.340366 15 C 4.259974 3.190865 2.854706 4.638494 12.036741 16 C 4.138714 3.715852 3.435684 5.582423 12.903691 17 C 4.758312 4.280036 4.388517 6.623827 13.701871 18 C 5.457838 4.463531 4.867106 6.864458 13.683718 19 C 5.530369 4.019493 4.467486 6.156772 12.909548 20 C 4.938458 3.329326 3.468719 5.041664 12.103387 21 C 5.697682 4.545097 3.747186 2.370522 9.902163 22 C 6.694364 5.791323 4.835841 1.340662 8.877949 23 C 8.450493 7.932161 6.804233 2.298064 7.752218 24 C 8.842348 7.968569 6.989951 1.332645 6.837375 25 C 10.262446 9.269792 8.351272 2.430962 5.370098 26 C 11.269241 10.438371 9.436139 3.704619 4.818498 27 C 12.583732 11.653972 10.700482 4.843757 3.498982 28 C 12.974713 11.826409 10.995216 5.043823 2.586985 29 C 12.117564 10.814566 10.085950 4.204694 3.500366 30 C 10.749774 9.497685 8.737528 2.823693 4.818168 31 C 14.377157 13.174344 12.375906 6.440305 1.158976 32 H 2.146073 2.093179 3.116516 8.865740 16.320039 33 H 2.146637 3.226606 2.126069 6.599999 14.041994 34 H 3.986630 4.119364 3.586014 5.788201 13.128239 35 H 6.246963 5.343569 5.862466 7.799061 14.376462 36 H 6.182183 4.674794 4.144177 2.545854 9.701791 37 H 9.183072 8.835876 7.652651 3.329590 7.685618 38 H 11.127269 10.504580 9.411476 4.059604 5.615660 39 H 13.387695 12.560098 11.556566 5.802917 3.480618 40 H 12.604446 11.153040 10.533919 4.841949 3.481944 41 H 10.143178 8.746774 8.094927 2.463342 5.634117 42 H 4.202121 2.490418 2.046794 4.746048 11.935382 43 H 4.000005 3.233958 2.078026 4.609265 11.868564 11 12 13 14 15 11 C 0.000000 12 C 2.086316 0.000000 13 C 3.457833 2.513405 0.000000 14 C 4.249279 3.197756 1.546399 0.000000 15 C 3.984052 3.592356 2.540081 1.555157 0.000000 16 C 4.081736 3.709269 3.552290 2.553961 1.394116 17 C 4.485647 4.663100 4.678781 3.815436 2.384124 18 C 4.847814 5.426181 5.058396 4.340418 2.785650 19 C 4.741978 5.335281 4.410794 3.855618 2.433617 20 C 4.282420 4.464681 3.141440 2.575060 1.390605 21 C 5.592757 4.603356 2.497441 1.472522 2.425417 22 C 6.770793 5.501941 3.562967 2.556026 3.608963 23 C 8.786025 7.184756 5.606675 4.706808 5.825929 24 C 8.968067 7.606342 5.666943 4.772798 5.748173 25 C 10.324673 9.031852 6.987475 6.140735 7.022877 26 C 11.442094 10.006134 8.098166 7.267251 8.223395 27 C 12.700824 11.326671 9.333769 8.525221 9.418228 28 C 12.948108 11.755967 9.596194 8.809801 9.573119 29 C 11.978227 10.945868 8.685505 7.912895 8.569991 30 C 10.639241 9.576091 7.346313 6.542738 7.242262 31 C 14.317995 13.163547 10.968464 10.203218 10.926071 32 H 1.077335 3.125969 4.441443 5.199542 4.728765 33 H 3.142879 1.075933 2.840744 3.308823 3.995759 34 H 4.282122 3.495297 3.790396 2.785245 2.174723 35 H 5.598815 6.358752 6.126816 5.422443 3.867315 36 H 5.844246 5.198173 2.903765 2.187073 2.666866 37 H 9.624076 7.911689 6.513327 5.650288 6.786144 38 H 11.426903 9.846756 8.134395 7.308617 8.355203 39 H 13.573574 12.114434 10.208671 9.407720 10.344262 40 H 12.357060 11.479119 9.141011 8.408390 8.944437 41 H 9.923936 9.025090 6.717547 5.936743 6.512916 42 H 3.739527 3.331358 1.083224 2.176254 2.843718 43 H 4.119795 2.786502 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428454 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550701 4.677723 4.974498 4.273514 2.991214 22 C 4.497208 5.667523 6.084628 5.491584 4.283301 23 C 6.433444 7.632060 8.226973 7.791534 6.642430 24 C 6.547991 7.637592 8.002283 7.396740 6.291633 25 C 7.853330 8.855827 9.102852 8.433910 7.407382 26 C 8.964070 10.004501 10.345965 9.747405 8.710717 27 C 10.189031 11.167654 11.419639 10.775161 9.795617 28 C 10.430974 11.308461 11.391155 10.650537 9.754429 29 C 9.500121 10.312213 10.280141 9.467313 8.615189 30 C 8.177339 9.045241 9.079717 8.286937 7.365946 31 C 11.789935 12.620291 12.642742 11.881118 11.038011 32 H 4.729248 4.848783 5.041832 5.011867 4.815545 33 H 4.036450 5.143750 6.065115 6.030920 5.070603 34 H 1.079269 2.127078 3.392539 3.892158 3.387616 35 H 3.385208 2.126686 1.086147 2.172690 3.359776 36 H 3.948715 4.855134 4.842915 3.902198 2.688040 37 H 7.290110 8.496605 9.169821 8.804045 7.668150 38 H 8.999349 10.108063 10.586703 10.078847 8.998274 39 H 11.063560 12.066950 12.379526 11.778166 10.786648 40 H 9.919658 10.634330 10.463412 9.584558 8.825386 41 H 7.519215 8.317554 8.238570 7.371687 6.491842 42 H 4.060302 5.003697 5.087467 4.185642 2.943759 43 H 4.395976 5.619331 6.096600 5.470392 4.169480 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404084 0.000000 25 C 4.792430 3.598290 2.551851 1.467539 0.000000 26 C 6.004181 4.716137 3.012332 2.499826 1.397101 27 C 7.200494 5.971301 4.393824 3.765318 2.413226 28 C 7.394432 6.315386 5.204327 4.250430 2.783114 29 C 6.455591 5.537948 4.960782 3.745437 2.413816 30 C 5.092610 4.157582 3.789334 2.470634 1.398124 31 C 8.773062 7.727935 6.606960 5.678414 4.211122 32 H 6.503657 7.732526 9.807540 9.938762 11.272443 33 H 4.631633 5.287281 6.662890 7.261682 8.710595 34 H 3.879965 4.602661 6.243942 6.587557 7.955472 35 H 6.012226 7.084223 9.178117 8.922901 9.965447 36 H 1.080704 2.083065 4.441432 3.854080 4.912415 37 H 4.818310 3.473108 1.077488 2.232654 2.933937 38 H 6.183198 4.826874 2.704194 2.736410 2.159553 39 H 8.131417 6.855860 5.044654 4.638417 3.393149 40 H 6.937091 6.179307 5.903195 4.610612 3.394477 41 H 4.466052 3.771741 4.062185 2.659466 2.142663 42 H 2.683854 3.863074 6.046908 5.865848 7.061309 43 H 2.811376 3.521796 5.224716 5.426344 6.748056 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786203 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423540 13.663368 13.857824 12.841810 11.519264 33 H 9.571747 10.922377 11.468967 10.768543 9.397756 34 H 8.950846 10.230294 10.611995 9.794540 8.452745 35 H 11.205017 12.235133 12.155550 11.027881 9.879928 36 H 6.234440 7.305033 7.293898 6.206732 4.909732 37 H 2.874395 4.204697 5.250116 5.291920 4.306347 38 H 1.080104 2.124024 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256109 9.406237 9.520416 8.510171 7.224775 43 H 7.745632 8.999771 9.366545 8.566501 7.241151 31 32 33 34 35 31 C 0.000000 32 H 15.211903 0.000000 33 H 12.888579 4.154639 0.000000 34 H 11.997304 5.009426 3.572257 0.000000 35 H 13.365372 5.625260 7.019790 4.248423 0.000000 36 H 8.610298 6.655277 5.400995 4.512646 5.829789 37 H 6.580146 10.663078 7.284535 6.992194 10.106245 38 H 4.566832 12.441878 9.307498 8.857429 11.472515 39 H 2.665477 14.556789 11.644485 11.036654 13.196244 40 H 2.667042 13.167232 11.389161 10.313663 11.154576 41 H 4.582822 10.756405 8.957256 7.908362 9.025048 42 H 10.843712 4.579109 3.826538 4.525512 6.120845 43 H 10.742680 5.144389 2.779160 4.438955 7.172011 36 37 38 39 40 36 H 0.000000 37 H 5.516007 0.000000 38 H 6.585171 2.201494 0.000000 39 H 8.301858 4.644656 2.446030 0.000000 40 H 6.531420 6.313598 4.946140 4.292323 0.000000 41 H 4.104426 4.788721 4.288762 4.944385 2.472119 42 H 2.671294 7.015213 8.421342 10.333221 8.852923 43 H 3.371087 6.043241 7.693403 9.814055 9.103036 41 42 43 41 H 0.000000 42 H 6.493614 0.000000 43 H 6.735245 1.779717 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): 0.3356613 0.0584122 0.0556087 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 2821.9887587353 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 = 2821.9535686302 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= -0.000055 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2017. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 2120 1824. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2017. Iteration 1 A^-1*A deviation from orthogonality is 3.40D-15 for 1925 1808. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.43D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001252 -0.000000492 -0.000000418 2 9 -0.000001708 0.000002894 0.000000627 3 9 0.000001198 0.000000044 0.000000530 4 8 -0.000001794 -0.000000094 -0.000000556 5 1 -0.000001602 0.000000715 -0.000000337 6 7 -0.000001942 -0.000000620 -0.000000975 7 7 -0.000001445 -0.000000978 -0.000000917 8 7 -0.000000365 -0.000000789 -0.000000400 9 7 0.000000675 -0.000000445 -0.000000083 10 7 0.000003631 -0.000000714 0.000001128 11 6 -0.000001560 0.000000068 -0.000000880 12 6 -0.000003137 -0.000000579 -0.000001409 13 6 -0.000000723 -0.000000959 -0.000000792 14 6 -0.000000596 0.000000103 -0.000000176 15 6 -0.000000444 0.000000871 0.000000143 16 6 -0.000001199 0.000001667 0.000000111 17 6 -0.000001210 0.000002162 0.000000394 18 6 0.000000001 0.000002234 0.000001121 19 6 0.000000716 0.000001381 0.000001003 20 6 0.000000009 0.000000604 0.000000208 21 6 0.000000011 -0.000000464 -0.000000130 22 6 -0.000000184 0.000000219 0.000000077 23 6 -0.000000562 -0.000000168 -0.000000692 24 6 0.000000283 -0.000000445 0.000000167 25 6 0.000001021 -0.000000481 0.000000230 26 6 0.000000848 -0.000000635 -0.000000248 27 6 0.000001380 -0.000000597 0.000000418 28 6 0.000002410 -0.000000648 0.000000637 29 6 0.000002652 -0.000000353 0.000000800 30 6 0.000002016 -0.000000550 0.000000530 31 6 0.000003052 -0.000000783 0.000000826 32 1 -0.000001499 -0.000000306 -0.000000753 33 1 -0.000002595 -0.000000688 -0.000001230 34 1 -0.000001902 0.000001507 0.000000073 35 1 -0.000000061 0.000002737 0.000001207 36 1 0.000000770 -0.000000142 0.000000139 37 1 -0.000001016 -0.000000489 -0.000000601 38 1 0.000000035 -0.000000645 -0.000000249 39 1 0.000001230 -0.000000773 0.000000100 40 1 0.000003400 -0.000000467 0.000001108 41 1 0.000002194 -0.000000282 0.000000697 42 1 0.000000180 -0.000001150 -0.000000486 43 1 -0.000000918 -0.000001472 -0.000000937 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003631 RMS 0.000001176 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 0.000000087 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 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 27 DE= -5.46D-12 DEPred=-5.10D-11 R= 1.07D-01 Trust test= 1.07D-01 RLast= 1.14D-04 DXMaxT set to 1.56D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00082 0.00332 0.00505 0.00618 0.01096 Eigenvalues --- 0.01168 0.01372 0.01506 0.01613 0.01839 Eigenvalues --- 0.01855 0.01877 0.01929 0.02071 0.02118 Eigenvalues --- 0.02124 0.02182 0.02187 0.02190 0.02223 Eigenvalues --- 0.02225 0.02238 0.02253 0.02258 0.02258 Eigenvalues --- 0.02303 0.02355 0.02478 0.02490 0.02502 Eigenvalues --- 0.02611 0.02780 0.03712 0.04650 0.05396 Eigenvalues --- 0.05544 0.06293 0.06454 0.06985 0.07400 Eigenvalues --- 0.07942 0.08367 0.09149 0.12033 0.12763 Eigenvalues --- 0.15572 0.15734 0.15926 0.15967 0.15991 Eigenvalues --- 0.16003 0.16008 0.16011 0.16049 0.16080 Eigenvalues --- 0.16107 0.16548 0.19922 0.22039 0.22196 Eigenvalues --- 0.22651 0.23010 0.23407 0.23653 0.23814 Eigenvalues --- 0.23940 0.24255 0.24500 0.24887 0.25008 Eigenvalues --- 0.25079 0.25483 0.25715 0.25886 0.26483 Eigenvalues --- 0.28326 0.28573 0.32923 0.34070 0.34884 Eigenvalues --- 0.35052 0.35361 0.35515 0.35778 0.35822 Eigenvalues --- 0.35877 0.35933 0.35950 0.36074 0.36208 Eigenvalues --- 0.36322 0.36461 0.36942 0.38090 0.40421 Eigenvalues --- 0.41209 0.41479 0.41853 0.42352 0.42962 Eigenvalues --- 0.43757 0.45350 0.45646 0.46217 0.46693 Eigenvalues --- 0.46998 0.47277 0.47433 0.48730 0.49854 Eigenvalues --- 0.50339 0.52089 0.52255 0.52530 0.53323 Eigenvalues --- 0.54177 0.54691 0.55779 0.56622 0.57607 Eigenvalues --- 0.60957 0.67596 1.28895 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-1.03980360D-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: 0.72398 0.27602 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000882 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 3.33857 0.00000 -0.00000 0.00000 0.00000 3.33857 R2 3.16845 -0.00000 0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 -0.00000 -0.00000 -0.00000 -0.00000 2.54961 R4 2.60348 0.00000 -0.00000 0.00000 0.00000 2.60348 R5 1.82366 -0.00000 0.00000 -0.00000 -0.00000 1.82366 R6 2.66043 0.00000 -0.00000 0.00000 0.00000 2.66043 R7 2.56481 0.00000 -0.00000 0.00000 0.00000 2.56481 R8 2.49036 0.00000 -0.00000 0.00000 -0.00000 2.49036 R9 2.55377 0.00000 -0.00000 0.00000 0.00000 2.55377 R10 2.48893 -0.00000 0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 -0.00000 0.00000 -0.00000 0.00000 2.53972 R12 2.71945 -0.00000 -0.00000 0.00000 -0.00000 2.71945 R13 2.53348 -0.00000 0.00000 -0.00000 -0.00000 2.53348 R14 2.51833 0.00000 -0.00000 -0.00000 -0.00000 2.51833 R15 2.19015 0.00000 -0.00000 0.00000 0.00000 2.19015 R16 2.03587 0.00000 -0.00000 0.00000 0.00000 2.03587 R17 2.03322 0.00000 -0.00000 0.00000 0.00000 2.03322 R18 2.92227 -0.00000 0.00000 -0.00000 0.00000 2.92227 R19 2.04700 0.00000 -0.00000 0.00000 0.00000 2.04700 R20 2.05588 0.00000 0.00000 -0.00000 -0.00000 2.05588 R21 2.93882 0.00000 0.00000 -0.00000 -0.00000 2.93882 R22 2.78266 -0.00000 0.00000 -0.00000 -0.00000 2.78266 R23 2.63450 -0.00000 0.00000 -0.00000 -0.00000 2.63450 R24 2.62786 -0.00000 -0.00000 -0.00000 -0.00000 2.62786 R25 2.61310 0.00000 -0.00000 0.00000 0.00000 2.61310 R26 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R27 2.63003 -0.00000 0.00000 -0.00000 0.00000 2.63003 R28 2.61775 0.00000 -0.00000 0.00000 0.00000 2.61775 R29 2.05252 0.00000 -0.00000 0.00000 0.00000 2.05252 R30 2.58171 -0.00000 0.00000 -0.00000 -0.00000 2.58171 R31 2.60113 -0.00000 0.00000 -0.00000 -0.00000 2.60113 R32 2.04223 0.00000 -0.00000 0.00000 0.00000 2.04223 R33 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R34 2.03616 0.00000 -0.00000 0.00000 0.00000 2.03616 R35 2.77325 -0.00000 0.00000 -0.00000 -0.00000 2.77325 R36 2.64014 -0.00000 0.00000 -0.00000 -0.00000 2.64014 R37 2.64207 -0.00000 0.00000 -0.00000 -0.00000 2.64207 R38 2.61230 0.00000 -0.00000 0.00000 0.00000 2.61230 R39 2.04110 -0.00000 -0.00000 -0.00000 -0.00000 2.04110 R40 2.64058 -0.00000 0.00000 -0.00000 -0.00000 2.64058 R41 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R42 2.64229 0.00000 -0.00000 0.00000 0.00000 2.64229 R43 2.69855 0.00000 -0.00000 0.00000 -0.00000 2.69855 R44 2.61004 0.00000 -0.00000 0.00000 0.00000 2.61004 R45 2.04086 -0.00000 0.00000 -0.00000 -0.00000 2.04086 R46 2.04025 0.00000 -0.00000 0.00000 0.00000 2.04025 A1 1.55281 -0.00000 0.00000 -0.00000 -0.00000 1.55281 A2 1.90712 0.00000 0.00000 0.00000 0.00000 1.90712 A3 1.78887 0.00000 -0.00000 0.00000 0.00000 1.78887 A4 1.78510 0.00000 -0.00000 0.00000 0.00000 1.78510 A5 1.91589 -0.00000 0.00000 -0.00000 -0.00000 1.91589 A6 2.10724 0.00000 -0.00000 0.00000 0.00000 2.10724 A7 2.25339 -0.00000 -0.00000 0.00000 -0.00000 2.25339 A8 1.95723 0.00000 -0.00000 0.00000 0.00000 1.95723 A9 2.01034 -0.00000 0.00000 -0.00000 -0.00000 2.01034 A10 2.15090 0.00000 -0.00000 0.00000 0.00000 2.15090 A11 2.12192 0.00000 -0.00000 0.00000 0.00000 2.12192 A12 1.92446 0.00000 0.00000 0.00000 0.00000 1.92446 A13 2.21970 0.00000 -0.00000 0.00000 0.00000 2.21970 A14 2.13902 -0.00000 0.00000 -0.00000 -0.00000 2.13902 A15 1.92989 -0.00000 -0.00000 -0.00000 -0.00000 1.92989 A16 1.87877 0.00000 0.00000 -0.00000 0.00000 1.87877 A17 1.91740 0.00000 0.00000 0.00000 0.00000 1.91740 A18 1.92798 0.00000 -0.00000 0.00000 0.00000 1.92798 A19 1.88826 0.00000 -0.00000 0.00000 -0.00000 1.88826 A20 1.92181 -0.00000 0.00000 -0.00000 -0.00000 1.92181 A21 1.83126 0.00000 0.00000 -0.00000 0.00000 1.83126 A22 1.95281 0.00000 -0.00000 0.00000 0.00000 1.95281 A23 1.95658 -0.00000 0.00000 -0.00000 -0.00000 1.95658 A24 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A25 1.94803 0.00000 -0.00000 0.00000 0.00000 1.94803 A26 1.85764 0.00000 -0.00000 0.00000 0.00000 1.85764 A27 2.09242 0.00000 -0.00000 0.00000 -0.00000 2.09242 A28 2.12566 -0.00000 -0.00000 0.00000 -0.00000 2.12566 A29 2.06198 0.00000 0.00000 -0.00000 -0.00000 2.06198 A30 2.06487 0.00000 -0.00000 0.00000 0.00000 2.06487 A31 2.13967 -0.00000 0.00000 -0.00000 -0.00000 2.13967 A32 2.07712 0.00000 -0.00000 0.00000 0.00000 2.07712 A33 2.06157 0.00000 -0.00000 0.00000 0.00000 2.06157 A34 2.08879 0.00000 -0.00000 0.00000 0.00000 2.08879 A35 2.13195 -0.00000 0.00000 -0.00000 -0.00000 2.13195 A36 2.08780 0.00000 -0.00000 0.00000 0.00000 2.08780 A37 2.05453 -0.00000 0.00000 -0.00000 -0.00000 2.05453 A38 2.14004 0.00000 -0.00000 0.00000 0.00000 2.14004 A39 2.05210 -0.00000 0.00000 -0.00000 -0.00000 2.05210 A40 2.03362 -0.00000 0.00000 -0.00000 -0.00000 2.03362 A41 2.08524 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0.00000 2.10828 A60 2.07165 -0.00000 -0.00000 -0.00000 -0.00000 2.07165 A61 2.08848 0.00000 0.00000 0.00000 0.00000 2.08848 A62 2.09983 -0.00000 0.00000 -0.00000 -0.00000 2.09983 A63 2.09488 -0.00000 -0.00000 0.00000 -0.00000 2.09488 A64 2.09907 -0.00000 -0.00000 0.00000 -0.00000 2.09907 A65 2.09150 -0.00000 0.00000 -0.00000 -0.00000 2.09150 A66 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A67 2.08761 -0.00000 0.00000 -0.00000 -0.00000 2.08761 A68 2.09416 0.00000 -0.00000 0.00000 0.00000 2.09416 A69 2.10141 0.00000 -0.00000 0.00000 0.00000 2.10141 A70 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A71 2.07958 -0.00000 -0.00000 0.00000 -0.00000 2.07958 A72 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A73 3.14199 0.00000 -0.00000 0.00000 0.00000 3.14200 A74 3.14125 0.00000 -0.00000 0.00000 0.00000 3.14125 D1 -0.00594 0.00000 0.00000 -0.00000 0.00000 -0.00594 D2 3.08046 0.00000 0.00000 -0.00000 0.00000 3.08046 D3 0.00231 -0.00000 -0.00000 0.00000 -0.00000 0.00231 D4 3.13792 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0.00000 -0.00000 -0.00000 -3.12420 D41 1.95869 -0.00000 0.00000 -0.00000 -0.00000 1.95869 D42 -1.09646 -0.00000 0.00000 -0.00000 -0.00000 -1.09646 D43 -2.21182 0.00000 0.00000 -0.00000 -0.00000 -2.21182 D44 1.01621 0.00000 0.00000 -0.00000 0.00000 1.01622 D45 0.10710 -0.00000 -0.00000 0.00000 -0.00000 0.10710 D46 -3.02570 -0.00000 -0.00000 0.00000 -0.00000 -3.02571 D47 -1.94156 -0.00000 -0.00000 0.00000 -0.00000 -1.94156 D48 1.20882 -0.00000 -0.00000 0.00000 -0.00000 1.20882 D49 2.24751 0.00000 -0.00000 0.00000 -0.00000 2.24751 D50 -0.88530 0.00000 -0.00000 0.00000 -0.00000 -0.88530 D51 -3.08673 0.00000 0.00000 0.00000 0.00000 -3.08673 D52 -0.00507 0.00000 -0.00000 0.00000 0.00000 -0.00506 D53 -0.02846 0.00000 -0.00000 0.00000 0.00000 -0.02846 D54 3.05321 0.00000 -0.00000 0.00000 0.00000 3.05321 D55 0.03888 -0.00000 -0.00000 -0.00000 -0.00000 0.03888 D56 3.13427 -0.00000 -0.00000 -0.00000 -0.00000 3.13427 D57 -3.01772 0.00000 0.00000 0.00000 0.00000 -3.01772 D58 0.07768 -0.00000 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0.00000 0.00000 -0.00000 0.00000 -0.00379 D95 -0.00096 0.00000 0.00000 -0.00000 0.00000 -0.00096 D96 3.14090 -0.00000 -0.00000 -0.00000 -0.00000 3.14090 D97 3.13939 0.00000 0.00000 0.00000 0.00000 3.13939 D98 -0.00193 -0.00000 0.00000 -0.00000 0.00000 -0.00193 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D103 0.00035 -0.00000 -0.00000 0.00000 -0.00000 0.00035 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14053 -0.00000 -0.00000 0.00000 -0.00000 -3.14053 D106 -0.00037 0.00000 -0.00000 -0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.232603D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232995 5.345030 7.761932 2 9 0 -0.190515 7.364947 1.404125 3 9 0 2.984916 10.101591 4.850504 4 8 0 2.750458 5.900376 5.089309 5 1 0 1.807519 5.708602 5.015877 6 7 0 4.881598 6.221710 1.538580 7 7 0 4.823725 8.230832 2.567275 8 7 0 4.701906 7.230229 3.467402 9 7 0 1.897491 7.717778 8.766771 10 7 0 -0.126126 9.166920 15.928868 11 6 0 4.932432 7.573722 1.431010 12 6 0 4.726903 6.044483 2.835255 13 6 0 4.432867 7.515270 4.852067 14 6 0 2.936212 7.293472 5.171723 15 6 0 2.054722 8.057729 4.143424 16 6 0 1.276306 7.346429 3.231460 17 6 0 0.556273 8.057439 2.289051 18 6 0 0.540316 9.448881 2.264298 19 6 0 1.343751 10.158559 3.141665 20 6 0 2.091765 9.443498 4.033641 21 6 0 2.580968 7.822247 6.499323 22 6 0 2.227454 7.106035 7.620355 23 6 0 1.797235 5.503446 9.373220 24 6 0 1.660102 6.849269 9.749258 25 6 0 1.279791 7.324117 11.084755 26 6 0 1.086437 6.437879 12.147340 27 6 0 0.724765 6.907747 13.396085 28 6 0 0.552447 8.280027 13.595319 29 6 0 0.745439 9.175295 12.538755 30 6 0 1.106541 8.695446 11.294972 31 6 0 0.178043 8.769364 14.883566 32 1 0 5.059817 8.087035 0.492430 33 1 0 4.632991 5.108154 3.356887 34 1 0 1.257847 6.267783 3.199760 35 1 0 -0.142561 9.934017 1.572895 36 1 0 2.587619 8.896364 6.618275 37 1 0 1.651095 4.629205 9.985858 38 1 0 1.220032 5.374654 12.011954 39 1 0 0.576705 6.220009 14.215263 40 1 0 0.611377 10.235037 12.697901 41 1 0 1.257379 9.376962 10.471298 42 1 0 4.710495 8.546199 5.035050 43 1 0 5.017469 6.852214 5.486243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097547 0.000000 3 F 5.627315 5.426795 0.000000 4 O 2.778325 4.937091 4.214523 0.000000 5 H 2.802505 4.447513 4.551040 0.965040 0.000000 6 N 6.820101 5.201096 5.442400 4.153636 4.669565 7 N 6.482607 5.219700 3.477657 4.011249 4.631932 8 N 5.300235 5.311407 3.620186 2.864829 3.618094 9 N 2.598499 7.661123 4.711921 4.189777 4.256065 10 N 9.320468 14.636236 11.544797 11.680800 11.610009 11 C 7.234266 5.127269 4.677166 4.576489 5.108329 12 C 5.566055 5.288928 4.853440 3.001310 3.659335 13 C 4.244608 5.769450 2.964055 2.344071 3.191134 14 C 3.316644 4.896562 2.826851 1.407840 1.951935 15 C 4.525939 3.608988 2.354272 2.456200 2.518071 16 C 5.044406 2.343300 3.623751 2.777732 2.479679 17 C 6.334113 1.349196 4.078959 4.160386 3.810280 18 C 7.066168 2.369977 3.618087 5.045523 4.813177 19 C 6.731098 3.630053 2.369978 4.889199 4.850760 20 C 5.542341 4.055062 1.377704 3.755266 3.872342 21 C 2.802119 5.818185 2.842039 2.389656 2.695613 22 C 1.766696 6.674962 4.149600 2.851902 2.985376 23 C 1.676672 8.421568 6.558085 4.406595 4.362182 24 C 2.557422 8.563408 6.027480 4.878975 4.871114 25 C 3.983282 9.791734 7.034750 6.335241 6.302354 26 C 4.662694 10.858486 8.382770 7.271429 7.204830 27 C 6.038254 12.035525 9.398716 8.609341 8.534529 28 C 6.742911 12.248044 9.257797 9.101989 9.044018 29 C 6.300935 11.319600 8.061172 8.380897 8.351028 30 C 4.997655 10.063868 6.858331 7.001795 6.988537 31 C 8.164959 13.557417 10.503128 10.525012 10.459194 32 H 8.267719 5.377600 5.230340 5.589805 6.057720 33 H 5.022003 5.672090 5.466394 2.678215 3.331078 34 H 4.755608 2.554569 4.517278 2.435830 1.978157 35 H 8.062645 2.575053 4.533421 6.083172 5.788874 36 H 3.747757 6.103328 2.176104 3.367521 3.652131 37 H 2.407666 9.193582 7.622201 5.176936 5.088249 38 H 4.369171 10.884711 8.760429 7.109261 7.028638 39 H 6.719699 12.885059 10.419446 9.386714 9.295436 40 H 7.134816 11.680317 8.199581 9.014190 8.996269 41 H 4.954691 9.399905 5.924761 6.578886 6.597055 42 H 4.880715 6.212798 2.330435 3.293185 4.059506 43 H 3.899188 6.636993 3.885086 2.490561 3.439895 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961775 6.874578 6.015460 0.000000 10 N 15.518761 14.279687 13.503659 7.582260 0.000000 11 C 1.357237 1.317083 2.077985 7.940088 15.437460 12 C 1.317841 2.204837 1.343961 6.781473 14.308886 13 C 3.585227 2.425917 1.439071 4.668410 12.091645 14 C 4.258278 3.350298 2.454870 3.766078 11.340365 15 C 4.259977 3.190860 2.854706 4.638494 12.036739 16 C 4.138715 3.715843 3.435682 5.582422 12.903689 17 C 4.758313 4.280025 4.388515 6.623827 13.701869 18 C 5.457841 4.463522 4.867104 6.864458 13.683717 19 C 5.530373 4.019487 4.467486 6.156773 12.909548 20 C 4.938463 3.329323 3.468720 5.041664 12.103387 21 C 5.697683 4.545096 3.747187 2.370522 9.902163 22 C 6.694364 5.791322 4.835841 1.340662 8.877948 23 C 8.450490 7.932159 6.804232 2.298064 7.752218 24 C 8.842347 7.968570 6.989951 1.332645 6.837375 25 C 10.262445 9.269793 8.351273 2.430962 5.370098 26 C 11.269240 10.438374 9.436142 3.704619 4.818498 27 C 12.583732 11.653975 10.700485 4.843757 3.498982 28 C 12.974713 11.826411 10.995217 5.043823 2.586985 29 C 12.117563 10.814566 10.085949 4.204693 3.500366 30 C 10.749773 9.497685 8.737526 2.823692 4.818168 31 C 14.377157 13.174347 12.375907 6.440304 1.158976 32 H 2.146073 2.093179 3.116517 8.865742 16.320042 33 H 2.146638 3.226606 2.126069 6.599996 14.041990 34 H 3.986629 4.119354 3.586011 5.788198 13.128236 35 H 6.246965 5.343559 5.862464 7.799062 14.376462 36 H 6.182185 4.674794 4.144178 2.545855 9.701792 37 H 9.183067 8.835874 7.652649 3.329590 7.685619 38 H 11.127270 10.504585 9.411481 4.059605 5.615660 39 H 13.387695 12.560103 11.556571 5.802917 3.480618 40 H 12.604444 11.153039 10.533917 4.841948 3.481944 41 H 10.143176 8.746771 8.094923 2.463340 5.634117 42 H 4.202121 2.490419 2.046794 4.746053 11.935387 43 H 4.000005 3.233960 2.078026 4.609266 11.868566 11 12 13 14 15 11 C 0.000000 12 C 2.086316 0.000000 13 C 3.457833 2.513405 0.000000 14 C 4.249278 3.197755 1.546399 0.000000 15 C 3.984051 3.592356 2.540081 1.555157 0.000000 16 C 4.081732 3.709267 3.552289 2.553961 1.394116 17 C 4.485642 4.663098 4.678780 3.815436 2.384124 18 C 4.847811 5.426180 5.058394 4.340417 2.785649 19 C 4.741978 5.335282 4.410793 3.855618 2.433616 20 C 4.282422 4.464682 3.141440 2.575060 1.390605 21 C 5.592758 4.603355 2.497442 1.472522 2.425417 22 C 6.770792 5.501939 3.562968 2.556026 3.608962 23 C 8.786022 7.184752 5.606676 4.706807 5.825927 24 C 8.968067 7.606339 5.666945 4.772798 5.748172 25 C 10.324673 9.031850 6.987477 6.140734 7.022876 26 C 11.442095 10.006133 8.098172 7.267251 8.223391 27 C 12.700826 11.326670 9.333774 8.525221 9.418225 28 C 12.948110 11.755966 9.596196 8.809801 9.573117 29 C 11.978228 10.945865 8.685504 7.912895 8.569992 30 C 10.639241 9.576087 7.346311 6.542737 7.242263 31 C 14.317997 13.163545 10.968467 10.203217 10.926070 32 H 1.077335 3.125969 4.441443 5.199541 4.728765 33 H 3.142880 1.075933 2.840743 3.308823 3.995761 34 H 4.282116 3.495293 3.790395 2.785244 2.174722 35 H 5.598810 6.358750 6.126814 5.422442 3.867315 36 H 5.844248 5.198173 2.903765 2.187073 2.666866 37 H 9.624072 7.911683 6.513327 5.650286 6.786142 38 H 11.426906 9.846757 8.134404 7.308617 8.355199 39 H 13.573577 12.114435 10.208678 9.407720 10.344258 40 H 12.357060 11.479115 9.141008 8.408389 8.944439 41 H 9.923935 9.025085 6.717542 5.936741 6.512919 42 H 3.739528 3.331358 1.083224 2.176254 2.843717 43 H 4.119796 2.786502 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428454 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550701 4.677723 4.974498 4.273515 2.991214 22 C 4.497208 5.667523 6.084629 5.491584 4.283301 23 C 6.433441 7.632058 8.226972 7.791534 6.642429 24 C 6.547989 7.637591 8.002283 7.396740 6.291632 25 C 7.853328 8.855826 9.102852 8.433910 7.407381 26 C 8.964064 10.004495 10.345961 9.747402 8.710715 27 C 10.189025 11.167648 11.419634 10.775158 9.795615 28 C 10.430971 11.308460 11.391155 10.650537 9.754428 29 C 9.500122 10.312217 10.280145 9.467317 8.615190 30 C 8.177341 9.045245 9.079722 8.286941 7.365948 31 C 11.789933 12.620289 12.642742 11.881119 11.038010 32 H 4.729243 4.848777 5.041828 5.011867 4.815548 33 H 4.036452 5.143752 6.065117 6.030922 5.070605 34 H 1.079269 2.127078 3.392539 3.892158 3.387616 35 H 3.385208 2.126686 1.086147 2.172690 3.359776 36 H 3.948715 4.855135 4.842916 3.902199 2.688040 37 H 7.290108 8.496603 9.169819 8.804044 7.668148 38 H 8.999341 10.108053 10.586695 10.078843 8.998271 39 H 11.063552 12.066942 12.379519 11.778162 10.786645 40 H 9.919662 10.634337 10.463420 9.584563 8.825388 41 H 7.519221 8.317563 8.238579 7.371693 6.491845 42 H 4.060300 5.003694 5.087464 4.185639 2.943758 43 H 4.395975 5.619330 6.096598 5.470391 4.169479 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404084 0.000000 25 C 4.792430 3.598290 2.551851 1.467539 0.000000 26 C 6.004182 4.716137 3.012332 2.499826 1.397100 27 C 7.200495 5.971301 4.393824 3.765318 2.413226 28 C 7.394432 6.315386 5.204327 4.250430 2.783114 29 C 6.455590 5.537947 4.960782 3.745437 2.413816 30 C 5.092609 4.157581 3.789334 2.470634 1.398124 31 C 8.773062 7.727935 6.606960 5.678414 4.211122 32 H 6.503658 7.732526 9.807538 9.938762 11.272444 33 H 4.631631 5.287278 6.662885 7.261678 8.710591 34 H 3.879964 4.602659 6.243938 6.587554 7.955468 35 H 6.012227 7.084223 9.178117 8.922902 9.965448 36 H 1.080704 2.083065 4.441432 3.854081 4.912416 37 H 4.818310 3.473108 1.077488 2.232654 2.933938 38 H 6.183199 4.826874 2.704194 2.736411 2.159553 39 H 8.131418 6.855860 5.044654 4.638417 3.393149 40 H 6.937089 6.179306 5.903195 4.610612 3.394477 41 H 4.466051 3.771740 4.062185 2.659466 2.142663 42 H 2.683856 3.863078 6.046912 5.865852 7.061314 43 H 2.811376 3.521796 5.224717 5.426345 6.748057 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423542 13.663371 13.857826 12.841811 11.519265 33 H 9.571745 10.922374 11.468963 10.768538 9.397751 34 H 8.950839 10.230287 10.611992 9.794540 8.452746 35 H 11.205012 12.235129 12.155550 11.027887 9.879934 36 H 6.234442 7.305035 7.293898 6.206732 4.909731 37 H 2.874395 4.204698 5.250118 5.291921 4.306348 38 H 1.080104 2.124024 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256118 9.406246 9.520422 8.510172 7.224776 43 H 7.745638 8.999777 9.366547 8.566498 7.241146 31 32 33 34 35 31 C 0.000000 32 H 15.211907 0.000000 33 H 12.888575 4.154639 0.000000 34 H 11.997300 5.009420 3.572258 0.000000 35 H 13.365372 5.625254 7.019792 4.248423 0.000000 36 H 8.610298 6.655280 5.400994 4.512646 5.829790 37 H 6.580148 10.663074 7.284528 6.992189 10.106244 38 H 4.566832 12.441880 9.307497 8.857419 11.472506 39 H 2.665477 14.556793 11.644484 11.036645 13.196236 40 H 2.667042 13.167234 11.389155 10.313666 11.154586 41 H 4.582822 10.756405 8.957250 7.908366 9.025060 42 H 10.843717 4.579110 3.826538 4.525510 6.120842 43 H 10.742681 5.144390 2.779160 4.438955 7.172009 36 37 38 39 40 36 H 0.000000 37 H 5.516007 0.000000 38 H 6.585173 2.201494 0.000000 39 H 8.301860 4.644657 2.446030 0.000000 40 H 6.531419 6.313600 4.946140 4.292323 0.000000 41 H 4.104424 4.788722 4.288762 4.944385 2.472119 42 H 2.671296 7.015217 8.421355 10.333232 8.852922 43 H 3.371086 6.043242 7.693414 9.814064 9.103030 41 42 43 41 H 0.000000 42 H 6.493610 0.000000 43 H 6.735236 1.779717 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): 0.3356615 0.0584122 0.0556087 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 2821.9889970052 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 = 2821.9538068929 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= 0.000012 -0.000006 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2857. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1689 218. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2857. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2959 850. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 2 cycles NFock= 2 Conv=0.94D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001275 -0.000000403 -0.000000405 2 9 -0.000001726 0.000002898 0.000000620 3 9 0.000001123 0.000000062 0.000000533 4 8 -0.000001646 -0.000000000 -0.000000617 5 1 -0.000001695 0.000000724 -0.000000342 6 7 -0.000002670 -0.000000607 -0.000001035 7 7 -0.000000648 -0.000000719 -0.000000763 8 7 -0.000001305 -0.000000833 -0.000000806 9 7 0.000000681 -0.000000500 0.000000016 10 7 0.000003661 -0.000000760 0.000001035 11 6 -0.000001604 -0.000000062 -0.000000711 12 6 -0.000001953 -0.000000720 -0.000001193 13 6 -0.000000852 -0.000000963 -0.000000760 14 6 -0.000000754 0.000000054 -0.000000117 15 6 -0.000000438 0.000000705 0.000000202 16 6 -0.000001190 0.000001563 0.000000152 17 6 -0.000001119 0.000002163 0.000000472 18 6 -0.000000178 0.000002036 0.000000979 19 6 0.000000624 0.000001830 0.000000909 20 6 0.000000281 0.000000491 0.000000328 21 6 0.000000019 -0.000000325 -0.000000157 22 6 -0.000000159 0.000000128 -0.000000014 23 6 -0.000000564 -0.000000258 -0.000000593 24 6 0.000000286 -0.000000371 0.000000091 25 6 0.000001033 -0.000000496 0.000000193 26 6 0.000000839 -0.000000578 -0.000000190 27 6 0.000001452 -0.000000749 0.000000297 28 6 0.000002434 -0.000000685 0.000000539 29 6 0.000002655 -0.000000342 0.000000700 30 6 0.000001994 -0.000000550 0.000000518 31 6 0.000002967 -0.000000631 0.000001116 32 1 -0.000001536 -0.000000296 -0.000000751 33 1 -0.000002610 -0.000000693 -0.000001296 34 1 -0.000001929 0.000001513 0.000000009 35 1 -0.000000049 0.000002803 0.000001217 36 1 0.000000774 -0.000000197 0.000000180 37 1 -0.000001019 -0.000000424 -0.000000611 38 1 0.000000062 -0.000000635 -0.000000244 39 1 0.000001247 -0.000000787 0.000000156 40 1 0.000003364 -0.000000427 0.000001125 41 1 0.000002163 -0.000000289 0.000000714 42 1 0.000000122 -0.000001169 -0.000000487 43 1 -0.000000864 -0.000001505 -0.000001011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003661 RMS 0.000001164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000248 RMS 0.000000060 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 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 28 DE= -4.09D-12 DEPred=-1.23D-11 R= 3.32D-01 Trust test= 3.32D-01 RLast= 3.41D-05 DXMaxT set to 1.56D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00091 0.00355 0.00518 0.00606 0.01093 Eigenvalues --- 0.01169 0.01364 0.01501 0.01616 0.01839 Eigenvalues --- 0.01841 0.01871 0.01946 0.02067 0.02118 Eigenvalues --- 0.02124 0.02170 0.02183 0.02188 0.02223 Eigenvalues --- 0.02225 0.02236 0.02253 0.02254 0.02258 Eigenvalues --- 0.02295 0.02352 0.02470 0.02486 0.02501 Eigenvalues --- 0.02608 0.02727 0.03701 0.04643 0.05392 Eigenvalues --- 0.05546 0.06319 0.06421 0.06993 0.07373 Eigenvalues --- 0.07948 0.08363 0.09148 0.12025 0.12746 Eigenvalues --- 0.15308 0.15712 0.15905 0.15964 0.15984 Eigenvalues --- 0.16003 0.16007 0.16012 0.16048 0.16082 Eigenvalues --- 0.16109 0.16580 0.19864 0.21941 0.22065 Eigenvalues --- 0.22711 0.23007 0.23356 0.23616 0.23803 Eigenvalues --- 0.23907 0.24251 0.24496 0.24868 0.25009 Eigenvalues --- 0.25081 0.25512 0.25690 0.25875 0.26425 Eigenvalues --- 0.28329 0.28560 0.32906 0.33936 0.34849 Eigenvalues --- 0.34894 0.35353 0.35518 0.35782 0.35823 Eigenvalues --- 0.35876 0.35918 0.35950 0.36074 0.36221 Eigenvalues --- 0.36322 0.36453 0.36871 0.38051 0.40417 Eigenvalues --- 0.41172 0.41489 0.41760 0.42376 0.42963 Eigenvalues --- 0.43783 0.45342 0.45558 0.46211 0.46673 Eigenvalues --- 0.47014 0.47271 0.47433 0.48833 0.49829 Eigenvalues --- 0.50306 0.51963 0.52196 0.52520 0.53287 Eigenvalues --- 0.54187 0.54721 0.55860 0.56685 0.57578 Eigenvalues --- 0.60844 0.67256 1.28837 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-4.82412388D-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= 9.09189325D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007508 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 3.33857 0.00000 0.00000 0.00000 0.00000 3.33857 R2 3.16845 -0.00000 0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 -0.00000 0.00000 0.00000 0.00000 2.54961 R4 2.60348 0.00000 0.00000 0.00000 0.00000 2.60348 R5 1.82366 -0.00000 0.00000 -0.00000 -0.00000 1.82366 R6 2.66043 0.00000 0.00000 -0.00000 -0.00000 2.66043 R7 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R8 2.49036 -0.00000 0.00000 -0.00000 -0.00000 2.49036 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48893 -0.00000 0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 0.00000 0.00000 0.00000 0.00000 2.53972 R12 2.71945 0.00000 0.00000 -0.00000 -0.00000 2.71945 R13 2.53348 -0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.51833 -0.00000 0.00000 -0.00000 -0.00000 2.51833 R15 2.19015 -0.00000 0.00000 -0.00000 -0.00000 2.19015 R16 2.03587 0.00000 0.00000 0.00000 0.00000 2.03587 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92227 0.00000 0.00000 0.00000 0.00000 2.92227 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05588 0.00000 0.00000 0.00000 0.00000 2.05588 R21 2.93882 -0.00000 0.00000 0.00000 0.00000 2.93882 R22 2.78266 -0.00000 0.00000 0.00000 0.00000 2.78266 R23 2.63450 -0.00000 0.00000 -0.00000 -0.00000 2.63450 R24 2.62786 -0.00000 0.00000 -0.00000 -0.00000 2.62786 R25 2.61310 0.00000 0.00000 0.00000 0.00000 2.61310 R26 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R27 2.63003 0.00000 0.00000 -0.00000 -0.00000 2.63003 R28 2.61775 0.00000 0.00000 0.00000 0.00000 2.61775 R29 2.05252 0.00000 0.00000 -0.00000 -0.00000 2.05252 R30 2.58171 0.00000 0.00000 0.00000 0.00000 2.58171 R31 2.60113 -0.00000 0.00000 -0.00000 -0.00000 2.60113 R32 2.04223 0.00000 0.00000 -0.00000 -0.00000 2.04223 R33 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R34 2.03616 -0.00000 0.00000 -0.00000 -0.00000 2.03616 R35 2.77325 -0.00000 0.00000 -0.00000 -0.00000 2.77325 R36 2.64014 -0.00000 0.00000 -0.00000 -0.00000 2.64014 R37 2.64207 -0.00000 0.00000 -0.00000 -0.00000 2.64207 R38 2.61230 0.00000 0.00000 0.00000 0.00000 2.61230 R39 2.04110 -0.00000 0.00000 0.00000 0.00000 2.04110 R40 2.64058 0.00000 0.00000 0.00000 0.00000 2.64058 R41 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R42 2.64229 0.00000 0.00000 0.00000 0.00000 2.64229 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R45 2.04086 0.00000 0.00000 0.00000 0.00000 2.04086 R46 2.04025 -0.00000 0.00000 0.00000 0.00000 2.04025 A1 1.55281 -0.00000 0.00000 -0.00000 -0.00000 1.55281 A2 1.90712 -0.00000 0.00000 0.00000 0.00000 1.90712 A3 1.78887 0.00000 0.00000 0.00000 0.00000 1.78887 A4 1.78510 0.00000 0.00000 0.00000 0.00000 1.78510 A5 1.91589 0.00000 0.00000 -0.00000 -0.00000 1.91589 A6 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A7 2.25339 -0.00000 0.00000 -0.00000 -0.00000 2.25339 A8 1.95723 0.00000 0.00000 -0.00000 -0.00000 1.95723 A9 2.01034 -0.00000 0.00000 -0.00000 -0.00000 2.01034 A10 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A11 2.12192 0.00000 0.00000 0.00000 0.00000 2.12192 A12 1.92446 -0.00000 0.00000 -0.00000 -0.00000 1.92446 A13 2.21970 0.00000 0.00000 0.00000 0.00000 2.21970 A14 2.13902 -0.00000 0.00000 -0.00000 -0.00000 2.13902 A15 1.92989 0.00000 0.00000 0.00000 0.00000 1.92989 A16 1.87877 -0.00000 0.00000 0.00000 0.00000 1.87877 A17 1.91740 -0.00000 0.00000 -0.00000 -0.00000 1.91740 A18 1.92798 0.00000 0.00000 -0.00000 -0.00000 1.92798 A19 1.88826 -0.00000 0.00000 -0.00000 -0.00000 1.88826 A20 1.92181 -0.00000 0.00000 0.00000 0.00000 1.92181 A21 1.83126 -0.00000 0.00000 -0.00000 -0.00000 1.83126 A22 1.95281 0.00000 0.00000 0.00000 0.00000 1.95281 A23 1.95658 -0.00000 0.00000 -0.00000 -0.00000 1.95657 A24 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A25 1.94803 0.00000 0.00000 -0.00000 -0.00000 1.94803 A26 1.85764 -0.00000 0.00000 0.00000 0.00000 1.85764 A27 2.09242 0.00000 0.00000 -0.00000 -0.00000 2.09242 A28 2.12566 -0.00000 0.00000 0.00000 0.00000 2.12566 A29 2.06198 -0.00000 0.00000 0.00000 0.00000 2.06198 A30 2.06487 0.00000 0.00000 -0.00000 -0.00000 2.06487 A31 2.13967 -0.00000 0.00000 -0.00000 -0.00000 2.13967 A32 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A33 2.06157 0.00000 0.00000 0.00000 0.00000 2.06157 A34 2.08879 0.00000 0.00000 -0.00000 -0.00000 2.08879 A35 2.13195 -0.00000 0.00000 0.00000 0.00000 2.13195 A36 2.08780 0.00000 0.00000 0.00000 0.00000 2.08780 A37 2.05453 -0.00000 0.00000 -0.00000 -0.00000 2.05453 A38 2.14004 -0.00000 0.00000 -0.00000 -0.00000 2.14004 A39 2.05210 -0.00000 0.00000 -0.00000 -0.00000 2.05210 A40 2.03362 -0.00000 0.00000 -0.00000 -0.00000 2.03362 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.16342 0.00000 0.00000 0.00000 0.00000 2.16342 A43 2.22609 0.00000 0.00000 -0.00000 -0.00000 2.22609 A44 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 A45 2.01429 -0.00000 0.00000 0.00000 0.00000 2.01429 A46 1.96825 -0.00000 0.00000 -0.00000 -0.00000 1.96825 A47 2.19335 -0.00000 0.00000 -0.00000 -0.00000 2.19335 A48 2.12024 0.00000 0.00000 -0.00000 -0.00000 2.12024 A49 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A50 2.10017 -0.00000 0.00000 0.00000 0.00000 2.10018 A51 2.22961 -0.00000 0.00000 -0.00000 -0.00000 2.22961 A52 1.99306 -0.00000 0.00000 0.00000 0.00000 1.99307 A53 2.10157 0.00000 0.00000 0.00000 0.00000 2.10157 A54 2.18851 0.00000 0.00000 -0.00000 -0.00000 2.18851 A55 2.12087 -0.00000 0.00000 -0.00000 -0.00000 2.12086 A56 2.07865 -0.00000 0.00000 -0.00000 -0.00000 2.07865 A57 2.08366 0.00000 0.00000 0.00000 0.00000 2.08367 A58 2.10324 0.00000 0.00000 -0.00000 -0.00000 2.10324 A59 2.10828 0.00000 0.00000 -0.00000 -0.00000 2.10828 A60 2.07165 -0.00000 0.00000 0.00000 0.00000 2.07166 A61 2.08848 -0.00000 0.00000 -0.00000 -0.00000 2.08848 A62 2.09983 0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09488 -0.00000 0.00000 -0.00000 -0.00000 2.09488 A64 2.09907 -0.00000 0.00000 0.00000 0.00000 2.09907 A65 2.09150 -0.00000 0.00000 -0.00000 -0.00000 2.09150 A66 2.09262 0.00000 0.00000 -0.00000 -0.00000 2.09262 A67 2.08761 -0.00000 0.00000 -0.00000 -0.00000 2.08761 A68 2.09416 -0.00000 0.00000 0.00000 0.00000 2.09416 A69 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A70 2.10431 0.00000 0.00000 -0.00000 -0.00000 2.10431 A71 2.07958 0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09930 -0.00000 0.00000 0.00000 0.00000 2.09930 A73 3.14200 0.00000 0.00000 -0.00000 -0.00000 3.14200 A74 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D1 -0.00594 -0.00000 0.00000 -0.00000 -0.00000 -0.00594 D2 3.08046 -0.00000 0.00000 -0.00001 -0.00001 3.08045 D3 0.00231 0.00000 0.00000 -0.00000 -0.00000 0.00231 D4 3.13792 0.00000 0.00000 -0.00001 -0.00001 3.13792 D5 -2.84931 0.00000 0.00000 0.00000 0.00000 -2.84931 D6 -0.76888 -0.00000 0.00000 0.00000 0.00000 -0.76888 D7 1.31659 -0.00000 0.00000 0.00001 0.00001 1.31660 D8 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00314 D9 3.13667 -0.00000 0.00000 -0.00000 -0.00000 3.13666 D10 -0.01124 0.00000 0.00000 0.00000 0.00000 -0.01124 D11 3.13337 -0.00000 0.00000 0.00000 0.00000 3.13337 D12 -0.01275 0.00000 0.00000 0.00000 0.00000 -0.01275 D13 -3.04142 0.00000 0.00000 0.00000 0.00000 -3.04142 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00595 D15 -3.12773 -0.00000 0.00000 -0.00000 -0.00000 -3.12773 D16 0.01589 -0.00000 0.00000 -0.00000 -0.00000 0.01588 D17 -3.12856 -0.00000 0.00000 -0.00000 -0.00000 -3.12856 D18 3.03233 -0.00000 0.00000 -0.00000 -0.00000 3.03233 D19 -0.11211 -0.00000 0.00000 -0.00000 -0.00000 -0.11211 D20 1.76021 0.00000 0.00000 0.00000 0.00000 1.76022 D21 -0.34728 -0.00000 0.00000 0.00000 0.00000 -0.34728 D22 -2.43999 0.00000 0.00000 0.00000 0.00000 -2.43999 D23 -1.24429 0.00000 0.00000 0.00000 0.00000 -1.24429 D24 2.93140 -0.00000 0.00000 0.00000 0.00000 2.93140 D25 0.83869 0.00000 0.00000 0.00000 0.00000 0.83870 D26 0.00804 0.00000 0.00000 0.00000 0.00000 0.00804 D27 -3.08098 0.00000 0.00000 0.00001 0.00001 -3.08097 D28 -0.00634 -0.00000 0.00000 -0.00000 -0.00000 -0.00635 D29 -3.13879 -0.00000 0.00000 0.00000 0.00000 -3.13879 D30 1.21141 -0.00000 0.00000 -0.00000 -0.00000 1.21141 D31 -0.89141 -0.00000 0.00000 -0.00000 -0.00000 -0.89141 D32 -2.94889 -0.00000 0.00000 -0.00000 -0.00000 -2.94889 D33 -2.99383 0.00000 0.00000 -0.00000 -0.00000 -2.99383 D34 1.18653 -0.00000 0.00000 0.00000 0.00000 1.18653 D35 -0.87095 0.00000 0.00000 -0.00000 -0.00000 -0.87095 D36 -0.88908 0.00000 0.00000 -0.00000 -0.00000 -0.88908 D37 -2.99190 -0.00000 0.00000 -0.00000 -0.00000 -2.99190 D38 1.23380 0.00000 0.00000 -0.00000 -0.00000 1.23380 D39 -0.06905 0.00000 0.00000 -0.00000 -0.00000 -0.06905 D40 -3.12420 0.00000 0.00000 -0.00000 -0.00000 -3.12420 D41 1.95869 -0.00000 0.00000 -0.00000 -0.00000 1.95869 D42 -1.09646 -0.00000 0.00000 -0.00000 -0.00000 -1.09646 D43 -2.21182 -0.00000 0.00000 -0.00000 -0.00000 -2.21183 D44 1.01622 0.00000 0.00000 -0.00000 -0.00000 1.01621 D45 0.10710 0.00000 0.00000 0.00001 0.00001 0.10711 D46 -3.02571 0.00000 0.00000 0.00000 0.00000 -3.02570 D47 -1.94156 0.00000 0.00000 0.00001 0.00001 -1.94155 D48 1.20882 0.00000 0.00000 0.00000 0.00000 1.20882 D49 2.24751 0.00000 0.00000 0.00001 0.00001 2.24752 D50 -0.88530 0.00000 0.00000 0.00000 0.00000 -0.88529 D51 -3.08673 0.00000 0.00000 0.00000 0.00000 -3.08673 D52 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D53 -0.02846 0.00000 0.00000 0.00000 0.00000 -0.02846 D54 3.05321 0.00000 0.00000 -0.00000 -0.00000 3.05321 D55 0.03888 -0.00000 0.00000 -0.00000 -0.00000 0.03887 D56 3.13427 0.00000 0.00000 -0.00000 -0.00000 3.13427 D57 -3.01772 -0.00000 0.00000 -0.00000 -0.00000 -3.01772 D58 0.07767 0.00000 0.00000 -0.00000 -0.00000 0.07767 D59 3.13592 -0.00000 0.00000 0.00000 0.00000 3.13592 D60 -0.05089 -0.00000 0.00000 0.00000 0.00000 -0.05089 D61 0.05206 -0.00000 0.00000 0.00000 0.00000 0.05206 D62 -3.13475 -0.00000 0.00000 0.00000 0.00000 -3.13475 D63 -3.10158 0.00000 0.00000 -0.00000 -0.00000 -3.10158 D64 0.08206 -0.00000 0.00000 -0.00000 -0.00000 0.08206 D65 0.08592 0.00000 0.00000 -0.00000 -0.00000 0.08591 D66 -3.01363 -0.00000 0.00000 -0.00000 -0.00000 -3.01363 D67 -0.03782 -0.00000 0.00000 0.00000 0.00000 -0.03782 D68 3.05958 0.00000 0.00000 0.00000 0.00000 3.05958 D69 3.05048 0.00000 0.00000 0.00000 0.00000 3.05048 D70 -0.04363 -0.00000 0.00000 0.00000 0.00000 -0.04363 D71 0.08518 0.00000 0.00000 -0.00000 -0.00000 0.08517 D72 -3.11610 0.00000 0.00000 -0.00001 -0.00001 -3.11610 D73 -3.06508 0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01683 0.00000 0.00000 -0.00000 -0.00000 0.01683 D75 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00174 D76 3.13365 -0.00000 0.00000 -0.00000 -0.00000 3.13365 D77 -3.13333 -0.00000 0.00000 0.00001 0.00001 -3.13332 D78 -0.00141 0.00000 0.00000 0.00001 0.00001 -0.00141 D79 -3.08875 0.00000 0.00000 0.00012 0.00012 -3.08863 D80 0.05390 0.00000 0.00000 0.00012 0.00012 0.05401 D81 0.06308 0.00000 0.00000 0.00012 0.00012 0.06320 D82 -3.07746 0.00000 0.00000 0.00012 0.00012 -3.07734 D83 -3.13849 -0.00000 0.00000 -0.00000 -0.00000 -3.13849 D84 0.00762 0.00000 0.00000 0.00001 0.00001 0.00762 D85 0.00205 -0.00000 0.00000 0.00000 0.00000 0.00205 D86 -3.13503 0.00000 0.00000 0.00001 0.00001 -3.13502 D87 3.13865 -0.00000 0.00000 0.00000 0.00000 3.13865 D88 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D89 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D90 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D91 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13655 -0.00000 0.00000 -0.00001 -0.00001 3.13654 D94 -0.00379 -0.00000 0.00000 -0.00001 -0.00001 -0.00380 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D97 3.13939 -0.00000 0.00000 -0.00000 -0.00000 3.13939 D98 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D106 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000462 0.000006 NO RMS Displacement 0.000075 0.000004 NO Predicted change in Energy=-3.232959D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232948 5.345030 7.761924 2 9 0 -0.190491 7.365002 1.404093 3 9 0 2.984941 10.101589 4.850515 4 8 0 2.750421 5.900377 5.089304 5 1 0 1.807480 5.708617 5.015862 6 7 0 4.881585 6.221683 1.538590 7 7 0 4.823744 8.230804 2.567289 8 7 0 4.701902 7.230203 3.467414 9 7 0 1.897478 7.717780 8.766771 10 7 0 -0.126094 9.166911 15.928884 11 6 0 4.932444 7.573695 1.431024 12 6 0 4.726881 6.044457 2.835264 13 6 0 4.432857 7.515245 4.852077 14 6 0 2.936196 7.293470 5.171723 15 6 0 2.054726 8.057743 4.143418 16 6 0 1.276310 7.346456 3.231443 17 6 0 0.556298 8.057479 2.289028 18 6 0 0.540364 9.448922 2.264278 19 6 0 1.343798 10.158587 3.141656 20 6 0 2.091791 9.443512 4.033639 21 6 0 2.580954 7.822246 6.499322 22 6 0 2.227429 7.106036 7.620352 23 6 0 1.797197 5.503448 9.373214 24 6 0 1.660085 6.849271 9.749256 25 6 0 1.279784 7.324117 11.084757 26 6 0 1.086565 6.437888 12.147374 27 6 0 0.724903 6.907753 13.396122 28 6 0 0.552459 8.280021 13.595328 29 6 0 0.745316 9.175281 12.538731 30 6 0 1.106411 8.695435 11.294946 31 6 0 0.178065 8.769356 14.883579 32 1 0 5.059844 8.087008 0.492445 33 1 0 4.632950 5.108128 3.356894 34 1 0 1.257836 6.267811 3.199740 35 1 0 -0.142496 9.934070 1.572866 36 1 0 2.587618 8.896362 6.618276 37 1 0 1.651039 4.629209 9.985851 38 1 0 1.220267 5.374674 12.012010 39 1 0 0.576949 6.220023 14.215325 40 1 0 0.611158 10.235015 12.697855 41 1 0 1.257147 9.376944 10.471246 42 1 0 4.710499 8.546169 5.035063 43 1 0 5.017444 6.852179 5.486256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097560 0.000000 3 F 5.627313 5.426795 0.000000 4 O 2.778325 4.937091 4.214523 0.000000 5 H 2.802513 4.447513 4.551039 0.965040 0.000000 6 N 6.820094 5.201079 5.442405 4.153632 4.669558 7 N 6.482604 5.219693 3.477665 4.011249 4.631931 8 N 5.300230 5.311400 3.620192 2.864829 3.618093 9 N 2.598500 7.661141 4.711919 4.189777 4.256072 10 N 9.320466 14.636276 11.544801 11.680800 11.610020 11 C 7.234261 5.127255 4.677173 4.576487 5.108325 12 C 5.566047 5.288917 4.853444 3.001308 3.659331 13 C 4.244602 5.769446 2.964058 2.344071 3.191134 14 C 3.316643 4.896562 2.826851 1.407840 1.951935 15 C 4.525943 3.608987 2.354272 2.456200 2.518071 16 C 5.044415 2.343300 3.623751 2.777732 2.479679 17 C 6.334124 1.349196 4.078959 4.160386 3.810280 18 C 7.066179 2.369977 3.618087 5.045522 4.813178 19 C 6.731107 3.630053 2.369978 4.889200 4.850761 20 C 5.542345 4.055062 1.377705 3.755266 3.872342 21 C 2.802119 5.818190 2.842037 2.389655 2.695615 22 C 1.766696 6.674974 4.149598 2.851901 2.985382 23 C 1.676672 8.421590 6.558083 4.406594 4.362191 24 C 2.557421 8.563432 6.027477 4.878975 4.871123 25 C 3.983281 9.791764 7.034748 6.335240 6.302364 26 C 4.662692 10.858567 8.382761 7.271429 7.204860 27 C 6.038252 12.035604 9.398710 8.609341 8.534556 28 C 6.742908 12.248079 9.257798 9.101988 9.044027 29 C 6.300933 11.319586 8.061181 8.380896 8.351019 30 C 4.997653 10.063845 6.858340 7.001793 6.988524 31 C 8.164957 13.557455 10.503131 10.525012 10.459204 32 H 8.267715 5.377585 5.230348 5.589803 6.057716 33 H 5.021994 5.672080 5.466397 2.678211 3.331072 34 H 4.755617 2.554570 4.517278 2.435830 1.978157 35 H 8.062659 2.575053 4.533422 6.083172 5.788875 36 H 3.747757 6.103332 2.176101 3.367520 3.652132 37 H 2.407668 9.193604 7.622199 5.176937 5.088259 38 H 4.369168 10.884831 8.760412 7.109261 7.028686 39 H 6.719697 12.885170 10.419436 9.386715 9.295475 40 H 7.134814 11.680268 8.199597 9.014188 8.996248 41 H 4.954689 9.399831 5.924778 6.578882 6.597022 42 H 4.880710 6.212794 2.330438 3.293185 4.059506 43 H 3.899178 6.636990 3.885088 2.490561 3.439895 6 7 8 9 10 6 N 0.000000 7 N 2.257905 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961771 6.874576 6.015456 0.000000 10 N 15.518755 14.279686 13.503653 7.582262 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204838 1.343961 6.781468 14.308878 13 C 3.585227 2.425917 1.439071 4.668404 12.091638 14 C 4.258276 3.350300 2.454871 3.766078 11.340367 15 C 4.259973 3.190861 2.854706 4.638501 12.036754 16 C 4.138704 3.715839 3.435677 5.582435 12.903713 17 C 4.758299 4.280019 4.388509 6.623843 13.701904 18 C 5.457829 4.463516 4.867099 6.864476 13.683755 19 C 5.530367 4.019485 4.467484 6.156786 12.909578 20 C 4.938460 3.329325 3.468721 5.041671 12.103404 21 C 5.697681 4.545098 3.747186 2.370522 9.902165 22 C 6.694359 5.791321 4.835838 1.340662 8.877949 23 C 8.450481 7.932154 6.804224 2.298064 7.752214 24 C 8.842339 7.968565 6.989943 1.332644 6.837374 25 C 10.262438 9.269789 8.351265 2.430962 5.370098 26 C 11.269215 10.438347 9.436108 3.704616 4.818498 27 C 12.583709 11.653951 10.700455 4.843755 3.498982 28 C 12.974706 11.826408 10.995210 5.043823 2.586985 29 C 12.117572 10.814586 10.085966 4.204697 3.500366 30 C 10.749784 9.497707 8.737546 2.823697 4.818168 31 C 14.377150 13.174345 12.375901 6.440306 1.158976 32 H 2.146073 2.093179 3.116517 8.865741 16.320043 33 H 2.146637 3.226606 2.126069 6.599989 14.041978 34 H 3.986615 4.119349 3.586006 5.788210 13.128258 35 H 6.246949 5.343551 5.862457 7.799083 14.376511 36 H 6.182184 4.674797 4.144179 2.545855 9.701796 37 H 9.183061 8.835870 7.652644 3.329589 7.685609 38 H 11.127227 10.504536 9.411424 4.059599 5.615661 39 H 13.387662 12.560066 11.556526 5.802915 3.480618 40 H 12.604466 11.153076 10.533951 4.841953 3.481945 41 H 10.143202 8.746816 8.094968 2.463348 5.634118 42 H 4.202122 2.490420 2.046795 4.746046 11.935380 43 H 4.000005 3.233960 2.078026 4.609255 11.868549 11 12 13 14 15 11 C 0.000000 12 C 2.086316 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249278 3.197753 1.546400 0.000000 15 C 3.984049 3.592353 2.540080 1.555157 0.000000 16 C 4.081724 3.709259 3.552286 2.553960 1.394116 17 C 4.485630 4.663089 4.678776 3.815436 2.384124 18 C 4.847800 5.426172 5.058391 4.340417 2.785649 19 C 4.741973 5.335278 4.410791 3.855619 2.433617 20 C 4.282421 4.464681 3.141439 2.575060 1.390604 21 C 5.592757 4.603353 2.497441 1.472522 2.425420 22 C 6.770790 5.501934 3.562964 2.556026 3.608967 23 C 8.786016 7.184743 5.606667 4.706806 5.825934 24 C 8.968061 7.606330 5.666935 4.772797 5.748180 25 C 10.324669 9.031841 6.987468 6.140734 7.022886 26 C 11.442072 10.006102 8.098131 7.267246 8.223416 27 C 12.700805 11.326642 9.333739 8.525218 9.418250 28 C 12.948107 11.755957 9.596187 8.809802 9.573130 29 C 11.978242 10.945876 8.685525 7.912900 8.569990 30 C 10.639257 9.576100 7.346336 6.542742 7.242258 31 C 14.317995 13.163537 10.968459 10.203219 10.926084 32 H 1.077335 3.125969 4.441443 5.199541 4.728762 33 H 3.142880 1.075933 2.840743 3.308821 3.995758 34 H 4.282107 3.495283 3.790391 2.785244 2.174722 35 H 5.598796 6.358740 6.126809 5.422442 3.867315 36 H 5.844249 5.198172 2.903765 2.187073 2.666867 37 H 9.624068 7.911676 6.513321 5.650287 6.786150 38 H 11.426864 9.846706 8.134336 7.308606 8.355233 39 H 13.573545 12.114394 10.208626 9.407714 10.344291 40 H 12.357088 11.479140 9.141048 8.408398 8.944428 41 H 9.923968 9.025118 6.717598 5.936751 6.512897 42 H 3.739528 3.331359 1.083224 2.176254 2.843716 43 H 4.119796 2.786503 1.087926 2.150643 3.469048 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428454 1.391754 0.000000 19 C 2.814373 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353209 1.366184 0.000000 21 C 3.550705 4.677728 4.974503 4.273519 2.991217 22 C 4.497216 5.667533 6.084639 5.491593 4.283305 23 C 6.433456 7.632077 8.226990 7.791547 6.642436 24 C 6.548005 7.637612 8.002304 7.396756 6.291640 25 C 7.853346 8.855851 9.102878 8.433930 7.407392 26 C 8.964113 10.004560 10.346026 9.747447 8.710738 27 C 10.189072 11.167713 11.419700 10.775204 9.795639 28 C 10.430993 11.308490 11.391188 10.650563 9.754443 29 C 9.500114 10.312207 10.280140 9.467317 8.615193 30 C 8.177327 9.045228 9.079709 8.286935 7.365947 31 C 11.789956 12.620322 12.642778 11.881147 11.038027 32 H 4.729235 4.848764 5.041816 5.011861 4.815547 33 H 4.036444 5.143744 6.065110 6.030918 5.070603 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385208 2.126686 1.086147 2.172690 3.359775 36 H 3.948718 4.855139 4.842920 3.902203 2.688042 37 H 7.290122 8.496621 9.169838 8.804057 7.668155 38 H 8.999412 10.108149 10.586787 10.078902 8.998300 39 H 11.063617 12.067030 12.379607 11.778221 10.786675 40 H 9.919634 10.634300 10.463388 9.584547 8.825384 41 H 7.519175 8.317503 8.238524 7.371660 6.491830 42 H 4.060297 5.003690 5.087460 4.185637 2.943757 43 H 4.395973 5.619327 6.096595 5.470389 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774964 2.413693 0.000000 24 C 3.515217 2.218117 1.404083 0.000000 25 C 4.792430 3.598290 2.551849 1.467538 0.000000 26 C 6.004176 4.716134 3.012331 2.499826 1.397100 27 C 7.200491 5.971299 4.393823 3.765317 2.413226 28 C 7.394433 6.315386 5.204323 4.250429 2.783113 29 C 6.455597 5.537950 4.960778 3.745436 2.413816 30 C 5.092616 4.157584 3.789330 2.470633 1.398124 31 C 8.773064 7.727936 6.606956 5.678413 4.211122 32 H 6.503658 7.732525 9.807533 9.938758 11.272441 33 H 4.631628 5.287272 6.662873 7.261667 8.710579 34 H 3.879968 4.602667 6.243952 6.587569 7.955486 35 H 6.012233 7.084236 9.178140 8.922928 9.965481 36 H 1.080704 2.083065 4.441432 3.854080 4.912416 37 H 4.818310 3.473109 1.077488 2.232653 2.933932 38 H 6.183187 4.826868 2.704196 2.736409 2.159553 39 H 8.131411 6.855857 5.044653 4.638416 3.393148 40 H 6.937100 6.179310 5.903190 4.610611 3.394477 41 H 4.466064 3.771746 4.062179 2.659465 2.142663 42 H 2.683856 3.863074 6.046903 5.865842 7.061304 43 H 2.811373 3.521789 5.224702 5.426329 6.748040 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424298 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707821 2.444816 1.428009 2.446397 3.707503 32 H 12.423522 13.663354 13.857825 12.841826 11.519281 33 H 9.571710 10.922343 11.468951 10.768545 9.397761 34 H 8.950888 10.230334 10.612012 9.794530 8.452730 35 H 11.205092 12.235209 12.155592 11.027882 9.879920 36 H 6.234435 7.305030 7.293901 6.206743 4.909743 37 H 2.874393 4.204693 5.250108 5.291910 4.306338 38 H 1.080104 2.124025 3.375486 3.866217 3.399206 39 H 2.140934 1.079795 2.151415 3.401891 3.864791 40 H 3.866163 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864594 3.385219 2.139424 1.079656 42 H 8.256071 9.406204 9.520413 8.510199 7.224808 43 H 7.745576 8.999721 9.366530 8.566522 7.241177 31 32 33 34 35 31 C 0.000000 32 H 15.211907 0.000000 33 H 12.888563 4.154639 0.000000 34 H 11.997321 5.009410 3.572248 0.000000 35 H 13.365418 5.625237 7.019783 4.248423 0.000000 36 H 8.610302 6.655281 5.400992 4.512648 5.829797 37 H 6.580138 10.663071 7.284519 6.992205 10.106267 38 H 4.566833 12.441844 9.307442 8.857494 11.472617 39 H 2.665477 14.556765 11.644440 11.036712 13.196345 40 H 2.667042 13.167262 11.389176 10.313635 11.154548 41 H 4.582823 10.756436 8.957278 7.908318 9.024996 42 H 10.843709 4.579111 3.826538 4.525506 6.120837 43 H 10.742665 5.144390 2.779160 4.438952 7.172005 36 37 38 39 40 36 H 0.000000 37 H 5.516007 0.000000 38 H 6.585158 2.201500 0.000000 39 H 8.301851 4.644654 2.446032 0.000000 40 H 6.531436 6.313587 4.946141 4.292324 0.000000 41 H 4.104447 4.788710 4.288762 4.944385 2.472119 42 H 2.671296 7.015210 8.421276 10.333170 8.852975 43 H 3.371085 6.043230 7.693312 9.813983 9.103082 41 42 43 41 H 0.000000 42 H 6.493682 0.000000 43 H 6.735310 1.779717 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): 0.3356627 0.0584122 0.0556086 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 2821.9888755421 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 = 2821.9536854207 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= -0.000113 0.000063 -0.000034 Rot= 1.000000 -0.000001 0.000000 0.000004 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3007. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 2120 1824. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3007. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2123 385. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 6 cycles NFock= 6 Conv=0.16D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001244 -0.000000334 -0.000000573 2 9 -0.000001690 0.000002905 0.000000612 3 9 0.000001045 -0.000000105 0.000000382 4 8 -0.000001602 -0.000000086 -0.000000637 5 1 -0.000001781 0.000000703 -0.000000293 6 7 -0.000002412 -0.000000449 -0.000001253 7 7 -0.000000866 -0.000000737 -0.000000688 8 7 -0.000001169 -0.000000852 -0.000000844 9 7 0.000000686 -0.000000278 -0.000000207 10 7 0.000003645 -0.000000734 0.000001095 11 6 -0.000001601 -0.000000254 -0.000000816 12 6 -0.000002207 -0.000000575 -0.000001024 13 6 -0.000000823 -0.000001019 -0.000000588 14 6 -0.000000652 0.000000193 -0.000000207 15 6 -0.000000396 0.000000690 0.000000226 16 6 -0.000001230 0.000001597 0.000000078 17 6 -0.000001138 0.000002236 0.000000528 18 6 -0.000000036 0.000002199 0.000001044 19 6 0.000000639 0.000001199 0.000000967 20 6 0.000000236 0.000000966 0.000000387 21 6 0.000000059 -0.000000249 -0.000000343 22 6 -0.000000145 -0.000000051 0.000000142 23 6 -0.000000534 -0.000000358 -0.000000590 24 6 0.000000271 -0.000000487 0.000000308 25 6 0.000001027 -0.000000380 0.000000148 26 6 0.000000788 -0.000000619 -0.000000005 27 6 0.000001366 -0.000000439 0.000000362 28 6 0.000002412 -0.000000660 0.000000631 29 6 0.000002647 -0.000000532 0.000000962 30 6 0.000001984 -0.000000449 0.000000583 31 6 0.000003098 -0.000000809 0.000000667 32 1 -0.000001538 -0.000000306 -0.000000741 33 1 -0.000002640 -0.000000720 -0.000001288 34 1 -0.000001947 0.000001487 0.000000000 35 1 -0.000000095 0.000002803 0.000001230 36 1 0.000000723 -0.000000143 0.000000211 37 1 -0.000001032 -0.000000514 -0.000000565 38 1 0.000000017 -0.000000694 -0.000000275 39 1 0.000001228 -0.000000793 0.000000086 40 1 0.000003411 -0.000000462 0.000001092 41 1 0.000002211 -0.000000274 0.000000698 42 1 0.000000126 -0.000001144 -0.000000510 43 1 -0.000000843 -0.000001472 -0.000000991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003645 RMS 0.000001165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000228 RMS 0.000000056 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 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 29 DE= -2.32D-11 DEPred=-3.23D-11 R= 7.17D-01 Trust test= 7.17D-01 RLast= 2.44D-04 DXMaxT set to 1.56D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00090 0.00325 0.00502 0.00617 0.01080 Eigenvalues --- 0.01168 0.01357 0.01511 0.01614 0.01839 Eigenvalues --- 0.01853 0.01874 0.01936 0.02071 0.02118 Eigenvalues --- 0.02124 0.02180 0.02183 0.02188 0.02223 Eigenvalues --- 0.02226 0.02238 0.02249 0.02254 0.02259 Eigenvalues --- 0.02300 0.02353 0.02474 0.02492 0.02499 Eigenvalues --- 0.02616 0.02742 0.03680 0.04646 0.05409 Eigenvalues --- 0.05546 0.06341 0.06419 0.07009 0.07394 Eigenvalues --- 0.07949 0.08363 0.09154 0.12008 0.12737 Eigenvalues --- 0.15384 0.15710 0.15901 0.15968 0.15987 Eigenvalues --- 0.16003 0.16007 0.16014 0.16050 0.16085 Eigenvalues --- 0.16112 0.16613 0.19791 0.22012 0.22129 Eigenvalues --- 0.22714 0.23001 0.23290 0.23605 0.23796 Eigenvalues --- 0.23919 0.24284 0.24509 0.24878 0.25014 Eigenvalues --- 0.25079 0.25542 0.25669 0.25866 0.26421 Eigenvalues --- 0.28356 0.28625 0.32887 0.33937 0.34750 Eigenvalues --- 0.34893 0.35350 0.35519 0.35782 0.35825 Eigenvalues --- 0.35876 0.35923 0.35949 0.36081 0.36219 Eigenvalues --- 0.36331 0.36461 0.36850 0.38042 0.40470 Eigenvalues --- 0.41302 0.41473 0.41909 0.42387 0.42964 Eigenvalues --- 0.43819 0.45394 0.45572 0.46206 0.46680 Eigenvalues --- 0.47005 0.47275 0.47447 0.48887 0.49824 Eigenvalues --- 0.50347 0.52021 0.52254 0.52520 0.53290 Eigenvalues --- 0.54241 0.54754 0.55944 0.56712 0.57578 Eigenvalues --- 0.60726 0.67443 1.28841 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-3.37543088D-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: 0.53437 0.46563 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003427 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 3.33857 0.00000 -0.00000 0.00000 -0.00000 3.33857 R2 3.16845 -0.00000 0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 -0.00000 -0.00000 -0.00000 -0.00000 2.54961 R4 2.60348 -0.00000 -0.00000 0.00000 -0.00000 2.60348 R5 1.82366 0.00000 0.00000 -0.00000 0.00000 1.82366 R6 2.66043 0.00000 0.00000 0.00000 0.00000 2.66043 R7 2.56481 0.00000 -0.00000 0.00000 0.00000 2.56481 R8 2.49036 0.00000 0.00000 0.00000 0.00000 2.49036 R9 2.55377 0.00000 -0.00000 0.00000 -0.00000 2.55377 R10 2.48893 -0.00000 0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 -0.00000 -0.00000 -0.00000 -0.00000 2.53972 R12 2.71945 0.00000 0.00000 0.00000 0.00000 2.71945 R13 2.53348 -0.00000 -0.00000 -0.00000 -0.00000 2.53348 R14 2.51833 0.00000 0.00000 0.00000 0.00000 2.51833 R15 2.19015 0.00000 0.00000 0.00000 0.00000 2.19015 R16 2.03587 0.00000 -0.00000 0.00000 0.00000 2.03587 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92227 -0.00000 -0.00000 -0.00000 -0.00000 2.92227 R19 2.04700 0.00000 -0.00000 0.00000 0.00000 2.04700 R20 2.05588 0.00000 -0.00000 0.00000 0.00000 2.05588 R21 2.93882 -0.00000 -0.00000 -0.00000 -0.00000 2.93882 R22 2.78266 -0.00000 -0.00000 -0.00000 -0.00000 2.78266 R23 2.63450 0.00000 0.00000 -0.00000 0.00000 2.63450 R24 2.62786 -0.00000 0.00000 0.00000 0.00000 2.62786 R25 2.61310 0.00000 -0.00000 0.00000 -0.00000 2.61310 R26 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R27 2.63003 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R28 2.61775 -0.00000 -0.00000 0.00000 -0.00000 2.61775 R29 2.05252 0.00000 0.00000 0.00000 0.00000 2.05252 R30 2.58171 -0.00000 -0.00000 -0.00000 -0.00000 2.58171 R31 2.60113 0.00000 0.00000 0.00000 0.00000 2.60113 R32 2.04223 0.00000 0.00000 0.00000 0.00000 2.04223 R33 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R34 2.03616 0.00000 0.00000 0.00000 0.00000 2.03616 R35 2.77325 -0.00000 0.00000 -0.00000 0.00000 2.77325 R36 2.64014 0.00000 0.00000 -0.00000 0.00000 2.64014 R37 2.64207 -0.00000 0.00000 -0.00000 0.00000 2.64207 R38 2.61230 0.00000 -0.00000 0.00000 0.00000 2.61230 R39 2.04110 0.00000 -0.00000 0.00000 -0.00000 2.04110 R40 2.64058 -0.00000 -0.00000 -0.00000 -0.00000 2.64058 R41 2.04052 -0.00000 -0.00000 -0.00000 -0.00000 2.04052 R42 2.64229 -0.00000 -0.00000 -0.00000 -0.00000 2.64229 R43 2.69855 -0.00000 -0.00000 0.00000 -0.00000 2.69855 R44 2.61004 0.00000 -0.00000 0.00000 0.00000 2.61004 R45 2.04086 -0.00000 -0.00000 -0.00000 -0.00000 2.04086 R46 2.04025 0.00000 -0.00000 0.00000 -0.00000 2.04025 A1 1.55281 0.00000 0.00000 -0.00000 0.00000 1.55281 A2 1.90712 -0.00000 -0.00000 -0.00000 -0.00000 1.90712 A3 1.78887 -0.00000 -0.00000 0.00000 -0.00000 1.78887 A4 1.78510 0.00000 -0.00000 0.00000 0.00000 1.78510 A5 1.91589 -0.00000 0.00000 0.00000 0.00000 1.91589 A6 2.10724 0.00000 -0.00000 0.00000 -0.00000 2.10724 A7 2.25339 0.00000 0.00000 0.00000 0.00000 2.25339 A8 1.95723 0.00000 0.00000 0.00000 0.00000 1.95723 A9 2.01034 -0.00000 0.00000 -0.00000 -0.00000 2.01034 A10 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A11 2.12192 0.00000 -0.00000 0.00000 0.00000 2.12192 A12 1.92446 0.00000 0.00000 -0.00000 0.00000 1.92446 A13 2.21970 0.00000 -0.00000 0.00000 0.00000 2.21970 A14 2.13902 -0.00000 0.00000 -0.00000 -0.00000 2.13902 A15 1.92989 -0.00000 -0.00000 0.00000 -0.00000 1.92989 A16 1.87877 -0.00000 -0.00000 -0.00000 -0.00000 1.87877 A17 1.91740 0.00000 0.00000 -0.00000 0.00000 1.91740 A18 1.92798 0.00000 0.00000 0.00000 0.00000 1.92798 A19 1.88826 0.00000 0.00000 0.00000 0.00000 1.88826 A20 1.92181 -0.00000 -0.00000 -0.00000 -0.00000 1.92181 A21 1.83126 0.00000 0.00000 -0.00000 -0.00000 1.83125 A22 1.95281 0.00000 -0.00000 0.00000 -0.00000 1.95281 A23 1.95657 -0.00000 0.00000 0.00000 0.00000 1.95658 A24 1.91922 -0.00000 0.00000 -0.00000 0.00000 1.91922 A25 1.94803 0.00000 0.00000 0.00000 0.00000 1.94803 A26 1.85764 -0.00000 -0.00000 0.00000 -0.00000 1.85764 A27 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A28 2.12566 -0.00000 -0.00000 -0.00000 -0.00000 2.12566 A29 2.06198 -0.00000 -0.00000 -0.00000 -0.00000 2.06198 A30 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 A31 2.13967 -0.00000 0.00000 -0.00000 -0.00000 2.13967 A32 2.07712 0.00000 -0.00000 0.00000 0.00000 2.07712 A33 2.06157 0.00000 -0.00000 0.00000 0.00000 2.06157 A34 2.08879 0.00000 0.00000 0.00000 0.00000 2.08879 A35 2.13195 -0.00000 -0.00000 -0.00000 -0.00000 2.13195 A36 2.08780 0.00000 -0.00000 0.00000 -0.00000 2.08780 A37 2.05453 -0.00000 0.00000 -0.00000 -0.00000 2.05453 A38 2.14004 0.00000 0.00000 0.00000 0.00000 2.14004 A39 2.05210 0.00000 0.00000 -0.00000 0.00000 2.05210 A40 2.03362 -0.00000 0.00000 -0.00000 -0.00000 2.03362 A41 2.08524 0.00000 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2.10828 A60 2.07166 0.00000 -0.00000 -0.00000 -0.00000 2.07166 A61 2.08848 0.00000 0.00000 0.00000 0.00000 2.08848 A62 2.09983 -0.00000 -0.00000 -0.00000 -0.00000 2.09983 A63 2.09488 0.00000 0.00000 0.00000 0.00000 2.09488 A64 2.09907 0.00000 -0.00000 0.00000 -0.00000 2.09907 A65 2.09150 -0.00000 0.00000 -0.00000 -0.00000 2.09150 A66 2.09262 -0.00000 0.00000 0.00000 0.00000 2.09262 A67 2.08761 0.00000 0.00000 -0.00000 0.00000 2.08761 A68 2.09416 0.00000 -0.00000 0.00000 0.00000 2.09416 A69 2.10141 -0.00000 -0.00000 0.00000 -0.00000 2.10141 A70 2.10431 -0.00000 0.00000 0.00000 0.00000 2.10431 A71 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A72 2.09930 -0.00000 -0.00000 -0.00000 -0.00000 2.09930 A73 3.14200 0.00000 0.00000 0.00000 0.00000 3.14200 A74 3.14125 0.00000 -0.00000 0.00000 0.00000 3.14126 D1 -0.00594 0.00000 0.00000 -0.00000 0.00000 -0.00594 D2 3.08045 0.00000 0.00000 -0.00000 0.00000 3.08046 D3 0.00231 -0.00000 0.00000 0.00000 0.00000 0.00231 D4 3.13792 -0.00000 0.00000 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0.00000 -2.43999 D23 -1.24429 -0.00000 -0.00000 0.00000 -0.00000 -1.24429 D24 2.93140 -0.00000 -0.00000 0.00000 -0.00000 2.93140 D25 0.83870 0.00000 -0.00000 0.00000 -0.00000 0.83870 D26 0.00804 -0.00000 -0.00000 0.00000 -0.00000 0.00804 D27 -3.08097 -0.00000 -0.00000 0.00000 -0.00000 -3.08098 D28 -0.00635 0.00000 0.00000 0.00000 0.00000 -0.00635 D29 -3.13879 0.00000 -0.00000 0.00000 -0.00000 -3.13879 D30 1.21141 0.00000 0.00000 0.00000 0.00000 1.21141 D31 -0.89141 -0.00000 0.00000 0.00000 0.00000 -0.89141 D32 -2.94889 0.00000 0.00000 0.00000 0.00000 -2.94889 D33 -2.99383 -0.00000 0.00000 0.00000 0.00000 -2.99383 D34 1.18653 -0.00000 -0.00000 0.00000 0.00000 1.18653 D35 -0.87095 0.00000 0.00000 0.00000 0.00000 -0.87095 D36 -0.88908 0.00000 0.00000 0.00000 0.00000 -0.88908 D37 -2.99190 -0.00000 0.00000 0.00000 0.00000 -2.99190 D38 1.23380 0.00000 0.00000 0.00000 0.00000 1.23380 D39 -0.06905 -0.00000 0.00000 0.00000 0.00000 -0.06905 D40 -3.12420 -0.00000 0.00000 0.00000 0.00000 -3.12420 D41 1.95869 -0.00000 0.00000 -0.00000 0.00000 1.95869 D42 -1.09646 -0.00000 0.00000 -0.00000 0.00000 -1.09646 D43 -2.21183 0.00000 0.00000 -0.00000 0.00000 -2.21183 D44 1.01621 0.00000 0.00000 -0.00000 0.00000 1.01621 D45 0.10711 -0.00000 -0.00000 0.00000 -0.00000 0.10711 D46 -3.02570 -0.00000 -0.00000 0.00000 0.00000 -3.02570 D47 -1.94155 -0.00000 -0.00000 0.00000 -0.00000 -1.94155 D48 1.20882 -0.00000 -0.00000 0.00000 -0.00000 1.20882 D49 2.24752 -0.00000 -0.00000 0.00000 -0.00000 2.24752 D50 -0.88529 -0.00000 -0.00000 0.00000 -0.00000 -0.88529 D51 -3.08673 -0.00000 -0.00000 -0.00000 -0.00000 -3.08673 D52 -0.00506 0.00000 -0.00000 0.00000 0.00000 -0.00506 D53 -0.02846 -0.00000 -0.00000 -0.00000 -0.00000 -0.02846 D54 3.05321 0.00000 0.00000 0.00000 0.00000 3.05321 D55 0.03887 0.00000 0.00000 -0.00000 0.00000 0.03888 D56 3.13427 0.00000 0.00000 0.00000 0.00000 3.13427 D57 -3.01772 0.00000 0.00000 -0.00000 0.00000 -3.01772 D58 0.07767 0.00000 0.00000 0.00000 0.00000 0.07767 D59 3.13592 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-0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14090 0.00000 -0.00000 0.00000 -0.00000 3.14090 D97 3.13939 0.00000 0.00000 0.00000 0.00000 3.13939 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D99 0.00110 0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 0.00000 0.00000 -0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 -0.00000 0.00000 -3.14077 D102 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D103 0.00035 -0.00000 -0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 0.00000 -0.00000 0.00000 0.00000 3.14051 D105 -3.14053 -0.00000 -0.00000 -0.00000 -0.00000 -3.14053 D106 -0.00037 0.00000 -0.00000 0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000212 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.968184D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232971 5.345029 7.761929 2 9 0 -0.190500 7.364978 1.404106 3 9 0 2.984929 10.101590 4.850511 4 8 0 2.750437 5.900376 5.089306 5 1 0 1.807497 5.708610 5.015871 6 7 0 4.881589 6.221696 1.538585 7 7 0 4.823737 8.230817 2.567283 8 7 0 4.701904 7.230215 3.467408 9 7 0 1.897483 7.717779 8.766771 10 7 0 -0.126108 9.166916 15.928877 11 6 0 4.932439 7.573708 1.431018 12 6 0 4.726890 6.044469 2.835259 13 6 0 4.432861 7.515256 4.852073 14 6 0 2.936203 7.293471 5.171723 15 6 0 2.054724 8.057736 4.143420 16 6 0 1.276308 7.346444 3.231450 17 6 0 0.556287 8.057461 2.289038 18 6 0 0.540343 9.448903 2.264287 19 6 0 1.343777 10.158574 3.141660 20 6 0 2.091780 9.443505 4.033640 21 6 0 2.580959 7.822246 6.499322 22 6 0 2.227440 7.106035 7.620354 23 6 0 1.797217 5.503446 9.373217 24 6 0 1.660093 6.849270 9.749258 25 6 0 1.279787 7.324116 11.084757 26 6 0 1.086506 6.437884 12.147359 27 6 0 0.724840 6.907751 13.396105 28 6 0 0.552454 8.280024 13.595324 29 6 0 0.745372 9.175288 12.538742 30 6 0 1.106471 8.695440 11.294958 31 6 0 0.178055 8.769360 14.883573 32 1 0 5.059832 8.087022 0.492439 33 1 0 4.632966 5.108140 3.356890 34 1 0 1.257841 6.267799 3.199749 35 1 0 -0.142525 9.934046 1.572879 36 1 0 2.587616 8.896363 6.618275 37 1 0 1.651068 4.629206 9.985855 38 1 0 1.220159 5.374665 12.011985 39 1 0 0.576838 6.220018 14.215297 40 1 0 0.611258 10.235025 12.697875 41 1 0 1.257253 9.376952 10.471269 42 1 0 4.710497 8.546182 5.035058 43 1 0 5.017455 6.852194 5.486250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097557 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802508 4.447516 4.551040 0.965040 0.000000 6 N 6.820097 5.201083 5.442402 4.153634 4.669563 7 N 6.482606 5.219697 3.477662 4.011250 4.631934 8 N 5.300232 5.311402 3.620189 2.864829 3.618095 9 N 2.598499 7.661134 4.711920 4.189777 4.256067 10 N 9.320467 14.636260 11.544798 11.680800 11.610013 11 C 7.234263 5.127260 4.677169 4.576488 5.108329 12 C 5.566051 5.288920 4.853441 3.001309 3.659334 13 C 4.244604 5.769448 2.964057 2.344071 3.191134 14 C 3.316644 4.896562 2.826850 1.407840 1.951935 15 C 4.525942 3.608988 2.354272 2.456200 2.518072 16 C 5.044413 2.343301 3.623751 2.777732 2.479682 17 C 6.334121 1.349196 4.078959 4.160386 3.810282 18 C 7.066176 2.369977 3.618088 5.045523 4.813179 19 C 6.731104 3.630053 2.369978 4.889199 4.850762 20 C 5.542344 4.055062 1.377704 3.755267 3.872343 21 C 2.802119 5.818188 2.842038 2.389656 2.695613 22 C 1.766696 6.674970 4.149598 2.851902 2.985378 23 C 1.676672 8.421583 6.558083 4.406595 4.362185 24 C 2.557422 8.563423 6.027478 4.878976 4.871117 25 C 3.983281 9.791752 7.034749 6.335241 6.302357 26 C 4.662694 10.858533 8.382765 7.271430 7.204845 27 C 6.038253 12.035570 9.398712 8.609342 8.534542 28 C 6.742910 12.248065 9.257796 9.101989 9.044021 29 C 6.300934 11.319594 8.061175 8.380897 8.351021 30 C 4.997654 10.063857 6.858335 7.001794 6.988528 31 C 8.164958 13.557439 10.503129 10.525013 10.459198 32 H 8.267718 5.377590 5.230344 5.589804 6.057720 33 H 5.021998 5.672081 5.466394 2.678212 3.331075 34 H 4.755614 2.554570 4.517278 2.435830 1.978159 35 H 8.062654 2.575053 4.533422 6.083172 5.788877 36 H 3.747757 6.103329 2.176102 3.367520 3.652130 37 H 2.407667 9.193598 7.622199 5.176937 5.088253 38 H 4.369170 10.884779 8.760419 7.109262 7.028662 39 H 6.719698 12.885122 10.419440 9.386715 9.295456 40 H 7.134815 11.680292 8.199588 9.014189 8.996255 41 H 4.954690 9.399866 5.924769 6.578883 6.597035 42 H 4.880711 6.212796 2.330437 3.293185 4.059507 43 H 3.899181 6.636991 3.885087 2.490561 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961772 6.874577 6.015458 0.000000 10 N 15.518758 14.279686 13.503655 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940087 15.437458 12 C 1.317841 2.204837 1.343961 6.781470 14.308881 13 C 3.585227 2.425917 1.439072 4.668407 12.091640 14 C 4.258276 3.350300 2.454871 3.766078 11.340366 15 C 4.259973 3.190861 2.854705 4.638498 12.036747 16 C 4.138707 3.715842 3.435679 5.582430 12.903703 17 C 4.758302 4.280023 4.388511 6.623837 13.701889 18 C 5.457831 4.463519 4.867101 6.864468 13.683738 19 C 5.530368 4.019487 4.467484 6.156780 12.909564 20 C 4.938460 3.329325 3.468720 5.041668 12.103396 21 C 5.697681 4.545098 3.747187 2.370522 9.902164 22 C 6.694361 5.791322 4.835840 1.340662 8.877949 23 C 8.450485 7.932157 6.804227 2.298064 7.752216 24 C 8.842343 7.968568 6.989947 1.332645 6.837374 25 C 10.262441 9.269791 8.351269 2.430962 5.370098 26 C 11.269227 10.438360 9.436124 3.704617 4.818498 27 C 12.583720 11.653962 10.700469 4.843756 3.498982 28 C 12.974709 11.826409 10.995213 5.043823 2.586985 29 C 12.117567 10.814577 10.085957 4.204695 3.500366 30 C 10.749778 9.497697 8.737537 2.823694 4.818168 31 C 14.377153 13.174345 12.375904 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865741 16.320042 33 H 2.146638 3.226606 2.126069 6.599992 14.041984 34 H 3.986620 4.119353 3.586008 5.788205 13.128248 35 H 6.246954 5.343556 5.862460 7.799074 14.376489 36 H 6.182184 4.674796 4.144179 2.545855 9.701794 37 H 9.183063 8.835872 7.652646 3.329589 7.685615 38 H 11.127248 10.504559 9.411451 4.059602 5.615661 39 H 13.387678 12.560083 11.556547 5.802916 3.480618 40 H 12.604455 11.153058 10.533935 4.841951 3.481944 41 H 10.143189 8.746795 8.094947 2.463344 5.634118 42 H 4.202122 2.490419 2.046794 4.746049 11.935382 43 H 4.000006 3.233960 2.078026 4.609260 11.868556 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513405 0.000000 14 C 4.249278 3.197754 1.546400 0.000000 15 C 3.984049 3.592353 2.540080 1.555157 0.000000 16 C 4.081727 3.709261 3.552287 2.553961 1.394116 17 C 4.485634 4.663091 4.678777 3.815436 2.384124 18 C 4.847804 5.426174 5.058392 4.340417 2.785649 19 C 4.741974 5.335278 4.410792 3.855618 2.433617 20 C 4.282420 4.464680 3.141439 2.575060 1.390604 21 C 5.592758 4.603354 2.497442 1.472522 2.425418 22 C 6.770791 5.501936 3.562966 2.556026 3.608965 23 C 8.786019 7.184747 5.606670 4.706807 5.825932 24 C 8.968064 7.606334 5.666939 4.772797 5.748177 25 C 10.324671 9.031845 6.987472 6.140734 7.022882 26 C 11.442083 10.006117 8.098149 7.267249 8.223406 27 C 12.700815 11.326655 9.333755 8.525219 9.418239 28 C 12.948108 11.755961 9.596191 8.809801 9.573124 29 C 11.978235 10.945871 8.685515 7.912897 8.569991 30 C 10.639249 9.576094 7.346324 6.542739 7.242260 31 C 14.317995 13.163540 10.968462 10.203218 10.926078 32 H 1.077335 3.125969 4.441443 5.199541 4.728763 33 H 3.142880 1.075933 2.840743 3.308821 3.995758 34 H 4.282111 3.495287 3.790392 2.785244 2.174722 35 H 5.598801 6.358743 6.126811 5.422442 3.867315 36 H 5.844249 5.198173 2.903766 2.187073 2.666866 37 H 9.624070 7.911679 6.513323 5.650287 6.786147 38 H 11.426884 9.846730 8.134367 7.308612 8.355219 39 H 13.573560 12.114413 10.208650 9.407717 10.344277 40 H 12.357074 11.479128 9.141029 8.408393 8.944433 41 H 9.923952 9.025102 6.717572 5.936746 6.512907 42 H 3.739528 3.331358 1.083224 2.176254 2.843717 43 H 4.119796 2.786503 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550703 4.677726 4.974501 4.273517 2.991215 22 C 4.497213 5.667530 6.084635 5.491589 4.283303 23 C 6.433451 7.632070 8.226984 7.791542 6.642433 24 C 6.547999 7.637604 8.002295 7.396749 6.291637 25 C 7.853339 8.855841 9.102867 8.433921 7.407388 26 C 8.964092 10.004532 10.345997 9.747427 8.710728 27 C 10.189052 11.167685 11.419671 10.775183 9.795628 28 C 10.430984 11.308477 11.391173 10.650551 9.754436 29 C 9.500118 10.312212 10.280143 9.467317 8.615191 30 C 8.177334 9.045237 9.079715 8.286938 7.365947 31 C 11.789946 12.620308 12.642762 11.881134 11.038019 32 H 4.729238 4.848769 5.041820 5.011863 4.815547 33 H 4.036445 5.143745 6.065111 6.030918 5.070603 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948716 4.855136 4.842917 3.902200 2.688040 37 H 7.290117 8.496615 9.169831 8.804052 7.668153 38 H 8.999381 10.108107 10.586746 10.078876 8.998288 39 H 11.063589 12.066991 12.379567 11.778194 10.786662 40 H 9.919647 10.634317 10.463402 9.584554 8.825385 41 H 7.519196 8.317531 8.238550 7.371675 6.491836 42 H 4.060298 5.003692 5.087461 4.185638 2.943757 43 H 4.395974 5.619329 6.096596 5.470390 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774964 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792430 3.598290 2.551850 1.467538 0.000000 26 C 6.004179 4.716135 3.012332 2.499826 1.397100 27 C 7.200493 5.971300 4.393824 3.765317 2.413226 28 C 7.394433 6.315386 5.204326 4.250429 2.783114 29 C 6.455594 5.537948 4.960780 3.745436 2.413816 30 C 5.092612 4.157582 3.789332 2.470633 1.398124 31 C 8.773063 7.727935 6.606958 5.678413 4.211122 32 H 6.503658 7.732526 9.807535 9.938760 11.272443 33 H 4.631629 5.287274 6.662878 7.261672 8.710585 34 H 3.879965 4.602663 6.243947 6.587563 7.955478 35 H 6.012230 7.084231 9.178131 8.922917 9.965466 36 H 1.080704 2.083065 4.441432 3.854081 4.912416 37 H 4.818310 3.473108 1.077488 2.232653 2.933935 38 H 6.183194 4.826871 2.704196 2.736410 2.159553 39 H 8.131415 6.855858 5.044654 4.638417 3.393148 40 H 6.937095 6.179308 5.903193 4.610611 3.394477 41 H 4.466057 3.771743 4.062182 2.659465 2.142663 42 H 2.683857 3.863075 6.046906 5.865846 7.061308 43 H 2.811375 3.521792 5.224708 5.426336 6.748048 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707821 2.444816 1.428009 2.446397 3.707503 32 H 12.423532 13.663362 13.857825 12.841819 11.519273 33 H 9.571726 10.922357 11.468957 10.768541 9.397756 34 H 8.950866 10.230313 10.612003 9.794534 8.452737 35 H 11.205057 12.235173 12.155574 11.027884 9.879927 36 H 6.234438 7.305032 7.293900 6.206737 4.909737 37 H 2.874395 4.204696 5.250113 5.291916 4.306343 38 H 1.080104 2.124025 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256092 9.406223 9.520416 8.510186 7.224793 43 H 7.745604 8.999747 9.366537 8.566510 7.241163 31 32 33 34 35 31 C 0.000000 32 H 15.211906 0.000000 33 H 12.888568 4.154640 0.000000 34 H 11.997312 5.009415 3.572250 0.000000 35 H 13.365397 5.625244 7.019785 4.248423 0.000000 36 H 8.610300 6.655280 5.400993 4.512645 5.829792 37 H 6.580143 10.663072 7.284523 6.992199 10.106259 38 H 4.566832 12.441862 9.307468 8.857461 11.472567 39 H 2.665477 14.556778 11.644460 11.036682 13.196296 40 H 2.667042 13.167248 11.389166 10.313649 11.154565 41 H 4.582822 10.756421 8.957264 7.908340 9.025025 42 H 10.843712 4.579110 3.826538 4.525508 6.120839 43 H 10.742672 5.144390 2.779160 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516007 0.000000 38 H 6.585165 2.201498 0.000000 39 H 8.301855 4.644656 2.446031 0.000000 40 H 6.531427 6.313594 4.946141 4.292323 0.000000 41 H 4.104436 4.788716 4.288762 4.944385 2.472119 42 H 2.671297 7.015212 8.421312 10.333198 8.852950 43 H 3.371087 6.043234 7.693359 9.814020 9.103058 41 42 43 41 H 0.000000 42 H 6.493648 0.000000 43 H 6.735276 1.779717 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): 0.3356622 0.0584122 0.0556086 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 2821.9889277100 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 = 2821.9537375914 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= 0.000052 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1754. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2908 1275. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2304. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3169 985. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.22D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001188 -0.000000282 -0.000000593 2 9 -0.000001722 0.000002910 0.000000649 3 9 0.000001064 -0.000000027 0.000000409 4 8 -0.000001605 0.000000054 -0.000000585 5 1 -0.000001784 0.000000692 -0.000000352 6 7 -0.000002340 -0.000000466 -0.000001156 7 7 -0.000000962 -0.000000714 -0.000000656 8 7 -0.000001032 -0.000000747 -0.000000747 9 7 0.000000659 -0.000000252 -0.000000032 10 7 0.000003628 -0.000000752 0.000001084 11 6 -0.000001606 -0.000000341 -0.000000784 12 6 -0.000002372 -0.000000613 -0.000001152 13 6 -0.000000675 -0.000000976 -0.000000702 14 6 -0.000000648 -0.000000006 -0.000000279 15 6 -0.000000509 0.000000795 0.000000151 16 6 -0.000001230 0.000001500 0.000000171 17 6 -0.000001051 0.000002219 0.000000548 18 6 -0.000000072 0.000002263 0.000001005 19 6 0.000000580 0.000001246 0.000000896 20 6 0.000000253 0.000000832 0.000000389 21 6 0.000000038 -0.000000213 -0.000000138 22 6 -0.000000134 -0.000000141 -0.000000059 23 6 -0.000000642 -0.000000395 -0.000000454 24 6 0.000000321 -0.000000439 0.000000069 25 6 0.000001042 -0.000000435 0.000000191 26 6 0.000000772 -0.000000628 0.000000054 27 6 0.000001413 -0.000000549 0.000000301 28 6 0.000002372 -0.000000619 0.000000687 29 6 0.000002642 -0.000000537 0.000000889 30 6 0.000001981 -0.000000369 0.000000597 31 6 0.000003122 -0.000000763 0.000000701 32 1 -0.000001533 -0.000000293 -0.000000721 33 1 -0.000002616 -0.000000725 -0.000001317 34 1 -0.000001931 0.000001505 -0.000000050 35 1 -0.000000039 0.000002801 0.000001250 36 1 0.000000760 -0.000000183 0.000000203 37 1 -0.000001023 -0.000000467 -0.000000557 38 1 0.000000047 -0.000000686 -0.000000292 39 1 0.000001235 -0.000000790 0.000000093 40 1 0.000003397 -0.000000449 0.000001092 41 1 0.000002195 -0.000000296 0.000000694 42 1 0.000000087 -0.000001178 -0.000000496 43 1 -0.000000893 -0.000001486 -0.000001002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003628 RMS 0.000001161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000156 RMS 0.000000028 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 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 30 DE= -2.27D-11 DEPred=-1.97D-11 R= 1.16D+00 Trust test= 1.16D+00 RLast= 1.14D-04 DXMaxT set to 1.56D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00090 0.00345 0.00515 0.00611 0.01060 Eigenvalues --- 0.01171 0.01355 0.01509 0.01614 0.01839 Eigenvalues --- 0.01856 0.01875 0.01937 0.02070 0.02118 Eigenvalues --- 0.02124 0.02180 0.02183 0.02187 0.02223 Eigenvalues --- 0.02225 0.02237 0.02247 0.02254 0.02258 Eigenvalues --- 0.02298 0.02354 0.02475 0.02490 0.02499 Eigenvalues --- 0.02618 0.02737 0.03668 0.04638 0.05403 Eigenvalues --- 0.05546 0.06355 0.06424 0.07017 0.07359 Eigenvalues --- 0.07944 0.08359 0.09155 0.11959 0.12713 Eigenvalues --- 0.15029 0.15694 0.15896 0.15967 0.15990 Eigenvalues --- 0.16004 0.16007 0.16014 0.16049 0.16085 Eigenvalues --- 0.16112 0.16587 0.19834 0.21983 0.22118 Eigenvalues --- 0.22696 0.22993 0.23231 0.23617 0.23792 Eigenvalues --- 0.23918 0.24270 0.24529 0.24868 0.25017 Eigenvalues --- 0.25084 0.25545 0.25650 0.25860 0.26413 Eigenvalues --- 0.28353 0.28664 0.32883 0.33845 0.34705 Eigenvalues --- 0.34898 0.35368 0.35521 0.35782 0.35828 Eigenvalues --- 0.35875 0.35920 0.35949 0.36085 0.36222 Eigenvalues --- 0.36335 0.36461 0.36835 0.38143 0.40465 Eigenvalues --- 0.41222 0.41491 0.41895 0.42297 0.42965 Eigenvalues --- 0.43822 0.45395 0.45588 0.46208 0.46685 Eigenvalues --- 0.47015 0.47274 0.47458 0.48939 0.49806 Eigenvalues --- 0.50350 0.51841 0.52211 0.52514 0.53351 Eigenvalues --- 0.54221 0.54783 0.55951 0.56750 0.57588 Eigenvalues --- 0.60651 0.67503 1.28822 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-7.38606832D-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= 8.96324210D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001467 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 3.33857 0.00000 0.00000 0.00000 0.00000 3.33857 R2 3.16845 0.00000 0.00000 0.00000 0.00000 3.16845 R3 2.54961 -0.00000 0.00000 -0.00000 -0.00000 2.54961 R4 2.60348 0.00000 0.00000 -0.00000 -0.00000 2.60348 R5 1.82366 0.00000 0.00000 0.00000 0.00000 1.82366 R6 2.66043 0.00000 0.00000 -0.00000 -0.00000 2.66043 R7 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R8 2.49036 0.00000 0.00000 0.00000 0.00000 2.49036 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48893 -0.00000 0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 0.00000 0.00000 0.00000 0.00000 2.53972 R12 2.71945 -0.00000 0.00000 -0.00000 -0.00000 2.71945 R13 2.53348 -0.00000 0.00000 -0.00000 -0.00000 2.53348 R14 2.51833 0.00000 0.00000 0.00000 0.00000 2.51833 R15 2.19015 0.00000 0.00000 0.00000 0.00000 2.19015 R16 2.03587 -0.00000 0.00000 -0.00000 -0.00000 2.03587 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92227 -0.00000 0.00000 -0.00000 -0.00000 2.92227 R19 2.04700 0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05588 -0.00000 0.00000 -0.00000 -0.00000 2.05588 R21 2.93882 0.00000 0.00000 0.00000 0.00000 2.93882 R22 2.78266 -0.00000 0.00000 -0.00000 -0.00000 2.78266 R23 2.63450 0.00000 0.00000 0.00000 0.00000 2.63450 R24 2.62786 -0.00000 0.00000 -0.00000 -0.00000 2.62786 R25 2.61310 -0.00000 0.00000 -0.00000 -0.00000 2.61310 R26 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R27 2.63003 -0.00000 0.00000 0.00000 0.00000 2.63003 R28 2.61775 -0.00000 0.00000 -0.00000 -0.00000 2.61775 R29 2.05252 -0.00000 0.00000 -0.00000 -0.00000 2.05252 R30 2.58171 -0.00000 0.00000 -0.00000 -0.00000 2.58171 R31 2.60113 0.00000 0.00000 0.00000 0.00000 2.60113 R32 2.04223 0.00000 0.00000 0.00000 0.00000 2.04223 R33 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R34 2.03616 0.00000 0.00000 0.00000 0.00000 2.03616 R35 2.77325 0.00000 0.00000 0.00000 0.00000 2.77325 R36 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R37 2.64207 0.00000 0.00000 0.00000 0.00000 2.64207 R38 2.61230 0.00000 0.00000 -0.00000 -0.00000 2.61230 R39 2.04110 0.00000 0.00000 -0.00000 -0.00000 2.04110 R40 2.64058 -0.00000 0.00000 -0.00000 -0.00000 2.64058 R41 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R42 2.64229 -0.00000 0.00000 -0.00000 -0.00000 2.64229 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R45 2.04086 -0.00000 0.00000 -0.00000 -0.00000 2.04086 R46 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 A1 1.55281 0.00000 0.00000 0.00000 0.00000 1.55281 A2 1.90712 0.00000 0.00000 0.00000 0.00000 1.90712 A3 1.78887 -0.00000 0.00000 -0.00000 -0.00000 1.78887 A4 1.78510 0.00000 0.00000 0.00000 0.00000 1.78510 A5 1.91589 -0.00000 0.00000 -0.00000 -0.00000 1.91589 A6 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A7 2.25339 0.00000 0.00000 -0.00000 -0.00000 2.25339 A8 1.95723 0.00000 0.00000 0.00000 0.00000 1.95723 A9 2.01034 -0.00000 0.00000 -0.00000 -0.00000 2.01034 A10 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A11 2.12192 0.00000 0.00000 0.00000 0.00000 2.12192 A12 1.92446 0.00000 0.00000 0.00000 0.00000 1.92446 A13 2.21970 -0.00000 0.00000 -0.00000 -0.00000 2.21970 A14 2.13902 -0.00000 0.00000 -0.00000 -0.00000 2.13902 A15 1.92989 -0.00000 0.00000 -0.00000 -0.00000 1.92989 A16 1.87877 0.00000 0.00000 0.00000 0.00000 1.87877 A17 1.91740 0.00000 0.00000 0.00000 0.00000 1.91740 A18 1.92798 0.00000 0.00000 0.00000 0.00000 1.92798 A19 1.88826 0.00000 0.00000 -0.00000 -0.00000 1.88826 A20 1.92181 -0.00000 0.00000 -0.00000 -0.00000 1.92181 A21 1.83125 0.00000 0.00000 0.00000 0.00000 1.83125 A22 1.95281 0.00000 0.00000 -0.00000 -0.00000 1.95281 A23 1.95658 -0.00000 0.00000 0.00000 0.00000 1.95658 A24 1.91922 -0.00000 0.00000 0.00000 0.00000 1.91922 A25 1.94803 0.00000 0.00000 0.00000 0.00000 1.94803 A26 1.85764 -0.00000 0.00000 -0.00000 -0.00000 1.85764 A27 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A28 2.12566 -0.00000 0.00000 -0.00000 -0.00000 2.12566 A29 2.06198 -0.00000 0.00000 0.00000 0.00000 2.06198 A30 2.06487 -0.00000 0.00000 0.00000 0.00000 2.06487 A31 2.13967 -0.00000 0.00000 0.00000 0.00000 2.13967 A32 2.07712 0.00000 0.00000 -0.00000 -0.00000 2.07712 A33 2.06157 0.00000 0.00000 0.00000 0.00000 2.06157 A34 2.08879 0.00000 0.00000 0.00000 0.00000 2.08879 A35 2.13195 -0.00000 0.00000 -0.00000 -0.00000 2.13195 A36 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A37 2.05453 -0.00000 0.00000 -0.00000 -0.00000 2.05453 A38 2.14004 0.00000 0.00000 0.00000 0.00000 2.14004 A39 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 A40 2.03362 -0.00000 0.00000 0.00000 0.00000 2.03362 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.16342 -0.00000 0.00000 -0.00000 -0.00000 2.16342 A43 2.22609 0.00000 0.00000 0.00000 0.00000 2.22609 A44 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 A45 2.01429 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2.09488 A64 2.09907 0.00000 0.00000 -0.00000 -0.00000 2.09907 A65 2.09150 -0.00000 0.00000 -0.00000 -0.00000 2.09150 A66 2.09262 -0.00000 0.00000 0.00000 0.00000 2.09262 A67 2.08761 0.00000 0.00000 0.00000 0.00000 2.08761 A68 2.09416 0.00000 0.00000 0.00000 0.00000 2.09416 A69 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A70 2.10431 -0.00000 0.00000 0.00000 0.00000 2.10431 A71 2.07958 0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A73 3.14200 -0.00000 0.00000 -0.00000 -0.00000 3.14200 A74 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00594 0.00000 0.00000 0.00000 0.00000 -0.00594 D2 3.08046 0.00000 0.00000 0.00000 0.00000 3.08046 D3 0.00231 -0.00000 0.00000 -0.00000 -0.00000 0.00231 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13792 D5 -2.84931 0.00000 0.00000 0.00000 0.00000 -2.84931 D6 -0.76889 -0.00000 0.00000 0.00000 0.00000 -0.76889 D7 1.31659 -0.00000 0.00000 -0.00000 -0.00000 1.31659 D8 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D9 3.13666 0.00000 0.00000 0.00000 0.00000 3.13667 D10 -0.01124 -0.00000 0.00000 -0.00000 -0.00000 -0.01124 D11 3.13337 0.00000 0.00000 0.00000 0.00000 3.13337 D12 -0.01275 -0.00000 0.00000 -0.00000 -0.00000 -0.01275 D13 -3.04142 -0.00000 0.00000 0.00000 0.00000 -3.04142 D14 0.00595 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12773 0.00000 0.00000 0.00000 0.00000 -3.12773 D16 0.01588 0.00000 0.00000 0.00000 0.00000 0.01589 D17 -3.12856 0.00000 0.00000 0.00000 0.00000 -3.12856 D18 3.03233 0.00000 0.00000 0.00000 0.00000 3.03233 D19 -0.11211 -0.00000 0.00000 -0.00000 -0.00000 -0.11212 D20 1.76022 -0.00000 0.00000 -0.00000 -0.00000 1.76021 D21 -0.34728 -0.00000 0.00000 -0.00000 -0.00000 -0.34728 D22 -2.43999 -0.00000 0.00000 -0.00000 -0.00000 -2.43999 D23 -1.24429 0.00000 0.00000 -0.00000 -0.00000 -1.24429 D24 2.93140 0.00000 0.00000 -0.00000 -0.00000 2.93140 D25 0.83870 0.00000 0.00000 -0.00000 -0.00000 0.83870 D26 0.00804 -0.00000 0.00000 -0.00000 -0.00000 0.00804 D27 -3.08098 -0.00000 0.00000 -0.00000 -0.00000 -3.08098 D28 -0.00635 -0.00000 0.00000 0.00000 0.00000 -0.00635 D29 -3.13879 0.00000 0.00000 -0.00000 -0.00000 -3.13879 D30 1.21141 0.00000 0.00000 0.00000 0.00000 1.21141 D31 -0.89141 -0.00000 0.00000 -0.00000 -0.00000 -0.89141 D32 -2.94889 0.00000 0.00000 0.00000 0.00000 -2.94889 D33 -2.99383 0.00000 0.00000 0.00000 0.00000 -2.99383 D34 1.18653 -0.00000 0.00000 0.00000 0.00000 1.18653 D35 -0.87095 -0.00000 0.00000 0.00000 0.00000 -0.87095 D36 -0.88908 0.00000 0.00000 0.00000 0.00000 -0.88908 D37 -2.99190 -0.00000 0.00000 0.00000 0.00000 -2.99190 D38 1.23380 -0.00000 0.00000 0.00000 0.00000 1.23380 D39 -0.06905 -0.00000 0.00000 0.00000 0.00000 -0.06905 D40 -3.12420 -0.00000 0.00000 0.00000 0.00000 -3.12420 D41 1.95869 -0.00000 0.00000 0.00000 0.00000 1.95869 D42 -1.09646 -0.00000 0.00000 0.00000 0.00000 -1.09646 D43 -2.21183 0.00000 0.00000 0.00000 0.00000 -2.21183 D44 1.01621 0.00000 0.00000 0.00000 0.00000 1.01621 D45 0.10711 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0.00000 0.00000 0.00000 -3.10158 D64 0.08206 0.00000 0.00000 0.00000 0.00000 0.08206 D65 0.08591 0.00000 0.00000 0.00000 0.00000 0.08592 D66 -3.01363 0.00000 0.00000 0.00000 0.00000 -3.01363 D67 -0.03782 -0.00000 0.00000 -0.00000 -0.00000 -0.03782 D68 3.05958 -0.00000 0.00000 -0.00000 -0.00000 3.05958 D69 3.05048 -0.00000 0.00000 -0.00000 -0.00000 3.05048 D70 -0.04363 0.00000 0.00000 -0.00000 -0.00000 -0.04363 D71 0.08517 -0.00000 0.00000 0.00000 0.00000 0.08518 D72 -3.11610 0.00000 0.00000 0.00000 0.00000 -3.11610 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01683 -0.00000 0.00000 0.00000 0.00000 0.01683 D75 0.00174 0.00000 0.00000 -0.00000 -0.00000 0.00174 D76 3.13365 0.00000 0.00000 0.00000 0.00000 3.13365 D77 -3.13332 -0.00000 0.00000 -0.00000 -0.00000 -3.13333 D78 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D79 -3.08869 -0.00000 0.00000 -0.00002 -0.00002 -3.08871 D80 0.05396 -0.00000 0.00000 -0.00002 -0.00002 0.05394 D81 0.06314 -0.00000 0.00000 -0.00002 -0.00002 0.06312 D82 -3.07740 -0.00000 0.00000 -0.00002 -0.00002 -3.07742 D83 -3.13849 0.00000 0.00000 0.00000 0.00000 -3.13849 D84 0.00762 -0.00000 0.00000 -0.00000 -0.00000 0.00762 D85 0.00205 0.00000 0.00000 -0.00000 -0.00000 0.00205 D86 -3.13503 -0.00000 0.00000 -0.00000 -0.00000 -3.13503 D87 3.13865 0.00000 0.00000 -0.00000 -0.00000 3.13865 D88 -0.00152 -0.00000 0.00000 -0.00000 -0.00000 -0.00152 D89 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D90 3.14110 -0.00000 0.00000 0.00000 0.00000 3.14110 D91 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13654 0.00000 0.00000 0.00000 0.00000 3.13655 D94 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00380 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14090 0.00000 0.00000 -0.00000 -0.00000 3.14090 D97 3.13939 0.00000 0.00000 0.00000 0.00000 3.13939 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D99 0.00110 0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D106 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.745613D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232981 5.345029 7.761930 2 9 0 -0.190506 7.364967 1.404115 3 9 0 2.984927 10.101590 4.850509 4 8 0 2.750447 5.900376 5.089307 5 1 0 1.807507 5.708607 5.015875 6 7 0 4.881589 6.221701 1.538582 7 7 0 4.823729 8.230822 2.567279 8 7 0 4.701905 7.230220 3.467405 9 7 0 1.897487 7.717778 8.766771 10 7 0 -0.126117 9.166918 15.928872 11 6 0 4.932431 7.573713 1.431013 12 6 0 4.726894 6.044474 2.835256 13 6 0 4.432865 7.515261 4.852070 14 6 0 2.936208 7.293471 5.171724 15 6 0 2.054725 8.057734 4.143423 16 6 0 1.276308 7.346439 3.231455 17 6 0 0.556283 8.057453 2.289044 18 6 0 0.540334 9.448896 2.264293 19 6 0 1.343769 10.158569 3.141664 20 6 0 2.091776 9.443503 4.033641 21 6 0 2.580965 7.822246 6.499323 22 6 0 2.227446 7.106035 7.620355 23 6 0 1.797223 5.503446 9.373218 24 6 0 1.660097 6.849269 9.749258 25 6 0 1.279788 7.324116 11.084756 26 6 0 1.086481 6.437882 12.147352 27 6 0 0.724812 6.907750 13.396098 28 6 0 0.552450 8.280025 13.595322 29 6 0 0.745394 9.175290 12.538746 30 6 0 1.106495 8.695442 11.294962 31 6 0 0.178048 8.769362 14.883570 32 1 0 5.059819 8.087026 0.492433 33 1 0 4.632976 5.108145 3.356888 34 1 0 1.257844 6.267794 3.199755 35 1 0 -0.142537 9.934036 1.572887 36 1 0 2.587620 8.896363 6.618275 37 1 0 1.651077 4.629206 9.985856 38 1 0 1.220114 5.374661 12.011974 39 1 0 0.576790 6.220015 14.215285 40 1 0 0.611298 10.235030 12.697883 41 1 0 1.257296 9.376955 10.471279 42 1 0 4.710499 8.546188 5.035054 43 1 0 5.017463 6.852201 5.486246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097552 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802505 4.447516 4.551040 0.965040 0.000000 6 N 6.820099 5.201084 5.442401 4.153633 4.669562 7 N 6.482606 5.219694 3.477658 4.011248 4.631932 8 N 5.300234 5.311403 3.620187 2.864829 3.618094 9 N 2.598499 7.661128 4.711920 4.189777 4.256065 10 N 9.320468 14.636248 11.544797 11.680800 11.610010 11 C 7.234264 5.127258 4.677166 4.576487 5.108327 12 C 5.566053 5.288921 4.853440 3.001309 3.659334 13 C 4.244607 5.769448 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826850 1.407840 1.951935 15 C 4.525940 3.608988 2.354272 2.456200 2.518072 16 C 5.044410 2.343300 3.623751 2.777732 2.479682 17 C 6.334117 1.349196 4.078959 4.160386 3.810282 18 C 7.066172 2.369977 3.618087 5.045523 4.813179 19 C 6.731101 3.630053 2.369978 4.889199 4.850761 20 C 5.542343 4.055062 1.377704 3.755267 3.872343 21 C 2.802119 5.818187 2.842038 2.389656 2.695613 22 C 1.766696 6.674966 4.149599 2.851902 2.985376 23 C 1.676672 8.421575 6.558084 4.406595 4.362183 24 C 2.557422 8.563416 6.027479 4.878976 4.871115 25 C 3.983282 9.791743 7.034749 6.335241 6.302355 26 C 4.662694 10.858514 8.382767 7.271430 7.204838 27 C 6.038254 12.035551 9.398714 8.609341 8.534536 28 C 6.742910 12.248054 9.257797 9.101989 9.044018 29 C 6.300935 11.319592 8.061174 8.380897 8.351022 30 C 4.997654 10.063858 6.858334 7.001795 6.988529 31 C 8.164958 13.557428 10.503129 10.525012 10.459195 32 H 8.267718 5.377587 5.230341 5.589803 6.057718 33 H 5.022001 5.672085 5.466394 2.678213 3.331077 34 H 4.755610 2.554570 4.517278 2.435830 1.978159 35 H 8.062650 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103329 2.176103 3.367520 3.652130 37 H 2.407667 9.193590 7.622200 5.176937 5.088250 38 H 4.369171 10.884753 8.760423 7.109262 7.028653 39 H 6.719699 12.885097 10.419442 9.386715 9.295447 40 H 7.134815 11.680297 8.199585 9.014189 8.996258 41 H 4.954690 9.399876 5.924766 6.578884 6.597040 42 H 4.880714 6.212796 2.330436 3.293185 4.059507 43 H 3.899185 6.636991 3.885086 2.490561 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961773 6.874577 6.015460 0.000000 10 N 15.518759 14.279686 13.503657 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940087 15.437459 12 C 1.317841 2.204837 1.343961 6.781472 14.308884 13 C 3.585227 2.425917 1.439071 4.668409 12.091644 14 C 4.258276 3.350298 2.454870 3.766078 11.340365 15 C 4.259973 3.190858 2.854705 4.638496 12.036743 16 C 4.138708 3.715839 3.435679 5.582426 12.903695 17 C 4.758303 4.280020 4.388512 6.623832 13.701879 18 C 5.457832 4.463516 4.867101 6.864463 13.683728 19 C 5.530367 4.019483 4.467484 6.156776 12.909556 20 C 4.938459 3.329321 3.468720 5.041665 12.103391 21 C 5.697681 4.545096 3.747187 2.370522 9.902163 22 C 6.694362 5.791322 4.835841 1.340661 8.877948 23 C 8.450487 7.932158 6.804231 2.298064 7.752217 24 C 8.842345 7.968569 6.989950 1.332645 6.837374 25 C 10.262443 9.269793 8.351272 2.430962 5.370098 26 C 11.269232 10.438365 9.436131 3.704618 4.818498 27 C 12.583725 11.653968 10.700476 4.843756 3.498981 28 C 12.974711 11.826410 10.995216 5.043823 2.586985 29 C 12.117566 10.814573 10.085956 4.204694 3.500366 30 C 10.749776 9.497693 8.737534 2.823694 4.818168 31 C 14.377155 13.174346 12.375906 6.440304 1.158976 32 H 2.146073 2.093179 3.116517 8.865741 16.320042 33 H 2.146638 3.226605 2.126069 6.599995 14.041987 34 H 3.986621 4.119350 3.586009 5.788201 13.128241 35 H 6.246955 5.343553 5.862460 7.799068 14.376476 36 H 6.182184 4.674794 4.144179 2.545855 9.701793 37 H 9.183065 8.835873 7.652648 3.329590 7.685616 38 H 11.127256 10.504569 9.411463 4.059603 5.615660 39 H 13.387685 12.560091 11.556557 5.802916 3.480617 40 H 12.604451 11.153052 10.533929 4.841950 3.481944 41 H 10.143185 8.746787 8.094939 2.463343 5.634117 42 H 4.202122 2.490420 2.046794 4.746052 11.935386 43 H 4.000006 3.233960 2.078026 4.609265 11.868563 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249277 3.197754 1.546399 0.000000 15 C 3.984048 3.592353 2.540080 1.555157 0.000000 16 C 4.081725 3.709262 3.552287 2.553961 1.394116 17 C 4.485632 4.663092 4.678778 3.815436 2.384124 18 C 4.847802 5.426174 5.058392 4.340417 2.785649 19 C 4.741972 5.335278 4.410791 3.855618 2.433616 20 C 4.282418 4.464680 3.141439 2.575060 1.390604 21 C 5.592757 4.603354 2.497442 1.472522 2.425417 22 C 6.770791 5.501938 3.562968 2.556026 3.608963 23 C 8.786020 7.184750 5.606674 4.706807 5.825929 24 C 8.968065 7.606337 5.666943 4.772798 5.748174 25 C 10.324672 9.031848 6.987475 6.140734 7.022879 26 C 11.442088 10.006124 8.098159 7.267250 8.223400 27 C 12.700819 11.326662 9.333763 8.525220 9.418233 28 C 12.948108 11.755964 9.596194 8.809801 9.573120 29 C 11.978232 10.945870 8.685513 7.912896 8.569990 30 C 10.639246 9.576093 7.346321 6.542738 7.242260 31 C 14.317996 13.163543 10.968465 10.203218 10.926073 32 H 1.077335 3.125969 4.441443 5.199540 4.728761 33 H 3.142880 1.075933 2.840743 3.308822 3.995760 34 H 4.282110 3.495288 3.790393 2.785244 2.174722 35 H 5.598800 6.358744 6.126811 5.422442 3.867315 36 H 5.844247 5.198172 2.903766 2.187073 2.666865 37 H 9.624071 7.911682 6.513326 5.650287 6.786145 38 H 11.426892 9.846741 8.134382 7.308614 8.355211 39 H 13.573566 12.114422 10.208662 9.407718 10.344269 40 H 12.357069 11.479124 9.141023 8.408391 8.944433 41 H 9.923945 9.025097 6.717563 5.936744 6.512910 42 H 3.739528 3.331358 1.083224 2.176254 2.843717 43 H 4.119796 2.786503 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550702 4.677725 4.974499 4.273515 2.991215 22 C 4.497210 5.667526 6.084632 5.491586 4.283302 23 C 6.433446 7.632064 8.226978 7.791538 6.642431 24 C 6.547994 7.637598 8.002289 7.396745 6.291635 25 C 7.853333 8.855833 9.102859 8.433916 7.407384 26 C 8.964080 10.004517 10.345982 9.747417 8.710722 27 C 10.189041 11.167670 11.419655 10.775173 9.795623 28 C 10.430977 11.308468 11.391164 10.650544 9.754432 29 C 9.500117 10.312211 10.280141 9.467314 8.615189 30 C 8.177334 9.045237 9.079715 8.286937 7.365946 31 C 11.789939 12.620299 12.642751 11.881126 11.038015 32 H 4.729235 4.848766 5.041817 5.011860 4.815544 33 H 4.036448 5.143748 6.065114 6.030919 5.070604 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948715 4.855135 4.842916 3.902199 2.688039 37 H 7.290112 8.496609 9.169825 8.804048 7.668150 38 H 8.999366 10.108086 10.586727 10.078863 8.998281 39 H 11.063574 12.066972 12.379548 11.778181 10.786655 40 H 9.919650 10.634321 10.463405 9.584555 8.825384 41 H 7.519202 8.317539 8.238557 7.371679 6.491838 42 H 4.060299 5.003692 5.087462 4.185638 2.943757 43 H 4.395974 5.619329 6.096596 5.470389 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792430 3.598290 2.551851 1.467538 0.000000 26 C 6.004180 4.716136 3.012332 2.499826 1.397100 27 C 7.200493 5.971301 4.393824 3.765317 2.413226 28 C 7.394432 6.315386 5.204326 4.250429 2.783114 29 C 6.455593 5.537948 4.960781 3.745437 2.413816 30 C 5.092611 4.157582 3.789333 2.470634 1.398124 31 C 8.773063 7.727935 6.606959 5.678413 4.211122 32 H 6.503657 7.732525 9.807536 9.938761 11.272443 33 H 4.631630 5.287276 6.662882 7.261675 8.710588 34 H 3.879964 4.602660 6.243941 6.587557 7.955472 35 H 6.012228 7.084227 9.178124 8.922910 9.965457 36 H 1.080704 2.083065 4.441432 3.854081 4.912416 37 H 4.818310 3.473108 1.077488 2.232654 2.933936 38 H 6.183196 4.826873 2.704196 2.736410 2.159553 39 H 8.131416 6.855859 5.044654 4.638417 3.393148 40 H 6.937093 6.179307 5.903194 4.610611 3.394477 41 H 4.466055 3.771742 4.062183 2.659465 2.142663 42 H 2.683857 3.863077 6.046910 5.865851 7.061312 43 H 2.811376 3.521796 5.224714 5.426342 6.748054 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423536 13.663365 13.857825 12.841816 11.519270 33 H 9.571734 10.922365 11.468960 10.768542 9.397755 34 H 8.950854 10.230301 10.611996 9.794534 8.452737 35 H 11.205039 12.235155 12.155562 11.027881 9.879926 36 H 6.234440 7.305033 7.293899 6.206736 4.909736 37 H 2.874395 4.204697 5.250115 5.291918 4.306345 38 H 1.080104 2.124025 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256103 9.406233 9.520420 8.510183 7.224789 43 H 7.745619 8.999760 9.366543 8.566509 7.241160 31 32 33 34 35 31 C 0.000000 32 H 15.211906 0.000000 33 H 12.888572 4.154640 0.000000 34 H 11.997305 5.009413 3.572254 0.000000 35 H 13.365385 5.625241 7.019787 4.248423 0.000000 36 H 8.610299 6.655279 5.400993 4.512645 5.829791 37 H 6.580145 10.663073 7.284526 6.992193 10.106252 38 H 4.566832 12.441869 9.307480 8.857444 11.472544 39 H 2.665477 14.556783 11.644470 11.036667 13.196272 40 H 2.667042 13.167242 11.389163 10.313652 11.154568 41 H 4.582822 10.756414 8.957260 7.908346 9.025034 42 H 10.843716 4.579111 3.826538 4.525509 6.120840 43 H 10.742678 5.144390 2.779159 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585169 2.201497 0.000000 39 H 8.301857 4.644657 2.446031 0.000000 40 H 6.531424 6.313596 4.946141 4.292323 0.000000 41 H 4.104432 4.788718 4.288762 4.944385 2.472119 42 H 2.671297 7.015215 8.421329 10.333212 8.852942 43 H 3.371087 6.043240 7.693381 9.814039 9.103050 41 42 43 41 H 0.000000 42 H 6.493637 0.000000 43 H 6.735264 1.779717 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): 0.3356621 0.0584122 0.0556087 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 2821.9891116998 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 = 2821.9539215783 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1784. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1756 1272. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 28. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1925 1808. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 3 cycles NFock= 3 Conv=0.55D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001222 -0.000000280 -0.000000549 2 9 -0.000001726 0.000002898 0.000000637 3 9 0.000001068 0.000000008 0.000000448 4 8 -0.000001589 0.000000049 -0.000000602 5 1 -0.000001779 0.000000714 -0.000000363 6 7 -0.000002566 -0.000000379 -0.000001087 7 7 -0.000000711 -0.000000552 -0.000000662 8 7 -0.000001343 -0.000000833 -0.000000812 9 7 0.000000627 -0.000000357 0.000000108 10 7 0.000003648 -0.000000773 0.000001024 11 6 -0.000001607 -0.000000472 -0.000000800 12 6 -0.000002001 -0.000000706 -0.000001189 13 6 -0.000000726 -0.000000954 -0.000000659 14 6 -0.000000721 -0.000000054 -0.000000272 15 6 -0.000000447 0.000000702 0.000000207 16 6 -0.000001259 0.000001462 0.000000131 17 6 -0.000001046 0.000002213 0.000000562 18 6 -0.000000142 0.000002173 0.000000954 19 6 0.000000567 0.000001474 0.000000880 20 6 0.000000318 0.000000803 0.000000393 21 6 0.000000030 -0.000000203 -0.000000092 22 6 -0.000000116 -0.000000157 -0.000000060 23 6 -0.000000616 -0.000000353 -0.000000436 24 6 0.000000332 -0.000000360 -0.000000027 25 6 0.000001042 -0.000000463 0.000000171 26 6 0.000000793 -0.000000612 -0.000000027 27 6 0.000001461 -0.000000755 0.000000240 28 6 0.000002406 -0.000000653 0.000000579 29 6 0.000002664 -0.000000424 0.000000726 30 6 0.000001993 -0.000000447 0.000000547 31 6 0.000003011 -0.000000623 0.000001062 32 1 -0.000001542 -0.000000279 -0.000000702 33 1 -0.000002629 -0.000000712 -0.000001321 34 1 -0.000001930 0.000001506 -0.000000046 35 1 -0.000000035 0.000002815 0.000001243 36 1 0.000000760 -0.000000177 0.000000202 37 1 -0.000001022 -0.000000412 -0.000000596 38 1 0.000000062 -0.000000644 -0.000000271 39 1 0.000001243 -0.000000796 0.000000144 40 1 0.000003370 -0.000000419 0.000001116 41 1 0.000002170 -0.000000304 0.000000713 42 1 0.000000083 -0.000001159 -0.000000496 43 1 -0.000000877 -0.000001503 -0.000001017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003648 RMS 0.000001160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000179 RMS 0.000000030 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 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 31 DE= 2.32D-11 DEPred=-1.75D-12 R=-1.33D+01 Trust test=-1.33D+01 RLast= 4.55D-05 DXMaxT set to 7.81D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00093 0.00353 0.00513 0.00609 0.01050 Eigenvalues --- 0.01169 0.01356 0.01508 0.01616 0.01839 Eigenvalues --- 0.01846 0.01873 0.01952 0.02070 0.02118 Eigenvalues --- 0.02124 0.02167 0.02183 0.02188 0.02223 Eigenvalues --- 0.02226 0.02236 0.02248 0.02254 0.02259 Eigenvalues --- 0.02302 0.02354 0.02471 0.02490 0.02499 Eigenvalues --- 0.02622 0.02732 0.03663 0.04647 0.05404 Eigenvalues --- 0.05547 0.06367 0.06438 0.07024 0.07367 Eigenvalues --- 0.07945 0.08361 0.09153 0.11990 0.12715 Eigenvalues --- 0.14922 0.15704 0.15886 0.15967 0.15989 Eigenvalues --- 0.16004 0.16007 0.16014 0.16051 0.16086 Eigenvalues --- 0.16114 0.16582 0.19819 0.21950 0.22097 Eigenvalues --- 0.22724 0.22991 0.23201 0.23610 0.23785 Eigenvalues --- 0.23920 0.24281 0.24555 0.24875 0.25022 Eigenvalues --- 0.25088 0.25555 0.25647 0.25861 0.26425 Eigenvalues --- 0.28369 0.28675 0.32872 0.33938 0.34691 Eigenvalues --- 0.34900 0.35368 0.35525 0.35786 0.35830 Eigenvalues --- 0.35875 0.35918 0.35951 0.36089 0.36232 Eigenvalues --- 0.36338 0.36473 0.36821 0.38190 0.40488 Eigenvalues --- 0.41200 0.41558 0.41904 0.42319 0.42965 Eigenvalues --- 0.43790 0.45380 0.45607 0.46212 0.46682 Eigenvalues --- 0.47000 0.47270 0.47459 0.48990 0.49826 Eigenvalues --- 0.50331 0.51866 0.52194 0.52525 0.53346 Eigenvalues --- 0.54222 0.54779 0.55916 0.56793 0.57590 Eigenvalues --- 0.60578 0.67580 1.28814 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-1.60613747D-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= 9.32385772D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004790 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 3.33857 0.00000 0.00000 0.00000 0.00000 3.33857 R2 3.16845 -0.00000 0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 -0.00000 0.00000 0.00000 0.00000 2.54961 R4 2.60348 0.00000 0.00000 0.00000 0.00000 2.60348 R5 1.82366 0.00000 0.00000 0.00000 0.00000 1.82366 R6 2.66043 0.00000 0.00000 -0.00000 -0.00000 2.66043 R7 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R8 2.49036 -0.00000 0.00000 -0.00000 -0.00000 2.49036 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48893 -0.00000 0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 0.00000 0.00000 0.00000 0.00000 2.53972 R12 2.71945 0.00000 0.00000 -0.00000 -0.00000 2.71945 R13 2.53348 -0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.51833 -0.00000 0.00000 -0.00000 -0.00000 2.51833 R15 2.19015 -0.00000 0.00000 -0.00000 -0.00000 2.19015 R16 2.03587 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2.03616 R35 2.77325 -0.00000 0.00000 -0.00000 -0.00000 2.77325 R36 2.64014 -0.00000 0.00000 -0.00000 -0.00000 2.64014 R37 2.64207 -0.00000 0.00000 -0.00000 -0.00000 2.64207 R38 2.61230 0.00000 0.00000 0.00000 0.00000 2.61230 R39 2.04110 -0.00000 0.00000 0.00000 0.00000 2.04110 R40 2.64058 0.00000 0.00000 0.00000 0.00000 2.64058 R41 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R42 2.64229 0.00000 0.00000 0.00000 0.00000 2.64229 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R45 2.04086 0.00000 0.00000 0.00000 0.00000 2.04086 R46 2.04025 -0.00000 0.00000 0.00000 0.00000 2.04025 A1 1.55281 -0.00000 0.00000 -0.00000 -0.00000 1.55281 A2 1.90712 -0.00000 0.00000 -0.00000 -0.00000 1.90712 A3 1.78887 0.00000 0.00000 0.00000 0.00000 1.78887 A4 1.78510 -0.00000 0.00000 -0.00000 -0.00000 1.78510 A5 1.91589 -0.00000 0.00000 0.00000 0.00000 1.91589 A6 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A7 2.25339 -0.00000 0.00000 -0.00000 -0.00000 2.25339 A8 1.95723 0.00000 0.00000 -0.00000 -0.00000 1.95723 A9 2.01034 0.00000 0.00000 0.00000 0.00000 2.01034 A10 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A11 2.12192 -0.00000 0.00000 -0.00000 -0.00000 2.12192 A12 1.92446 -0.00000 0.00000 -0.00000 -0.00000 1.92446 A13 2.21970 0.00000 0.00000 0.00000 0.00000 2.21970 A14 2.13902 -0.00000 0.00000 0.00000 0.00000 2.13902 A15 1.92989 0.00000 0.00000 0.00000 0.00000 1.92989 A16 1.87877 -0.00000 0.00000 0.00000 0.00000 1.87877 A17 1.91740 -0.00000 0.00000 -0.00000 -0.00000 1.91740 A18 1.92798 0.00000 0.00000 -0.00000 -0.00000 1.92798 A19 1.88826 -0.00000 0.00000 -0.00000 -0.00000 1.88826 A20 1.92181 0.00000 0.00000 0.00000 0.00000 1.92181 A21 1.83125 -0.00000 0.00000 -0.00000 -0.00000 1.83125 A22 1.95281 0.00000 0.00000 0.00000 0.00000 1.95281 A23 1.95658 0.00000 0.00000 -0.00000 -0.00000 1.95658 A24 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A25 1.94803 -0.00000 0.00000 -0.00000 -0.00000 1.94803 A26 1.85764 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-0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D106 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 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 0.000048 0.000004 NO Predicted change in Energy=-1.282135D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232949 5.345029 7.761925 2 9 0 -0.190485 7.365001 1.404086 3 9 0 2.984938 10.101590 4.850516 4 8 0 2.750419 5.900377 5.089303 5 1 0 1.807478 5.708617 5.015864 6 7 0 4.881583 6.221684 1.538592 7 7 0 4.823743 8.230805 2.567290 8 7 0 4.701901 7.230203 3.467415 9 7 0 1.897475 7.717780 8.766771 10 7 0 -0.126091 9.166911 15.928885 11 6 0 4.932442 7.573695 1.431025 12 6 0 4.726881 6.044457 2.835266 13 6 0 4.432855 7.515246 4.852078 14 6 0 2.936194 7.293470 5.171723 15 6 0 2.054725 8.057743 4.143417 16 6 0 1.276311 7.346456 3.231440 17 6 0 0.556301 8.057479 2.289024 18 6 0 0.540366 9.448922 2.264274 19 6 0 1.343798 10.158586 3.141654 20 6 0 2.091790 9.443512 4.033638 21 6 0 2.580950 7.822246 6.499322 22 6 0 2.227427 7.106036 7.620352 23 6 0 1.797200 5.503447 9.373215 24 6 0 1.660085 6.849271 9.749257 25 6 0 1.279784 7.324116 11.084758 26 6 0 1.086562 6.437887 12.147374 27 6 0 0.724901 6.907753 13.396122 28 6 0 0.552461 8.280021 13.595329 29 6 0 0.745320 9.175281 12.538733 30 6 0 1.106414 8.695435 11.294947 31 6 0 0.178068 8.769356 14.883580 32 1 0 5.059841 8.087008 0.492446 33 1 0 4.632951 5.108129 3.356896 34 1 0 1.257838 6.267811 3.199737 35 1 0 -0.142493 9.934069 1.572861 36 1 0 2.587613 8.896362 6.618276 37 1 0 1.651045 4.629208 9.985852 38 1 0 1.220262 5.374673 12.012010 39 1 0 0.576946 6.220023 14.215325 40 1 0 0.611163 10.235015 12.697856 41 1 0 1.257151 9.376943 10.471247 42 1 0 4.710497 8.546170 5.035065 43 1 0 5.017442 6.852180 5.486257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097566 0.000000 3 F 5.627313 5.426795 0.000000 4 O 2.778325 4.937091 4.214524 0.000000 5 H 2.802512 4.447517 4.551039 0.965040 0.000000 6 N 6.820093 5.201071 5.442405 4.153631 4.669559 7 N 6.482603 5.219688 3.477666 4.011249 4.631932 8 N 5.300228 5.311397 3.620192 2.864829 3.618094 9 N 2.598500 7.661146 4.711918 4.189777 4.256070 10 N 9.320466 14.636285 11.544799 11.680800 11.610018 11 C 7.234260 5.127247 4.677173 4.576486 5.108326 12 C 5.566046 5.288913 4.853445 3.001308 3.659332 13 C 4.244601 5.769445 2.964059 2.344071 3.191134 14 C 3.316643 4.896562 2.826851 1.407840 1.951935 15 C 4.525945 3.608988 2.354272 2.456200 2.518072 16 C 5.044419 2.343301 3.623751 2.777732 2.479682 17 C 6.334128 1.349196 4.078959 4.160386 3.810283 18 C 7.066183 2.369977 3.618088 5.045523 4.813180 19 C 6.731109 3.630053 2.369978 4.889199 4.850761 20 C 5.542347 4.055062 1.377705 3.755267 3.872343 21 C 2.802119 5.818192 2.842037 2.389655 2.695614 22 C 1.766697 6.674978 4.149597 2.851902 2.985380 23 C 1.676672 8.421597 6.558082 4.406595 4.362191 24 C 2.557422 8.563438 6.027477 4.878975 4.871122 25 C 3.983281 9.791770 7.034748 6.335241 6.302362 26 C 4.662693 10.858574 8.382761 7.271430 7.204859 27 C 6.038252 12.035611 9.398709 8.609342 8.534555 28 C 6.742909 12.248087 9.257797 9.101989 9.044026 29 C 6.300933 11.319594 8.061179 8.380896 8.351018 30 C 4.997653 10.063852 6.858339 7.001793 6.988523 31 C 8.164957 13.557463 10.503130 10.525013 10.459203 32 H 8.267714 5.377575 5.230348 5.589802 6.057716 33 H 5.021993 5.672078 5.466398 2.678212 3.331075 34 H 4.755620 2.554570 4.517278 2.435830 1.978160 35 H 8.062663 2.575053 4.533422 6.083172 5.788878 36 H 3.747757 6.103332 2.176101 3.367520 3.652130 37 H 2.407668 9.193612 7.622199 5.176938 5.088259 38 H 4.369169 10.884836 8.760412 7.109262 7.028684 39 H 6.719697 12.885177 10.419435 9.386716 9.295474 40 H 7.134814 11.680277 8.199595 9.014188 8.996247 41 H 4.954689 9.399839 5.924777 6.578882 6.597021 42 H 4.880708 6.212792 2.330438 3.293185 4.059507 43 H 3.899175 6.636989 3.885088 2.490561 3.439895 6 7 8 9 10 6 N 0.000000 7 N 2.257905 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961770 6.874576 6.015456 0.000000 10 N 15.518754 14.279684 13.503651 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940085 15.437456 12 C 1.317841 2.204838 1.343961 6.781467 14.308876 13 C 3.585227 2.425917 1.439071 4.668403 12.091636 14 C 4.258275 3.350299 2.454871 3.766078 11.340367 15 C 4.259971 3.190859 2.854705 4.638502 12.036756 16 C 4.138700 3.715836 3.435676 5.582438 12.903717 17 C 4.758294 4.280016 4.388507 6.623847 13.701910 18 C 5.457824 4.463513 4.867098 6.864478 13.683761 19 C 5.530364 4.019483 4.467483 6.156788 12.909581 20 C 4.938459 3.329324 3.468721 5.041672 12.103405 21 C 5.697680 4.545098 3.747187 2.370522 9.902165 22 C 6.694358 5.791321 4.835838 1.340662 8.877949 23 C 8.450480 7.932153 6.804223 2.298064 7.752215 24 C 8.842338 7.968564 6.989943 1.332645 6.837374 25 C 10.262436 9.269789 8.351264 2.430962 5.370098 26 C 11.269214 10.438346 9.436108 3.704616 4.818498 27 C 12.583709 11.653951 10.700455 4.843755 3.498982 28 C 12.974705 11.826407 10.995209 5.043823 2.586985 29 C 12.117571 10.814584 10.085964 4.204696 3.500366 30 C 10.749782 9.497705 8.737545 2.823696 4.818168 31 C 14.377149 13.174344 12.375899 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865740 16.320041 33 H 2.146638 3.226606 2.126069 6.599989 14.041977 34 H 3.986611 4.119346 3.586004 5.788212 13.128262 35 H 6.246945 5.343547 5.862456 7.799086 14.376517 36 H 6.182184 4.674797 4.144180 2.545855 9.701796 37 H 9.183059 8.835869 7.652642 3.329589 7.685610 38 H 11.127227 10.504537 9.411424 4.059599 5.615661 39 H 13.387661 12.560065 11.556526 5.802915 3.480618 40 H 12.604464 11.153074 10.533949 4.841953 3.481944 41 H 10.143200 8.746814 8.094966 2.463348 5.634118 42 H 4.202122 2.490420 2.046795 4.746046 11.935377 43 H 4.000006 3.233960 2.078026 4.609254 11.868546 11 12 13 14 15 11 C 0.000000 12 C 2.086316 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249277 3.197754 1.546400 0.000000 15 C 3.984047 3.592353 2.540080 1.555157 0.000000 16 C 4.081719 3.709257 3.552285 2.553961 1.394116 17 C 4.485624 4.663087 4.678775 3.815436 2.384124 18 C 4.847795 5.426170 5.058390 4.340417 2.785649 19 C 4.741970 5.335277 4.410790 3.855618 2.433616 20 C 4.282419 4.464681 3.141439 2.575060 1.390604 21 C 5.592757 4.603353 2.497441 1.472522 2.425420 22 C 6.770789 5.501934 3.562963 2.556026 3.608968 23 C 8.786015 7.184741 5.606665 4.706807 5.825937 24 C 8.968060 7.606329 5.666934 4.772797 5.748182 25 C 10.324668 9.031840 6.987466 6.140734 7.022888 26 C 11.442071 10.006102 8.098131 7.267246 8.223418 27 C 12.700804 11.326642 9.333738 8.525218 9.418252 28 C 12.948105 11.755956 9.596186 8.809802 9.573132 29 C 11.978241 10.945874 8.685522 7.912900 8.569992 30 C 10.639255 9.576099 7.346333 6.542742 7.242260 31 C 14.317993 13.163535 10.968457 10.203219 10.926086 32 H 1.077335 3.125969 4.441443 5.199540 4.728759 33 H 3.142880 1.075933 2.840743 3.308821 3.995758 34 H 4.282102 3.495281 3.790390 2.785243 2.174722 35 H 5.598790 6.358738 6.126809 5.422442 3.867315 36 H 5.844249 5.198173 2.903766 2.187073 2.666867 37 H 9.624066 7.911674 6.513319 5.650287 6.786152 38 H 11.426864 9.846706 8.134337 7.308607 8.355235 39 H 13.573545 12.114394 10.208625 9.407714 10.344293 40 H 12.357086 11.479138 9.141046 8.408397 8.944430 41 H 9.923966 9.025116 6.717595 5.936751 6.512899 42 H 3.739528 3.331359 1.083224 2.176255 2.843716 43 H 4.119796 2.786503 1.087926 2.150643 3.469048 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550706 4.677729 4.974504 4.273519 2.991217 22 C 4.497219 5.667537 6.084642 5.491594 4.283306 23 C 6.433460 7.632082 8.226995 7.791550 6.642437 24 C 6.548009 7.637617 8.002308 7.396758 6.291642 25 C 7.853350 8.855856 9.102883 8.433933 7.407394 26 C 8.964116 10.004565 10.346030 9.747449 8.710739 27 C 10.189076 11.167718 11.419704 10.775206 9.795640 28 C 10.430997 11.308496 11.391193 10.650565 9.754444 29 C 9.500119 10.312213 10.280146 9.467321 8.615194 30 C 8.177332 9.045234 9.079714 8.286939 7.365948 31 C 11.789960 12.620328 12.642783 11.881150 11.038028 32 H 4.729229 4.848756 5.041809 5.011857 4.815545 33 H 4.036444 5.143743 6.065110 6.030918 5.070604 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385208 2.126686 1.086147 2.172690 3.359776 36 H 3.948718 4.855139 4.842920 3.902202 2.688041 37 H 7.290127 8.496627 9.169843 8.804060 7.668157 38 H 8.999416 10.108153 10.586790 10.078904 8.998301 39 H 11.063621 12.067035 12.379611 11.778223 10.786676 40 H 9.919639 10.634306 10.463394 9.584550 8.825385 41 H 7.519179 8.317509 8.238530 7.371663 6.491831 42 H 4.060296 5.003689 5.087459 4.185636 2.943757 43 H 4.395972 5.619327 6.096594 5.470388 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774964 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792430 3.598290 2.551849 1.467538 0.000000 26 C 6.004177 4.716134 3.012332 2.499826 1.397100 27 C 7.200491 5.971299 4.393823 3.765317 2.413226 28 C 7.394433 6.315386 5.204324 4.250429 2.783113 29 C 6.455597 5.537950 4.960778 3.745436 2.413816 30 C 5.092616 4.157584 3.789330 2.470633 1.398124 31 C 8.773064 7.727936 6.606957 5.678413 4.211122 32 H 6.503657 7.732524 9.807531 9.938757 11.272440 33 H 4.631628 5.287271 6.662871 7.261666 8.710579 34 H 3.879968 4.602669 6.243956 6.587572 7.955489 35 H 6.012234 7.084239 9.178145 8.922933 9.965486 36 H 1.080704 2.083065 4.441432 3.854081 4.912416 37 H 4.818310 3.473109 1.077488 2.232653 2.933932 38 H 6.183188 4.826868 2.704196 2.736409 2.159553 39 H 8.131412 6.855857 5.044654 4.638416 3.393148 40 H 6.937099 6.179310 5.903191 4.610611 3.394477 41 H 4.466063 3.771745 4.062180 2.659465 2.142663 42 H 2.683856 3.863073 6.046901 5.865841 7.061302 43 H 2.811374 3.521788 5.224699 5.426327 6.748038 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707821 2.444816 1.428009 2.446397 3.707503 32 H 12.423522 13.663353 13.857824 12.841825 11.519279 33 H 9.571710 10.922342 11.468950 10.768544 9.397759 34 H 8.950892 10.230338 10.612015 9.794534 8.452733 35 H 11.205097 12.235214 12.155598 11.027888 9.879926 36 H 6.234435 7.305030 7.293901 6.206742 4.909743 37 H 2.874393 4.204694 5.250109 5.291911 4.306339 38 H 1.080104 2.124025 3.375486 3.866217 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864594 3.385219 2.139424 1.079656 42 H 8.256070 9.406203 9.520411 8.510196 7.224805 43 H 7.745575 8.999720 9.366527 8.566518 7.241174 31 32 33 34 35 31 C 0.000000 32 H 15.211905 0.000000 33 H 12.888562 4.154639 0.000000 34 H 11.997325 5.009405 3.572247 0.000000 35 H 13.365424 5.625230 7.019782 4.248423 0.000000 36 H 8.610302 6.655281 5.400993 4.512647 5.829796 37 H 6.580139 10.663069 7.284517 6.992209 10.106273 38 H 4.566833 12.441844 9.307443 8.857497 11.472621 39 H 2.665477 14.556765 11.644440 11.036715 13.196349 40 H 2.667042 13.167259 11.389174 10.313640 11.154555 41 H 4.582822 10.756434 8.957277 7.908322 9.025003 42 H 10.843707 4.579111 3.826538 4.525505 6.120836 43 H 10.742662 5.144390 2.779160 4.438951 7.172005 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585159 2.201501 0.000000 39 H 8.301851 4.644655 2.446032 0.000000 40 H 6.531435 6.313588 4.946141 4.292324 0.000000 41 H 4.104446 4.788711 4.288762 4.944385 2.472119 42 H 2.671297 7.015208 8.421276 10.333169 8.852972 43 H 3.371086 6.043227 7.693312 9.813982 9.103078 41 42 43 41 H 0.000000 42 H 6.493679 0.000000 43 H 6.735306 1.779717 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): 0.3356629 0.0584122 0.0556086 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 2821.9888942167 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 = 2821.9537040911 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= -0.000071 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 2412 2018. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 972. Iteration 1 A^-1*A deviation from orthogonality is 3.10D-15 for 1689 218. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 6 cycles NFock= 6 Conv=0.13D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001224 -0.000000280 -0.000000558 2 9 -0.000001736 0.000002867 0.000000597 3 9 0.000001040 -0.000000061 0.000000377 4 8 -0.000001673 -0.000000017 -0.000000633 5 1 -0.000001727 0.000000694 -0.000000319 6 7 -0.000002295 -0.000000420 -0.000001188 7 7 -0.000000990 -0.000000705 -0.000000637 8 7 -0.000001092 -0.000000846 -0.000000836 9 7 0.000000660 -0.000000293 -0.000000037 10 7 0.000003629 -0.000000739 0.000001092 11 6 -0.000001581 -0.000000362 -0.000000850 12 6 -0.000002387 -0.000000574 -0.000001043 13 6 -0.000000675 -0.000000985 -0.000000596 14 6 -0.000000643 0.000000077 -0.000000310 15 6 -0.000000435 0.000000681 0.000000208 16 6 -0.000001196 0.000001565 0.000000167 17 6 -0.000001078 0.000002175 0.000000571 18 6 -0.000000128 0.000002187 0.000000947 19 6 0.000000628 0.000001480 0.000000948 20 6 0.000000299 0.000000793 0.000000435 21 6 0.000000028 -0.000000175 -0.000000132 22 6 -0.000000126 -0.000000159 -0.000000029 23 6 -0.000000581 -0.000000361 -0.000000524 24 6 0.000000339 -0.000000418 0.000000105 25 6 0.000001021 -0.000000432 0.000000172 26 6 0.000000787 -0.000000619 0.000000020 27 6 0.000001392 -0.000000580 0.000000306 28 6 0.000002392 -0.000000623 0.000000644 29 6 0.000002660 -0.000000497 0.000000893 30 6 0.000001978 -0.000000423 0.000000587 31 6 0.000003109 -0.000000772 0.000000724 32 1 -0.000001536 -0.000000280 -0.000000735 33 1 -0.000002644 -0.000000703 -0.000001317 34 1 -0.000001932 0.000001500 -0.000000027 35 1 -0.000000065 0.000002807 0.000001246 36 1 0.000000728 -0.000000204 0.000000199 37 1 -0.000001030 -0.000000464 -0.000000584 38 1 0.000000020 -0.000000664 -0.000000274 39 1 0.000001223 -0.000000789 0.000000092 40 1 0.000003409 -0.000000455 0.000001097 41 1 0.000002210 -0.000000286 0.000000710 42 1 0.000000101 -0.000001174 -0.000000511 43 1 -0.000000878 -0.000001467 -0.000000997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003629 RMS 0.000001162 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 0.000000037 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 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 DE= 2.59D-11 DEPred=-1.28D-11 R=-2.02D+00 Trust test=-2.02D+00 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00090 0.00326 0.00508 0.00615 0.01049 Eigenvalues --- 0.01168 0.01355 0.01514 0.01614 0.01839 Eigenvalues --- 0.01854 0.01876 0.01939 0.02072 0.02118 Eigenvalues --- 0.02124 0.02177 0.02183 0.02188 0.02223 Eigenvalues --- 0.02226 0.02237 0.02247 0.02254 0.02259 Eigenvalues --- 0.02303 0.02354 0.02476 0.02492 0.02499 Eigenvalues --- 0.02626 0.02760 0.03667 0.04647 0.05415 Eigenvalues --- 0.05548 0.06371 0.06438 0.07037 0.07403 Eigenvalues --- 0.07954 0.08361 0.09153 0.11984 0.12718 Eigenvalues --- 0.14968 0.15710 0.15890 0.15966 0.15989 Eigenvalues --- 0.16004 0.16007 0.16015 0.16054 0.16087 Eigenvalues --- 0.16116 0.16581 0.19801 0.21991 0.22164 Eigenvalues --- 0.22728 0.22991 0.23166 0.23616 0.23787 Eigenvalues --- 0.23933 0.24303 0.24576 0.24887 0.25029 Eigenvalues --- 0.25089 0.25577 0.25659 0.25860 0.26445 Eigenvalues --- 0.28381 0.28719 0.32888 0.33952 0.34685 Eigenvalues --- 0.34903 0.35365 0.35525 0.35787 0.35832 Eigenvalues --- 0.35875 0.35924 0.35950 0.36095 0.36233 Eigenvalues --- 0.36342 0.36480 0.36815 0.38162 0.40530 Eigenvalues --- 0.41280 0.41527 0.41984 0.42338 0.42966 Eigenvalues --- 0.43829 0.45399 0.45642 0.46216 0.46684 Eigenvalues --- 0.47016 0.47267 0.47464 0.49037 0.49841 Eigenvalues --- 0.50293 0.51933 0.52221 0.52531 0.53357 Eigenvalues --- 0.54261 0.54807 0.55903 0.56815 0.57618 Eigenvalues --- 0.60543 0.67677 1.28841 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-2.65606811D-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: 0.43134 0.56866 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002654 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 3.33857 0.00000 -0.00000 0.00000 -0.00000 3.33857 R2 3.16845 -0.00000 0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 0.00000 -0.00000 0.00000 -0.00000 2.54961 R4 2.60348 -0.00000 -0.00000 0.00000 -0.00000 2.60348 R5 1.82366 -0.00000 -0.00000 -0.00000 -0.00000 1.82366 R6 2.66043 0.00000 0.00000 0.00000 0.00000 2.66043 R7 2.56481 0.00000 0.00000 -0.00000 0.00000 2.56481 R8 2.49036 0.00000 0.00000 0.00000 0.00000 2.49036 R9 2.55377 0.00000 -0.00000 0.00000 -0.00000 2.55377 R10 2.48893 0.00000 0.00000 -0.00000 0.00000 2.48893 R11 2.53972 -0.00000 -0.00000 -0.00000 -0.00000 2.53972 R12 2.71945 0.00000 0.00000 0.00000 0.00000 2.71945 R13 2.53348 -0.00000 -0.00000 -0.00000 -0.00000 2.53348 R14 2.51833 0.00000 0.00000 0.00000 0.00000 2.51833 R15 2.19015 0.00000 0.00000 -0.00000 0.00000 2.19015 R16 2.03587 0.00000 0.00000 -0.00000 0.00000 2.03587 R17 2.03322 -0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92227 -0.00000 -0.00000 -0.00000 -0.00000 2.92227 R19 2.04700 0.00000 -0.00000 0.00000 -0.00000 2.04700 R20 2.05588 -0.00000 -0.00000 0.00000 -0.00000 2.05588 R21 2.93882 -0.00000 0.00000 -0.00000 -0.00000 2.93882 R22 2.78266 -0.00000 -0.00000 -0.00000 -0.00000 2.78266 R23 2.63450 -0.00000 0.00000 -0.00000 -0.00000 2.63450 R24 2.62786 -0.00000 0.00000 0.00000 0.00000 2.62786 R25 2.61310 -0.00000 -0.00000 0.00000 -0.00000 2.61310 R26 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R27 2.63003 0.00000 0.00000 -0.00000 0.00000 2.63003 R28 2.61775 0.00000 -0.00000 0.00000 0.00000 2.61775 R29 2.05252 0.00000 0.00000 0.00000 0.00000 2.05252 R30 2.58171 -0.00000 -0.00000 -0.00000 -0.00000 2.58171 R31 2.60113 -0.00000 0.00000 0.00000 0.00000 2.60113 R32 2.04223 -0.00000 0.00000 0.00000 0.00000 2.04223 R33 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R34 2.03616 0.00000 0.00000 0.00000 0.00000 2.03616 R35 2.77325 0.00000 0.00000 -0.00000 0.00000 2.77325 R36 2.64014 0.00000 0.00000 -0.00000 0.00000 2.64014 R37 2.64207 -0.00000 0.00000 -0.00000 0.00000 2.64207 R38 2.61230 0.00000 -0.00000 0.00000 0.00000 2.61230 R39 2.04110 0.00000 -0.00000 -0.00000 -0.00000 2.04110 R40 2.64058 -0.00000 -0.00000 0.00000 -0.00000 2.64058 R41 2.04052 -0.00000 -0.00000 0.00000 -0.00000 2.04052 R42 2.64229 -0.00000 -0.00000 0.00000 -0.00000 2.64229 R43 2.69855 -0.00000 -0.00000 0.00000 -0.00000 2.69855 R44 2.61004 -0.00000 -0.00000 0.00000 0.00000 2.61004 R45 2.04086 -0.00000 -0.00000 -0.00000 -0.00000 2.04086 R46 2.04025 0.00000 -0.00000 -0.00000 -0.00000 2.04025 A1 1.55281 -0.00000 0.00000 -0.00000 0.00000 1.55281 A2 1.90712 0.00000 0.00000 -0.00000 0.00000 1.90712 A3 1.78887 0.00000 -0.00000 0.00000 -0.00000 1.78887 A4 1.78510 0.00000 0.00000 0.00000 0.00000 1.78510 A5 1.91589 -0.00000 -0.00000 -0.00000 -0.00000 1.91589 A6 2.10724 0.00000 -0.00000 -0.00000 -0.00000 2.10724 A7 2.25339 0.00000 0.00000 0.00000 0.00000 2.25339 A8 1.95723 0.00000 0.00000 0.00000 0.00000 1.95723 A9 2.01034 -0.00000 -0.00000 -0.00000 -0.00000 2.01034 A10 2.15090 0.00000 0.00000 -0.00000 -0.00000 2.15090 A11 2.12192 0.00000 0.00000 0.00000 0.00000 2.12192 A12 1.92446 0.00000 0.00000 -0.00000 0.00000 1.92446 A13 2.21970 0.00000 -0.00000 0.00000 0.00000 2.21970 A14 2.13902 -0.00000 -0.00000 -0.00000 -0.00000 2.13902 A15 1.92989 -0.00000 -0.00000 -0.00000 -0.00000 1.92989 A16 1.87877 0.00000 -0.00000 -0.00000 -0.00000 1.87877 A17 1.91740 0.00000 0.00000 0.00000 0.00000 1.91740 A18 1.92798 0.00000 0.00000 0.00000 0.00000 1.92798 A19 1.88826 0.00000 0.00000 0.00000 0.00000 1.88826 A20 1.92181 -0.00000 -0.00000 -0.00000 -0.00000 1.92181 A21 1.83125 0.00000 0.00000 -0.00000 -0.00000 1.83125 A22 1.95281 -0.00000 -0.00000 -0.00000 -0.00000 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0.00000 0.07767 D59 3.13592 -0.00000 -0.00000 -0.00000 -0.00000 3.13592 D60 -0.05089 -0.00000 -0.00000 -0.00000 -0.00000 -0.05089 D61 0.05206 -0.00000 -0.00000 -0.00000 -0.00000 0.05206 D62 -3.13475 -0.00000 -0.00000 -0.00000 -0.00000 -3.13475 D63 -3.10158 0.00000 0.00000 0.00000 0.00000 -3.10158 D64 0.08206 0.00000 0.00000 0.00000 0.00000 0.08206 D65 0.08591 0.00000 0.00000 0.00000 0.00000 0.08591 D66 -3.01363 0.00000 0.00000 0.00000 0.00000 -3.01363 D67 -0.03782 -0.00000 -0.00000 -0.00000 -0.00000 -0.03782 D68 3.05958 -0.00000 -0.00000 0.00000 -0.00000 3.05958 D69 3.05048 -0.00000 -0.00000 0.00000 -0.00000 3.05048 D70 -0.04363 -0.00000 -0.00000 -0.00000 -0.00000 -0.04363 D71 0.08517 -0.00000 0.00000 -0.00000 0.00000 0.08517 D72 -3.11611 0.00000 0.00000 -0.00000 0.00000 -3.11610 D73 -3.06508 -0.00000 -0.00000 -0.00000 -0.00000 -3.06508 D74 0.01683 -0.00000 0.00000 -0.00000 0.00000 0.01683 D75 0.00174 0.00000 -0.00000 -0.00000 -0.00000 0.00174 D76 3.13365 -0.00000 0.00000 -0.00000 0.00000 3.13365 D77 -3.13332 0.00000 -0.00000 0.00000 -0.00000 -3.13332 D78 -0.00141 -0.00000 -0.00000 0.00000 -0.00000 -0.00141 D79 -3.08863 -0.00000 -0.00004 -0.00000 -0.00004 -3.08868 D80 0.05401 -0.00000 -0.00004 -0.00000 -0.00004 0.05397 D81 0.06320 -0.00000 -0.00004 -0.00000 -0.00004 0.06315 D82 -3.07734 -0.00000 -0.00004 -0.00000 -0.00004 -3.07739 D83 -3.13849 0.00000 0.00000 -0.00000 0.00000 -3.13849 D84 0.00762 -0.00000 -0.00000 -0.00000 -0.00000 0.00762 D85 0.00205 0.00000 -0.00000 -0.00000 -0.00000 0.00205 D86 -3.13502 -0.00000 -0.00000 -0.00000 -0.00000 -3.13503 D87 3.13865 0.00000 -0.00000 0.00000 -0.00000 3.13865 D88 -0.00152 -0.00000 -0.00000 0.00000 -0.00000 -0.00152 D89 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D90 3.14110 -0.00000 0.00000 -0.00000 0.00000 3.14110 D91 -0.00063 -0.00000 -0.00000 -0.00000 -0.00000 -0.00063 D92 -3.14097 -0.00000 -0.00000 0.00000 -0.00000 -3.14097 D93 3.13654 0.00000 0.00000 -0.00000 0.00000 3.13654 D94 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00380 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14090 0.00000 -0.00000 0.00000 -0.00000 3.14090 D97 3.13939 0.00000 0.00000 0.00000 0.00000 3.13939 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D99 0.00110 0.00000 0.00000 -0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 -0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 -0.00000 0.00000 -3.14077 D102 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D103 0.00035 -0.00000 -0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 0.00000 -0.00000 0.00000 0.00000 3.14051 D105 -3.14053 -0.00000 -0.00000 -0.00000 -0.00000 -3.14053 D106 -0.00037 0.00000 -0.00000 0.00000 -0.00000 -0.00037 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=-1.503173D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232967 5.345030 7.761928 2 9 0 -0.190495 7.364982 1.404099 3 9 0 2.984930 10.101590 4.850512 4 8 0 2.750433 5.900376 5.089305 5 1 0 1.807493 5.708611 5.015871 6 7 0 4.881587 6.221693 1.538587 7 7 0 4.823736 8.230814 2.567285 8 7 0 4.701903 7.230213 3.467410 9 7 0 1.897480 7.717779 8.766771 10 7 0 -0.126103 9.166915 15.928879 11 6 0 4.932438 7.573705 1.431019 12 6 0 4.726888 6.044466 2.835262 13 6 0 4.432859 7.515254 4.852074 14 6 0 2.936200 7.293471 5.171723 15 6 0 2.054724 8.057738 4.143419 16 6 0 1.276310 7.346447 3.231447 17 6 0 0.556292 8.057465 2.289033 18 6 0 0.540349 9.448907 2.264282 19 6 0 1.343782 10.158577 3.141658 20 6 0 2.091781 9.443507 4.033639 21 6 0 2.580956 7.822246 6.499322 22 6 0 2.227437 7.106036 7.620354 23 6 0 1.797214 5.503446 9.373217 24 6 0 1.660092 6.849270 9.749258 25 6 0 1.279786 7.324116 11.084757 26 6 0 1.086517 6.437884 12.147362 27 6 0 0.724852 6.907751 13.396109 28 6 0 0.552455 8.280023 13.595325 29 6 0 0.745362 9.175286 12.538740 30 6 0 1.106459 8.695439 11.294956 31 6 0 0.178058 8.769359 14.883575 32 1 0 5.059832 8.087018 0.492440 33 1 0 4.632964 5.108138 3.356893 34 1 0 1.257841 6.267802 3.199746 35 1 0 -0.142517 9.934051 1.572873 36 1 0 2.587613 8.896363 6.618275 37 1 0 1.651065 4.629206 9.985855 38 1 0 1.220179 5.374666 12.011990 39 1 0 0.576859 6.220018 14.215303 40 1 0 0.611240 10.235023 12.697872 41 1 0 1.257232 9.376950 10.471265 42 1 0 4.710496 8.546180 5.035059 43 1 0 5.017452 6.852192 5.486252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097560 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802508 4.447517 4.551040 0.965040 0.000000 6 N 6.820095 5.201078 5.442404 4.153632 4.669562 7 N 6.482604 5.219691 3.477663 4.011249 4.631933 8 N 5.300230 5.311400 3.620190 2.864829 3.618095 9 N 2.598499 7.661138 4.711919 4.189777 4.256067 10 N 9.320467 14.636268 11.544798 11.680800 11.610013 11 C 7.234262 5.127253 4.677170 4.576487 5.108328 12 C 5.566049 5.288917 4.853443 3.001308 3.659334 13 C 4.244603 5.769446 2.964057 2.344071 3.191134 14 C 3.316643 4.896562 2.826850 1.407841 1.951935 15 C 4.525943 3.608988 2.354272 2.456200 2.518073 16 C 5.044415 2.343301 3.623751 2.777732 2.479683 17 C 6.334124 1.349196 4.078959 4.160386 3.810284 18 C 7.066178 2.369977 3.618088 5.045523 4.813180 19 C 6.731105 3.630053 2.369978 4.889199 4.850762 20 C 5.542345 4.055062 1.377705 3.755267 3.872343 21 C 2.802119 5.818189 2.842037 2.389656 2.695613 22 C 1.766697 6.674973 4.149598 2.851902 2.985377 23 C 1.676672 8.421588 6.558083 4.406595 4.362186 24 C 2.557422 8.563428 6.027478 4.878975 4.871117 25 C 3.983281 9.791758 7.034748 6.335241 6.302358 26 C 4.662694 10.858543 8.382764 7.271430 7.204847 27 C 6.038253 12.035581 9.398712 8.609342 8.534544 28 C 6.742910 12.248072 9.257796 9.101989 9.044021 29 C 6.300934 11.319596 8.061176 8.380897 8.351019 30 C 4.997654 10.063859 6.858335 7.001794 6.988526 31 C 8.164958 13.557447 10.503129 10.525013 10.459198 32 H 8.267716 5.377582 5.230346 5.589803 6.057718 33 H 5.021996 5.672081 5.466396 2.678212 3.331075 34 H 4.755616 2.554570 4.517278 2.435830 1.978161 35 H 8.062657 2.575053 4.533422 6.083172 5.788878 36 H 3.747757 6.103330 2.176101 3.367520 3.652129 37 H 2.407667 9.193603 7.622199 5.176937 5.088254 38 H 4.369170 10.884793 8.760418 7.109262 7.028666 39 H 6.719698 12.885135 10.419439 9.386715 9.295459 40 H 7.134814 11.680292 8.199589 9.014188 8.996253 41 H 4.954689 9.399863 5.924770 6.578883 6.597031 42 H 4.880710 6.212794 2.330437 3.293185 4.059507 43 H 3.899179 6.636990 3.885087 2.490561 3.439895 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961771 6.874577 6.015457 0.000000 10 N 15.518756 14.279685 13.503654 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437457 12 C 1.317841 2.204837 1.343961 6.781469 14.308879 13 C 3.585227 2.425917 1.439072 4.668406 12.091639 14 C 4.258276 3.350299 2.454871 3.766078 11.340366 15 C 4.259972 3.190859 2.854705 4.638499 12.036750 16 C 4.138704 3.715838 3.435677 5.582433 12.903707 17 C 4.758299 4.280018 4.388509 6.623840 13.701896 18 C 5.457829 4.463515 4.867099 6.864471 13.683745 19 C 5.530367 4.019484 4.467483 6.156782 12.909569 20 C 4.938460 3.329324 3.468720 5.041669 12.103398 21 C 5.697681 4.545097 3.747187 2.370522 9.902164 22 C 6.694360 5.791321 4.835839 1.340661 8.877948 23 C 8.450483 7.932155 6.804226 2.298064 7.752216 24 C 8.842341 7.968567 6.989946 1.332645 6.837374 25 C 10.262439 9.269791 8.351268 2.430962 5.370098 26 C 11.269224 10.438357 9.436120 3.704617 4.818498 27 C 12.583717 11.653960 10.700466 4.843756 3.498982 28 C 12.974708 11.826409 10.995212 5.043823 2.586985 29 C 12.117567 10.814578 10.085958 4.204695 3.500366 30 C 10.749778 9.497698 8.737538 2.823695 4.818168 31 C 14.377151 13.174345 12.375902 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865741 16.320042 33 H 2.146638 3.226606 2.126069 6.599991 14.041981 34 H 3.986616 4.119349 3.586006 5.788207 13.128252 35 H 6.246951 5.343551 5.862458 7.799078 14.376497 36 H 6.182184 4.674797 4.144180 2.545855 9.701794 37 H 9.183061 8.835870 7.652644 3.329589 7.685614 38 H 11.127243 10.504555 9.411445 4.059601 5.615661 39 H 13.387674 12.560079 11.556542 5.802915 3.480618 40 H 12.604456 11.153061 10.533937 4.841951 3.481944 41 H 10.143191 8.746799 8.094950 2.463345 5.634118 42 H 4.202122 2.490420 2.046794 4.746049 11.935381 43 H 4.000006 3.233960 2.078026 4.609259 11.868553 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513405 0.000000 14 C 4.249278 3.197754 1.546400 0.000000 15 C 3.984048 3.592353 2.540080 1.555157 0.000000 16 C 4.081722 3.709259 3.552286 2.553961 1.394116 17 C 4.485629 4.663089 4.678776 3.815436 2.384124 18 C 4.847799 5.426172 5.058391 4.340417 2.785649 19 C 4.741972 5.335278 4.410791 3.855618 2.433616 20 C 4.282420 4.464681 3.141439 2.575060 1.390604 21 C 5.592757 4.603354 2.497442 1.472522 2.425419 22 C 6.770790 5.501935 3.562965 2.556026 3.608966 23 C 8.786017 7.184744 5.606668 4.706807 5.825933 24 C 8.968063 7.606333 5.666938 4.772797 5.748179 25 C 10.324670 9.031843 6.987470 6.140734 7.022884 26 C 11.442080 10.006113 8.098145 7.267248 8.223409 27 C 12.700812 11.326652 9.333751 8.525219 9.418243 28 C 12.948107 11.755959 9.596189 8.809801 9.573126 29 C 11.978236 10.945871 8.685516 7.912897 8.569992 30 C 10.639250 9.576094 7.346325 6.542740 7.242261 31 C 14.317994 13.163539 10.968460 10.203218 10.926080 32 H 1.077335 3.125969 4.441443 5.199540 4.728761 33 H 3.142880 1.075933 2.840743 3.308821 3.995758 34 H 4.282107 3.495284 3.790391 2.785243 2.174722 35 H 5.598796 6.358742 6.126810 5.422442 3.867315 36 H 5.844249 5.198173 2.903766 2.187073 2.666866 37 H 9.624068 7.911677 6.513321 5.650287 6.786149 38 H 11.426880 9.846725 8.134361 7.308611 8.355223 39 H 13.573556 12.114409 10.208645 9.407716 10.344280 40 H 12.357076 11.479129 9.141032 8.408394 8.944433 41 H 9.923954 9.025104 6.717576 5.936747 6.512906 42 H 3.739528 3.331359 1.083224 2.176255 2.843716 43 H 4.119796 2.786503 1.087926 2.150643 3.469048 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550704 4.677727 4.974502 4.273517 2.991216 22 C 4.497215 5.667532 6.084637 5.491590 4.283304 23 C 6.433454 7.632074 8.226987 7.791544 6.642435 24 C 6.548003 7.637609 8.002299 7.396752 6.291639 25 C 7.853343 8.855846 9.102872 8.433925 7.407389 26 C 8.964098 10.004541 10.346005 9.747433 8.710730 27 C 10.189059 11.167694 11.419679 10.775189 9.795631 28 C 10.430988 11.308483 11.391179 10.650555 9.754438 29 C 9.500120 10.312215 10.280145 9.467319 8.615192 30 C 8.177335 9.045239 9.079717 8.286939 7.365948 31 C 11.789950 12.620315 12.642768 11.881138 11.038022 32 H 4.729233 4.848762 5.041815 5.011860 4.815546 33 H 4.036445 5.143745 6.065111 6.030918 5.070603 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948717 4.855137 4.842917 3.902200 2.688040 37 H 7.290121 8.496620 9.169835 8.804055 7.668154 38 H 8.999390 10.108118 10.586757 10.078882 8.998291 39 H 11.063597 12.067002 12.379578 11.778201 10.786665 40 H 9.919647 10.634317 10.463402 9.584554 8.825385 41 H 7.519194 8.317529 8.238548 7.371674 6.491836 42 H 4.060297 5.003690 5.087460 4.185637 2.943757 43 H 4.395973 5.619328 6.096595 5.470389 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774964 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792430 3.598290 2.551850 1.467538 0.000000 26 C 6.004179 4.716135 3.012332 2.499826 1.397100 27 C 7.200492 5.971300 4.393824 3.765317 2.413226 28 C 7.394433 6.315386 5.204325 4.250429 2.783114 29 C 6.455594 5.537948 4.960780 3.745436 2.413816 30 C 5.092613 4.157583 3.789332 2.470633 1.398124 31 C 8.773063 7.727935 6.606958 5.678413 4.211122 32 H 6.503658 7.732525 9.807534 9.938759 11.272442 33 H 4.631629 5.287273 6.662875 7.261670 8.710583 34 H 3.879966 4.602665 6.243950 6.587565 7.955481 35 H 6.012231 7.084234 9.178136 8.922922 9.965472 36 H 1.080704 2.083065 4.441432 3.854081 4.912416 37 H 4.818310 3.473108 1.077488 2.232653 2.933935 38 H 6.183193 4.826871 2.704196 2.736409 2.159553 39 H 8.131414 6.855858 5.044654 4.638416 3.393148 40 H 6.937095 6.179308 5.903192 4.610611 3.394477 41 H 4.466058 3.771743 4.062181 2.659465 2.142663 42 H 2.683857 3.863075 6.046905 5.865846 7.061307 43 H 2.811375 3.521791 5.224705 5.426333 6.748045 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707821 2.444816 1.428009 2.446397 3.707503 32 H 12.423529 13.663359 13.857825 12.841820 11.519274 33 H 9.571722 10.922353 11.468954 10.768541 9.397755 34 H 8.950872 10.230319 10.612006 9.794535 8.452737 35 H 11.205067 12.235184 12.155581 11.027887 9.879929 36 H 6.234438 7.305032 7.293900 6.206738 4.909738 37 H 2.874395 4.204696 5.250113 5.291915 4.306342 38 H 1.080104 2.124025 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256088 9.406219 9.520415 8.510188 7.224795 43 H 7.745598 8.999741 9.366534 8.566511 7.241164 31 32 33 34 35 31 C 0.000000 32 H 15.211906 0.000000 33 H 12.888566 4.154640 0.000000 34 H 11.997316 5.009410 3.572249 0.000000 35 H 13.365405 5.625238 7.019785 4.248423 0.000000 36 H 8.610300 6.655281 5.400993 4.512645 5.829793 37 H 6.580143 10.663070 7.284520 6.992202 10.106264 38 H 4.566832 12.441858 9.307462 8.857469 11.472580 39 H 2.665477 14.556775 11.644455 11.036690 13.196309 40 H 2.667042 13.167250 11.389166 10.313648 11.154565 41 H 4.582822 10.756423 8.957266 7.908337 9.025023 42 H 10.843711 4.579111 3.826538 4.525507 6.120838 43 H 10.742669 5.144390 2.779160 4.438952 7.172006 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585164 2.201499 0.000000 39 H 8.301854 4.644656 2.446031 0.000000 40 H 6.531429 6.313593 4.946141 4.292323 0.000000 41 H 4.104438 4.788715 4.288762 4.944385 2.472119 42 H 2.671298 7.015211 8.421305 10.333192 8.852954 43 H 3.371087 6.043232 7.693349 9.814012 9.103060 41 42 43 41 H 0.000000 42 H 6.493654 0.000000 43 H 6.735281 1.779717 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): 0.3356625 0.0584122 0.0556086 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 2821.9889696814 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 = 2821.9537795587 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2663. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 2120 1824. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2663. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 2959 850. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.32D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001195 -0.000000250 -0.000000592 2 9 -0.000001741 0.000002890 0.000000627 3 9 0.000001044 -0.000000016 0.000000395 4 8 -0.000001616 0.000000076 -0.000000589 5 1 -0.000001768 0.000000697 -0.000000359 6 7 -0.000002428 -0.000000428 -0.000001133 7 7 -0.000000865 -0.000000645 -0.000000618 8 7 -0.000001190 -0.000000787 -0.000000816 9 7 0.000000640 -0.000000270 0.000000046 10 7 0.000003630 -0.000000756 0.000001070 11 6 -0.000001602 -0.000000420 -0.000000801 12 6 -0.000002207 -0.000000636 -0.000001125 13 6 -0.000000655 -0.000000962 -0.000000676 14 6 -0.000000684 -0.000000046 -0.000000292 15 6 -0.000000500 0.000000757 0.000000154 16 6 -0.000001221 0.000001493 0.000000198 17 6 -0.000001034 0.000002202 0.000000581 18 6 -0.000000131 0.000002223 0.000000948 19 6 0.000000567 0.000001406 0.000000877 20 6 0.000000325 0.000000772 0.000000447 21 6 0.000000031 -0.000000172 -0.000000079 22 6 -0.000000109 -0.000000201 -0.000000126 23 6 -0.000000636 -0.000000398 -0.000000416 24 6 0.000000335 -0.000000394 -0.000000009 25 6 0.000001041 -0.000000456 0.000000196 26 6 0.000000765 -0.000000615 0.000000061 27 6 0.000001426 -0.000000611 0.000000265 28 6 0.000002375 -0.000000612 0.000000667 29 6 0.000002649 -0.000000521 0.000000862 30 6 0.000001983 -0.000000378 0.000000596 31 6 0.000003106 -0.000000737 0.000000763 32 1 -0.000001539 -0.000000277 -0.000000720 33 1 -0.000002627 -0.000000715 -0.000001330 34 1 -0.000001930 0.000001507 -0.000000064 35 1 -0.000000034 0.000002810 0.000001255 36 1 0.000000760 -0.000000207 0.000000202 37 1 -0.000001024 -0.000000449 -0.000000570 38 1 0.000000044 -0.000000671 -0.000000286 39 1 0.000001229 -0.000000789 0.000000104 40 1 0.000003397 -0.000000443 0.000001100 41 1 0.000002196 -0.000000298 0.000000701 42 1 0.000000078 -0.000001183 -0.000000500 43 1 -0.000000889 -0.000001489 -0.000001013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003630 RMS 0.000001160 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 0.000000015 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 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 33 DE= -2.73D-11 DEPred=-1.50D-11 R= 1.82D+00 Trust test= 1.82D+00 RLast= 8.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00090 0.00343 0.00515 0.00612 0.01038 Eigenvalues --- 0.01171 0.01356 0.01510 0.01615 0.01839 Eigenvalues --- 0.01857 0.01878 0.01939 0.02071 0.02118 Eigenvalues --- 0.02124 0.02176 0.02183 0.02188 0.02223 Eigenvalues --- 0.02226 0.02236 0.02244 0.02254 0.02259 Eigenvalues --- 0.02303 0.02355 0.02476 0.02492 0.02499 Eigenvalues --- 0.02628 0.02755 0.03663 0.04646 0.05410 Eigenvalues --- 0.05548 0.06381 0.06441 0.07043 0.07360 Eigenvalues --- 0.07951 0.08360 0.09155 0.11944 0.12697 Eigenvalues --- 0.14723 0.15704 0.15889 0.15969 0.15989 Eigenvalues --- 0.16004 0.16007 0.16015 0.16053 0.16085 Eigenvalues --- 0.16118 0.16572 0.19831 0.21942 0.22111 Eigenvalues --- 0.22724 0.22992 0.23149 0.23627 0.23787 Eigenvalues --- 0.23921 0.24285 0.24597 0.24884 0.25032 Eigenvalues --- 0.25093 0.25592 0.25658 0.25859 0.26456 Eigenvalues --- 0.28389 0.28741 0.32904 0.33928 0.34677 Eigenvalues --- 0.34906 0.35374 0.35526 0.35787 0.35834 Eigenvalues --- 0.35875 0.35923 0.35950 0.36097 0.36235 Eigenvalues --- 0.36347 0.36479 0.36810 0.38222 0.40538 Eigenvalues --- 0.41219 0.41527 0.41926 0.42274 0.42966 Eigenvalues --- 0.43843 0.45397 0.45632 0.46217 0.46689 Eigenvalues --- 0.47021 0.47266 0.47471 0.49042 0.49851 Eigenvalues --- 0.50272 0.51823 0.52205 0.52530 0.53395 Eigenvalues --- 0.54211 0.54834 0.55870 0.56816 0.57657 Eigenvalues --- 0.60529 0.67728 1.28834 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-3.15780788D-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= 8.97591585D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002451 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 3.33857 0.00000 0.00000 -0.00000 -0.00000 3.33857 R2 3.16845 0.00000 0.00000 0.00000 0.00000 3.16845 R3 2.54961 -0.00000 0.00000 -0.00000 -0.00000 2.54961 R4 2.60348 0.00000 0.00000 -0.00000 -0.00000 2.60348 R5 1.82366 0.00000 0.00000 -0.00000 -0.00000 1.82366 R6 2.66043 0.00000 0.00000 -0.00000 -0.00000 2.66043 R7 2.56481 0.00000 0.00000 -0.00000 -0.00000 2.56481 R8 2.49036 0.00000 0.00000 -0.00000 -0.00000 2.49036 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48893 -0.00000 0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 -0.00000 0.00000 0.00000 0.00000 2.53972 R12 2.71945 -0.00000 0.00000 -0.00000 -0.00000 2.71945 R13 2.53348 -0.00000 0.00000 -0.00000 -0.00000 2.53348 R14 2.51833 0.00000 0.00000 0.00000 0.00000 2.51833 R15 2.19015 0.00000 0.00000 0.00000 0.00000 2.19015 R16 2.03587 0.00000 0.00000 0.00000 0.00000 2.03587 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92227 -0.00000 0.00000 -0.00000 -0.00000 2.92227 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05588 -0.00000 0.00000 -0.00000 -0.00000 2.05588 R21 2.93882 -0.00000 0.00000 0.00000 0.00000 2.93882 R22 2.78266 -0.00000 0.00000 -0.00000 -0.00000 2.78266 R23 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R24 2.62786 -0.00000 0.00000 0.00000 0.00000 2.62786 R25 2.61310 -0.00000 0.00000 -0.00000 -0.00000 2.61310 R26 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R27 2.63003 -0.00000 0.00000 0.00000 0.00000 2.63003 R28 2.61775 -0.00000 0.00000 -0.00000 -0.00000 2.61775 R29 2.05252 -0.00000 0.00000 -0.00000 -0.00000 2.05252 R30 2.58171 -0.00000 0.00000 -0.00000 -0.00000 2.58171 R31 2.60113 -0.00000 0.00000 0.00000 0.00000 2.60113 R32 2.04223 -0.00000 0.00000 0.00000 0.00000 2.04223 R33 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R34 2.03616 0.00000 0.00000 0.00000 0.00000 2.03616 R35 2.77325 0.00000 0.00000 0.00000 0.00000 2.77325 R36 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R37 2.64207 0.00000 0.00000 0.00000 0.00000 2.64207 R38 2.61230 -0.00000 0.00000 -0.00000 -0.00000 2.61230 R39 2.04110 0.00000 0.00000 -0.00000 -0.00000 2.04110 R40 2.64058 -0.00000 0.00000 -0.00000 -0.00000 2.64058 R41 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R42 2.64229 -0.00000 0.00000 -0.00000 -0.00000 2.64229 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R45 2.04086 -0.00000 0.00000 -0.00000 -0.00000 2.04086 R46 2.04025 0.00000 0.00000 -0.00000 -0.00000 2.04025 A1 1.55281 0.00000 0.00000 0.00000 0.00000 1.55281 A2 1.90712 0.00000 0.00000 0.00000 0.00000 1.90712 A3 1.78887 -0.00000 0.00000 -0.00000 -0.00000 1.78887 A4 1.78510 0.00000 0.00000 -0.00000 -0.00000 1.78510 A5 1.91589 -0.00000 0.00000 -0.00000 -0.00000 1.91589 A6 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A7 2.25339 0.00000 0.00000 -0.00000 -0.00000 2.25339 A8 1.95723 0.00000 0.00000 0.00000 0.00000 1.95723 A9 2.01034 -0.00000 0.00000 0.00000 0.00000 2.01034 A10 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 0.00000 0.00000 -0.00000 -0.00000 2.12192 A12 1.92446 0.00000 0.00000 0.00000 0.00000 1.92446 A13 2.21970 0.00000 0.00000 -0.00000 -0.00000 2.21970 A14 2.13902 -0.00000 0.00000 0.00000 0.00000 2.13902 A15 1.92989 -0.00000 0.00000 -0.00000 -0.00000 1.92989 A16 1.87877 -0.00000 0.00000 0.00000 0.00000 1.87877 A17 1.91740 0.00000 0.00000 -0.00000 -0.00000 1.91740 A18 1.92798 -0.00000 0.00000 0.00000 0.00000 1.92798 A19 1.88826 0.00000 0.00000 -0.00000 -0.00000 1.88826 A20 1.92181 -0.00000 0.00000 -0.00000 -0.00000 1.92181 A21 1.83125 0.00000 0.00000 0.00000 0.00000 1.83125 A22 1.95281 -0.00000 0.00000 -0.00000 -0.00000 1.95281 A23 1.95658 -0.00000 0.00000 0.00000 0.00000 1.95658 A24 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A25 1.94803 0.00000 0.00000 0.00000 0.00000 1.94803 A26 1.85764 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2.04278 A45 2.01429 -0.00000 0.00000 -0.00000 -0.00000 2.01429 A46 1.96825 0.00000 0.00000 -0.00000 -0.00000 1.96825 A47 2.19335 0.00000 0.00000 0.00000 0.00000 2.19335 A48 2.12024 -0.00000 0.00000 0.00000 0.00000 2.12024 A49 1.95338 -0.00000 0.00000 -0.00000 -0.00000 1.95338 A50 2.10018 0.00000 0.00000 -0.00000 -0.00000 2.10018 A51 2.22961 0.00000 0.00000 0.00000 0.00000 2.22961 A52 1.99307 -0.00000 0.00000 -0.00000 -0.00000 1.99306 A53 2.10157 0.00000 0.00000 -0.00000 -0.00000 2.10157 A54 2.18851 0.00000 0.00000 0.00000 0.00000 2.18851 A55 2.12087 0.00000 0.00000 0.00000 0.00000 2.12087 A56 2.07865 0.00000 0.00000 -0.00000 -0.00000 2.07865 A57 2.08366 -0.00000 0.00000 -0.00000 -0.00000 2.08366 A58 2.10324 -0.00000 0.00000 0.00000 0.00000 2.10324 A59 2.10828 -0.00000 0.00000 0.00000 0.00000 2.10828 A60 2.07166 0.00000 0.00000 -0.00000 -0.00000 2.07166 A61 2.08848 0.00000 0.00000 0.00000 0.00000 2.08848 A62 2.09983 -0.00000 0.00000 -0.00000 -0.00000 2.09983 A63 2.09488 0.00000 0.00000 0.00000 0.00000 2.09488 A64 2.09907 0.00000 0.00000 -0.00000 -0.00000 2.09907 A65 2.09150 -0.00000 0.00000 -0.00000 -0.00000 2.09150 A66 2.09262 -0.00000 0.00000 0.00000 0.00000 2.09262 A67 2.08761 0.00000 0.00000 0.00000 0.00000 2.08761 A68 2.09416 0.00000 0.00000 -0.00000 -0.00000 2.09416 A69 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A70 2.10431 -0.00000 0.00000 0.00000 0.00000 2.10431 A71 2.07958 0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09930 0.00000 0.00000 -0.00000 -0.00000 2.09930 A73 3.14200 -0.00000 0.00000 -0.00000 -0.00000 3.14200 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00594 0.00000 0.00000 0.00000 0.00000 -0.00594 D2 3.08046 0.00000 0.00000 0.00000 0.00000 3.08046 D3 0.00231 -0.00000 0.00000 0.00000 0.00000 0.00231 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13792 D5 -2.84932 -0.00000 0.00000 0.00000 0.00000 -2.84932 D6 -0.76889 0.00000 0.00000 0.00000 0.00000 -0.76889 D7 1.31659 -0.00000 0.00000 -0.00000 -0.00000 1.31659 D8 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D9 3.13666 0.00000 0.00000 0.00000 0.00000 3.13666 D10 -0.01124 -0.00000 0.00000 -0.00000 -0.00000 -0.01124 D11 3.13337 0.00000 0.00000 0.00000 0.00000 3.13337 D12 -0.01275 -0.00000 0.00000 -0.00000 -0.00000 -0.01275 D13 -3.04142 0.00000 0.00000 0.00000 0.00000 -3.04142 D14 0.00595 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12773 0.00000 0.00000 0.00000 0.00000 -3.12773 D16 0.01588 0.00000 0.00000 0.00000 0.00000 0.01589 D17 -3.12856 -0.00000 0.00000 -0.00000 -0.00000 -3.12856 D18 3.03233 -0.00000 0.00000 -0.00000 -0.00000 3.03233 D19 -0.11212 -0.00000 0.00000 -0.00000 -0.00000 -0.11212 D20 1.76021 -0.00000 0.00000 -0.00000 -0.00000 1.76021 D21 -0.34728 -0.00000 0.00000 -0.00000 -0.00000 -0.34729 D22 -2.43999 -0.00000 0.00000 -0.00000 -0.00000 -2.43999 D23 -1.24429 -0.00000 0.00000 -0.00000 -0.00000 -1.24429 D24 2.93140 0.00000 0.00000 -0.00000 -0.00000 2.93140 D25 0.83870 0.00000 0.00000 -0.00000 -0.00000 0.83870 D26 0.00804 -0.00000 0.00000 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D45 0.10711 -0.00000 0.00000 -0.00000 -0.00000 0.10710 D46 -3.02570 -0.00000 0.00000 -0.00000 -0.00000 -3.02570 D47 -1.94155 -0.00000 0.00000 -0.00000 -0.00000 -1.94156 D48 1.20882 -0.00000 0.00000 -0.00000 -0.00000 1.20882 D49 2.24752 -0.00000 0.00000 -0.00001 -0.00001 2.24751 D50 -0.88529 -0.00000 0.00000 -0.00000 -0.00000 -0.88530 D51 -3.08673 -0.00000 0.00000 -0.00000 -0.00000 -3.08673 D52 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D53 -0.02846 -0.00000 0.00000 0.00000 0.00000 -0.02846 D54 3.05321 0.00000 0.00000 -0.00000 -0.00000 3.05321 D55 0.03888 0.00000 0.00000 0.00000 0.00000 0.03888 D56 3.13427 0.00000 0.00000 0.00000 0.00000 3.13427 D57 -3.01772 0.00000 0.00000 0.00000 0.00000 -3.01772 D58 0.07767 0.00000 0.00000 0.00000 0.00000 0.07767 D59 3.13592 0.00000 0.00000 -0.00000 -0.00000 3.13592 D60 -0.05089 -0.00000 0.00000 -0.00000 -0.00000 -0.05089 D61 0.05206 -0.00000 0.00000 0.00000 0.00000 0.05206 D62 -3.13475 -0.00000 0.00000 -0.00000 -0.00000 -3.13475 D63 -3.10158 -0.00000 0.00000 0.00000 0.00000 -3.10158 D64 0.08206 0.00000 0.00000 0.00000 0.00000 0.08206 D65 0.08591 0.00000 0.00000 0.00000 0.00000 0.08592 D66 -3.01363 0.00000 0.00000 0.00000 0.00000 -3.01363 D67 -0.03782 -0.00000 0.00000 -0.00000 -0.00000 -0.03782 D68 3.05958 -0.00000 0.00000 -0.00000 -0.00000 3.05958 D69 3.05048 -0.00000 0.00000 -0.00000 -0.00000 3.05048 D70 -0.04363 -0.00000 0.00000 -0.00000 -0.00000 -0.04363 D71 0.08517 -0.00000 0.00000 0.00000 0.00000 0.08518 D72 -3.11610 0.00000 0.00000 0.00000 0.00000 -3.11610 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01683 -0.00000 0.00000 0.00000 0.00000 0.01683 D75 0.00174 0.00000 0.00000 -0.00000 -0.00000 0.00174 D76 3.13365 0.00000 0.00000 0.00000 0.00000 3.13365 D77 -3.13332 -0.00000 0.00000 -0.00000 -0.00000 -3.13333 D78 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D79 -3.08868 -0.00000 0.00000 -0.00004 -0.00004 -3.08871 D80 0.05397 -0.00000 0.00000 -0.00004 -0.00004 0.05393 D81 0.06315 -0.00000 0.00000 -0.00004 -0.00004 0.06312 D82 -3.07739 -0.00000 0.00000 -0.00004 -0.00004 -3.07742 D83 -3.13849 0.00000 0.00000 0.00000 0.00000 -3.13849 D84 0.00762 -0.00000 0.00000 -0.00000 -0.00000 0.00762 D85 0.00205 0.00000 0.00000 -0.00000 -0.00000 0.00205 D86 -3.13503 -0.00000 0.00000 -0.00000 -0.00000 -3.13503 D87 3.13865 -0.00000 0.00000 -0.00000 -0.00000 3.13865 D88 -0.00152 -0.00000 0.00000 -0.00000 -0.00000 -0.00152 D89 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D90 3.14110 -0.00000 0.00000 0.00000 0.00000 3.14110 D91 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13654 0.00000 0.00000 0.00000 0.00000 3.13655 D94 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00380 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14090 0.00000 0.00000 -0.00000 -0.00000 3.14090 D97 3.13939 0.00000 0.00000 0.00000 0.00000 3.13939 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00193 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D106 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.971408D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232983 5.345029 7.761931 2 9 0 -0.190505 7.364965 1.404116 3 9 0 2.984926 10.101590 4.850509 4 8 0 2.750448 5.900375 5.089308 5 1 0 1.807509 5.708606 5.015876 6 7 0 4.881587 6.221703 1.538581 7 7 0 4.823728 8.230824 2.567278 8 7 0 4.701906 7.230221 3.467405 9 7 0 1.897487 7.717778 8.766771 10 7 0 -0.126118 9.166919 15.928872 11 6 0 4.932429 7.573715 1.431013 12 6 0 4.726895 6.044475 2.835256 13 6 0 4.432866 7.515261 4.852069 14 6 0 2.936209 7.293471 5.171724 15 6 0 2.054725 8.057733 4.143423 16 6 0 1.276309 7.346438 3.231455 17 6 0 0.556283 8.057452 2.289045 18 6 0 0.540333 9.448894 2.264293 19 6 0 1.343768 10.158568 3.141664 20 6 0 2.091776 9.443502 4.033641 21 6 0 2.580965 7.822246 6.499323 22 6 0 2.227447 7.106035 7.620355 23 6 0 1.797225 5.503446 9.373219 24 6 0 1.660098 6.849269 9.749258 25 6 0 1.279788 7.324116 11.084756 26 6 0 1.086475 6.437882 12.147351 27 6 0 0.724806 6.907749 13.396096 28 6 0 0.552449 8.280026 13.595321 29 6 0 0.745399 9.175291 12.538747 30 6 0 1.106500 8.695442 11.294963 31 6 0 0.178047 8.769362 14.883569 32 1 0 5.059815 8.087028 0.492433 33 1 0 4.632979 5.108146 3.356887 34 1 0 1.257845 6.267792 3.199756 35 1 0 -0.142539 9.934034 1.572888 36 1 0 2.587620 8.896363 6.618275 37 1 0 1.651080 4.629205 9.985856 38 1 0 1.220104 5.374660 12.011972 39 1 0 0.576779 6.220015 14.215282 40 1 0 0.611307 10.235031 12.697885 41 1 0 1.257306 9.376956 10.471281 42 1 0 4.710499 8.546188 5.035054 43 1 0 5.017464 6.852201 5.486245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097553 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802505 4.447516 4.551040 0.965040 0.000000 6 N 6.820099 5.201082 5.442400 4.153633 4.669562 7 N 6.482606 5.219693 3.477657 4.011248 4.631932 8 N 5.300234 5.311403 3.620187 2.864829 3.618095 9 N 2.598499 7.661128 4.711920 4.189777 4.256064 10 N 9.320468 14.636247 11.544797 11.680800 11.610010 11 C 7.234264 5.127256 4.677165 4.576486 5.108327 12 C 5.566053 5.288921 4.853440 3.001309 3.659335 13 C 4.244607 5.769448 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826850 1.407840 1.951935 15 C 4.525940 3.608988 2.354272 2.456200 2.518072 16 C 5.044410 2.343300 3.623751 2.777732 2.479682 17 C 6.334117 1.349196 4.078959 4.160386 3.810282 18 C 7.066172 2.369977 3.618088 5.045523 4.813179 19 C 6.731101 3.630053 2.369978 4.889199 4.850761 20 C 5.542343 4.055062 1.377704 3.755267 3.872343 21 C 2.802119 5.818187 2.842038 2.389656 2.695612 22 C 1.766696 6.674966 4.149599 2.851902 2.985376 23 C 1.676672 8.421575 6.558084 4.406595 4.362182 24 C 2.557422 8.563415 6.027479 4.878976 4.871114 25 C 3.983282 9.791743 7.034749 6.335241 6.302354 26 C 4.662694 10.858512 8.382767 7.271430 7.204837 27 C 6.038254 12.035549 9.398714 8.609342 8.534535 28 C 6.742910 12.248053 9.257796 9.101989 9.044018 29 C 6.300935 11.319594 8.061173 8.380897 8.351022 30 C 4.997655 10.063859 6.858333 7.001795 6.988530 31 C 8.164959 13.557427 10.503128 10.525013 10.459194 32 H 8.267717 5.377584 5.230340 5.589802 6.057717 33 H 5.022002 5.672085 5.466394 2.678214 3.331078 34 H 4.755610 2.554570 4.517278 2.435830 1.978159 35 H 8.062650 2.575053 4.533422 6.083172 5.788877 36 H 3.747757 6.103328 2.176103 3.367520 3.652130 37 H 2.407667 9.193590 7.622200 5.176937 5.088250 38 H 4.369171 10.884749 8.760423 7.109263 7.028651 39 H 6.719699 12.885093 10.419442 9.386715 9.295446 40 H 7.134815 11.680299 8.199584 9.014189 8.996259 41 H 4.954690 9.399880 5.924765 6.578884 6.597041 42 H 4.880713 6.212797 2.330436 3.293185 4.059507 43 H 3.899185 6.636991 3.885086 2.490561 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961773 6.874577 6.015460 0.000000 10 N 15.518759 14.279686 13.503658 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940087 15.437458 12 C 1.317841 2.204837 1.343961 6.781472 14.308884 13 C 3.585227 2.425917 1.439071 4.668409 12.091644 14 C 4.258276 3.350298 2.454870 3.766078 11.340365 15 C 4.259972 3.190858 2.854705 4.638495 12.036742 16 C 4.138706 3.715838 3.435679 5.582426 12.903695 17 C 4.758301 4.280019 4.388511 6.623832 13.701878 18 C 5.457830 4.463515 4.867101 6.864463 13.683727 19 C 5.530366 4.019482 4.467483 6.156776 12.909555 20 C 4.938458 3.329320 3.468719 5.041665 12.103390 21 C 5.697681 4.545096 3.747187 2.370522 9.902163 22 C 6.694362 5.791322 4.835841 1.340661 8.877948 23 C 8.450487 7.932158 6.804231 2.298064 7.752217 24 C 8.842345 7.968569 6.989950 1.332645 6.837374 25 C 10.262443 9.269793 8.351272 2.430962 5.370098 26 C 11.269233 10.438366 9.436133 3.704618 4.818498 27 C 12.583726 11.653968 10.700478 4.843757 3.498981 28 C 12.974711 11.826410 10.995216 5.043823 2.586985 29 C 12.117565 10.814572 10.085955 4.204694 3.500366 30 C 10.749775 9.497692 8.737533 2.823694 4.818168 31 C 14.377154 13.174346 12.375906 6.440304 1.158976 32 H 2.146073 2.093179 3.116517 8.865740 16.320041 33 H 2.146638 3.226606 2.126069 6.599995 14.041988 34 H 3.986619 4.119350 3.586009 5.788200 13.128240 35 H 6.246953 5.343552 5.862460 7.799067 14.376474 36 H 6.182183 4.674794 4.144179 2.545855 9.701793 37 H 9.183065 8.835873 7.652649 3.329590 7.685617 38 H 11.127258 10.504571 9.411466 4.059603 5.615660 39 H 13.387686 12.560092 11.556559 5.802916 3.480617 40 H 12.604450 11.153050 10.533928 4.841949 3.481944 41 H 10.143183 8.746784 8.094938 2.463342 5.634117 42 H 4.202122 2.490420 2.046795 4.746052 11.935386 43 H 4.000006 3.233961 2.078026 4.609265 11.868563 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513405 0.000000 14 C 4.249276 3.197754 1.546399 0.000000 15 C 3.984046 3.592353 2.540080 1.555157 0.000000 16 C 4.081723 3.709262 3.552287 2.553961 1.394116 17 C 4.485630 4.663092 4.678778 3.815436 2.384124 18 C 4.847799 5.426174 5.058392 4.340417 2.785649 19 C 4.741970 5.335278 4.410791 3.855618 2.433616 20 C 4.282416 4.464680 3.141439 2.575060 1.390604 21 C 5.592756 4.603354 2.497442 1.472522 2.425417 22 C 6.770791 5.501938 3.562968 2.556026 3.608963 23 C 8.786020 7.184750 5.606674 4.706807 5.825929 24 C 8.968065 7.606338 5.666943 4.772798 5.748174 25 C 10.324672 9.031848 6.987476 6.140734 7.022878 26 C 11.442088 10.006125 8.098161 7.267250 8.223399 27 C 12.700820 11.326663 9.333765 8.525220 9.418232 28 C 12.948108 11.755964 9.596195 8.809801 9.573120 29 C 11.978231 10.945869 8.685512 7.912896 8.569990 30 C 10.639245 9.576092 7.346320 6.542738 7.242260 31 C 14.317995 13.163544 10.968465 10.203218 10.926073 32 H 1.077335 3.125969 4.441443 5.199539 4.728759 33 H 3.142880 1.075933 2.840743 3.308823 3.995760 34 H 4.282108 3.495288 3.790393 2.785244 2.174722 35 H 5.598797 6.358744 6.126812 5.422442 3.867315 36 H 5.844247 5.198172 2.903766 2.187073 2.666865 37 H 9.624071 7.911682 6.513326 5.650287 6.786145 38 H 11.426894 9.846744 8.134385 7.308615 8.355210 39 H 13.573567 12.114424 10.208664 9.407718 10.344268 40 H 12.357067 11.479123 9.141021 8.408391 8.944433 41 H 9.923943 9.025096 6.717561 5.936744 6.512911 42 H 3.739528 3.331359 1.083224 2.176254 2.843717 43 H 4.119797 2.786503 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550702 4.677724 4.974499 4.273515 2.991215 22 C 4.497210 5.667526 6.084631 5.491586 4.283302 23 C 6.433446 7.632064 8.226978 7.791538 6.642431 24 C 6.547994 7.637598 8.002289 7.396744 6.291635 25 C 7.853333 8.855833 9.102859 8.433915 7.407384 26 C 8.964079 10.004515 10.345980 9.747415 8.710721 27 C 10.189039 11.167668 11.419653 10.775171 9.795622 28 C 10.430977 11.308468 11.391163 10.650543 9.754431 29 C 9.500118 10.312212 10.280141 9.467314 8.615189 30 C 8.177335 9.045239 9.079716 8.286937 7.365946 31 C 11.789938 12.620298 12.642750 11.881125 11.038014 32 H 4.729233 4.848762 5.041814 5.011857 4.815542 33 H 4.036449 5.143748 6.065114 6.030920 5.070604 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948715 4.855135 4.842916 3.902199 2.688039 37 H 7.290112 8.496609 9.169825 8.804048 7.668150 38 H 8.999363 10.108083 10.586723 10.078861 8.998280 39 H 11.063572 12.066969 12.379545 11.778179 10.786653 40 H 9.919651 10.634323 10.463406 9.584555 8.825385 41 H 7.519204 8.317542 8.238560 7.371681 6.491838 42 H 4.060299 5.003693 5.087462 4.185638 2.943758 43 H 4.395974 5.619329 6.096596 5.470389 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792430 3.598290 2.551851 1.467539 0.000000 26 C 6.004181 4.716136 3.012332 2.499826 1.397100 27 C 7.200494 5.971301 4.393825 3.765317 2.413226 28 C 7.394432 6.315386 5.204326 4.250429 2.783114 29 C 6.455592 5.537948 4.960781 3.745437 2.413816 30 C 5.092611 4.157582 3.789333 2.470634 1.398124 31 C 8.773062 7.727935 6.606959 5.678413 4.211122 32 H 6.503656 7.732524 9.807536 9.938760 11.272442 33 H 4.631631 5.287277 6.662883 7.261676 8.710590 34 H 3.879964 4.602660 6.243941 6.587557 7.955472 35 H 6.012228 7.084227 9.178124 8.922909 9.965456 36 H 1.080704 2.083065 4.441432 3.854081 4.912416 37 H 4.818310 3.473108 1.077488 2.232654 2.933937 38 H 6.183197 4.826873 2.704196 2.736410 2.159553 39 H 8.131416 6.855859 5.044654 4.638417 3.393148 40 H 6.937092 6.179306 5.903194 4.610612 3.394477 41 H 4.466054 3.771741 4.062183 2.659465 2.142663 42 H 2.683857 3.863077 6.046910 5.865851 7.061312 43 H 2.811376 3.521796 5.224714 5.426343 6.748055 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423536 13.663365 13.857824 12.841814 11.519268 33 H 9.571737 10.922367 11.468962 10.768542 9.397755 34 H 8.950853 10.230300 10.611996 9.794534 8.452738 35 H 11.205036 12.235152 12.155561 11.027882 9.879927 36 H 6.234440 7.305033 7.293899 6.206735 4.909735 37 H 2.874395 4.204697 5.250116 5.291918 4.306346 38 H 1.080104 2.124025 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256105 9.406235 9.520420 8.510182 7.224787 43 H 7.745622 8.999763 9.366544 8.566508 7.241159 31 32 33 34 35 31 C 0.000000 32 H 15.211905 0.000000 33 H 12.888573 4.154640 0.000000 34 H 11.997304 5.009411 3.572254 0.000000 35 H 13.365383 5.625238 7.019788 4.248423 0.000000 36 H 8.610299 6.655278 5.400994 4.512644 5.829791 37 H 6.580146 10.663072 7.284527 6.992193 10.106251 38 H 4.566832 12.441870 9.307483 8.857442 11.472540 39 H 2.665477 14.556784 11.644473 11.036664 13.196268 40 H 2.667042 13.167240 11.389163 10.313653 11.154570 41 H 4.582822 10.756412 8.957260 7.908348 9.025037 42 H 10.843716 4.579111 3.826538 4.525509 6.120840 43 H 10.742679 5.144391 2.779159 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585169 2.201497 0.000000 39 H 8.301857 4.644657 2.446031 0.000000 40 H 6.531424 6.313597 4.946141 4.292323 0.000000 41 H 4.104431 4.788719 4.288762 4.944385 2.472119 42 H 2.671297 7.015215 8.421332 10.333214 8.852939 43 H 3.371087 6.043240 7.693386 9.814042 9.103049 41 42 43 41 H 0.000000 42 H 6.493633 0.000000 43 H 6.735262 1.779717 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): 0.3356621 0.0584122 0.0556087 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 2821.9891607225 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 = 2821.9539705991 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1100. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 2120 1824. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2157. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1925 1808. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.56D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001216 -0.000000248 -0.000000550 2 9 -0.000001742 0.000002886 0.000000620 3 9 0.000001027 -0.000000018 0.000000389 4 8 -0.000001619 0.000000058 -0.000000585 5 1 -0.000001755 0.000000710 -0.000000364 6 7 -0.000002441 -0.000000444 -0.000001143 7 7 -0.000000839 -0.000000668 -0.000000609 8 7 -0.000001226 -0.000000797 -0.000000848 9 7 0.000000621 -0.000000310 0.000000112 10 7 0.000003636 -0.000000757 0.000001063 11 6 -0.000001603 -0.000000381 -0.000000804 12 6 -0.000002179 -0.000000631 -0.000001082 13 6 -0.000000651 -0.000000953 -0.000000669 14 6 -0.000000719 -0.000000056 -0.000000266 15 6 -0.000000492 0.000000752 0.000000148 16 6 -0.000001222 0.000001500 0.000000189 17 6 -0.000001041 0.000002175 0.000000581 18 6 -0.000000167 0.000002157 0.000000914 19 6 0.000000591 0.000001545 0.000000903 20 6 0.000000374 0.000000729 0.000000479 21 6 0.000000028 -0.000000204 -0.000000075 22 6 -0.000000088 -0.000000191 -0.000000151 23 6 -0.000000630 -0.000000368 -0.000000432 24 6 0.000000326 -0.000000380 -0.000000027 25 6 0.000001048 -0.000000466 0.000000184 26 6 0.000000775 -0.000000614 0.000000009 27 6 0.000001444 -0.000000674 0.000000251 28 6 0.000002386 -0.000000623 0.000000641 29 6 0.000002652 -0.000000476 0.000000808 30 6 0.000001995 -0.000000417 0.000000573 31 6 0.000003067 -0.000000697 0.000000869 32 1 -0.000001536 -0.000000280 -0.000000725 33 1 -0.000002633 -0.000000716 -0.000001332 34 1 -0.000001931 0.000001513 -0.000000061 35 1 -0.000000038 0.000002822 0.000001243 36 1 0.000000765 -0.000000204 0.000000202 37 1 -0.000001019 -0.000000420 -0.000000587 38 1 0.000000054 -0.000000655 -0.000000282 39 1 0.000001231 -0.000000792 0.000000121 40 1 0.000003390 -0.000000434 0.000001106 41 1 0.000002187 -0.000000299 0.000000704 42 1 0.000000076 -0.000001184 -0.000000501 43 1 -0.000000889 -0.000001488 -0.000001015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003636 RMS 0.000001160 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 0.000000009 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 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 34 DE= -3.64D-12 DEPred=-2.97D-12 R= 1.22D+00 Trust test= 1.22D+00 RLast= 7.51D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00090 0.00342 0.00507 0.00611 0.01034 Eigenvalues --- 0.01169 0.01356 0.01511 0.01615 0.01839 Eigenvalues --- 0.01857 0.01878 0.01942 0.02073 0.02118 Eigenvalues --- 0.02124 0.02173 0.02183 0.02187 0.02223 Eigenvalues --- 0.02226 0.02236 0.02248 0.02254 0.02259 Eigenvalues --- 0.02306 0.02355 0.02475 0.02492 0.02500 Eigenvalues --- 0.02633 0.02758 0.03668 0.04657 0.05415 Eigenvalues --- 0.05548 0.06387 0.06449 0.07054 0.07371 Eigenvalues --- 0.07953 0.08362 0.09152 0.11971 0.12703 Eigenvalues --- 0.14716 0.15716 0.15887 0.15969 0.15989 Eigenvalues --- 0.16004 0.16007 0.16015 0.16055 0.16085 Eigenvalues --- 0.16120 0.16583 0.19820 0.21937 0.22113 Eigenvalues --- 0.22728 0.22997 0.23150 0.23626 0.23785 Eigenvalues --- 0.23925 0.24298 0.24617 0.24887 0.25036 Eigenvalues --- 0.25098 0.25611 0.25659 0.25861 0.26476 Eigenvalues --- 0.28401 0.28773 0.32914 0.33996 0.34686 Eigenvalues --- 0.34908 0.35378 0.35528 0.35788 0.35835 Eigenvalues --- 0.35875 0.35924 0.35951 0.36100 0.36240 Eigenvalues --- 0.36349 0.36486 0.36817 0.38235 0.40547 Eigenvalues --- 0.41226 0.41535 0.41960 0.42279 0.42966 Eigenvalues --- 0.43849 0.45398 0.45648 0.46221 0.46693 Eigenvalues --- 0.47032 0.47261 0.47474 0.49060 0.49870 Eigenvalues --- 0.50226 0.51854 0.52208 0.52532 0.53408 Eigenvalues --- 0.54201 0.54837 0.55848 0.56832 0.57679 Eigenvalues --- 0.60529 0.67824 1.28840 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-6.57057954D-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= 8.95592982D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000386 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 3.33857 -0.00000 0.00000 -0.00000 -0.00000 3.33857 R2 3.16845 -0.00000 0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 0.00000 0.00000 0.00000 0.00000 2.54961 R4 2.60348 0.00000 0.00000 0.00000 0.00000 2.60348 R5 1.82366 -0.00000 0.00000 -0.00000 -0.00000 1.82366 R6 2.66043 0.00000 0.00000 0.00000 0.00000 2.66043 R7 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R8 2.49036 0.00000 0.00000 0.00000 0.00000 2.49036 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48893 -0.00000 0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 -0.00000 0.00000 -0.00000 -0.00000 2.53972 R12 2.71945 0.00000 0.00000 0.00000 0.00000 2.71945 R13 2.53348 -0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.51833 -0.00000 0.00000 -0.00000 -0.00000 2.51833 R15 2.19015 0.00000 0.00000 0.00000 0.00000 2.19015 R16 2.03587 0.00000 0.00000 0.00000 0.00000 2.03587 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92227 0.00000 0.00000 0.00000 0.00000 2.92227 R19 2.04700 -0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05588 -0.00000 0.00000 -0.00000 -0.00000 2.05588 R21 2.93882 0.00000 0.00000 -0.00000 -0.00000 2.93882 R22 2.78266 -0.00000 0.00000 -0.00000 -0.00000 2.78266 R23 2.63450 0.00000 0.00000 -0.00000 -0.00000 2.63450 R24 2.62786 0.00000 0.00000 -0.00000 -0.00000 2.62786 R25 2.61310 -0.00000 0.00000 0.00000 0.00000 2.61310 R26 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R27 2.63003 0.00000 0.00000 -0.00000 -0.00000 2.63003 R28 2.61775 0.00000 0.00000 0.00000 0.00000 2.61775 R29 2.05252 0.00000 0.00000 0.00000 0.00000 2.05252 R30 2.58171 0.00000 0.00000 0.00000 0.00000 2.58171 R31 2.60113 -0.00000 0.00000 -0.00000 -0.00000 2.60113 R32 2.04223 -0.00000 0.00000 -0.00000 -0.00000 2.04223 R33 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R34 2.03616 -0.00000 0.00000 -0.00000 -0.00000 2.03616 R35 2.77325 -0.00000 0.00000 -0.00000 -0.00000 2.77325 R36 2.64014 -0.00000 0.00000 -0.00000 -0.00000 2.64014 R37 2.64207 -0.00000 0.00000 -0.00000 -0.00000 2.64207 R38 2.61230 0.00000 0.00000 0.00000 0.00000 2.61230 R39 2.04110 -0.00000 0.00000 0.00000 0.00000 2.04110 R40 2.64058 0.00000 0.00000 0.00000 0.00000 2.64058 R41 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R42 2.64229 0.00000 0.00000 0.00000 0.00000 2.64229 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R45 2.04086 -0.00000 0.00000 -0.00000 -0.00000 2.04086 R46 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 A1 1.55281 0.00000 0.00000 0.00000 0.00000 1.55281 A2 1.90712 -0.00000 0.00000 -0.00000 -0.00000 1.90712 A3 1.78887 -0.00000 0.00000 0.00000 0.00000 1.78887 A4 1.78510 0.00000 0.00000 0.00000 0.00000 1.78510 A5 1.91589 0.00000 0.00000 0.00000 0.00000 1.91589 A6 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A7 2.25339 -0.00000 0.00000 -0.00000 -0.00000 2.25339 A8 1.95723 -0.00000 0.00000 -0.00000 -0.00000 1.95723 A9 2.01034 -0.00000 0.00000 -0.00000 -0.00000 2.01034 A10 2.15090 0.00000 0.00000 -0.00000 -0.00000 2.15090 A11 2.12192 0.00000 0.00000 0.00000 0.00000 2.12192 A12 1.92446 -0.00000 0.00000 -0.00000 -0.00000 1.92446 A13 2.21970 0.00000 0.00000 0.00000 0.00000 2.21970 A14 2.13902 0.00000 0.00000 0.00000 0.00000 2.13902 A15 1.92989 0.00000 0.00000 0.00000 0.00000 1.92989 A16 1.87877 -0.00000 0.00000 -0.00000 -0.00000 1.87877 A17 1.91740 -0.00000 0.00000 -0.00000 -0.00000 1.91740 A18 1.92798 -0.00000 0.00000 -0.00000 -0.00000 1.92798 A19 1.88826 0.00000 0.00000 0.00000 0.00000 1.88826 A20 1.92181 0.00000 0.00000 -0.00000 -0.00000 1.92181 A21 1.83125 0.00000 0.00000 -0.00000 -0.00000 1.83125 A22 1.95281 0.00000 0.00000 0.00000 0.00000 1.95281 A23 1.95658 -0.00000 0.00000 -0.00000 -0.00000 1.95658 A24 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A25 1.94803 -0.00000 0.00000 -0.00000 -0.00000 1.94803 A26 1.85764 0.00000 0.00000 0.00000 0.00000 1.85764 A27 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A28 2.12566 -0.00000 0.00000 0.00000 0.00000 2.12566 A29 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 A30 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 A31 2.13967 -0.00000 0.00000 -0.00000 -0.00000 2.13967 A32 2.07712 -0.00000 0.00000 0.00000 0.00000 2.07712 A33 2.06157 0.00000 0.00000 -0.00000 -0.00000 2.06157 A34 2.08879 0.00000 0.00000 0.00000 0.00000 2.08879 A35 2.13195 -0.00000 0.00000 -0.00000 -0.00000 2.13195 A36 2.08780 0.00000 0.00000 0.00000 0.00000 2.08780 A37 2.05453 -0.00000 0.00000 -0.00000 -0.00000 2.05453 A38 2.14004 -0.00000 0.00000 -0.00000 -0.00000 2.14004 A39 2.05210 -0.00000 0.00000 -0.00000 -0.00000 2.05210 A40 2.03362 -0.00000 0.00000 -0.00000 -0.00000 2.03362 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.16342 0.00000 0.00000 0.00000 0.00000 2.16342 A43 2.22609 0.00000 0.00000 0.00000 0.00000 2.22609 A44 2.04278 -0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01429 -0.00000 0.00000 -0.00000 -0.00000 2.01429 A46 1.96825 -0.00000 0.00000 -0.00000 -0.00000 1.96825 A47 2.19335 -0.00000 0.00000 0.00000 0.00000 2.19335 A48 2.12024 0.00000 0.00000 0.00000 0.00000 2.12024 A49 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A50 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A51 2.22961 -0.00000 0.00000 -0.00000 -0.00000 2.22961 A52 1.99306 0.00000 0.00000 0.00000 0.00000 1.99306 A53 2.10157 0.00000 0.00000 0.00000 0.00000 2.10157 A54 2.18851 -0.00000 0.00000 -0.00000 -0.00000 2.18851 A55 2.12087 -0.00000 0.00000 -0.00000 -0.00000 2.12087 A56 2.07865 0.00000 0.00000 0.00000 0.00000 2.07865 A57 2.08366 0.00000 0.00000 0.00000 0.00000 2.08366 A58 2.10324 -0.00000 0.00000 -0.00000 -0.00000 2.10324 A59 2.10828 -0.00000 0.00000 -0.00000 -0.00000 2.10828 A60 2.07166 0.00000 0.00000 0.00000 0.00000 2.07166 A61 2.08848 0.00000 0.00000 -0.00000 -0.00000 2.08848 A62 2.09983 -0.00000 0.00000 -0.00000 -0.00000 2.09983 A63 2.09488 0.00000 0.00000 0.00000 0.00000 2.09488 A64 2.09907 -0.00000 0.00000 0.00000 0.00000 2.09907 A65 2.09150 0.00000 0.00000 0.00000 0.00000 2.09150 A66 2.09262 0.00000 0.00000 -0.00000 -0.00000 2.09262 A67 2.08761 -0.00000 0.00000 -0.00000 -0.00000 2.08761 A68 2.09416 0.00000 0.00000 0.00000 0.00000 2.09416 A69 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A70 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A71 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A72 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A73 3.14200 -0.00000 0.00000 -0.00000 -0.00000 3.14200 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00594 -0.00000 0.00000 -0.00000 -0.00000 -0.00594 D2 3.08046 -0.00000 0.00000 -0.00000 -0.00000 3.08046 D3 0.00231 0.00000 0.00000 -0.00000 -0.00000 0.00231 D4 3.13792 0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.84932 -0.00000 0.00000 0.00000 0.00000 -2.84932 D6 -0.76889 -0.00000 0.00000 0.00000 0.00000 -0.76889 D7 1.31659 0.00000 0.00000 0.00000 0.00000 1.31659 D8 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D9 3.13666 -0.00000 0.00000 -0.00000 -0.00000 3.13666 D10 -0.01124 0.00000 0.00000 0.00000 0.00000 -0.01124 D11 3.13337 -0.00000 0.00000 -0.00000 -0.00000 3.13337 D12 -0.01275 0.00000 0.00000 0.00000 0.00000 -0.01275 D13 -3.04142 0.00000 0.00000 0.00000 0.00000 -3.04142 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00595 D15 -3.12773 0.00000 0.00000 0.00000 0.00000 -3.12773 D16 0.01589 -0.00000 0.00000 -0.00000 -0.00000 0.01588 D17 -3.12856 -0.00000 0.00000 -0.00000 -0.00000 -3.12856 D18 3.03233 -0.00000 0.00000 -0.00000 -0.00000 3.03233 D19 -0.11212 -0.00000 0.00000 -0.00000 -0.00000 -0.11212 D20 1.76021 0.00000 0.00000 0.00000 0.00000 1.76021 D21 -0.34729 -0.00000 0.00000 0.00000 0.00000 -0.34728 D22 -2.43999 0.00000 0.00000 0.00000 0.00000 -2.43999 D23 -1.24429 -0.00000 0.00000 0.00000 0.00000 -1.24429 D24 2.93140 -0.00000 0.00000 0.00000 0.00000 2.93140 D25 0.83870 0.00000 0.00000 0.00000 0.00000 0.83870 D26 0.00804 0.00000 0.00000 0.00000 0.00000 0.00804 D27 -3.08098 0.00000 0.00000 0.00000 0.00000 -3.08098 D28 -0.00635 -0.00000 0.00000 -0.00000 -0.00000 -0.00635 D29 -3.13879 -0.00000 0.00000 -0.00000 -0.00000 -3.13879 D30 1.21141 0.00000 0.00000 -0.00000 -0.00000 1.21141 D31 -0.89141 -0.00000 0.00000 -0.00000 -0.00000 -0.89141 D32 -2.94889 -0.00000 0.00000 -0.00000 -0.00000 -2.94889 D33 -2.99383 0.00000 0.00000 -0.00000 -0.00000 -2.99383 D34 1.18653 -0.00000 0.00000 -0.00000 -0.00000 1.18653 D35 -0.87095 -0.00000 0.00000 -0.00000 -0.00000 -0.87095 D36 -0.88908 0.00000 0.00000 -0.00000 -0.00000 -0.88908 D37 -2.99190 -0.00000 0.00000 -0.00000 -0.00000 -2.99190 D38 1.23380 -0.00000 0.00000 -0.00000 -0.00000 1.23380 D39 -0.06905 0.00000 0.00000 -0.00000 -0.00000 -0.06905 D40 -3.12420 0.00000 0.00000 -0.00000 -0.00000 -3.12420 D41 1.95869 0.00000 0.00000 -0.00000 -0.00000 1.95869 D42 -1.09646 0.00000 0.00000 -0.00000 -0.00000 -1.09646 D43 -2.21183 -0.00000 0.00000 -0.00000 -0.00000 -2.21183 D44 1.01621 -0.00000 0.00000 -0.00000 -0.00000 1.01621 D45 0.10710 0.00000 0.00000 0.00000 0.00000 0.10711 D46 -3.02570 -0.00000 0.00000 0.00000 0.00000 -3.02570 D47 -1.94156 0.00000 0.00000 0.00000 0.00000 -1.94156 D48 1.20882 -0.00000 0.00000 0.00000 0.00000 1.20882 D49 2.24751 0.00000 0.00000 0.00000 0.00000 2.24751 D50 -0.88530 0.00000 0.00000 0.00000 0.00000 -0.88530 D51 -3.08673 -0.00000 0.00000 0.00000 0.00000 -3.08673 D52 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D53 -0.02846 -0.00000 0.00000 -0.00000 -0.00000 -0.02846 D54 3.05321 0.00000 0.00000 0.00000 0.00000 3.05321 D55 0.03888 -0.00000 0.00000 -0.00000 -0.00000 0.03888 D56 3.13427 0.00000 0.00000 -0.00000 -0.00000 3.13427 D57 -3.01772 -0.00000 0.00000 -0.00000 -0.00000 -3.01772 D58 0.07767 0.00000 0.00000 0.00000 0.00000 0.07767 D59 3.13592 -0.00000 0.00000 -0.00000 -0.00000 3.13592 D60 -0.05089 -0.00000 0.00000 0.00000 0.00000 -0.05089 D61 0.05206 -0.00000 0.00000 -0.00000 -0.00000 0.05206 D62 -3.13475 -0.00000 0.00000 -0.00000 -0.00000 -3.13475 D63 -3.10158 0.00000 0.00000 0.00000 0.00000 -3.10158 D64 0.08206 0.00000 0.00000 -0.00000 -0.00000 0.08206 D65 0.08592 0.00000 0.00000 -0.00000 -0.00000 0.08592 D66 -3.01363 -0.00000 0.00000 -0.00000 -0.00000 -3.01363 D67 -0.03782 0.00000 0.00000 0.00000 0.00000 -0.03782 D68 3.05958 0.00000 0.00000 0.00000 0.00000 3.05958 D69 3.05048 0.00000 0.00000 0.00000 0.00000 3.05048 D70 -0.04363 -0.00000 0.00000 -0.00000 -0.00000 -0.04363 D71 0.08518 -0.00000 0.00000 -0.00000 -0.00000 0.08518 D72 -3.11610 -0.00000 0.00000 -0.00000 -0.00000 -3.11610 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01683 -0.00000 0.00000 -0.00000 -0.00000 0.01683 D75 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00174 D76 3.13365 0.00000 0.00000 0.00000 0.00000 3.13365 D77 -3.13333 -0.00000 0.00000 0.00000 0.00000 -3.13333 D78 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D79 -3.08871 0.00000 0.00000 0.00001 0.00001 -3.08871 D80 0.05393 0.00000 0.00000 0.00001 0.00001 0.05394 D81 0.06312 0.00000 0.00000 0.00001 0.00001 0.06312 D82 -3.07742 0.00000 0.00000 0.00000 0.00000 -3.07742 D83 -3.13849 0.00000 0.00000 -0.00000 -0.00000 -3.13849 D84 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D85 0.00205 0.00000 0.00000 0.00000 0.00000 0.00205 D86 -3.13503 0.00000 0.00000 0.00000 0.00000 -3.13503 D87 3.13865 -0.00000 0.00000 -0.00000 -0.00000 3.13865 D88 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D89 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D90 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D91 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D92 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D94 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D97 3.13939 -0.00000 0.00000 -0.00000 -0.00000 3.13939 D98 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D106 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 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=-1.127990D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232979 5.345030 7.761930 2 9 0 -0.190502 7.364967 1.404111 3 9 0 2.984925 10.101590 4.850509 4 8 0 2.750445 5.900376 5.089307 5 1 0 1.807506 5.708607 5.015874 6 7 0 4.881588 6.221701 1.538583 7 7 0 4.823729 8.230822 2.567280 8 7 0 4.701905 7.230220 3.467406 9 7 0 1.897485 7.717778 8.766771 10 7 0 -0.126114 9.166918 15.928874 11 6 0 4.932431 7.573713 1.431014 12 6 0 4.726895 6.044474 2.835258 13 6 0 4.432864 7.515261 4.852071 14 6 0 2.936207 7.293471 5.171724 15 6 0 2.054724 8.057734 4.143422 16 6 0 1.276309 7.346439 3.231453 17 6 0 0.556285 8.057453 2.289042 18 6 0 0.540336 9.448896 2.264290 19 6 0 1.343770 10.158569 3.141662 20 6 0 2.091776 9.443503 4.033641 21 6 0 2.580963 7.822246 6.499323 22 6 0 2.227445 7.106036 7.620355 23 6 0 1.797223 5.503446 9.373218 24 6 0 1.660096 6.849270 9.749258 25 6 0 1.279788 7.324117 11.084756 26 6 0 1.086482 6.437882 12.147353 27 6 0 0.724814 6.907749 13.396098 28 6 0 0.552451 8.280025 13.595322 29 6 0 0.745394 9.175290 12.538746 30 6 0 1.106494 8.695442 11.294963 31 6 0 0.178050 8.769361 14.883571 32 1 0 5.059818 8.087026 0.492434 33 1 0 4.632978 5.108145 3.356889 34 1 0 1.257845 6.267794 3.199753 35 1 0 -0.142535 9.934036 1.572884 36 1 0 2.587617 8.896363 6.618275 37 1 0 1.651077 4.629206 9.985856 38 1 0 1.220115 5.374661 12.011974 39 1 0 0.576792 6.220015 14.215285 40 1 0 0.611298 10.235029 12.697884 41 1 0 1.257296 9.376955 10.471279 42 1 0 4.710497 8.546188 5.035055 43 1 0 5.017461 6.852201 5.486247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097554 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802506 4.447516 4.551040 0.965040 0.000000 6 N 6.820098 5.201081 5.442401 4.153632 4.669562 7 N 6.482606 5.219692 3.477659 4.011248 4.631932 8 N 5.300233 5.311402 3.620188 2.864829 3.618095 9 N 2.598499 7.661131 4.711920 4.189777 4.256065 10 N 9.320468 14.636253 11.544797 11.680800 11.610011 11 C 7.234263 5.127255 4.677167 4.576486 5.108326 12 C 5.566052 5.288920 4.853441 3.001309 3.659334 13 C 4.244606 5.769448 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826850 1.407841 1.951935 15 C 4.525941 3.608988 2.354272 2.456200 2.518072 16 C 5.044411 2.343300 3.623751 2.777732 2.479682 17 C 6.334119 1.349196 4.078959 4.160386 3.810282 18 C 7.066173 2.369977 3.618088 5.045523 4.813179 19 C 6.731102 3.630053 2.369978 4.889199 4.850761 20 C 5.542343 4.055062 1.377705 3.755267 3.872343 21 C 2.802119 5.818187 2.842038 2.389656 2.695613 22 C 1.766696 6.674968 4.149598 2.851902 2.985377 23 C 1.676672 8.421578 6.558084 4.406595 4.362183 24 C 2.557422 8.563419 6.027479 4.878976 4.871115 25 C 3.983282 9.791747 7.034749 6.335241 6.302355 26 C 4.662694 10.858518 8.382766 7.271430 7.204839 27 C 6.038253 12.035556 9.398713 8.609341 8.534537 28 C 6.742910 12.248059 9.257796 9.101989 9.044019 29 C 6.300935 11.319597 8.061173 8.380897 8.351022 30 C 4.997654 10.063862 6.858333 7.001795 6.988530 31 C 8.164958 13.557433 10.503128 10.525013 10.459196 32 H 8.267717 5.377582 5.230341 5.589802 6.057716 33 H 5.022001 5.672085 5.466395 2.678214 3.331078 34 H 4.755612 2.554570 4.517278 2.435830 1.978159 35 H 8.062651 2.575053 4.533422 6.083172 5.788877 36 H 3.747757 6.103329 2.176102 3.367520 3.652130 37 H 2.407667 9.193593 7.622200 5.176937 5.088251 38 H 4.369170 10.884757 8.760422 7.109262 7.028653 39 H 6.719698 12.885101 10.419441 9.386715 9.295448 40 H 7.134815 11.680301 8.199585 9.014189 8.996259 41 H 4.954690 9.399880 5.924766 6.578884 6.597041 42 H 4.880713 6.212796 2.330436 3.293185 4.059507 43 H 3.899184 6.636991 3.885086 2.490561 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961772 6.874577 6.015459 0.000000 10 N 15.518758 14.279686 13.503656 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781471 14.308883 13 C 3.585227 2.425917 1.439071 4.668408 12.091642 14 C 4.258276 3.350298 2.454870 3.766078 11.340366 15 C 4.259972 3.190858 2.854705 4.638496 12.036745 16 C 4.138705 3.715838 3.435679 5.582428 12.903698 17 C 4.758301 4.280018 4.388511 6.623834 13.701883 18 C 5.457830 4.463515 4.867101 6.864465 13.683732 19 C 5.530366 4.019483 4.467484 6.156777 12.909559 20 C 4.938459 3.329321 3.468720 5.041666 12.103392 21 C 5.697680 4.545096 3.747187 2.370522 9.902163 22 C 6.694361 5.791321 4.835841 1.340661 8.877948 23 C 8.450486 7.932157 6.804230 2.298064 7.752217 24 C 8.842344 7.968568 6.989949 1.332645 6.837374 25 C 10.262442 9.269792 8.351271 2.430962 5.370098 26 C 11.269231 10.438364 9.436130 3.704618 4.818498 27 C 12.583724 11.653967 10.700475 4.843756 3.498981 28 C 12.974710 11.826410 10.995215 5.043823 2.586985 29 C 12.117565 10.814573 10.085955 4.204694 3.500366 30 C 10.749776 9.497692 8.737534 2.823694 4.818168 31 C 14.377153 13.174346 12.375905 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865740 16.320041 33 H 2.146638 3.226606 2.126069 6.599994 14.041986 34 H 3.986618 4.119349 3.586008 5.788202 13.128244 35 H 6.246953 5.343551 5.862460 7.799070 14.376480 36 H 6.182183 4.674794 4.144179 2.545855 9.701793 37 H 9.183064 8.835872 7.652647 3.329590 7.685616 38 H 11.127255 10.504568 9.411462 4.059603 5.615660 39 H 13.387683 12.560090 11.556556 5.802916 3.480617 40 H 12.604450 11.153051 10.533929 4.841950 3.481944 41 H 10.143184 8.746786 8.094939 2.463343 5.634117 42 H 4.202122 2.490420 2.046794 4.746051 11.935384 43 H 4.000006 3.233960 2.078026 4.609263 11.868560 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513405 0.000000 14 C 4.249276 3.197754 1.546400 0.000000 15 C 3.984046 3.592353 2.540080 1.555157 0.000000 16 C 4.081722 3.709262 3.552287 2.553961 1.394116 17 C 4.485629 4.663092 4.678777 3.815436 2.384124 18 C 4.847799 5.426174 5.058392 4.340417 2.785649 19 C 4.741970 5.335279 4.410791 3.855618 2.433616 20 C 4.282417 4.464680 3.141439 2.575060 1.390604 21 C 5.592756 4.603354 2.497442 1.472522 2.425418 22 C 6.770790 5.501937 3.562967 2.556026 3.608964 23 C 8.786019 7.184749 5.606673 4.706807 5.825930 24 C 8.968064 7.606336 5.666942 4.772798 5.748175 25 C 10.324671 9.031847 6.987474 6.140734 7.022880 26 C 11.442086 10.006122 8.098158 7.267250 8.223401 27 C 12.700818 11.326661 9.333762 8.525220 9.418235 28 C 12.948107 11.755963 9.596193 8.809801 9.573122 29 C 11.978232 10.945869 8.685512 7.912896 8.569991 30 C 10.639245 9.576092 7.346320 6.542738 7.242261 31 C 14.317995 13.163542 10.968464 10.203218 10.926075 32 H 1.077335 3.125969 4.441443 5.199539 4.728759 33 H 3.142880 1.075933 2.840743 3.308823 3.995760 34 H 4.282107 3.495288 3.790392 2.785244 2.174722 35 H 5.598797 6.358744 6.126811 5.422442 3.867315 36 H 5.844247 5.198172 2.903766 2.187073 2.666865 37 H 9.624070 7.911681 6.513325 5.650287 6.786146 38 H 11.426891 9.846740 8.134381 7.308614 8.355212 39 H 13.573565 12.114421 10.208660 9.407718 10.344270 40 H 12.357068 11.479123 9.141022 8.408392 8.944435 41 H 9.923945 9.025097 6.717562 5.936744 6.512911 42 H 3.739528 3.331359 1.083224 2.176254 2.843717 43 H 4.119797 2.786503 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550702 4.677725 4.974500 4.273516 2.991215 22 C 4.497211 5.667528 6.084633 5.491587 4.283302 23 C 6.433448 7.632067 8.226980 7.791539 6.642432 24 C 6.547996 7.637600 8.002291 7.396746 6.291636 25 C 7.853336 8.855836 9.102862 8.433917 7.407385 26 C 8.964083 10.004520 10.345985 9.747419 8.710723 27 C 10.189043 11.167673 11.419659 10.775175 9.795624 28 C 10.430980 11.308472 11.391167 10.650546 9.754433 29 C 9.500120 10.312215 10.280144 9.467317 8.615191 30 C 8.177337 9.045241 9.079718 8.286939 7.365947 31 C 11.789942 12.620303 12.642755 11.881129 11.038016 32 H 4.729232 4.848762 5.041814 5.011858 4.815542 33 H 4.036449 5.143748 6.065114 6.030920 5.070604 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948716 4.855136 4.842916 3.902199 2.688039 37 H 7.290114 8.496612 9.169828 8.804049 7.668151 38 H 8.999368 10.108089 10.586729 10.078864 8.998282 39 H 11.063577 12.066975 12.379551 11.778183 10.786656 40 H 9.919652 10.634325 10.463408 9.584557 8.825386 41 H 7.519205 8.317542 8.238560 7.371681 6.491839 42 H 4.060299 5.003692 5.087462 4.185638 2.943758 43 H 4.395974 5.619329 6.096596 5.470389 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792430 3.598290 2.551851 1.467538 0.000000 26 C 6.004180 4.716136 3.012332 2.499826 1.397100 27 C 7.200493 5.971301 4.393824 3.765317 2.413226 28 C 7.394433 6.315386 5.204326 4.250429 2.783114 29 C 6.455593 5.537948 4.960781 3.745437 2.413816 30 C 5.092611 4.157582 3.789333 2.470633 1.398124 31 C 8.773063 7.727935 6.606959 5.678413 4.211122 32 H 6.503656 7.732524 9.807535 9.938760 11.272442 33 H 4.631630 5.287276 6.662881 7.261675 8.710588 34 H 3.879965 4.602661 6.243943 6.587559 7.955475 35 H 6.012229 7.084229 9.178126 8.922912 9.965460 36 H 1.080704 2.083065 4.441432 3.854081 4.912416 37 H 4.818310 3.473108 1.077488 2.232654 2.933936 38 H 6.183196 4.826872 2.704196 2.736410 2.159553 39 H 8.131416 6.855859 5.044654 4.638417 3.393148 40 H 6.937093 6.179307 5.903194 4.610611 3.394477 41 H 4.466055 3.771742 4.062183 2.659465 2.142663 42 H 2.683857 3.863077 6.046909 5.865849 7.061311 43 H 2.811376 3.521795 5.224712 5.426340 6.748052 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423534 13.663363 13.857824 12.841815 11.519269 33 H 9.571733 10.922364 11.468959 10.768541 9.397755 34 H 8.950857 10.230304 10.611999 9.794536 8.452739 35 H 11.205042 12.235158 12.155566 11.027885 9.879930 36 H 6.234440 7.305033 7.293899 6.206736 4.909736 37 H 2.874395 4.204697 5.250115 5.291918 4.306345 38 H 1.080104 2.124025 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256102 9.406232 9.520418 8.510182 7.224788 43 H 7.745617 8.999758 9.366541 8.566507 7.241158 31 32 33 34 35 31 C 0.000000 32 H 15.211905 0.000000 33 H 12.888571 4.154640 0.000000 34 H 11.997308 5.009410 3.572254 0.000000 35 H 13.365389 5.625238 7.019788 4.248423 0.000000 36 H 8.610299 6.655278 5.400993 4.512645 5.829792 37 H 6.580145 10.663072 7.284525 6.992195 10.106254 38 H 4.566832 12.441867 9.307479 8.857446 11.472547 39 H 2.665477 14.556782 11.644469 11.036669 13.196276 40 H 2.667042 13.167241 11.389163 10.313654 11.154572 41 H 4.582822 10.756414 8.957260 7.908348 9.025038 42 H 10.843714 4.579111 3.826537 4.525508 6.120839 43 H 10.742676 5.144391 2.779159 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585168 2.201497 0.000000 39 H 8.301857 4.644657 2.446031 0.000000 40 H 6.531425 6.313596 4.946141 4.292323 0.000000 41 H 4.104432 4.788718 4.288762 4.944385 2.472119 42 H 2.671297 7.015214 8.421327 10.333210 8.852941 43 H 3.371087 6.043238 7.693379 9.814036 9.103049 41 42 43 41 H 0.000000 42 H 6.493636 0.000000 43 H 6.735263 1.779717 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): 0.3356622 0.0584122 0.0556087 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 2821.9891231852 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 = 2821.9539330617 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2287. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 2412 2018. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2287. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2959 850. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 2 cycles NFock= 2 Conv=0.63D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001219 -0.000000250 -0.000000513 2 9 -0.000001748 0.000002882 0.000000611 3 9 0.000001010 -0.000000014 0.000000371 4 8 -0.000001664 0.000000065 -0.000000598 5 1 -0.000001727 0.000000700 -0.000000364 6 7 -0.000002444 -0.000000449 -0.000001120 7 7 -0.000000845 -0.000000644 -0.000000626 8 7 -0.000001225 -0.000000793 -0.000000826 9 7 0.000000636 -0.000000413 0.000000065 10 7 0.000003620 -0.000000744 0.000001091 11 6 -0.000001598 -0.000000398 -0.000000794 12 6 -0.000002179 -0.000000651 -0.000001129 13 6 -0.000000642 -0.000000934 -0.000000646 14 6 -0.000000743 -0.000000028 -0.000000189 15 6 -0.000000478 0.000000669 0.000000153 16 6 -0.000001190 0.000001546 0.000000220 17 6 -0.000001063 0.000002051 0.000000592 18 6 -0.000000288 0.000001944 0.000000782 19 6 0.000000611 0.000002121 0.000000896 20 6 0.000000502 0.000000466 0.000000638 21 6 -0.000000001 -0.000000216 0.000000021 22 6 -0.000000084 -0.000000091 -0.000000192 23 6 -0.000000614 -0.000000367 -0.000000475 24 6 0.000000360 -0.000000303 -0.000000098 25 6 0.000001041 -0.000000482 0.000000181 26 6 0.000000764 -0.000000603 0.000000028 27 6 0.000001419 -0.000000624 0.000000254 28 6 0.000002369 -0.000000590 0.000000688 29 6 0.000002659 -0.000000520 0.000000856 30 6 0.000001989 -0.000000398 0.000000603 31 6 0.000003121 -0.000000758 0.000000720 32 1 -0.000001540 -0.000000281 -0.000000719 33 1 -0.000002632 -0.000000705 -0.000001338 34 1 -0.000001931 0.000001517 -0.000000068 35 1 -0.000000044 0.000002854 0.000001232 36 1 0.000000764 -0.000000274 0.000000190 37 1 -0.000001019 -0.000000412 -0.000000602 38 1 0.000000035 -0.000000653 -0.000000275 39 1 0.000001223 -0.000000790 0.000000106 40 1 0.000003404 -0.000000446 0.000001100 41 1 0.000002202 -0.000000300 0.000000709 42 1 0.000000080 -0.000001199 -0.000000510 43 1 -0.000000891 -0.000001484 -0.000001027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003620 RMS 0.000001163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000395 RMS 0.000000051 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 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 Trust test= 0.00D+00 RLast= 1.08D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00086 0.00330 0.00505 0.00612 0.01040 Eigenvalues --- 0.01169 0.01354 0.01514 0.01615 0.01839 Eigenvalues --- 0.01860 0.01881 0.01932 0.02074 0.02118 Eigenvalues --- 0.02124 0.02179 0.02183 0.02188 0.02223 Eigenvalues --- 0.02226 0.02236 0.02249 0.02254 0.02259 Eigenvalues --- 0.02310 0.02356 0.02478 0.02493 0.02500 Eigenvalues --- 0.02636 0.02763 0.03676 0.04658 0.05417 Eigenvalues --- 0.05549 0.06391 0.06454 0.07064 0.07382 Eigenvalues --- 0.07959 0.08362 0.09161 0.12007 0.12711 Eigenvalues --- 0.14696 0.15720 0.15897 0.15968 0.15989 Eigenvalues --- 0.16005 0.16007 0.16014 0.16059 0.16092 Eigenvalues --- 0.16121 0.16591 0.19825 0.21942 0.22125 Eigenvalues --- 0.22729 0.23003 0.23150 0.23640 0.23789 Eigenvalues --- 0.23917 0.24309 0.24636 0.24887 0.25040 Eigenvalues --- 0.25104 0.25631 0.25664 0.25861 0.26493 Eigenvalues --- 0.28408 0.28811 0.32947 0.33994 0.34707 Eigenvalues --- 0.34910 0.35398 0.35528 0.35792 0.35838 Eigenvalues --- 0.35876 0.35926 0.35951 0.36104 0.36247 Eigenvalues --- 0.36351 0.36488 0.36813 0.38211 0.40553 Eigenvalues --- 0.41235 0.41472 0.41981 0.42276 0.42967 Eigenvalues --- 0.43945 0.45418 0.45575 0.46225 0.46703 Eigenvalues --- 0.47047 0.47251 0.47471 0.49082 0.49896 Eigenvalues --- 0.50194 0.51869 0.52205 0.52537 0.53435 Eigenvalues --- 0.54197 0.54852 0.55919 0.56938 0.57681 Eigenvalues --- 0.60545 0.67845 1.28851 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-2.24442004D-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= 8.56274342D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005061 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 3.33857 -0.00000 0.00000 -0.00000 -0.00000 3.33857 R2 3.16845 -0.00000 0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 0.00000 0.00000 0.00000 0.00000 2.54961 R4 2.60348 -0.00000 0.00000 0.00000 0.00000 2.60348 R5 1.82366 -0.00000 0.00000 -0.00000 -0.00000 1.82366 R6 2.66043 0.00000 0.00000 -0.00000 -0.00000 2.66043 R7 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R8 2.49036 -0.00000 0.00000 -0.00000 -0.00000 2.49036 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48893 -0.00000 0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 -0.00000 0.00000 0.00000 0.00000 2.53972 R12 2.71945 0.00000 0.00000 -0.00000 -0.00000 2.71945 R13 2.53348 -0.00000 0.00000 -0.00000 -0.00000 2.53348 R14 2.51833 -0.00000 0.00000 -0.00000 -0.00000 2.51833 R15 2.19015 0.00000 0.00000 0.00000 0.00000 2.19015 R16 2.03587 0.00000 0.00000 -0.00000 -0.00000 2.03587 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92227 0.00000 0.00000 -0.00000 -0.00000 2.92227 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05588 -0.00000 0.00000 -0.00000 -0.00000 2.05588 R21 2.93882 -0.00000 0.00000 0.00000 0.00000 2.93882 R22 2.78266 -0.00000 0.00000 0.00000 0.00000 2.78266 R23 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R24 2.62786 0.00000 0.00000 0.00000 0.00000 2.62786 R25 2.61310 -0.00000 0.00000 -0.00000 -0.00000 2.61310 R26 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R27 2.63003 0.00000 0.00000 0.00000 0.00000 2.63003 R28 2.61775 0.00000 0.00000 0.00000 0.00000 2.61775 R29 2.05252 0.00000 0.00000 0.00000 0.00000 2.05252 R30 2.58171 0.00000 0.00000 0.00000 0.00000 2.58171 R31 2.60113 -0.00000 0.00000 -0.00000 -0.00000 2.60113 R32 2.04223 -0.00000 0.00000 -0.00000 -0.00000 2.04223 R33 2.65333 -0.00000 0.00000 0.00000 0.00000 2.65333 R34 2.03616 -0.00000 0.00000 -0.00000 -0.00000 2.03616 R35 2.77325 -0.00000 0.00000 0.00000 0.00000 2.77325 R36 2.64014 -0.00000 0.00000 -0.00000 -0.00000 2.64014 R37 2.64207 -0.00000 0.00000 0.00000 0.00000 2.64207 R38 2.61230 -0.00000 0.00000 -0.00000 -0.00000 2.61230 R39 2.04110 -0.00000 0.00000 -0.00000 -0.00000 2.04110 R40 2.64058 -0.00000 0.00000 -0.00000 -0.00000 2.64058 R41 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R42 2.64229 -0.00000 0.00000 -0.00000 -0.00000 2.64229 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R45 2.04086 -0.00000 0.00000 -0.00000 -0.00000 2.04086 R46 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 A1 1.55281 -0.00000 0.00000 0.00000 0.00000 1.55281 A2 1.90712 0.00000 0.00000 0.00000 0.00000 1.90712 A3 1.78887 -0.00000 0.00000 -0.00000 -0.00000 1.78887 A4 1.78510 0.00000 0.00000 -0.00000 -0.00000 1.78510 A5 1.91589 0.00000 0.00000 -0.00000 -0.00000 1.91589 A6 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A7 2.25339 0.00000 0.00000 -0.00000 -0.00000 2.25339 A8 1.95723 0.00000 0.00000 0.00000 0.00000 1.95723 A9 2.01034 -0.00000 0.00000 0.00000 0.00000 2.01034 A10 2.15090 -0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 0.00000 0.00000 -0.00000 -0.00000 2.12192 A12 1.92446 0.00000 0.00000 0.00000 0.00000 1.92446 A13 2.21970 -0.00000 0.00000 -0.00000 -0.00000 2.21970 A14 2.13902 -0.00000 0.00000 0.00000 0.00000 2.13902 A15 1.92989 -0.00000 0.00000 -0.00000 -0.00000 1.92989 A16 1.87877 -0.00000 0.00000 0.00000 0.00000 1.87877 A17 1.91740 0.00000 0.00000 -0.00000 -0.00000 1.91740 A18 1.92798 0.00000 0.00000 0.00000 0.00000 1.92798 A19 1.88826 0.00000 0.00000 -0.00000 -0.00000 1.88826 A20 1.92181 -0.00000 0.00000 0.00000 0.00000 1.92181 A21 1.83125 0.00000 0.00000 0.00000 0.00000 1.83126 A22 1.95281 -0.00000 0.00000 -0.00000 -0.00000 1.95281 A23 1.95658 0.00000 0.00000 0.00000 0.00000 1.95658 A24 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A25 1.94803 0.00000 0.00000 0.00000 0.00000 1.94803 A26 1.85764 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0.00000 0.00000 0.00000 2.09488 A64 2.09907 0.00000 0.00000 -0.00000 -0.00000 2.09907 A65 2.09150 -0.00000 0.00000 0.00000 0.00000 2.09150 A66 2.09262 -0.00000 0.00000 0.00000 0.00000 2.09262 A67 2.08761 0.00000 0.00000 0.00000 0.00000 2.08761 A68 2.09416 0.00000 0.00000 -0.00000 -0.00000 2.09416 A69 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A70 2.10431 -0.00000 0.00000 0.00000 0.00000 2.10431 A71 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09930 0.00000 0.00000 -0.00000 -0.00000 2.09930 A73 3.14200 0.00000 0.00000 -0.00000 -0.00000 3.14199 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D1 -0.00594 0.00000 0.00000 0.00000 0.00000 -0.00594 D2 3.08046 0.00000 0.00000 0.00000 0.00000 3.08046 D3 0.00231 -0.00000 0.00000 0.00000 0.00000 0.00231 D4 3.13792 -0.00000 0.00000 0.00001 0.00001 3.13793 D5 -2.84932 0.00000 0.00000 0.00000 0.00000 -2.84931 D6 -0.76889 0.00000 0.00000 0.00001 0.00001 -0.76888 D7 1.31659 -0.00000 0.00000 0.00000 0.00000 1.31659 D8 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D9 3.13666 0.00000 0.00000 0.00000 0.00000 3.13667 D10 -0.01124 0.00000 0.00000 -0.00000 -0.00000 -0.01124 D11 3.13337 -0.00000 0.00000 0.00000 0.00000 3.13337 D12 -0.01275 0.00000 0.00000 -0.00000 -0.00000 -0.01275 D13 -3.04142 0.00000 0.00000 0.00000 0.00000 -3.04142 D14 0.00595 -0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12773 -0.00000 0.00000 -0.00000 -0.00000 -3.12773 D16 0.01588 -0.00000 0.00000 0.00000 0.00000 0.01589 D17 -3.12856 -0.00000 0.00000 -0.00000 -0.00000 -3.12856 D18 3.03233 -0.00000 0.00000 -0.00000 -0.00000 3.03232 D19 -0.11212 -0.00000 0.00000 -0.00000 -0.00000 -0.11212 D20 1.76021 -0.00000 0.00000 -0.00001 -0.00001 1.76021 D21 -0.34728 -0.00000 0.00000 -0.00001 -0.00001 -0.34729 D22 -2.43999 -0.00000 0.00000 -0.00001 -0.00001 -2.44000 D23 -1.24429 -0.00000 0.00000 -0.00000 -0.00000 -1.24429 D24 2.93140 -0.00000 0.00000 -0.00000 -0.00000 2.93140 D25 0.83870 0.00000 0.00000 -0.00000 -0.00000 0.83869 D26 0.00804 -0.00000 0.00000 -0.00000 -0.00000 0.00803 D27 -3.08098 -0.00000 0.00000 -0.00001 -0.00001 -3.08098 D28 -0.00635 0.00000 0.00000 0.00000 0.00000 -0.00634 D29 -3.13879 0.00000 0.00000 0.00000 0.00000 -3.13879 D30 1.21141 -0.00000 0.00000 0.00000 0.00000 1.21142 D31 -0.89141 0.00000 0.00000 0.00000 0.00000 -0.89140 D32 -2.94889 0.00000 0.00000 0.00000 0.00000 -2.94889 D33 -2.99383 -0.00000 0.00000 0.00000 0.00000 -2.99383 D34 1.18653 0.00000 0.00000 0.00000 0.00000 1.18654 D35 -0.87095 -0.00000 0.00000 0.00000 0.00000 -0.87095 D36 -0.88908 -0.00000 0.00000 0.00000 0.00000 -0.88908 D37 -2.99190 0.00000 0.00000 0.00000 0.00000 -2.99190 D38 1.23380 0.00000 0.00000 0.00000 0.00000 1.23380 D39 -0.06905 0.00000 0.00000 0.00000 0.00000 -0.06905 D40 -3.12420 -0.00000 0.00000 0.00000 0.00000 -3.12419 D41 1.95869 0.00000 0.00000 0.00000 0.00000 1.95869 D42 -1.09646 -0.00000 0.00000 0.00000 0.00000 -1.09646 D43 -2.21183 0.00000 0.00000 0.00000 0.00000 -2.21182 D44 1.01621 -0.00000 0.00000 0.00000 0.00000 1.01622 D45 0.10711 -0.00000 0.00000 -0.00001 -0.00001 0.10710 D46 -3.02570 -0.00000 0.00000 -0.00000 -0.00000 -3.02571 D47 -1.94156 -0.00000 0.00000 -0.00001 -0.00001 -1.94157 D48 1.20882 -0.00000 0.00000 -0.00001 -0.00001 1.20881 D49 2.24751 -0.00000 0.00000 -0.00001 -0.00001 2.24750 D50 -0.88530 -0.00000 0.00000 -0.00001 -0.00001 -0.88530 D51 -3.08673 -0.00000 0.00000 -0.00000 -0.00000 -3.08673 D52 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D53 -0.02846 -0.00000 0.00000 0.00000 0.00000 -0.02846 D54 3.05321 0.00000 0.00000 -0.00000 -0.00000 3.05321 D55 0.03888 0.00000 0.00000 0.00000 0.00000 0.03888 D56 3.13427 0.00000 0.00000 0.00000 0.00000 3.13427 D57 -3.01772 -0.00000 0.00000 -0.00000 -0.00000 -3.01772 D58 0.07767 0.00000 0.00000 -0.00000 -0.00000 0.07767 D59 3.13592 0.00000 0.00000 0.00000 0.00000 3.13592 D60 -0.05089 0.00000 0.00000 -0.00000 -0.00000 -0.05089 D61 0.05206 -0.00000 0.00000 0.00000 0.00000 0.05206 D62 -3.13475 -0.00000 0.00000 0.00000 0.00000 -3.13475 D63 -3.10158 0.00000 0.00000 -0.00000 -0.00000 -3.10158 D64 0.08206 0.00000 0.00000 0.00000 0.00000 0.08206 D65 0.08592 -0.00000 0.00000 0.00000 0.00000 0.08592 D66 -3.01363 -0.00000 0.00000 0.00000 0.00000 -3.01363 D67 -0.03782 0.00000 0.00000 0.00000 0.00000 -0.03782 D68 3.05958 0.00000 0.00000 -0.00000 -0.00000 3.05958 D69 3.05048 0.00000 0.00000 -0.00000 -0.00000 3.05048 D70 -0.04363 -0.00000 0.00000 -0.00000 -0.00000 -0.04363 D71 0.08518 -0.00000 0.00000 0.00001 0.00001 0.08518 D72 -3.11610 0.00000 0.00000 0.00001 0.00001 -3.11609 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01683 -0.00000 0.00000 0.00000 0.00000 0.01684 D75 0.00174 0.00000 0.00000 -0.00000 -0.00000 0.00174 D76 3.13365 -0.00000 0.00000 0.00000 0.00000 3.13365 D77 -3.13333 0.00000 0.00000 -0.00001 -0.00001 -3.13333 D78 -0.00141 -0.00000 0.00000 -0.00001 -0.00001 -0.00142 D79 -3.08871 -0.00000 0.00000 -0.00008 -0.00008 -3.08878 D80 0.05394 -0.00000 0.00000 -0.00007 -0.00007 0.05386 D81 0.06312 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0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D106 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000313 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-1.241408D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233013 5.345030 7.761936 2 9 0 -0.190524 7.364932 1.404145 3 9 0 2.984916 10.101590 4.850504 4 8 0 2.750476 5.900374 5.089312 5 1 0 1.807538 5.708596 5.015883 6 7 0 4.881586 6.221720 1.538570 7 7 0 4.823712 8.230841 2.567267 8 7 0 4.701910 7.230238 3.467395 9 7 0 1.897500 7.717778 8.766772 10 7 0 -0.126147 9.166924 15.928859 11 6 0 4.932410 7.573733 1.431001 12 6 0 4.726908 6.044492 2.835247 13 6 0 4.432877 7.515275 4.852061 14 6 0 2.936224 7.293472 5.171725 15 6 0 2.054726 8.057724 4.143430 16 6 0 1.276307 7.346420 3.231471 17 6 0 0.556267 8.057426 2.289066 18 6 0 0.540305 9.448868 2.264312 19 6 0 1.343742 10.158552 3.141673 20 6 0 2.091763 9.443493 4.033645 21 6 0 2.580982 7.822246 6.499325 22 6 0 2.227468 7.106035 7.620358 23 6 0 1.797247 5.503446 9.373222 24 6 0 1.660110 6.849269 9.749259 25 6 0 1.279792 7.324117 11.084754 26 6 0 1.086396 6.437877 12.147330 27 6 0 0.724719 6.907746 13.396072 28 6 0 0.552437 8.280029 13.595314 29 6 0 0.745470 9.175300 12.538759 30 6 0 1.106578 8.695450 11.294979 31 6 0 0.178027 8.769367 14.883559 32 1 0 5.059781 8.087047 0.492419 33 1 0 4.633009 5.108161 3.356879 34 1 0 1.257852 6.267774 3.199773 35 1 0 -0.142578 9.934000 1.572911 36 1 0 2.587632 8.896363 6.618276 37 1 0 1.651110 4.629204 9.985860 38 1 0 1.219961 5.374650 12.011937 39 1 0 0.576626 6.220007 14.215242 40 1 0 0.611437 10.235045 12.697911 41 1 0 1.257448 9.376968 10.471311 42 1 0 4.710502 8.546205 5.035044 43 1 0 5.017485 6.852220 5.486233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097538 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802502 4.447510 4.551040 0.965040 0.000000 6 N 6.820104 5.201087 5.442394 4.153633 4.669558 7 N 6.482609 5.219695 3.477649 4.011246 4.631927 8 N 5.300240 5.311408 3.620182 2.864830 3.618093 9 N 2.598499 7.661111 4.711920 4.189777 4.256063 10 N 9.320469 14.636210 11.544794 11.680799 11.610005 11 C 7.234266 5.127258 4.677157 4.576484 5.108321 12 C 5.566061 5.288927 4.853436 3.001311 3.659334 13 C 4.244613 5.769451 2.964054 2.344071 3.191134 14 C 3.316644 4.896562 2.826850 1.407840 1.951935 15 C 4.525934 3.608987 2.354271 2.456200 2.518070 16 C 5.044399 2.343300 3.623751 2.777732 2.479677 17 C 6.334105 1.349196 4.078959 4.160385 3.810277 18 C 7.066161 2.369977 3.618087 5.045522 4.813176 19 C 6.731094 3.630054 2.369978 4.889200 4.850761 20 C 5.542338 4.055062 1.377705 3.755266 3.872342 21 C 2.802119 5.818182 2.842038 2.389656 2.695614 22 C 1.766696 6.674954 4.149599 2.851902 2.985375 23 C 1.676672 8.421553 6.558084 4.406595 4.362178 24 C 2.557422 8.563392 6.027479 4.878975 4.871111 25 C 3.983282 9.791715 7.034748 6.335241 6.302351 26 C 4.662695 10.858452 8.382770 7.271429 7.204820 27 C 6.038254 12.035489 9.398716 8.609340 8.534520 28 C 6.742912 12.248020 9.257794 9.101989 9.044014 29 C 6.300936 11.319592 8.061167 8.380898 8.351030 30 C 4.997656 10.063863 6.858327 7.001796 6.988540 31 C 8.164959 13.557391 10.503125 10.525012 10.459190 32 H 8.267718 5.377583 5.230330 5.589800 6.057709 33 H 5.022013 5.672095 5.466393 2.678219 3.331081 34 H 4.755600 2.554570 4.517278 2.435830 1.978153 35 H 8.062637 2.575053 4.533422 6.083171 5.788873 36 H 3.747757 6.103326 2.176103 3.367520 3.652132 37 H 2.407665 9.193566 7.622199 5.176935 5.088244 38 H 4.369172 10.884665 8.760432 7.109261 7.028623 39 H 6.719699 12.885014 10.419447 9.386713 9.295423 40 H 7.134816 11.680318 8.199574 9.014190 8.996274 41 H 4.954691 9.399916 5.924753 6.578886 6.597064 42 H 4.880719 6.212801 2.330435 3.293185 4.059506 43 H 3.899196 6.636993 3.885086 2.490559 3.439893 6 7 8 9 10 6 N 0.000000 7 N 2.257905 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961775 6.874577 6.015464 0.000000 10 N 15.518764 14.279688 13.503665 7.582260 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437459 12 C 1.317841 2.204837 1.343961 6.781477 14.308893 13 C 3.585227 2.425917 1.439071 4.668415 12.091653 14 C 4.258274 3.350295 2.454870 3.766078 11.340364 15 C 4.259970 3.190853 2.854705 4.638488 12.036729 16 C 4.138707 3.715838 3.435683 5.582413 12.903673 17 C 4.758303 4.280018 4.388514 6.623816 13.701848 18 C 5.457830 4.463513 4.867103 6.864448 13.683695 19 C 5.530364 4.019478 4.467484 6.156766 12.909532 20 C 4.938454 3.329314 3.468718 5.041658 12.103377 21 C 5.697680 4.545093 3.747187 2.370522 9.902162 22 C 6.694363 5.791321 4.835844 1.340661 8.877948 23 C 8.450493 7.932162 6.804239 2.298064 7.752219 24 C 8.842349 7.968571 6.989957 1.332645 6.837375 25 C 10.262447 9.269795 8.351279 2.430962 5.370098 26 C 11.269249 10.438383 9.436156 3.704620 4.818498 27 C 12.583740 11.653984 10.700499 4.843757 3.498981 28 C 12.974716 11.826413 10.995223 5.043822 2.586985 29 C 12.117560 10.814561 10.085947 4.204692 3.500366 30 C 10.749769 9.497679 8.737524 2.823691 4.818168 31 C 14.377159 13.174348 12.375914 6.440304 1.158976 32 H 2.146073 2.093179 3.116517 8.865737 16.320039 33 H 2.146637 3.226606 2.126069 6.600003 14.042001 34 H 3.986623 4.119351 3.586014 5.788189 13.128220 35 H 6.246953 5.343550 5.862462 7.799051 14.376436 36 H 6.182180 4.674789 4.144176 2.545855 9.701791 37 H 9.183071 8.835876 7.652656 3.329590 7.685622 38 H 11.127284 10.504601 9.411503 4.059607 5.615659 39 H 13.387707 12.560116 11.556589 5.802918 3.480617 40 H 12.604437 11.153028 10.533910 4.841947 3.481945 41 H 10.143167 8.746757 8.094913 2.463338 5.634117 42 H 4.202122 2.490421 2.046795 4.746057 11.935395 43 H 4.000005 3.233962 2.078026 4.609276 11.868582 11 12 13 14 15 11 C 0.000000 12 C 2.086316 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249273 3.197754 1.546399 0.000000 15 C 3.984042 3.592354 2.540081 1.555157 0.000000 16 C 4.081722 3.709267 3.552289 2.553961 1.394116 17 C 4.485629 4.663097 4.678780 3.815436 2.384124 18 C 4.847796 5.426177 5.058394 4.340417 2.785649 19 C 4.741965 5.335279 4.410793 3.855619 2.433617 20 C 4.282410 4.464679 3.141439 2.575060 1.390604 21 C 5.592753 4.603356 2.497443 1.472522 2.425415 22 C 6.770790 5.501942 3.562972 2.556026 3.608958 23 C 8.786023 7.184759 5.606683 4.706807 5.825921 24 C 8.968066 7.606345 5.666952 4.772798 5.748165 25 C 10.324673 9.031856 6.987485 6.140734 7.022868 26 C 11.442102 10.006147 8.098189 7.267253 8.223379 27 C 12.700832 11.326683 9.333790 8.525222 9.418213 28 C 12.948109 11.755973 9.596204 8.809801 9.573108 29 C 11.978221 10.945865 8.685504 7.912893 8.569987 30 C 10.639234 9.576087 7.346309 6.542735 7.242260 31 C 14.317996 13.163552 10.968475 10.203217 10.926060 32 H 1.077335 3.125968 4.441443 5.199535 4.728753 33 H 3.142880 1.075933 2.840743 3.308825 3.995764 34 H 4.282109 3.495295 3.790396 2.785244 2.174722 35 H 5.598795 6.358747 6.126813 5.422442 3.867315 36 H 5.844241 5.198171 2.903764 2.187072 2.666864 37 H 9.624073 7.911690 6.513334 5.650286 6.786136 38 H 11.426918 9.846777 8.134429 7.308621 8.355185 39 H 13.573587 12.114452 10.208699 9.407721 10.344244 40 H 12.357049 11.479111 9.141001 8.408386 8.944436 41 H 9.923922 9.025078 6.717531 5.936738 6.512921 42 H 3.739529 3.331358 1.083224 2.176254 2.843719 43 H 4.119797 2.786501 1.087926 2.150642 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428454 1.391754 0.000000 19 C 2.814374 2.400372 1.385253 0.000000 20 C 2.388759 2.706010 2.353209 1.366184 0.000000 21 C 3.550698 4.677720 4.974495 4.273513 2.991213 22 C 4.497201 5.667515 6.084621 5.491580 4.283297 23 C 6.433431 7.632045 8.226960 7.791526 6.642423 24 C 6.547978 7.637578 8.002269 7.396731 6.291626 25 C 7.853316 8.855810 9.102836 8.433899 7.407374 26 C 8.964042 10.004466 10.345933 9.747384 8.710704 27 C 10.189003 11.167619 11.419606 10.775139 9.795604 28 C 10.430957 11.308440 11.391135 10.650522 9.754419 29 C 9.500116 10.312209 10.280137 9.467309 8.615184 30 C 8.177337 9.045241 9.079717 8.286936 7.365944 31 C 11.789917 12.620269 12.642720 11.881103 11.038001 32 H 4.729230 4.848759 5.041808 5.011849 4.815533 33 H 4.036456 5.143755 6.065119 6.030924 5.070606 34 H 1.079269 2.127078 3.392539 3.892159 3.387616 35 H 3.385207 2.126686 1.086148 2.172690 3.359775 36 H 3.948714 4.855133 4.842914 3.902198 2.688039 37 H 7.290096 8.496589 9.169807 8.804036 7.668143 38 H 8.999313 10.108017 10.586661 10.078821 8.998259 39 H 11.063525 12.066905 12.379483 11.778138 10.786631 40 H 9.919662 10.634337 10.463418 9.584560 8.825385 41 H 7.519227 8.317571 8.238587 7.371697 6.491845 42 H 4.060303 5.003696 5.087466 4.185642 2.943760 43 H 4.395975 5.619330 6.096597 5.470391 4.169479 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774964 2.413693 0.000000 24 C 3.515218 2.218117 1.404084 0.000000 25 C 4.792430 3.598290 2.551852 1.467539 0.000000 26 C 6.004183 4.716138 3.012332 2.499827 1.397100 27 C 7.200496 5.971302 4.393825 3.765318 2.413226 28 C 7.394432 6.315386 5.204328 4.250430 2.783114 29 C 6.455589 5.537946 4.960784 3.745437 2.413816 30 C 5.092607 4.157580 3.789336 2.470634 1.398124 31 C 8.773061 7.727935 6.606961 5.678414 4.211122 32 H 6.503652 7.732522 9.807537 9.938760 11.272442 33 H 4.631634 5.287284 6.662895 7.261687 8.710601 34 H 3.879962 4.602652 6.243926 6.587542 7.955455 35 H 6.012224 7.084216 9.178103 8.922887 9.965429 36 H 1.080704 2.083065 4.441432 3.854082 4.912416 37 H 4.818309 3.473108 1.077488 2.232655 2.933939 38 H 6.183203 4.826876 2.704194 2.736411 2.159554 39 H 8.131420 6.855860 5.044654 4.638417 3.393148 40 H 6.937086 6.179304 5.903197 4.610612 3.394477 41 H 4.466047 3.771738 4.062186 2.659465 2.142663 42 H 2.683857 3.863081 6.046918 5.865859 7.061321 43 H 2.811379 3.521804 5.224730 5.426358 6.748072 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786203 2.424297 1.398241 0.000000 30 C 2.413202 2.785012 2.402330 1.381175 0.000000 31 C 3.707820 2.444815 1.428009 2.446397 3.707503 32 H 12.423546 13.663373 13.857823 12.841802 11.519256 33 H 9.571762 10.922391 11.468974 10.768542 9.397754 34 H 8.950816 10.230264 10.611977 9.794535 8.452742 35 H 11.204980 12.235095 12.155527 11.027877 9.879929 36 H 6.234444 7.305037 7.293898 6.206730 4.909729 37 H 2.874396 4.204699 5.250120 5.291924 4.306351 38 H 1.080104 2.124024 3.375485 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401890 3.864790 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387705 3.864593 3.385219 2.139423 1.079656 42 H 8.256136 9.406263 9.520429 8.510169 7.224771 43 H 7.745666 8.999804 9.366562 8.566501 7.241147 31 32 33 34 35 31 C 0.000000 32 H 15.211903 0.000000 33 H 12.888585 4.154639 0.000000 34 H 11.997285 5.009410 3.572264 0.000000 35 H 13.365347 5.625232 7.019793 4.248423 0.000000 36 H 8.610298 6.655271 5.400995 4.512644 5.829789 37 H 6.580150 10.663073 7.284539 6.992177 10.106230 38 H 4.566831 12.441890 9.307521 8.857389 11.472465 39 H 2.665477 14.556799 11.644504 11.036617 13.196194 40 H 2.667042 13.167220 11.389155 10.313666 11.154585 41 H 4.582822 10.756390 8.957246 7.908372 9.025070 42 H 10.843725 4.579112 3.826537 4.525512 6.120844 43 H 10.742697 5.144392 2.779156 4.438954 7.172008 36 37 38 39 40 36 H 0.000000 37 H 5.516007 0.000000 38 H 6.585178 2.201492 0.000000 39 H 8.301863 4.644657 2.446029 0.000000 40 H 6.531414 6.313603 4.946140 4.292323 0.000000 41 H 4.104419 4.788725 4.288762 4.944384 2.472119 42 H 2.671294 7.015222 8.421382 10.333255 8.852911 43 H 3.371087 6.043254 7.693453 9.814098 9.103024 41 42 43 41 H 0.000000 42 H 6.493593 0.000000 43 H 6.735223 1.779717 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): 0.3356616 0.0584123 0.0556088 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 2821.9896420426 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 = 2821.9544519147 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= 0.000075 -0.000041 0.000023 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 184. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3369 2667. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3033. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2570 1351. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.71D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001249 -0.000000281 -0.000000582 2 9 -0.000001705 0.000002905 0.000000632 3 9 0.000000990 -0.000000072 0.000000343 4 8 -0.000001549 -0.000000037 -0.000000584 5 1 -0.000001801 0.000000721 -0.000000341 6 7 -0.000002402 -0.000000382 -0.000001199 7 7 -0.000000831 -0.000000727 -0.000000628 8 7 -0.000001259 -0.000000880 -0.000000860 9 7 0.000000639 -0.000000185 0.000000053 10 7 0.000003669 -0.000000769 0.000001022 11 6 -0.000001598 -0.000000344 -0.000000884 12 6 -0.000002191 -0.000000583 -0.000000993 13 6 -0.000000710 -0.000001009 -0.000000624 14 6 -0.000000671 0.000000054 -0.000000253 15 6 -0.000000462 0.000000786 0.000000145 16 6 -0.000001264 0.000001487 0.000000124 17 6 -0.000001085 0.000002387 0.000000509 18 6 -0.000000003 0.000002342 0.000001103 19 6 0.000000527 0.000000875 0.000000867 20 6 0.000000318 0.000001108 0.000000371 21 6 0.000000084 -0.000000260 -0.000000318 22 6 -0.000000098 -0.000000251 0.000000013 23 6 -0.000000609 -0.000000366 -0.000000455 24 6 0.000000241 -0.000000498 0.000000158 25 6 0.000001059 -0.000000405 0.000000176 26 6 0.000000785 -0.000000633 -0.000000015 27 6 0.000001459 -0.000000682 0.000000279 28 6 0.000002423 -0.000000682 0.000000567 29 6 0.000002635 -0.000000426 0.000000779 30 6 0.000002003 -0.000000467 0.000000527 31 6 0.000002981 -0.000000636 0.000001040 32 1 -0.000001528 -0.000000287 -0.000000734 33 1 -0.000002660 -0.000000734 -0.000001302 34 1 -0.000001937 0.000001492 -0.000000041 35 1 -0.000000021 0.000002787 0.000001270 36 1 0.000000752 -0.000000098 0.000000221 37 1 -0.000001028 -0.000000458 -0.000000557 38 1 0.000000076 -0.000000670 -0.000000285 39 1 0.000001242 -0.000000791 0.000000135 40 1 0.000003376 -0.000000421 0.000001113 41 1 0.000002170 -0.000000288 0.000000696 42 1 0.000000091 -0.000001141 -0.000000495 43 1 -0.000000860 -0.000001484 -0.000000989 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003669 RMS 0.000001163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000354 RMS 0.000000058 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 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 36 DE= 4.46D-11 DEPred=-1.24D-11 R=-3.59D+00 Trust test=-3.59D+00 RLast= 1.56D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00088 0.00355 0.00509 0.00608 0.01020 Eigenvalues --- 0.01171 0.01354 0.01507 0.01617 0.01839 Eigenvalues --- 0.01859 0.01878 0.01948 0.02072 0.02118 Eigenvalues --- 0.02123 0.02165 0.02183 0.02188 0.02223 Eigenvalues --- 0.02226 0.02235 0.02248 0.02254 0.02259 Eigenvalues --- 0.02307 0.02358 0.02475 0.02493 0.02500 Eigenvalues --- 0.02638 0.02767 0.03669 0.04661 0.05413 Eigenvalues --- 0.05549 0.06401 0.06452 0.07070 0.07328 Eigenvalues --- 0.07956 0.08359 0.09148 0.11941 0.12693 Eigenvalues --- 0.14538 0.15714 0.15879 0.15969 0.15987 Eigenvalues --- 0.16005 0.16007 0.16014 0.16058 0.16083 Eigenvalues --- 0.16121 0.16576 0.19840 0.21885 0.22094 Eigenvalues --- 0.22715 0.23003 0.23136 0.23635 0.23787 Eigenvalues --- 0.23873 0.24284 0.24632 0.24887 0.25041 Eigenvalues --- 0.25110 0.25649 0.25652 0.25860 0.26513 Eigenvalues --- 0.28417 0.28817 0.32929 0.34000 0.34699 Eigenvalues --- 0.34913 0.35398 0.35530 0.35790 0.35838 Eigenvalues --- 0.35875 0.35927 0.35952 0.36104 0.36247 Eigenvalues --- 0.36355 0.36486 0.36811 0.38235 0.40603 Eigenvalues --- 0.41165 0.41545 0.41892 0.42256 0.42967 Eigenvalues --- 0.43870 0.45399 0.45561 0.46217 0.46710 Eigenvalues --- 0.47038 0.47251 0.47483 0.49018 0.49891 Eigenvalues --- 0.50203 0.51807 0.52206 0.52536 0.53467 Eigenvalues --- 0.54165 0.54858 0.55874 0.56869 0.57716 Eigenvalues --- 0.60516 0.67853 1.28839 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-3.65723242D-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: 0.40610 0.59390 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003047 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 3.33857 0.00000 0.00000 0.00000 0.00000 3.33857 R2 3.16845 0.00000 0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 -0.00000 -0.00000 0.00000 -0.00000 2.54961 R4 2.60348 -0.00000 -0.00000 0.00000 -0.00000 2.60348 R5 1.82366 0.00000 0.00000 -0.00000 0.00000 1.82366 R6 2.66043 0.00000 0.00000 0.00000 0.00000 2.66043 R7 2.56481 0.00000 -0.00000 0.00000 0.00000 2.56481 R8 2.49036 0.00000 0.00000 0.00000 0.00000 2.49036 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48893 -0.00000 0.00000 -0.00000 0.00000 2.48893 R11 2.53972 -0.00000 -0.00000 -0.00000 -0.00000 2.53972 R12 2.71945 0.00000 0.00000 0.00000 0.00000 2.71945 R13 2.53348 0.00000 0.00000 -0.00000 0.00000 2.53348 R14 2.51833 0.00000 0.00000 -0.00000 0.00000 2.51833 R15 2.19015 -0.00000 -0.00000 0.00000 -0.00000 2.19015 R16 2.03587 0.00000 0.00000 0.00000 0.00000 2.03587 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92227 -0.00000 0.00000 -0.00000 0.00000 2.92227 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05588 0.00000 0.00000 -0.00000 0.00000 2.05588 R21 2.93882 0.00000 -0.00000 -0.00000 -0.00000 2.93882 R22 2.78266 -0.00000 -0.00000 -0.00000 -0.00000 2.78266 R23 2.63450 0.00000 -0.00000 -0.00000 -0.00000 2.63450 R24 2.62786 -0.00000 -0.00000 0.00000 0.00000 2.62786 R25 2.61310 0.00000 0.00000 0.00000 0.00000 2.61310 R26 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R27 2.63003 -0.00000 -0.00000 -0.00000 -0.00000 2.63003 R28 2.61775 -0.00000 -0.00000 0.00000 -0.00000 2.61775 R29 2.05252 -0.00000 -0.00000 0.00000 -0.00000 2.05252 R30 2.58171 -0.00000 -0.00000 0.00000 -0.00000 2.58171 R31 2.60113 0.00000 0.00000 -0.00000 0.00000 2.60113 R32 2.04223 0.00000 0.00000 -0.00000 0.00000 2.04223 R33 2.65333 0.00000 -0.00000 0.00000 -0.00000 2.65333 R34 2.03616 0.00000 0.00000 0.00000 0.00000 2.03616 R35 2.77325 -0.00000 -0.00000 -0.00000 -0.00000 2.77325 R36 2.64014 0.00000 0.00000 -0.00000 -0.00000 2.64014 R37 2.64207 -0.00000 -0.00000 -0.00000 -0.00000 2.64207 R38 2.61230 0.00000 0.00000 0.00000 0.00000 2.61230 R39 2.04110 0.00000 0.00000 0.00000 0.00000 2.04110 R40 2.64058 0.00000 0.00000 -0.00000 0.00000 2.64058 R41 2.04052 0.00000 0.00000 -0.00000 0.00000 2.04052 R42 2.64229 0.00000 0.00000 -0.00000 0.00000 2.64229 R43 2.69855 0.00000 0.00000 -0.00000 0.00000 2.69855 R44 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R45 2.04086 0.00000 0.00000 -0.00000 0.00000 2.04086 R46 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 A1 1.55281 0.00000 -0.00000 0.00000 -0.00000 1.55281 A2 1.90712 -0.00000 -0.00000 -0.00000 -0.00000 1.90712 A3 1.78887 0.00000 0.00000 0.00000 0.00000 1.78887 A4 1.78510 0.00000 0.00000 0.00000 0.00000 1.78510 A5 1.91589 -0.00000 0.00000 0.00000 0.00000 1.91589 A6 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A7 2.25339 -0.00000 0.00000 0.00000 0.00000 2.25339 A8 1.95723 -0.00000 -0.00000 0.00000 -0.00000 1.95723 A9 2.01034 -0.00000 -0.00000 -0.00000 -0.00000 2.01034 A10 2.15090 0.00000 -0.00000 -0.00000 -0.00000 2.15090 A11 2.12192 0.00000 0.00000 0.00000 0.00000 2.12192 A12 1.92446 -0.00000 -0.00000 -0.00000 -0.00000 1.92446 A13 2.21970 0.00000 0.00000 0.00000 0.00000 2.21970 A14 2.13902 -0.00000 -0.00000 -0.00000 -0.00000 2.13902 A15 1.92989 0.00000 0.00000 -0.00000 0.00000 1.92989 A16 1.87877 -0.00000 -0.00000 -0.00000 -0.00000 1.87877 A17 1.91740 -0.00000 0.00000 -0.00000 0.00000 1.91740 A18 1.92798 0.00000 -0.00000 0.00000 -0.00000 1.92798 A19 1.88826 -0.00000 0.00000 0.00000 0.00000 1.88826 A20 1.92181 -0.00000 -0.00000 -0.00000 -0.00000 1.92181 A21 1.83126 -0.00000 -0.00000 -0.00000 -0.00000 1.83125 A22 1.95281 0.00000 0.00000 0.00000 0.00000 1.95281 A23 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3.13592 -0.00000 -0.00000 -0.00000 -0.00000 3.13592 D60 -0.05089 -0.00000 0.00000 -0.00000 0.00000 -0.05089 D61 0.05206 -0.00000 -0.00000 -0.00000 -0.00000 0.05206 D62 -3.13475 -0.00000 -0.00000 -0.00000 -0.00000 -3.13475 D63 -3.10158 0.00000 0.00000 0.00000 0.00000 -3.10158 D64 0.08206 0.00000 -0.00000 0.00000 0.00000 0.08206 D65 0.08592 0.00000 -0.00000 0.00000 0.00000 0.08592 D66 -3.01363 0.00000 -0.00000 -0.00000 -0.00000 -3.01363 D67 -0.03782 -0.00000 -0.00000 0.00000 -0.00000 -0.03782 D68 3.05958 0.00000 0.00000 0.00000 0.00000 3.05958 D69 3.05048 -0.00000 0.00000 0.00000 0.00000 3.05048 D70 -0.04363 -0.00000 0.00000 -0.00000 -0.00000 -0.04363 D71 0.08518 0.00000 -0.00000 -0.00000 -0.00000 0.08518 D72 -3.11609 -0.00000 -0.00000 -0.00000 -0.00001 -3.11610 D73 -3.06508 0.00000 -0.00000 -0.00000 -0.00000 -3.06508 D74 0.01684 0.00000 -0.00000 -0.00000 -0.00000 0.01683 D75 0.00174 -0.00000 0.00000 -0.00000 0.00000 0.00174 D76 3.13365 0.00000 -0.00000 0.00000 0.00000 3.13365 D77 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.686491D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232992 5.345030 7.761932 2 9 0 -0.190510 7.364953 1.404123 3 9 0 2.984920 10.101590 4.850507 4 8 0 2.750457 5.900375 5.089309 5 1 0 1.807518 5.708602 5.015878 6 7 0 4.881589 6.221708 1.538579 7 7 0 4.823723 8.230830 2.567275 8 7 0 4.701907 7.230227 3.467402 9 7 0 1.897491 7.717778 8.766771 10 7 0 -0.126125 9.166920 15.928869 11 6 0 4.932425 7.573721 1.431010 12 6 0 4.726900 6.044481 2.835254 13 6 0 4.432868 7.515267 4.852068 14 6 0 2.936213 7.293472 5.171724 15 6 0 2.054724 8.057730 4.143425 16 6 0 1.276308 7.346431 3.231459 17 6 0 0.556278 8.057442 2.289050 18 6 0 0.540323 9.448885 2.264298 19 6 0 1.343758 10.158562 3.141666 20 6 0 2.091770 9.443499 4.033642 21 6 0 2.580969 7.822246 6.499323 22 6 0 2.227453 7.106036 7.620356 23 6 0 1.797232 5.503446 9.373220 24 6 0 1.660101 6.849270 9.749258 25 6 0 1.279790 7.324117 11.084756 26 6 0 1.086448 6.437880 12.147343 27 6 0 0.724776 6.907748 13.396088 28 6 0 0.552446 8.280026 13.595320 29 6 0 0.745426 9.175294 12.538752 30 6 0 1.106529 8.695445 11.294970 31 6 0 0.178042 8.769363 14.883567 32 1 0 5.059807 8.087034 0.492429 33 1 0 4.632989 5.108152 3.356887 34 1 0 1.257848 6.267786 3.199760 35 1 0 -0.142552 9.934021 1.572893 36 1 0 2.587621 8.896363 6.618275 37 1 0 1.651091 4.629205 9.985858 38 1 0 1.220053 5.374656 12.011959 39 1 0 0.576726 6.220011 14.215268 40 1 0 0.611356 10.235036 12.697895 41 1 0 1.257357 9.376960 10.471293 42 1 0 4.710498 8.546195 5.035051 43 1 0 5.017469 6.852209 5.486243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097549 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802504 4.447515 4.551040 0.965040 0.000000 6 N 6.820100 5.201084 5.442399 4.153633 4.669561 7 N 6.482607 5.219694 3.477656 4.011248 4.631930 8 N 5.300236 5.311405 3.620186 2.864829 3.618094 9 N 2.598499 7.661124 4.711920 4.189777 4.256064 10 N 9.320468 14.636238 11.544796 11.680800 11.610009 11 C 7.234264 5.127257 4.677164 4.576486 5.108325 12 C 5.566055 5.288923 4.853439 3.001310 3.659334 13 C 4.244608 5.769449 2.964055 2.344071 3.191134 14 C 3.316644 4.896563 2.826850 1.407840 1.951935 15 C 4.525939 3.608988 2.354272 2.456200 2.518072 16 C 5.044407 2.343301 3.623751 2.777732 2.479681 17 C 6.334114 1.349196 4.078959 4.160386 3.810281 18 C 7.066169 2.369977 3.618087 5.045523 4.813178 19 C 6.731099 3.630053 2.369978 4.889200 4.850762 20 C 5.542341 4.055062 1.377705 3.755267 3.872343 21 C 2.802119 5.818186 2.842038 2.389656 2.695613 22 C 1.766696 6.674963 4.149598 2.851902 2.985376 23 C 1.676672 8.421569 6.558083 4.406595 4.362181 24 C 2.557422 8.563410 6.027479 4.878976 4.871113 25 C 3.983282 9.791736 7.034748 6.335241 6.302354 26 C 4.662694 10.858493 8.382767 7.271429 7.204831 27 C 6.038254 12.035531 9.398714 8.609341 8.534530 28 C 6.742911 12.248046 9.257795 9.101989 9.044017 29 C 6.300935 11.319597 8.061171 8.380897 8.351026 30 C 4.997655 10.063865 6.858330 7.001795 6.988534 31 C 8.164959 13.557419 10.503127 10.525012 10.459194 32 H 8.267717 5.377585 5.230338 5.589802 6.057715 33 H 5.022004 5.672088 5.466394 2.678215 3.331078 34 H 4.755608 2.554570 4.517278 2.435830 1.978158 35 H 8.062646 2.575053 4.533422 6.083172 5.788875 36 H 3.747757 6.103328 2.176102 3.367520 3.652130 37 H 2.407666 9.193584 7.622199 5.176936 5.088248 38 H 4.369170 10.884721 8.760426 7.109262 7.028641 39 H 6.719699 12.885068 10.419443 9.386714 9.295438 40 H 7.134815 11.680311 8.199581 9.014190 8.996266 41 H 4.954691 9.399897 5.924761 6.578885 6.597051 42 H 4.880715 6.212798 2.330436 3.293185 4.059507 43 H 3.899188 6.636992 3.885086 2.490560 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961773 6.874577 6.015460 0.000000 10 N 15.518760 14.279686 13.503659 7.582260 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781473 14.308886 13 C 3.585227 2.425917 1.439072 4.668410 12.091646 14 C 4.258275 3.350297 2.454870 3.766078 11.340365 15 C 4.259972 3.190857 2.854705 4.638494 12.036740 16 C 4.138707 3.715838 3.435680 5.582423 12.903690 17 C 4.758303 4.280019 4.388512 6.623828 13.701871 18 C 5.457831 4.463516 4.867102 6.864459 13.683719 19 C 5.530367 4.019483 4.467485 6.156773 12.909549 20 C 4.938458 3.329319 3.468719 5.041663 12.103387 21 C 5.697680 4.545095 3.747187 2.370522 9.902163 22 C 6.694362 5.791321 4.835842 1.340661 8.877948 23 C 8.450488 7.932159 6.804233 2.298064 7.752218 24 C 8.842346 7.968569 6.989952 1.332645 6.837374 25 C 10.262444 9.269793 8.351273 2.430962 5.370098 26 C 11.269237 10.438372 9.436140 3.704619 4.818498 27 C 12.583730 11.653973 10.700484 4.843757 3.498981 28 C 12.974712 11.826411 10.995217 5.043823 2.586985 29 C 12.117563 10.814568 10.085951 4.204693 3.500366 30 C 10.749773 9.497687 8.737529 2.823693 4.818168 31 C 14.377155 13.174346 12.375908 6.440304 1.158976 32 H 2.146073 2.093179 3.116517 8.865739 16.320040 33 H 2.146638 3.226606 2.126069 6.599997 14.041991 34 H 3.986621 4.119350 3.586010 5.788198 13.128235 35 H 6.246955 5.343552 5.862461 7.799063 14.376465 36 H 6.182182 4.674793 4.144178 2.545855 9.701792 37 H 9.183066 8.835873 7.652650 3.329590 7.685618 38 H 11.127266 10.504581 9.411477 4.059604 5.615660 39 H 13.387692 12.560100 11.556568 5.802917 3.480617 40 H 12.604445 11.153042 10.533921 4.841949 3.481944 41 H 10.143177 8.746775 8.094928 2.463341 5.634117 42 H 4.202122 2.490420 2.046794 4.746053 11.935388 43 H 4.000006 3.233961 2.078026 4.609267 11.868567 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249276 3.197754 1.546399 0.000000 15 C 3.984045 3.592354 2.540081 1.555157 0.000000 16 C 4.081723 3.709264 3.552288 2.553961 1.394116 17 C 4.485631 4.663094 4.678778 3.815436 2.384124 18 C 4.847800 5.426176 5.058393 4.340417 2.785649 19 C 4.741970 5.335280 4.410792 3.855619 2.433617 20 C 4.282416 4.464680 3.141439 2.575060 1.390604 21 C 5.592755 4.603355 2.497442 1.472522 2.425417 22 C 6.770790 5.501939 3.562969 2.556026 3.608962 23 C 8.786021 7.184752 5.606676 4.706807 5.825927 24 C 8.968065 7.606339 5.666945 4.772798 5.748172 25 C 10.324672 9.031850 6.987477 6.140734 7.022876 26 C 11.442092 10.006131 8.098169 7.267251 8.223393 27 C 12.700823 11.326669 9.333772 8.525221 9.418227 28 C 12.948108 11.755966 9.596196 8.809801 9.573117 29 C 11.978228 10.945867 8.685508 7.912895 8.569991 30 C 10.639241 9.576089 7.346315 6.542737 7.242262 31 C 14.317995 13.163545 10.968467 10.203217 10.926070 32 H 1.077335 3.125969 4.441443 5.199538 4.728758 33 H 3.142880 1.075933 2.840743 3.308823 3.995761 34 H 4.282109 3.495290 3.790394 2.785244 2.174722 35 H 5.598798 6.358746 6.126812 5.422442 3.867315 36 H 5.844245 5.198172 2.903765 2.187072 2.666865 37 H 9.624071 7.911683 6.513328 5.650286 6.786142 38 H 11.426901 9.846754 8.134399 7.308616 8.355202 39 H 13.573573 12.114432 10.208675 9.407719 10.344260 40 H 12.357060 11.479118 9.141013 8.408389 8.944437 41 H 9.923936 9.025089 6.717549 5.936742 6.512916 42 H 3.739528 3.331358 1.083224 2.176255 2.843718 43 H 4.119797 2.786502 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814373 2.400372 1.385252 0.000000 20 C 2.388759 2.706010 2.353209 1.366184 0.000000 21 C 3.550701 4.677723 4.974498 4.273515 2.991214 22 C 4.497208 5.667524 6.084629 5.491585 4.283300 23 C 6.433442 7.632059 8.226972 7.791534 6.642429 24 C 6.547990 7.637593 8.002283 7.396741 6.291632 25 C 7.853329 8.855827 9.102853 8.433911 7.407381 26 C 8.964067 10.004500 10.345965 9.747405 8.710716 27 C 10.189029 11.167653 11.419639 10.775161 9.795616 28 C 10.430972 11.308461 11.391156 10.650537 9.754428 29 C 9.500120 10.312215 10.280143 9.467315 8.615189 30 C 8.177339 9.045243 9.079719 8.286939 7.365946 31 C 11.789934 12.620291 12.642743 11.881119 11.038011 32 H 4.729233 4.848763 5.041814 5.011857 4.815540 33 H 4.036451 5.143751 6.065116 6.030922 5.070605 34 H 1.079269 2.127079 3.392539 3.892159 3.387616 35 H 3.385207 2.126686 1.086148 2.172690 3.359775 36 H 3.948715 4.855135 4.842915 3.902199 2.688039 37 H 7.290108 8.496604 9.169820 8.804045 7.668148 38 H 8.999347 10.108061 10.586703 10.078847 8.998273 39 H 11.063557 12.066949 12.379525 11.778166 10.786647 40 H 9.919658 10.634332 10.463414 9.584560 8.825387 41 H 7.519215 8.317556 8.238572 7.371689 6.491843 42 H 4.060300 5.003694 5.087463 4.185639 2.943758 43 H 4.395974 5.619329 6.096597 5.470390 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774964 2.413693 0.000000 24 C 3.515218 2.218117 1.404084 0.000000 25 C 4.792430 3.598290 2.551851 1.467538 0.000000 26 C 6.004181 4.716136 3.012332 2.499826 1.397100 27 C 7.200494 5.971301 4.393824 3.765318 2.413226 28 C 7.394432 6.315386 5.204327 4.250429 2.783114 29 C 6.455591 5.537947 4.960782 3.745437 2.413816 30 C 5.092610 4.157581 3.789334 2.470634 1.398124 31 C 8.773062 7.727935 6.606960 5.678413 4.211122 32 H 6.503655 7.732524 9.807536 9.938760 11.272442 33 H 4.631631 5.287279 6.662885 7.261679 8.710592 34 H 3.879964 4.602658 6.243937 6.587554 7.955468 35 H 6.012227 7.084224 9.178118 8.922903 9.965449 36 H 1.080704 2.083065 4.441432 3.854081 4.912416 37 H 4.818309 3.473108 1.077488 2.232654 2.933937 38 H 6.183198 4.826874 2.704195 2.736410 2.159553 39 H 8.131417 6.855859 5.044654 4.638417 3.393148 40 H 6.937090 6.179306 5.903195 4.610611 3.394477 41 H 4.466052 3.771740 4.062184 2.659465 2.142663 42 H 2.683857 3.863078 6.046912 5.865853 7.061314 43 H 2.811377 3.521798 5.224718 5.426346 6.748058 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785012 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423539 13.663368 13.857824 12.841810 11.519265 33 H 9.571743 10.922373 11.468964 10.768540 9.397753 34 H 8.950841 10.230289 10.611992 9.794537 8.452742 35 H 11.205018 12.235134 12.155552 11.027884 9.879931 36 H 6.234441 7.305035 7.293899 6.206733 4.909733 37 H 2.874395 4.204698 5.250117 5.291920 4.306347 38 H 1.080104 2.124024 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256115 9.406244 9.520422 8.510176 7.224780 43 H 7.745635 8.999775 9.366548 8.566503 7.241152 31 32 33 34 35 31 C 0.000000 32 H 15.211904 0.000000 33 H 12.888575 4.154640 0.000000 34 H 11.997300 5.009411 3.572257 0.000000 35 H 13.365374 5.625239 7.019790 4.248423 0.000000 36 H 8.610299 6.655276 5.400994 4.512644 5.829790 37 H 6.580147 10.663072 7.284529 6.992189 10.106245 38 H 4.566831 12.441876 9.307494 8.857424 11.472515 39 H 2.665477 14.556789 11.644482 11.036649 13.196244 40 H 2.667042 13.167233 11.389158 10.313661 11.154580 41 H 4.582822 10.756405 8.957254 7.908360 9.025052 42 H 10.843718 4.579111 3.826537 4.525510 6.120841 43 H 10.742683 5.144391 2.779158 4.438954 7.172008 36 37 38 39 40 36 H 0.000000 37 H 5.516007 0.000000 38 H 6.585172 2.201495 0.000000 39 H 8.301859 4.644657 2.446030 0.000000 40 H 6.531421 6.313599 4.946141 4.292323 0.000000 41 H 4.104427 4.788721 4.288762 4.944385 2.472119 42 H 2.671296 7.015217 8.421349 10.333227 8.852928 43 H 3.371087 6.043243 7.693407 9.814059 9.103037 41 42 43 41 H 0.000000 42 H 6.493618 0.000000 43 H 6.735245 1.779717 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): 0.3356619 0.0584123 0.0556087 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 2821.9892711205 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 = 2821.9540809969 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3116 487. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1278. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 1689 218. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.40D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001192 -0.000000281 -0.000000627 2 9 -0.000001724 0.000002909 0.000000651 3 9 0.000001034 -0.000000025 0.000000385 4 8 -0.000001592 0.000000065 -0.000000587 5 1 -0.000001796 0.000000700 -0.000000366 6 7 -0.000002448 -0.000000413 -0.000001123 7 7 -0.000000840 -0.000000644 -0.000000612 8 7 -0.000001241 -0.000000777 -0.000000817 9 7 0.000000611 -0.000000193 0.000000124 10 7 0.000003638 -0.000000768 0.000001033 11 6 -0.000001597 -0.000000439 -0.000000801 12 6 -0.000002167 -0.000000646 -0.000001143 13 6 -0.000000644 -0.000000965 -0.000000705 14 6 -0.000000657 -0.000000068 -0.000000357 15 6 -0.000000527 0.000000806 0.000000128 16 6 -0.000001238 0.000001454 0.000000197 17 6 -0.000001027 0.000002262 0.000000561 18 6 -0.000000042 0.000002379 0.000001037 19 6 0.000000523 0.000001039 0.000000842 20 6 0.000000296 0.000000945 0.000000405 21 6 0.000000061 -0.000000146 -0.000000155 22 6 -0.000000129 -0.000000284 -0.000000082 23 6 -0.000000639 -0.000000388 -0.000000375 24 6 0.000000333 -0.000000447 0.000000025 25 6 0.000001034 -0.000000449 0.000000193 26 6 0.000000766 -0.000000613 0.000000034 27 6 0.000001440 -0.000000709 0.000000237 28 6 0.000002390 -0.000000629 0.000000627 29 6 0.000002667 -0.000000465 0.000000782 30 6 0.000001994 -0.000000404 0.000000571 31 6 0.000003055 -0.000000669 0.000000940 32 1 -0.000001538 -0.000000281 -0.000000712 33 1 -0.000002635 -0.000000722 -0.000001327 34 1 -0.000001927 0.000001502 -0.000000065 35 1 -0.000000018 0.000002794 0.000001271 36 1 0.000000760 -0.000000147 0.000000210 37 1 -0.000001029 -0.000000445 -0.000000577 38 1 0.000000047 -0.000000659 -0.000000278 39 1 0.000001229 -0.000000789 0.000000125 40 1 0.000003389 -0.000000424 0.000001112 41 1 0.000002191 -0.000000296 0.000000705 42 1 0.000000074 -0.000001168 -0.000000492 43 1 -0.000000885 -0.000001501 -0.000000994 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003638 RMS 0.000001162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000271 RMS 0.000000033 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 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 37 DE= -6.59D-11 DEPred=-1.69D-11 R= 3.91D+00 Trust test= 3.91D+00 RLast= 9.28D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00086 0.00332 0.00503 0.00612 0.01027 Eigenvalues --- 0.01168 0.01354 0.01516 0.01616 0.01839 Eigenvalues --- 0.01859 0.01881 0.01941 0.02075 0.02118 Eigenvalues --- 0.02124 0.02172 0.02183 0.02187 0.02223 Eigenvalues --- 0.02226 0.02236 0.02251 0.02254 0.02259 Eigenvalues --- 0.02311 0.02356 0.02477 0.02495 0.02501 Eigenvalues --- 0.02643 0.02771 0.03677 0.04670 0.05423 Eigenvalues --- 0.05550 0.06396 0.06473 0.07081 0.07393 Eigenvalues --- 0.07961 0.08363 0.09150 0.11966 0.12705 Eigenvalues --- 0.14658 0.15732 0.15888 0.15969 0.15988 Eigenvalues --- 0.16005 0.16007 0.16014 0.16062 0.16083 Eigenvalues --- 0.16123 0.16580 0.19803 0.21928 0.22124 Eigenvalues --- 0.22730 0.23008 0.23119 0.23634 0.23786 Eigenvalues --- 0.23922 0.24317 0.24650 0.24894 0.25044 Eigenvalues --- 0.25111 0.25648 0.25685 0.25862 0.26535 Eigenvalues --- 0.28425 0.28862 0.32924 0.34029 0.34700 Eigenvalues --- 0.34912 0.35384 0.35530 0.35790 0.35839 Eigenvalues --- 0.35875 0.35928 0.35952 0.36112 0.36249 Eigenvalues --- 0.36360 0.36490 0.36818 0.38261 0.40624 Eigenvalues --- 0.41231 0.41554 0.42036 0.42294 0.42967 Eigenvalues --- 0.43875 0.45402 0.45681 0.46222 0.46709 Eigenvalues --- 0.47040 0.47249 0.47491 0.49013 0.49900 Eigenvalues --- 0.50152 0.51925 0.52205 0.52537 0.53476 Eigenvalues --- 0.54179 0.54878 0.55818 0.56854 0.57743 Eigenvalues --- 0.60531 0.67911 1.28847 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-7.33328697D-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= 8.62545678D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001109 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 3.33857 0.00000 0.00000 0.00000 0.00000 3.33857 R2 3.16845 0.00000 0.00000 0.00000 0.00000 3.16845 R3 2.54961 -0.00000 0.00000 -0.00000 -0.00000 2.54961 R4 2.60348 -0.00000 0.00000 -0.00000 -0.00000 2.60348 R5 1.82366 0.00000 0.00000 0.00000 0.00000 1.82366 R6 2.66043 0.00000 0.00000 0.00000 0.00000 2.66043 R7 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R8 2.49036 -0.00000 0.00000 -0.00000 -0.00000 2.49036 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48893 -0.00000 0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 0.00000 0.00000 0.00000 0.00000 2.53972 R12 2.71945 -0.00000 0.00000 -0.00000 -0.00000 2.71945 R13 2.53348 0.00000 0.00000 -0.00000 -0.00000 2.53348 R14 2.51833 0.00000 0.00000 0.00000 0.00000 2.51833 R15 2.19015 -0.00000 0.00000 -0.00000 -0.00000 2.19015 R16 2.03587 -0.00000 0.00000 -0.00000 -0.00000 2.03587 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92227 -0.00000 0.00000 -0.00000 -0.00000 2.92227 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05588 0.00000 0.00000 0.00000 0.00000 2.05588 R21 2.93882 0.00000 0.00000 0.00000 0.00000 2.93882 R22 2.78266 0.00000 0.00000 0.00000 0.00000 2.78266 R23 2.63450 0.00000 0.00000 0.00000 0.00000 2.63450 R24 2.62786 -0.00000 0.00000 -0.00000 -0.00000 2.62786 R25 2.61310 0.00000 0.00000 0.00000 0.00000 2.61310 R26 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R27 2.63003 -0.00000 0.00000 0.00000 0.00000 2.63003 R28 2.61775 -0.00000 0.00000 -0.00000 -0.00000 2.61775 R29 2.05252 -0.00000 0.00000 -0.00000 -0.00000 2.05252 R30 2.58171 -0.00000 0.00000 -0.00000 -0.00000 2.58171 R31 2.60113 0.00000 0.00000 0.00000 0.00000 2.60113 R32 2.04223 0.00000 0.00000 0.00000 0.00000 2.04223 R33 2.65333 0.00000 0.00000 -0.00000 -0.00000 2.65333 R34 2.03616 0.00000 0.00000 0.00000 0.00000 2.03616 R35 2.77325 0.00000 0.00000 0.00000 0.00000 2.77325 R36 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R37 2.64207 0.00000 0.00000 0.00000 0.00000 2.64207 R38 2.61230 0.00000 0.00000 -0.00000 -0.00000 2.61230 R39 2.04110 0.00000 0.00000 -0.00000 -0.00000 2.04110 R40 2.64058 0.00000 0.00000 0.00000 0.00000 2.64058 R41 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R42 2.64229 0.00000 0.00000 0.00000 0.00000 2.64229 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R45 2.04086 0.00000 0.00000 0.00000 0.00000 2.04086 R46 2.04025 0.00000 0.00000 -0.00000 -0.00000 2.04025 A1 1.55281 0.00000 0.00000 0.00000 0.00000 1.55281 A2 1.90712 -0.00000 0.00000 -0.00000 -0.00000 1.90712 A3 1.78887 0.00000 0.00000 0.00000 0.00000 1.78887 A4 1.78510 -0.00000 0.00000 0.00000 0.00000 1.78510 A5 1.91589 -0.00000 0.00000 -0.00000 -0.00000 1.91589 A6 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A7 2.25339 0.00000 0.00000 0.00000 0.00000 2.25339 A8 1.95723 -0.00000 0.00000 0.00000 0.00000 1.95723 A9 2.01034 0.00000 0.00000 0.00000 0.00000 2.01034 A10 2.15090 -0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 -0.00000 0.00000 -0.00000 -0.00000 2.12192 A12 1.92446 -0.00000 0.00000 0.00000 0.00000 1.92446 A13 2.21970 0.00000 0.00000 -0.00000 -0.00000 2.21970 A14 2.13902 0.00000 0.00000 0.00000 0.00000 2.13902 A15 1.92989 0.00000 0.00000 0.00000 0.00000 1.92989 A16 1.87877 0.00000 0.00000 0.00000 0.00000 1.87877 A17 1.91740 0.00000 0.00000 0.00000 0.00000 1.91740 A18 1.92798 -0.00000 0.00000 -0.00000 -0.00000 1.92798 A19 1.88826 -0.00000 0.00000 -0.00000 -0.00000 1.88826 A20 1.92181 0.00000 0.00000 -0.00000 -0.00000 1.92181 A21 1.83125 0.00000 0.00000 0.00000 0.00000 1.83125 A22 1.95281 -0.00000 0.00000 -0.00000 -0.00000 1.95281 A23 1.95658 -0.00000 0.00000 0.00000 0.00000 1.95658 A24 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A25 1.94803 -0.00000 0.00000 0.00000 0.00000 1.94803 A26 1.85764 0.00000 0.00000 -0.00000 -0.00000 1.85764 A27 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A28 2.12566 0.00000 0.00000 -0.00000 -0.00000 2.12566 A29 2.06198 -0.00000 0.00000 0.00000 0.00000 2.06198 A30 2.06487 -0.00000 0.00000 0.00000 0.00000 2.06487 A31 2.13967 0.00000 0.00000 -0.00000 -0.00000 2.13967 A32 2.07712 0.00000 0.00000 -0.00000 -0.00000 2.07712 A33 2.06157 0.00000 0.00000 0.00000 0.00000 2.06157 A34 2.08879 0.00000 0.00000 0.00000 0.00000 2.08879 A35 2.13195 -0.00000 0.00000 -0.00000 -0.00000 2.13195 A36 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A37 2.05453 0.00000 0.00000 0.00000 0.00000 2.05453 A38 2.14004 0.00000 0.00000 0.00000 0.00000 2.14004 A39 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 A40 2.03362 0.00000 0.00000 0.00000 0.00000 2.03362 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.16342 -0.00000 0.00000 -0.00000 -0.00000 2.16342 A43 2.22609 0.00000 0.00000 0.00000 0.00000 2.22609 A44 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 A45 2.01429 -0.00000 0.00000 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0.00314 D9 3.13666 -0.00000 0.00000 -0.00000 -0.00000 3.13666 D10 -0.01124 0.00000 0.00000 0.00000 0.00000 -0.01124 D11 3.13337 0.00000 0.00000 0.00000 0.00000 3.13337 D12 -0.01275 0.00000 0.00000 0.00000 0.00000 -0.01275 D13 -3.04142 0.00000 0.00000 0.00000 0.00000 -3.04142 D14 0.00595 -0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12773 -0.00000 0.00000 -0.00000 -0.00000 -3.12773 D16 0.01589 -0.00000 0.00000 -0.00000 -0.00000 0.01588 D17 -3.12856 -0.00000 0.00000 -0.00000 -0.00000 -3.12856 D18 3.03232 -0.00000 0.00000 -0.00000 -0.00000 3.03232 D19 -0.11212 -0.00000 0.00000 -0.00000 -0.00000 -0.11212 D20 1.76021 -0.00000 0.00000 -0.00000 -0.00000 1.76021 D21 -0.34729 0.00000 0.00000 -0.00000 -0.00000 -0.34729 D22 -2.43999 -0.00000 0.00000 -0.00000 -0.00000 -2.43999 D23 -1.24429 -0.00000 0.00000 -0.00000 -0.00000 -1.24429 D24 2.93140 0.00000 0.00000 -0.00000 -0.00000 2.93140 D25 0.83869 -0.00000 0.00000 -0.00000 -0.00000 0.83869 D26 0.00804 -0.00000 0.00000 -0.00000 -0.00000 0.00803 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0.00000 -0.00000 -0.00000 0.10710 D46 -3.02571 -0.00000 0.00000 -0.00000 -0.00000 -3.02571 D47 -1.94156 -0.00000 0.00000 -0.00000 -0.00000 -1.94156 D48 1.20882 -0.00000 0.00000 -0.00000 -0.00000 1.20882 D49 2.24751 -0.00000 0.00000 -0.00000 -0.00000 2.24751 D50 -0.88530 -0.00000 0.00000 -0.00000 -0.00000 -0.88530 D51 -3.08673 0.00000 0.00000 0.00000 0.00000 -3.08673 D52 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D53 -0.02846 0.00000 0.00000 0.00000 0.00000 -0.02846 D54 3.05321 -0.00000 0.00000 -0.00000 -0.00000 3.05321 D55 0.03888 0.00000 0.00000 0.00000 0.00000 0.03888 D56 3.13427 -0.00000 0.00000 0.00000 0.00000 3.13427 D57 -3.01772 0.00000 0.00000 0.00000 0.00000 -3.01772 D58 0.07767 -0.00000 0.00000 0.00000 0.00000 0.07767 D59 3.13592 0.00000 0.00000 0.00000 0.00000 3.13592 D60 -0.05089 -0.00000 0.00000 -0.00000 -0.00000 -0.05089 D61 0.05206 0.00000 0.00000 0.00000 0.00000 0.05206 D62 -3.13475 -0.00000 0.00000 -0.00000 -0.00000 -3.13475 D63 -3.10158 -0.00000 0.00000 0.00000 0.00000 -3.10158 D64 0.08206 0.00000 0.00000 0.00000 0.00000 0.08206 D65 0.08592 0.00000 0.00000 0.00000 0.00000 0.08592 D66 -3.01363 0.00000 0.00000 0.00000 0.00000 -3.01363 D67 -0.03782 -0.00000 0.00000 -0.00000 -0.00000 -0.03782 D68 3.05958 -0.00000 0.00000 -0.00000 -0.00000 3.05958 D69 3.05048 -0.00000 0.00000 -0.00000 -0.00000 3.05048 D70 -0.04363 -0.00000 0.00000 -0.00000 -0.00000 -0.04363 D71 0.08518 -0.00000 0.00000 0.00000 0.00000 0.08518 D72 -3.11610 -0.00000 0.00000 0.00000 0.00000 -3.11610 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01683 -0.00000 0.00000 0.00000 0.00000 0.01683 D75 0.00174 0.00000 0.00000 -0.00000 -0.00000 0.00174 D76 3.13365 0.00000 0.00000 0.00000 0.00000 3.13365 D77 -3.13333 0.00000 0.00000 -0.00000 -0.00000 -3.13333 D78 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D79 -3.08874 -0.00000 0.00000 -0.00002 -0.00002 -3.08876 D80 0.05391 -0.00000 0.00000 -0.00002 -0.00002 0.05389 D81 0.06309 -0.00000 0.00000 -0.00002 -0.00002 0.06307 D82 -3.07745 -0.00000 0.00000 -0.00002 -0.00002 -3.07747 D83 -3.13849 0.00000 0.00000 0.00000 0.00000 -3.13849 D84 0.00762 -0.00000 0.00000 -0.00000 -0.00000 0.00762 D85 0.00205 0.00000 0.00000 -0.00000 -0.00000 0.00205 D86 -3.13503 0.00000 0.00000 -0.00000 -0.00000 -3.13503 D87 3.13865 0.00000 0.00000 -0.00000 -0.00000 3.13865 D88 -0.00152 -0.00000 0.00000 -0.00000 -0.00000 -0.00152 D89 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D90 3.14110 -0.00000 0.00000 0.00000 0.00000 3.14110 D91 -0.00063 -0.00000 0.00000 -0.00000 -0.00000 -0.00063 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13655 -0.00000 0.00000 0.00000 0.00000 3.13655 D94 -0.00380 -0.00000 0.00000 0.00000 0.00000 -0.00379 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D97 3.13939 0.00000 0.00000 0.00000 0.00000 3.13939 D98 -0.00193 -0.00000 0.00000 0.00000 0.00000 -0.00193 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D106 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.037876D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232998 5.345029 7.761934 2 9 0 -0.190512 7.364944 1.404127 3 9 0 2.984916 10.101591 4.850505 4 8 0 2.750462 5.900375 5.089310 5 1 0 1.807524 5.708600 5.015880 6 7 0 4.881589 6.221713 1.538577 7 7 0 4.823720 8.230834 2.567273 8 7 0 4.701908 7.230231 3.467401 9 7 0 1.897493 7.717778 8.766772 10 7 0 -0.126130 9.166922 15.928866 11 6 0 4.932420 7.573725 1.431007 12 6 0 4.726903 6.044485 2.835252 13 6 0 4.432870 7.515271 4.852066 14 6 0 2.936216 7.293472 5.171724 15 6 0 2.054724 8.057728 4.143426 16 6 0 1.276308 7.346427 3.231461 17 6 0 0.556275 8.057436 2.289053 18 6 0 0.540317 9.448878 2.264300 19 6 0 1.343751 10.158557 3.141667 20 6 0 2.091766 9.443497 4.033642 21 6 0 2.580972 7.822246 6.499324 22 6 0 2.227457 7.106035 7.620356 23 6 0 1.797237 5.503446 9.373221 24 6 0 1.660104 6.849269 9.749259 25 6 0 1.279791 7.324117 11.084756 26 6 0 1.086429 6.437879 12.147339 27 6 0 0.724756 6.907747 13.396083 28 6 0 0.552445 8.280027 13.595319 29 6 0 0.745444 9.175296 12.538756 30 6 0 1.106548 8.695447 11.294974 31 6 0 0.178039 8.769365 14.883565 32 1 0 5.059800 8.087039 0.492426 33 1 0 4.632996 5.108156 3.356885 34 1 0 1.257850 6.267782 3.199763 35 1 0 -0.142561 9.934013 1.572897 36 1 0 2.587622 8.896363 6.618275 37 1 0 1.651098 4.629204 9.985859 38 1 0 1.220018 5.374653 12.011952 39 1 0 0.576690 6.220010 14.215259 40 1 0 0.611388 10.235039 12.697902 41 1 0 1.257392 9.376963 10.471300 42 1 0 4.710498 8.546199 5.035049 43 1 0 5.017474 6.852214 5.486240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097547 0.000000 3 F 5.627315 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802503 4.447514 4.551040 0.965040 0.000000 6 N 6.820101 5.201083 5.442397 4.153633 4.669561 7 N 6.482608 5.219693 3.477654 4.011247 4.631930 8 N 5.300237 5.311405 3.620185 2.864829 3.618095 9 N 2.598499 7.661122 4.711921 4.189777 4.256063 10 N 9.320469 14.636233 11.544795 11.680800 11.610008 11 C 7.234265 5.127256 4.677162 4.576485 5.108325 12 C 5.566057 5.288923 4.853439 3.001310 3.659335 13 C 4.244610 5.769449 2.964055 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407841 1.951935 15 C 4.525938 3.608988 2.354272 2.456200 2.518072 16 C 5.044406 2.343300 3.623751 2.777732 2.479681 17 C 6.334112 1.349196 4.078959 4.160386 3.810281 18 C 7.066167 2.369977 3.618087 5.045522 4.813178 19 C 6.731098 3.630053 2.369978 4.889199 4.850761 20 C 5.542341 4.055062 1.377704 3.755267 3.872343 21 C 2.802120 5.818185 2.842039 2.389656 2.695613 22 C 1.766696 6.674962 4.149599 2.851902 2.985375 23 C 1.676672 8.421567 6.558085 4.406595 4.362180 24 C 2.557422 8.563407 6.027480 4.878976 4.871112 25 C 3.983282 9.791733 7.034749 6.335241 6.302353 26 C 4.662695 10.858482 8.382769 7.271430 7.204827 27 C 6.038254 12.035520 9.398716 8.609341 8.534526 28 C 6.742911 12.248041 9.257795 9.101989 9.044016 29 C 6.300936 11.319600 8.061169 8.380898 8.351027 30 C 4.997655 10.063868 6.858329 7.001796 6.988536 31 C 8.164959 13.557414 10.503127 10.525013 10.459192 32 H 8.267718 5.377582 5.230335 5.589801 6.057714 33 H 5.022007 5.672089 5.466394 2.678216 3.331080 34 H 4.755606 2.554570 4.517278 2.435830 1.978157 35 H 8.062644 2.575053 4.533422 6.083172 5.788875 36 H 3.747757 6.103328 2.176103 3.367521 3.652130 37 H 2.407666 9.193581 7.622200 5.176936 5.088247 38 H 4.369171 10.884705 8.760429 7.109262 7.028635 39 H 6.719699 12.885053 10.419446 9.386714 9.295433 40 H 7.134816 11.680318 8.199578 9.014190 8.996269 41 H 4.954691 9.399908 5.924758 6.578886 6.597055 42 H 4.880716 6.212798 2.330436 3.293185 4.059507 43 H 3.899191 6.636992 3.885086 2.490560 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961774 6.874577 6.015462 0.000000 10 N 15.518761 14.279687 13.503661 7.582260 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781474 14.308888 13 C 3.585227 2.425917 1.439071 4.668412 12.091648 14 C 4.258275 3.350296 2.454870 3.766078 11.340365 15 C 4.259971 3.190856 2.854705 4.638493 12.036737 16 C 4.138706 3.715838 3.435680 5.582421 12.903686 17 C 4.758302 4.280018 4.388512 6.623826 13.701867 18 C 5.457830 4.463514 4.867102 6.864457 13.683714 19 C 5.530365 4.019481 4.467484 6.156772 12.909545 20 C 4.938457 3.329318 3.468719 5.041663 12.103384 21 C 5.697680 4.545095 3.747187 2.370522 9.902163 22 C 6.694363 5.791322 4.835843 1.340661 8.877948 23 C 8.450490 7.932160 6.804235 2.298064 7.752218 24 C 8.842347 7.968570 6.989954 1.332645 6.837375 25 C 10.262445 9.269794 8.351275 2.430962 5.370098 26 C 11.269242 10.438376 9.436146 3.704619 4.818498 27 C 12.583734 11.653977 10.700489 4.843757 3.498981 28 C 12.974713 11.826411 10.995219 5.043823 2.586985 29 C 12.117561 10.814565 10.085949 4.204693 3.500366 30 C 10.749771 9.497683 8.737527 2.823692 4.818168 31 C 14.377156 13.174347 12.375909 6.440304 1.158976 32 H 2.146073 2.093179 3.116517 8.865739 16.320039 33 H 2.146638 3.226606 2.126069 6.599999 14.041994 34 H 3.986620 4.119350 3.586010 5.788196 13.128233 35 H 6.246954 5.343552 5.862462 7.799061 14.376458 36 H 6.182182 4.674792 4.144178 2.545855 9.701792 37 H 9.183068 8.835875 7.652652 3.329590 7.685620 38 H 11.127273 10.504589 9.411487 4.059605 5.615660 39 H 13.387698 12.560106 11.556576 5.802917 3.480617 40 H 12.604441 11.153036 10.533915 4.841948 3.481945 41 H 10.143173 8.746768 8.094921 2.463340 5.634117 42 H 4.202122 2.490420 2.046795 4.746054 11.935389 43 H 4.000006 3.233961 2.078026 4.609270 11.868571 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513405 0.000000 14 C 4.249275 3.197754 1.546399 0.000000 15 C 3.984044 3.592354 2.540081 1.555157 0.000000 16 C 4.081722 3.709264 3.552288 2.553961 1.394116 17 C 4.485629 4.663094 4.678779 3.815436 2.384124 18 C 4.847798 5.426176 5.058393 4.340417 2.785649 19 C 4.741968 5.335279 4.410792 3.855618 2.433616 20 C 4.282414 4.464680 3.141439 2.575060 1.390604 21 C 5.592755 4.603355 2.497443 1.472522 2.425416 22 C 6.770791 5.501940 3.562970 2.556026 3.608962 23 C 8.786022 7.184755 5.606678 4.706808 5.825926 24 C 8.968066 7.606341 5.666947 4.772798 5.748171 25 C 10.324673 9.031852 6.987480 6.140735 7.022875 26 C 11.442096 10.006137 8.098176 7.267252 8.223390 27 C 12.700827 11.326674 9.333778 8.525222 9.418223 28 C 12.948109 11.755968 9.596198 8.809801 9.573115 29 C 11.978225 10.945866 8.685505 7.912894 8.569991 30 C 10.639238 9.576088 7.346312 6.542736 7.242262 31 C 14.317996 13.163547 10.968469 10.203217 10.926068 32 H 1.077335 3.125969 4.441443 5.199537 4.728756 33 H 3.142880 1.075933 2.840743 3.308824 3.995762 34 H 4.282108 3.495291 3.790394 2.785244 2.174722 35 H 5.598797 6.358746 6.126813 5.422442 3.867315 36 H 5.844245 5.198172 2.903765 2.187073 2.666865 37 H 9.624072 7.911686 6.513330 5.650287 6.786141 38 H 11.426908 9.846762 8.134410 7.308619 8.355197 39 H 13.573578 12.114439 10.208683 9.407721 10.344256 40 H 12.357056 11.479114 9.141007 8.408388 8.944438 41 H 9.923930 9.025084 6.717541 5.936740 6.512919 42 H 3.739528 3.331358 1.083224 2.176254 2.843718 43 H 4.119797 2.786502 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550701 4.677723 4.974498 4.273514 2.991214 22 C 4.497207 5.667522 6.084628 5.491583 4.283300 23 C 6.433440 7.632057 8.226970 7.791532 6.642428 24 C 6.547988 7.637590 8.002281 7.396739 6.291632 25 C 7.853327 8.855824 9.102849 8.433908 7.407380 26 C 8.964061 10.004491 10.345956 9.747399 8.710713 27 C 10.189022 11.167645 11.419630 10.775155 9.795613 28 C 10.430969 11.308457 11.391152 10.650534 9.754426 29 C 9.500121 10.312216 10.280144 9.467315 8.615188 30 C 8.177341 9.045246 9.079721 8.286940 7.365947 31 C 11.789931 12.620287 12.642738 11.881115 11.038008 32 H 4.729231 4.848760 5.041812 5.011854 4.815538 33 H 4.036452 5.143751 6.065117 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948715 4.855135 4.842915 3.902198 2.688039 37 H 7.290106 8.496601 9.169818 8.804043 7.668147 38 H 8.999337 10.108048 10.586690 10.078839 8.998270 39 H 11.063548 12.066937 12.379513 11.778157 10.786642 40 H 9.919662 10.634337 10.463419 9.584562 8.825387 41 H 7.519222 8.317565 8.238581 7.371694 6.491845 42 H 4.060301 5.003694 5.087464 4.185640 2.943758 43 H 4.395974 5.619329 6.096597 5.470390 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515219 2.218117 1.404084 0.000000 25 C 4.792431 3.598290 2.551851 1.467539 0.000000 26 C 6.004183 4.716137 3.012332 2.499826 1.397100 27 C 7.200495 5.971302 4.393825 3.765318 2.413226 28 C 7.394432 6.315386 5.204328 4.250430 2.783114 29 C 6.455590 5.537947 4.960783 3.745437 2.413816 30 C 5.092609 4.157581 3.789335 2.470634 1.398124 31 C 8.773062 7.727935 6.606960 5.678414 4.211122 32 H 6.503654 7.732524 9.807537 9.938760 11.272442 33 H 4.631632 5.287281 6.662888 7.261681 8.710595 34 H 3.879963 4.602657 6.243936 6.587552 7.955466 35 H 6.012227 7.084222 9.178115 8.922900 9.965445 36 H 1.080704 2.083065 4.441433 3.854082 4.912416 37 H 4.818310 3.473108 1.077488 2.232655 2.933938 38 H 6.183201 4.826875 2.704195 2.736411 2.159554 39 H 8.131419 6.855860 5.044654 4.638417 3.393148 40 H 6.937089 6.179305 5.903196 4.610612 3.394477 41 H 4.466050 3.771739 4.062185 2.659465 2.142663 42 H 2.683857 3.863079 6.046914 5.865855 7.061316 43 H 2.811377 3.521799 5.224721 5.426350 6.748062 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785012 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423542 13.663370 13.857824 12.841807 11.519261 33 H 9.571750 10.922379 11.468967 10.768540 9.397753 34 H 8.950835 10.230283 10.611989 9.794539 8.452745 35 H 11.205007 12.235123 12.155547 11.027885 9.879934 36 H 6.234443 7.305035 7.293898 6.206732 4.909731 37 H 2.874396 4.204699 5.250119 5.291922 4.306349 38 H 1.080104 2.124024 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256122 9.406250 9.520423 8.510172 7.224776 43 H 7.745645 8.999784 9.366551 8.566500 7.241148 31 32 33 34 35 31 C 0.000000 32 H 15.211904 0.000000 33 H 12.888579 4.154640 0.000000 34 H 11.997297 5.009410 3.572258 0.000000 35 H 13.365368 5.625236 7.019791 4.248423 0.000000 36 H 8.610298 6.655275 5.400994 4.512644 5.829790 37 H 6.580149 10.663073 7.284532 6.992187 10.106242 38 H 4.566831 12.441882 9.307504 8.857414 11.472499 39 H 2.665477 14.556793 11.644490 11.036640 13.196229 40 H 2.667042 13.167228 11.389156 10.313665 11.154586 41 H 4.582822 10.756399 8.957250 7.908367 9.025062 42 H 10.843719 4.579112 3.826537 4.525510 6.120842 43 H 10.742686 5.144391 2.779158 4.438953 7.172008 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585175 2.201494 0.000000 39 H 8.301861 4.644657 2.446030 0.000000 40 H 6.531418 6.313601 4.946140 4.292323 0.000000 41 H 4.104423 4.788723 4.288762 4.944385 2.472119 42 H 2.671296 7.015218 8.421361 10.333237 8.852920 43 H 3.371087 6.043246 7.693423 9.814072 9.103030 41 42 43 41 H 0.000000 42 H 6.493607 0.000000 43 H 6.735235 1.779717 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): 0.3356619 0.0584123 0.0556087 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 2821.9892928710 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 = 2821.9541027466 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= 0.000017 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1776. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 3369 2667. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1776. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2483 1703. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 3 cycles NFock= 3 Conv=0.42D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001217 -0.000000248 -0.000000568 2 9 -0.000001751 0.000002875 0.000000604 3 9 0.000001055 -0.000000002 0.000000422 4 8 -0.000001622 0.000000086 -0.000000585 5 1 -0.000001756 0.000000705 -0.000000364 6 7 -0.000002417 -0.000000425 -0.000001145 7 7 -0.000000851 -0.000000656 -0.000000595 8 7 -0.000001224 -0.000000800 -0.000000853 9 7 0.000000623 -0.000000346 0.000000120 10 7 0.000003652 -0.000000773 0.000001021 11 6 -0.000001598 -0.000000420 -0.000000815 12 6 -0.000002207 -0.000000627 -0.000001082 13 6 -0.000000647 -0.000000953 -0.000000657 14 6 -0.000000726 -0.000000093 -0.000000289 15 6 -0.000000474 0.000000754 0.000000166 16 6 -0.000001217 0.000001490 0.000000186 17 6 -0.000001031 0.000002192 0.000000606 18 6 -0.000000157 0.000002165 0.000000922 19 6 0.000000587 0.000001552 0.000000890 20 6 0.000000344 0.000000701 0.000000448 21 6 0.000000029 -0.000000204 -0.000000033 22 6 -0.000000093 -0.000000181 -0.000000129 23 6 -0.000000629 -0.000000372 -0.000000434 24 6 0.000000339 -0.000000313 -0.000000078 25 6 0.000001045 -0.000000462 0.000000196 26 6 0.000000792 -0.000000595 -0.000000021 27 6 0.000001465 -0.000000752 0.000000245 28 6 0.000002411 -0.000000657 0.000000560 29 6 0.000002652 -0.000000426 0.000000736 30 6 0.000001989 -0.000000451 0.000000551 31 6 0.000003010 -0.000000625 0.000001052 32 1 -0.000001533 -0.000000279 -0.000000721 33 1 -0.000002641 -0.000000715 -0.000001332 34 1 -0.000001935 0.000001516 -0.000000060 35 1 -0.000000040 0.000002822 0.000001233 36 1 0.000000762 -0.000000212 0.000000202 37 1 -0.000001023 -0.000000429 -0.000000587 38 1 0.000000064 -0.000000653 -0.000000272 39 1 0.000001244 -0.000000787 0.000000144 40 1 0.000003368 -0.000000425 0.000001118 41 1 0.000002167 -0.000000304 0.000000714 42 1 0.000000077 -0.000001185 -0.000000503 43 1 -0.000000888 -0.000001490 -0.000001013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003652 RMS 0.000001160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000166 RMS 0.000000028 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 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 38 DE= 5.78D-11 DEPred=-1.04D-12 R=-5.56D+01 Trust test=-5.56D+01 RLast= 3.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00091 0.00354 0.00511 0.00609 0.01011 Eigenvalues --- 0.01170 0.01353 0.01508 0.01616 0.01839 Eigenvalues --- 0.01858 0.01875 0.01951 0.02072 0.02118 Eigenvalues --- 0.02124 0.02159 0.02183 0.02188 0.02223 Eigenvalues --- 0.02226 0.02235 0.02250 0.02254 0.02259 Eigenvalues --- 0.02307 0.02358 0.02476 0.02493 0.02500 Eigenvalues --- 0.02645 0.02773 0.03675 0.04663 0.05418 Eigenvalues --- 0.05550 0.06405 0.06466 0.07084 0.07366 Eigenvalues --- 0.07959 0.08359 0.09143 0.11941 0.12694 Eigenvalues --- 0.14500 0.15725 0.15885 0.15968 0.15986 Eigenvalues --- 0.16005 0.16007 0.16014 0.16060 0.16082 Eigenvalues --- 0.16124 0.16583 0.19848 0.21883 0.22104 Eigenvalues --- 0.22716 0.23005 0.23098 0.23638 0.23792 Eigenvalues --- 0.23900 0.24290 0.24657 0.24888 0.25043 Eigenvalues --- 0.25113 0.25651 0.25691 0.25861 0.26551 Eigenvalues --- 0.28428 0.28871 0.32925 0.33986 0.34702 Eigenvalues --- 0.34913 0.35388 0.35529 0.35791 0.35839 Eigenvalues --- 0.35875 0.35927 0.35953 0.36113 0.36252 Eigenvalues --- 0.36362 0.36484 0.36800 0.38255 0.40616 Eigenvalues --- 0.41207 0.41554 0.41887 0.42282 0.42968 Eigenvalues --- 0.43887 0.45404 0.45622 0.46223 0.46707 Eigenvalues --- 0.47050 0.47239 0.47490 0.48970 0.49895 Eigenvalues --- 0.50129 0.51816 0.52207 0.52535 0.53508 Eigenvalues --- 0.54135 0.54869 0.55752 0.56874 0.57751 Eigenvalues --- 0.60504 0.67769 1.28847 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-1.79165814D-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= 9.11915874D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006320 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 3.33857 -0.00000 0.00000 0.00000 0.00000 3.33857 R2 3.16845 -0.00000 0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 0.00000 0.00000 0.00000 0.00000 2.54961 R4 2.60348 0.00000 0.00000 0.00000 0.00000 2.60348 R5 1.82366 -0.00000 0.00000 0.00000 0.00000 1.82366 R6 2.66043 -0.00000 0.00000 -0.00000 -0.00000 2.66043 R7 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R8 2.49036 0.00000 0.00000 -0.00000 -0.00000 2.49036 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48893 0.00000 0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 -0.00000 0.00000 0.00000 0.00000 2.53972 R12 2.71945 0.00000 0.00000 -0.00000 -0.00000 2.71945 R13 2.53348 -0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.51833 -0.00000 0.00000 -0.00000 -0.00000 2.51833 R15 2.19015 -0.00000 0.00000 -0.00000 -0.00000 2.19015 R16 2.03587 0.00000 0.00000 -0.00000 -0.00000 2.03587 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92227 -0.00000 0.00000 0.00000 0.00000 2.92227 R19 2.04700 -0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05588 -0.00000 0.00000 0.00000 0.00000 2.05588 R21 2.93882 -0.00000 0.00000 -0.00000 -0.00000 2.93882 R22 2.78266 -0.00000 0.00000 0.00000 0.00000 2.78266 R23 2.63450 -0.00000 0.00000 -0.00000 -0.00000 2.63450 R24 2.62786 0.00000 0.00000 -0.00000 -0.00000 2.62786 R25 2.61310 0.00000 0.00000 0.00000 0.00000 2.61310 R26 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R27 2.63003 0.00000 0.00000 -0.00000 -0.00000 2.63003 R28 2.61775 0.00000 0.00000 0.00000 0.00000 2.61775 R29 2.05252 0.00000 0.00000 0.00000 0.00000 2.05252 R30 2.58171 0.00000 0.00000 0.00000 0.00000 2.58171 R31 2.60113 -0.00000 0.00000 -0.00000 -0.00000 2.60113 R32 2.04223 -0.00000 0.00000 -0.00000 -0.00000 2.04223 R33 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R34 2.03616 -0.00000 0.00000 -0.00000 -0.00000 2.03616 R35 2.77325 -0.00000 0.00000 -0.00000 -0.00000 2.77325 R36 2.64014 -0.00000 0.00000 -0.00000 -0.00000 2.64014 R37 2.64207 -0.00000 0.00000 -0.00000 -0.00000 2.64207 R38 2.61230 0.00000 0.00000 0.00000 0.00000 2.61230 R39 2.04110 -0.00000 0.00000 0.00000 0.00000 2.04110 R40 2.64058 0.00000 0.00000 0.00000 0.00000 2.64058 R41 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R42 2.64229 0.00000 0.00000 0.00000 0.00000 2.64229 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R45 2.04086 0.00000 0.00000 0.00000 0.00000 2.04086 R46 2.04025 -0.00000 0.00000 0.00000 0.00000 2.04025 A1 1.55281 -0.00000 0.00000 -0.00000 -0.00000 1.55281 A2 1.90712 -0.00000 0.00000 0.00000 0.00000 1.90712 A3 1.78887 -0.00000 0.00000 0.00000 0.00000 1.78887 A4 1.78510 0.00000 0.00000 -0.00000 -0.00000 1.78510 A5 1.91589 0.00000 0.00000 -0.00000 -0.00000 1.91589 A6 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A7 2.25339 -0.00000 0.00000 -0.00000 -0.00000 2.25339 A8 1.95723 -0.00000 0.00000 -0.00000 -0.00000 1.95723 A9 2.01034 -0.00000 0.00000 0.00000 0.00000 2.01034 A10 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 0.00000 0.00000 -0.00000 -0.00000 2.12192 A12 1.92446 -0.00000 0.00000 0.00000 0.00000 1.92446 A13 2.21970 -0.00000 0.00000 0.00000 0.00000 2.21970 A14 2.13902 0.00000 0.00000 -0.00000 -0.00000 2.13902 A15 1.92989 -0.00000 0.00000 0.00000 0.00000 1.92989 A16 1.87877 0.00000 0.00000 0.00000 0.00000 1.87877 A17 1.91740 -0.00000 0.00000 0.00000 0.00000 1.91740 A18 1.92798 0.00000 0.00000 -0.00000 -0.00000 1.92798 A19 1.88826 -0.00000 0.00000 -0.00000 -0.00000 1.88826 A20 1.92181 -0.00000 0.00000 0.00000 0.00000 1.92181 A21 1.83125 -0.00000 0.00000 0.00000 0.00000 1.83125 A22 1.95281 0.00000 0.00000 0.00000 0.00000 1.95281 A23 1.95658 -0.00000 0.00000 -0.00000 -0.00000 1.95658 A24 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A25 1.94803 0.00000 0.00000 -0.00000 -0.00000 1.94803 A26 1.85764 0.00000 0.00000 0.00000 0.00000 1.85764 A27 2.09242 0.00000 0.00000 -0.00000 -0.00000 2.09242 A28 2.12566 -0.00000 0.00000 0.00000 0.00000 2.12566 A29 2.06198 -0.00000 0.00000 0.00000 0.00000 2.06198 A30 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 A31 2.13967 0.00000 0.00000 -0.00000 -0.00000 2.13967 A32 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A33 2.06157 -0.00000 0.00000 -0.00000 -0.00000 2.06157 A34 2.08879 -0.00000 0.00000 -0.00000 -0.00000 2.08879 A35 2.13195 0.00000 0.00000 0.00000 0.00000 2.13195 A36 2.08780 0.00000 0.00000 0.00000 0.00000 2.08780 A37 2.05453 -0.00000 0.00000 0.00000 0.00000 2.05453 A38 2.14004 -0.00000 0.00000 -0.00000 -0.00000 2.14004 A39 2.05210 -0.00000 0.00000 -0.00000 -0.00000 2.05210 A40 2.03362 -0.00000 0.00000 -0.00000 -0.00000 2.03362 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.16342 0.00000 0.00000 0.00000 0.00000 2.16342 A43 2.22609 -0.00000 0.00000 -0.00000 -0.00000 2.22609 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01429 0.00000 0.00000 0.00000 0.00000 2.01429 A46 1.96825 0.00000 0.00000 0.00000 0.00000 1.96825 A47 2.19335 -0.00000 0.00000 -0.00000 -0.00000 2.19335 A48 2.12024 0.00000 0.00000 -0.00000 -0.00000 2.12024 A49 1.95338 0.00000 0.00000 -0.00000 -0.00000 1.95338 A50 2.10017 -0.00000 0.00000 0.00000 0.00000 2.10018 A51 2.22961 -0.00000 0.00000 -0.00000 -0.00000 2.22961 A52 1.99306 0.00000 0.00000 0.00000 0.00000 1.99307 A53 2.10157 0.00000 0.00000 0.00000 0.00000 2.10157 A54 2.18851 -0.00000 0.00000 -0.00000 -0.00000 2.18851 A55 2.12087 -0.00000 0.00000 -0.00000 -0.00000 2.12087 A56 2.07865 0.00000 0.00000 0.00000 0.00000 2.07865 A57 2.08366 0.00000 0.00000 0.00000 0.00000 2.08367 A58 2.10324 0.00000 0.00000 -0.00000 -0.00000 2.10324 A59 2.10828 -0.00000 0.00000 -0.00000 -0.00000 2.10828 A60 2.07165 -0.00000 0.00000 0.00000 0.00000 2.07166 A61 2.08848 -0.00000 0.00000 -0.00000 -0.00000 2.08848 A62 2.09983 0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09488 -0.00000 0.00000 -0.00000 -0.00000 2.09488 A64 2.09907 -0.00000 0.00000 0.00000 0.00000 2.09907 A65 2.09150 0.00000 0.00000 -0.00000 -0.00000 2.09150 A66 2.09262 0.00000 0.00000 -0.00000 -0.00000 2.09262 A67 2.08761 -0.00000 0.00000 -0.00000 -0.00000 2.08761 A68 2.09416 -0.00000 0.00000 0.00000 0.00000 2.09416 A69 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A70 2.10431 0.00000 0.00000 -0.00000 -0.00000 2.10431 A71 2.07958 0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09930 -0.00000 0.00000 0.00000 0.00000 2.09930 A73 3.14200 -0.00000 0.00000 -0.00000 -0.00000 3.14200 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00594 -0.00000 0.00000 -0.00000 -0.00000 -0.00594 D2 3.08046 -0.00000 0.00000 -0.00000 -0.00000 3.08046 D3 0.00231 0.00000 0.00000 -0.00000 -0.00000 0.00231 D4 3.13793 0.00000 0.00000 -0.00001 -0.00001 3.13792 D5 -2.84931 0.00000 0.00000 0.00000 0.00000 -2.84931 D6 -0.76889 -0.00000 0.00000 0.00000 0.00000 -0.76889 D7 1.31659 0.00000 0.00000 0.00000 0.00000 1.31660 D8 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D9 3.13666 0.00000 0.00000 -0.00000 -0.00000 3.13666 D10 -0.01124 -0.00000 0.00000 -0.00000 -0.00000 -0.01124 D11 3.13337 -0.00000 0.00000 0.00000 0.00000 3.13337 D12 -0.01275 -0.00000 0.00000 -0.00000 -0.00000 -0.01275 D13 -3.04142 -0.00000 0.00000 -0.00000 -0.00000 -3.04142 D14 0.00595 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12773 0.00000 0.00000 0.00000 0.00000 -3.12773 D16 0.01588 0.00000 0.00000 0.00000 0.00000 0.01589 D17 -3.12856 0.00000 0.00000 0.00000 0.00000 -3.12856 D18 3.03232 0.00000 0.00000 0.00000 0.00000 3.03232 D19 -0.11212 0.00000 0.00000 0.00000 0.00000 -0.11212 D20 1.76021 0.00000 0.00000 0.00000 0.00000 1.76021 D21 -0.34729 0.00000 0.00000 0.00000 0.00000 -0.34728 D22 -2.43999 0.00000 0.00000 0.00000 0.00000 -2.43999 D23 -1.24429 0.00000 0.00000 0.00000 0.00000 -1.24429 D24 2.93140 0.00000 0.00000 0.00000 0.00000 2.93140 D25 0.83869 0.00000 0.00000 0.00000 0.00000 0.83870 D26 0.00803 0.00000 0.00000 0.00000 0.00000 0.00804 D27 -3.08098 0.00000 0.00000 0.00001 0.00001 -3.08098 D28 -0.00634 -0.00000 0.00000 -0.00000 -0.00000 -0.00635 D29 -3.13879 -0.00000 0.00000 -0.00000 -0.00000 -3.13879 D30 1.21141 -0.00000 0.00000 -0.00000 -0.00000 1.21141 D31 -0.89140 -0.00000 0.00000 -0.00000 -0.00000 -0.89141 D32 -2.94889 -0.00000 0.00000 -0.00000 -0.00000 -2.94889 D33 -2.99383 0.00000 0.00000 -0.00000 -0.00000 -2.99383 D34 1.18653 -0.00000 0.00000 -0.00000 -0.00000 1.18653 D35 -0.87095 -0.00000 0.00000 -0.00000 -0.00000 -0.87095 D36 -0.88908 0.00000 0.00000 -0.00000 -0.00000 -0.88908 D37 -2.99190 -0.00000 0.00000 -0.00000 -0.00000 -2.99190 D38 1.23380 -0.00000 0.00000 -0.00000 -0.00000 1.23380 D39 -0.06905 0.00000 0.00000 -0.00000 -0.00000 -0.06905 D40 -3.12420 0.00000 0.00000 -0.00000 -0.00000 -3.12420 D41 1.95869 -0.00000 0.00000 -0.00000 -0.00000 1.95868 D42 -1.09646 0.00000 0.00000 -0.00000 -0.00000 -1.09646 D43 -2.21182 -0.00000 0.00000 -0.00000 -0.00000 -2.21183 D44 1.01622 -0.00000 0.00000 -0.00000 -0.00000 1.01621 D45 0.10710 0.00000 0.00000 0.00001 0.00001 0.10711 D46 -3.02571 0.00000 0.00000 0.00000 0.00000 -3.02570 D47 -1.94156 0.00000 0.00000 0.00001 0.00001 -1.94155 D48 1.20882 0.00000 0.00000 0.00000 0.00000 1.20882 D49 2.24751 0.00000 0.00000 0.00001 0.00001 2.24752 D50 -0.88530 0.00000 0.00000 0.00000 0.00000 -0.88529 D51 -3.08673 0.00000 0.00000 0.00000 0.00000 -3.08673 D52 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D53 -0.02846 0.00000 0.00000 0.00000 0.00000 -0.02846 D54 3.05321 0.00000 0.00000 -0.00000 -0.00000 3.05321 D55 0.03888 -0.00000 0.00000 -0.00000 -0.00000 0.03887 D56 3.13427 -0.00000 0.00000 -0.00000 -0.00000 3.13427 D57 -3.01772 -0.00000 0.00000 -0.00000 -0.00000 -3.01772 D58 0.07767 -0.00000 0.00000 -0.00000 -0.00000 0.07767 D59 3.13592 -0.00000 0.00000 0.00000 0.00000 3.13592 D60 -0.05089 0.00000 0.00000 0.00000 0.00000 -0.05089 D61 0.05206 -0.00000 0.00000 0.00000 0.00000 0.05206 D62 -3.13475 0.00000 0.00000 0.00000 0.00000 -3.13475 D63 -3.10158 0.00000 0.00000 -0.00000 -0.00000 -3.10158 D64 0.08206 0.00000 0.00000 -0.00000 -0.00000 0.08206 D65 0.08592 -0.00000 0.00000 -0.00000 -0.00000 0.08591 D66 -3.01363 -0.00000 0.00000 -0.00000 -0.00000 -3.01363 D67 -0.03782 0.00000 0.00000 0.00000 0.00000 -0.03782 D68 3.05958 0.00000 0.00000 0.00000 0.00000 3.05958 D69 3.05048 0.00000 0.00000 0.00000 0.00000 3.05048 D70 -0.04363 0.00000 0.00000 0.00000 0.00000 -0.04363 D71 0.08518 0.00000 0.00000 -0.00000 -0.00000 0.08517 D72 -3.11610 0.00000 0.00000 -0.00001 -0.00001 -3.11610 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01683 0.00000 0.00000 -0.00000 -0.00000 0.01683 D75 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00174 D76 3.13365 0.00000 0.00000 -0.00000 -0.00000 3.13365 D77 -3.13333 -0.00000 0.00000 0.00001 0.00001 -3.13332 D78 -0.00141 0.00000 0.00000 0.00001 0.00001 -0.00141 D79 -3.08876 0.00000 0.00000 0.00010 0.00010 -3.08866 D80 0.05389 0.00000 0.00000 0.00010 0.00010 0.05399 D81 0.06307 0.00000 0.00000 0.00010 0.00010 0.06317 D82 -3.07747 0.00000 0.00000 0.00010 0.00010 -3.07737 D83 -3.13849 -0.00000 0.00000 -0.00000 -0.00000 -3.13849 D84 0.00762 0.00000 0.00000 0.00001 0.00001 0.00762 D85 0.00205 -0.00000 0.00000 0.00000 0.00000 0.00205 D86 -3.13503 0.00000 0.00000 0.00001 0.00001 -3.13503 D87 3.13865 -0.00000 0.00000 0.00000 0.00000 3.13865 D88 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D89 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D90 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D91 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13655 -0.00000 0.00000 -0.00001 -0.00001 3.13654 D94 -0.00379 -0.00000 0.00000 -0.00001 -0.00001 -0.00380 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D97 3.13939 -0.00000 0.00000 -0.00000 -0.00000 3.13939 D98 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D106 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000390 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-2.097351D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232958 5.345030 7.761926 2 9 0 -0.190491 7.364990 1.404096 3 9 0 2.984934 10.101590 4.850514 4 8 0 2.750428 5.900377 5.089305 5 1 0 1.807488 5.708614 5.015867 6 7 0 4.881585 6.221688 1.538589 7 7 0 4.823737 8.230810 2.567286 8 7 0 4.701903 7.230209 3.467412 9 7 0 1.897480 7.717780 8.766771 10 7 0 -0.126100 9.166912 15.928881 11 6 0 4.932437 7.573700 1.431021 12 6 0 4.726886 6.044462 2.835263 13 6 0 4.432859 7.515251 4.852075 14 6 0 2.936199 7.293471 5.171723 15 6 0 2.054725 8.057740 4.143419 16 6 0 1.276311 7.346451 3.231445 17 6 0 0.556295 8.057471 2.289031 18 6 0 0.540356 9.448913 2.264280 19 6 0 1.343789 10.158581 3.141657 20 6 0 2.091786 9.443509 4.033639 21 6 0 2.580956 7.822246 6.499322 22 6 0 2.227434 7.106036 7.620353 23 6 0 1.797206 5.503447 9.373215 24 6 0 1.660089 6.849271 9.749257 25 6 0 1.279785 7.324117 11.084757 26 6 0 1.086536 6.437886 12.147367 27 6 0 0.724873 6.907751 13.396114 28 6 0 0.552457 8.280022 13.595327 29 6 0 0.745343 9.175284 12.538737 30 6 0 1.106440 8.695437 11.294952 31 6 0 0.178061 8.769357 14.883577 32 1 0 5.059832 8.087012 0.492441 33 1 0 4.632961 5.108134 3.356894 34 1 0 1.257840 6.267806 3.199743 35 1 0 -0.142507 9.934058 1.572869 36 1 0 2.587616 8.896363 6.618276 37 1 0 1.651053 4.629208 9.985853 38 1 0 1.220215 5.374669 12.011998 39 1 0 0.576896 6.220020 14.215312 40 1 0 0.611206 10.235019 12.697865 41 1 0 1.257197 9.376948 10.471258 42 1 0 4.710498 8.546176 5.035061 43 1 0 5.017449 6.852187 5.486254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097560 0.000000 3 F 5.627313 5.426795 0.000000 4 O 2.778325 4.937091 4.214523 0.000000 5 H 2.802510 4.447516 4.551040 0.965040 0.000000 6 N 6.820094 5.201076 5.442405 4.153631 4.669559 7 N 6.482604 5.219687 3.477663 4.011248 4.631930 8 N 5.300230 5.311399 3.620191 2.864829 3.618094 9 N 2.598500 7.661140 4.711919 4.189777 4.256069 10 N 9.320467 14.636272 11.544799 11.680800 11.610016 11 C 7.234260 5.127249 4.677171 4.576485 5.108324 12 C 5.566048 5.288916 4.853444 3.001308 3.659332 13 C 4.244603 5.769446 2.964058 2.344071 3.191134 14 C 3.316643 4.896562 2.826851 1.407840 1.951935 15 C 4.525943 3.608988 2.354272 2.456200 2.518072 16 C 5.044415 2.343301 3.623751 2.777732 2.479681 17 C 6.334124 1.349196 4.078959 4.160386 3.810282 18 C 7.066178 2.369977 3.618088 5.045523 4.813179 19 C 6.731106 3.630053 2.369978 4.889199 4.850761 20 C 5.542345 4.055062 1.377705 3.755267 3.872343 21 C 2.802119 5.818190 2.842037 2.389655 2.695614 22 C 1.766697 6.674974 4.149597 2.851902 2.985380 23 C 1.676672 8.421588 6.558083 4.406594 4.362188 24 C 2.557422 8.563430 6.027477 4.878975 4.871120 25 C 3.983281 9.791761 7.034748 6.335241 6.302360 26 C 4.662693 10.858554 8.382762 7.271430 7.204852 27 C 6.038252 12.035591 9.398711 8.609341 8.534549 28 C 6.742909 12.248076 9.257797 9.101989 9.044024 29 C 6.300934 11.319593 8.061178 8.380896 8.351020 30 C 4.997654 10.063854 6.858337 7.001794 6.988526 31 C 8.164957 13.557452 10.503130 10.525012 10.459201 32 H 8.267714 5.377576 5.230346 5.589801 6.057714 33 H 5.021996 5.672082 5.466397 2.678213 3.331076 34 H 4.755616 2.554570 4.517278 2.435830 1.978159 35 H 8.062657 2.575053 4.533422 6.083172 5.788877 36 H 3.747757 6.103332 2.176101 3.367520 3.652130 37 H 2.407668 9.193603 7.622199 5.176937 5.088256 38 H 4.369169 10.884809 8.760415 7.109262 7.028674 39 H 6.719697 12.885150 10.419437 9.386715 9.295466 40 H 7.134814 11.680283 8.199592 9.014188 8.996251 41 H 4.954689 9.399851 5.924774 6.578883 6.597028 42 H 4.880711 6.212793 2.330437 3.293185 4.059507 43 H 3.899179 6.636989 3.885087 2.490561 3.439895 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961770 6.874576 6.015457 0.000000 10 N 15.518755 14.279685 13.503653 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940085 15.437457 12 C 1.317841 2.204837 1.343961 6.781468 14.308879 13 C 3.585227 2.425917 1.439071 4.668405 12.091639 14 C 4.258275 3.350298 2.454871 3.766078 11.340366 15 C 4.259972 3.190858 2.854705 4.638500 12.036752 16 C 4.138702 3.715835 3.435677 5.582434 12.903710 17 C 4.758297 4.280015 4.388508 6.623842 13.701900 18 C 5.457827 4.463512 4.867099 6.864473 13.683750 19 C 5.530366 4.019482 4.467483 6.156784 12.909574 20 C 4.938460 3.329323 3.468721 5.041670 12.103401 21 C 5.697680 4.545097 3.747187 2.370522 9.902164 22 C 6.694359 5.791321 4.835839 1.340662 8.877949 23 C 8.450481 7.932155 6.804226 2.298064 7.752215 24 C 8.842340 7.968566 6.989945 1.332645 6.837374 25 C 10.262438 9.269790 8.351267 2.430962 5.370098 26 C 11.269219 10.438352 9.436115 3.704617 4.818498 27 C 12.583713 11.653956 10.700461 4.843756 3.498982 28 C 12.974707 11.826409 10.995211 5.043823 2.586985 29 C 12.117569 10.814581 10.085962 4.204696 3.500366 30 C 10.749780 9.497701 8.737542 2.823696 4.818168 31 C 14.377151 13.174345 12.375902 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865740 16.320042 33 H 2.146638 3.226606 2.126069 6.599990 14.041980 34 H 3.986614 4.119345 3.586005 5.788208 13.128254 35 H 6.246949 5.343547 5.862457 7.799080 14.376504 36 H 6.182184 4.674796 4.144179 2.545855 9.701795 37 H 9.183061 8.835870 7.652644 3.329589 7.685611 38 H 11.127235 10.504547 9.411436 4.059600 5.615661 39 H 13.387668 12.560073 11.556536 5.802915 3.480617 40 H 12.604460 11.153068 10.533943 4.841952 3.481945 41 H 10.143196 8.746806 8.094958 2.463346 5.634118 42 H 4.202122 2.490420 2.046795 4.746048 11.935381 43 H 4.000006 3.233960 2.078026 4.609257 11.868552 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249276 3.197754 1.546400 0.000000 15 C 3.984046 3.592353 2.540080 1.555157 0.000000 16 C 4.081719 3.709259 3.552285 2.553961 1.394116 17 C 4.485625 4.663089 4.678776 3.815436 2.384124 18 C 4.847796 5.426172 5.058390 4.340417 2.785649 19 C 4.741970 5.335278 4.410791 3.855618 2.433616 20 C 4.282419 4.464681 3.141439 2.575060 1.390604 21 C 5.592756 4.603353 2.497442 1.472522 2.425419 22 C 6.770789 5.501935 3.562965 2.556026 3.608967 23 C 8.786016 7.184744 5.606668 4.706807 5.825934 24 C 8.968061 7.606331 5.666937 4.772797 5.748179 25 C 10.324669 9.031842 6.987469 6.140734 7.022885 26 C 11.442076 10.006108 8.098140 7.267247 8.223412 27 C 12.700809 11.326648 9.333746 8.525218 9.418246 28 C 12.948106 11.755958 9.596189 8.809802 9.573128 29 C 11.978238 10.945873 8.685520 7.912899 8.569992 30 C 10.639252 9.576097 7.346330 6.542741 7.242260 31 C 14.317994 13.163538 10.968460 10.203219 10.926082 32 H 1.077335 3.125969 4.441443 5.199539 4.728759 33 H 3.142880 1.075933 2.840743 3.308822 3.995760 34 H 4.282103 3.495284 3.790391 2.785243 2.174722 35 H 5.598792 6.358741 6.126809 5.422442 3.867315 36 H 5.844248 5.198172 2.903765 2.187073 2.666867 37 H 9.624067 7.911677 6.513322 5.650287 6.786149 38 H 11.426872 9.846716 8.134351 7.308609 8.355227 39 H 13.573551 12.114402 10.208637 9.407715 10.344285 40 H 12.357081 11.479134 9.141039 8.408396 8.944431 41 H 9.923960 9.025110 6.717585 5.936749 6.512903 42 H 3.739528 3.331359 1.083224 2.176255 2.843716 43 H 4.119796 2.786503 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550705 4.677728 4.974503 4.273518 2.991216 22 C 4.497216 5.667533 6.084638 5.491591 4.283304 23 C 6.433455 7.632075 8.226988 7.791545 6.642435 24 C 6.548004 7.637610 8.002301 7.396753 6.291639 25 C 7.853345 8.855848 9.102875 8.433927 7.407390 26 C 8.964104 10.004549 10.346014 9.747439 8.710733 27 C 10.189064 11.167702 11.419688 10.775195 9.795634 28 C 10.430990 11.308487 11.391184 10.650559 9.754440 29 C 9.500118 10.312213 10.280144 9.467319 8.615193 30 C 8.177332 9.045235 9.079714 8.286938 7.365947 31 C 11.789953 12.620319 12.642773 11.881142 11.038024 32 H 4.729229 4.848757 5.041810 5.011857 4.815544 33 H 4.036447 5.143746 6.065113 6.030920 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387615 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948718 4.855138 4.842919 3.902202 2.688041 37 H 7.290121 8.496620 9.169836 8.804055 7.668154 38 H 8.999399 10.108131 10.586769 10.078890 8.998294 39 H 11.063605 12.067014 12.379590 11.778209 10.786669 40 H 9.919643 10.634311 10.463398 9.584552 8.825385 41 H 7.519187 8.317519 8.238539 7.371668 6.491833 42 H 4.060297 5.003690 5.087459 4.185636 2.943757 43 H 4.395973 5.619327 6.096595 5.470389 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774964 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792430 3.598290 2.551850 1.467538 0.000000 26 C 6.004178 4.716134 3.012332 2.499826 1.397100 27 C 7.200492 5.971300 4.393823 3.765317 2.413226 28 C 7.394433 6.315386 5.204324 4.250429 2.783114 29 C 6.455596 5.537949 4.960779 3.745436 2.413816 30 C 5.092614 4.157583 3.789331 2.470633 1.398124 31 C 8.773064 7.727935 6.606957 5.678413 4.211122 32 H 6.503657 7.732524 9.807532 9.938758 11.272441 33 H 4.631629 5.287273 6.662875 7.261669 8.710581 34 H 3.879967 4.602666 6.243950 6.587567 7.955483 35 H 6.012232 7.084235 9.178137 8.922925 9.965477 36 H 1.080704 2.083065 4.441432 3.854081 4.912417 37 H 4.818310 3.473109 1.077488 2.232653 2.933933 38 H 6.183190 4.826869 2.704196 2.736409 2.159553 39 H 8.131413 6.855857 5.044654 4.638416 3.393148 40 H 6.937098 6.179309 5.903192 4.610611 3.394477 41 H 4.466061 3.771744 4.062181 2.659465 2.142663 42 H 2.683856 3.863075 6.046905 5.865845 7.061306 43 H 2.811374 3.521790 5.224705 5.426332 6.748043 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707821 2.444816 1.428009 2.446397 3.707503 32 H 12.423526 13.663356 13.857824 12.841822 11.519276 33 H 9.571717 10.922349 11.468953 10.768543 9.397758 34 H 8.950879 10.230325 10.612009 9.794534 8.452734 35 H 11.205078 12.235195 12.155587 11.027886 9.879926 36 H 6.234436 7.305031 7.293901 6.206741 4.909741 37 H 2.874393 4.204694 5.250111 5.291912 4.306340 38 H 1.080104 2.124025 3.375486 3.866217 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256081 9.406214 9.520414 8.510193 7.224801 43 H 7.745589 8.999733 9.366533 8.566516 7.241170 31 32 33 34 35 31 C 0.000000 32 H 15.211906 0.000000 33 H 12.888565 4.154640 0.000000 34 H 11.997318 5.009405 3.572251 0.000000 35 H 13.365412 5.625232 7.019786 4.248423 0.000000 36 H 8.610301 6.655280 5.400993 4.512647 5.829795 37 H 6.580140 10.663070 7.284520 6.992203 10.106265 38 H 4.566833 12.441851 9.307454 8.857479 11.472595 39 H 2.665477 14.556770 11.644449 11.036699 13.196324 40 H 2.667042 13.167254 11.389171 10.313644 11.154560 41 H 4.582822 10.756428 8.957272 7.908330 9.025013 42 H 10.843711 4.579111 3.826538 4.525506 6.120837 43 H 10.742667 5.144391 2.779159 4.438952 7.172005 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585162 2.201499 0.000000 39 H 8.301853 4.644655 2.446031 0.000000 40 H 6.531432 6.313590 4.946141 4.292323 0.000000 41 H 4.104442 4.788713 4.288762 4.944385 2.472119 42 H 2.671297 7.015211 8.421293 10.333183 8.852963 43 H 3.371085 6.043232 7.693334 9.814000 9.103069 41 42 43 41 H 0.000000 42 H 6.493666 0.000000 43 H 6.735293 1.779717 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): 0.3356627 0.0584122 0.0556086 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 2821.9890232512 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 = 2821.9538331255 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= -0.000095 0.000053 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2297. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3457 1204. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1660. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2893 913. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 6 cycles NFock= 6 Conv=0.24D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001223 -0.000000264 -0.000000576 2 9 -0.000001739 0.000002875 0.000000605 3 9 0.000001004 -0.000000066 0.000000366 4 8 -0.000001623 0.000000018 -0.000000625 5 1 -0.000001756 0.000000699 -0.000000327 6 7 -0.000002455 -0.000000408 -0.000001189 7 7 -0.000000822 -0.000000640 -0.000000612 8 7 -0.000001291 -0.000000833 -0.000000903 9 7 0.000000639 -0.000000277 0.000000043 10 7 0.000003635 -0.000000745 0.000001075 11 6 -0.000001591 -0.000000409 -0.000000818 12 6 -0.000002127 -0.000000623 -0.000001033 13 6 -0.000000700 -0.000000981 -0.000000613 14 6 -0.000000666 0.000000006 -0.000000320 15 6 -0.000000449 0.000000714 0.000000207 16 6 -0.000001220 0.000001525 0.000000161 17 6 -0.000001051 0.000002200 0.000000579 18 6 -0.000000133 0.000002204 0.000000954 19 6 0.000000600 0.000001412 0.000000920 20 6 0.000000360 0.000000848 0.000000460 21 6 0.000000043 -0.000000129 -0.000000152 22 6 -0.000000137 -0.000000238 -0.000000052 23 6 -0.000000579 -0.000000365 -0.000000467 24 6 0.000000337 -0.000000416 0.000000082 25 6 0.000001022 -0.000000442 0.000000163 26 6 0.000000779 -0.000000601 0.000000025 27 6 0.000001407 -0.000000612 0.000000277 28 6 0.000002396 -0.000000622 0.000000629 29 6 0.000002661 -0.000000497 0.000000871 30 6 0.000001980 -0.000000425 0.000000588 31 6 0.000003093 -0.000000749 0.000000779 32 1 -0.000001543 -0.000000282 -0.000000724 33 1 -0.000002647 -0.000000710 -0.000001326 34 1 -0.000001939 0.000001491 -0.000000049 35 1 -0.000000056 0.000002814 0.000001249 36 1 0.000000738 -0.000000184 0.000000209 37 1 -0.000001024 -0.000000456 -0.000000599 38 1 0.000000019 -0.000000658 -0.000000267 39 1 0.000001227 -0.000000790 0.000000105 40 1 0.000003402 -0.000000446 0.000001102 41 1 0.000002204 -0.000000286 0.000000711 42 1 0.000000094 -0.000001167 -0.000000503 43 1 -0.000000871 -0.000001485 -0.000001005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003635 RMS 0.000001161 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 0.000000025 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 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 39 DE= -1.96D-11 DEPred=-2.10D-11 R= 9.32D-01 Trust test= 9.32D-01 RLast= 2.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00090 0.00330 0.00507 0.00614 0.01018 Eigenvalues --- 0.01169 0.01354 0.01514 0.01616 0.01839 Eigenvalues --- 0.01859 0.01878 0.01943 0.02074 0.02118 Eigenvalues --- 0.02124 0.02166 0.02183 0.02188 0.02223 Eigenvalues --- 0.02226 0.02236 0.02250 0.02254 0.02259 Eigenvalues --- 0.02309 0.02357 0.02477 0.02496 0.02501 Eigenvalues --- 0.02649 0.02776 0.03680 0.04671 0.05425 Eigenvalues --- 0.05550 0.06400 0.06483 0.07092 0.07399 Eigenvalues --- 0.07965 0.08363 0.09146 0.11979 0.12709 Eigenvalues --- 0.14640 0.15731 0.15892 0.15966 0.15987 Eigenvalues --- 0.16004 0.16007 0.16015 0.16062 0.16084 Eigenvalues --- 0.16125 0.16590 0.19807 0.21916 0.22120 Eigenvalues --- 0.22732 0.23009 0.23088 0.23641 0.23791 Eigenvalues --- 0.23915 0.24315 0.24666 0.24899 0.25046 Eigenvalues --- 0.25108 0.25660 0.25723 0.25864 0.26577 Eigenvalues --- 0.28439 0.28910 0.32931 0.34042 0.34702 Eigenvalues --- 0.34913 0.35385 0.35529 0.35792 0.35840 Eigenvalues --- 0.35876 0.35930 0.35952 0.36117 0.36253 Eigenvalues --- 0.36366 0.36489 0.36802 0.38222 0.40645 Eigenvalues --- 0.41271 0.41537 0.41998 0.42319 0.42968 Eigenvalues --- 0.43894 0.45419 0.45662 0.46226 0.46711 Eigenvalues --- 0.47050 0.47235 0.47499 0.48926 0.49893 Eigenvalues --- 0.50128 0.51970 0.52212 0.52543 0.53514 Eigenvalues --- 0.54128 0.54879 0.55753 0.56880 0.57775 Eigenvalues --- 0.60515 0.67834 1.28862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-1.22937601D-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: 0.55632 0.44368 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.33857 -0.00000 -0.00000 0.00000 -0.00000 3.33857 R2 3.16845 -0.00000 0.00000 -0.00000 0.00000 3.16845 R3 2.54961 0.00000 -0.00000 0.00000 -0.00000 2.54961 R4 2.60348 -0.00000 -0.00000 0.00000 -0.00000 2.60348 R5 1.82366 -0.00000 -0.00000 0.00000 -0.00000 1.82366 R6 2.66043 0.00000 0.00000 0.00000 0.00000 2.66043 R7 2.56481 0.00000 -0.00000 -0.00000 -0.00000 2.56481 R8 2.49036 0.00000 0.00000 0.00000 0.00000 2.49036 R9 2.55377 0.00000 -0.00000 -0.00000 -0.00000 2.55377 R10 2.48893 0.00000 0.00000 0.00000 0.00000 2.48893 R11 2.53972 -0.00000 -0.00000 -0.00000 -0.00000 2.53972 R12 2.71945 0.00000 0.00000 0.00000 0.00000 2.71945 R13 2.53348 -0.00000 -0.00000 -0.00000 -0.00000 2.53348 R14 2.51833 0.00000 0.00000 0.00000 0.00000 2.51833 R15 2.19015 0.00000 0.00000 -0.00000 0.00000 2.19015 R16 2.03587 0.00000 0.00000 0.00000 0.00000 2.03587 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92227 -0.00000 -0.00000 -0.00000 -0.00000 2.92227 R19 2.04700 0.00000 -0.00000 0.00000 -0.00000 2.04700 R20 2.05588 0.00000 -0.00000 0.00000 0.00000 2.05588 R21 2.93882 -0.00000 0.00000 -0.00000 -0.00000 2.93882 R22 2.78266 -0.00000 -0.00000 -0.00000 -0.00000 2.78266 R23 2.63450 0.00000 0.00000 -0.00000 0.00000 2.63450 R24 2.62786 -0.00000 0.00000 0.00000 0.00000 2.62786 R25 2.61310 -0.00000 -0.00000 0.00000 -0.00000 2.61310 R26 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R27 2.63003 -0.00000 0.00000 -0.00000 0.00000 2.63003 R28 2.61775 0.00000 -0.00000 0.00000 -0.00000 2.61775 R29 2.05252 0.00000 -0.00000 0.00000 0.00000 2.05252 R30 2.58171 -0.00000 -0.00000 -0.00000 -0.00000 2.58171 R31 2.60113 0.00000 0.00000 0.00000 0.00000 2.60113 R32 2.04223 0.00000 0.00000 0.00000 0.00000 2.04223 R33 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R34 2.03616 0.00000 0.00000 0.00000 0.00000 2.03616 R35 2.77325 0.00000 0.00000 -0.00000 0.00000 2.77325 R36 2.64014 0.00000 0.00000 -0.00000 0.00000 2.64014 R37 2.64207 -0.00000 0.00000 -0.00000 0.00000 2.64207 R38 2.61230 0.00000 -0.00000 0.00000 -0.00000 2.61230 R39 2.04110 -0.00000 -0.00000 -0.00000 -0.00000 2.04110 R40 2.64058 -0.00000 -0.00000 -0.00000 -0.00000 2.64058 R41 2.04052 -0.00000 -0.00000 0.00000 -0.00000 2.04052 R42 2.64229 -0.00000 -0.00000 -0.00000 -0.00000 2.64229 R43 2.69855 -0.00000 -0.00000 0.00000 -0.00000 2.69855 R44 2.61004 -0.00000 -0.00000 0.00000 0.00000 2.61004 R45 2.04086 -0.00000 -0.00000 -0.00000 -0.00000 2.04086 R46 2.04025 0.00000 -0.00000 -0.00000 -0.00000 2.04025 A1 1.55281 0.00000 0.00000 -0.00000 0.00000 1.55281 A2 1.90712 0.00000 -0.00000 -0.00000 -0.00000 1.90712 A3 1.78887 0.00000 -0.00000 -0.00000 -0.00000 1.78887 A4 1.78510 0.00000 0.00000 -0.00000 -0.00000 1.78510 A5 1.91589 0.00000 0.00000 0.00000 0.00000 1.91589 A6 2.10724 -0.00000 -0.00000 0.00000 -0.00000 2.10724 A7 2.25339 -0.00000 0.00000 0.00000 0.00000 2.25339 A8 1.95723 0.00000 0.00000 0.00000 0.00000 1.95723 A9 2.01034 -0.00000 -0.00000 -0.00000 -0.00000 2.01034 A10 2.15090 0.00000 -0.00000 -0.00000 -0.00000 2.15090 A11 2.12192 0.00000 0.00000 0.00000 0.00000 2.12192 A12 1.92446 -0.00000 -0.00000 -0.00000 -0.00000 1.92446 A13 2.21970 0.00000 -0.00000 0.00000 0.00000 2.21970 A14 2.13902 -0.00000 0.00000 -0.00000 -0.00000 2.13902 A15 1.92989 -0.00000 -0.00000 -0.00000 -0.00000 1.92989 A16 1.87877 -0.00000 -0.00000 -0.00000 -0.00000 1.87877 A17 1.91740 0.00000 -0.00000 0.00000 0.00000 1.91740 A18 1.92798 0.00000 0.00000 0.00000 0.00000 1.92798 A19 1.88826 0.00000 0.00000 0.00000 0.00000 1.88826 A20 1.92181 -0.00000 -0.00000 -0.00000 -0.00000 1.92181 A21 1.83125 -0.00000 -0.00000 -0.00000 -0.00000 1.83125 A22 1.95281 0.00000 -0.00000 0.00000 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0.00000 2.10828 A60 2.07166 -0.00000 -0.00000 -0.00000 -0.00000 2.07166 A61 2.08848 0.00000 0.00000 -0.00000 0.00000 2.08848 A62 2.09983 -0.00000 -0.00000 0.00000 -0.00000 2.09983 A63 2.09488 0.00000 0.00000 0.00000 0.00000 2.09488 A64 2.09907 0.00000 -0.00000 0.00000 -0.00000 2.09907 A65 2.09150 -0.00000 0.00000 -0.00000 0.00000 2.09150 A66 2.09262 -0.00000 0.00000 -0.00000 0.00000 2.09262 A67 2.08761 -0.00000 0.00000 -0.00000 0.00000 2.08761 A68 2.09416 0.00000 -0.00000 0.00000 -0.00000 2.09416 A69 2.10141 -0.00000 -0.00000 0.00000 -0.00000 2.10141 A70 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A71 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A72 2.09930 -0.00000 -0.00000 -0.00000 -0.00000 2.09930 A73 3.14200 0.00000 0.00000 0.00000 0.00000 3.14200 A74 3.14126 0.00000 -0.00000 0.00000 0.00000 3.14126 D1 -0.00594 0.00000 0.00000 -0.00000 0.00000 -0.00594 D2 3.08046 0.00000 0.00000 -0.00000 0.00000 3.08046 D3 0.00231 -0.00000 0.00000 0.00000 0.00000 0.00231 D4 3.13792 -0.00000 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0.00000 0.00000 -3.12420 D41 1.95868 -0.00000 0.00000 0.00000 0.00000 1.95869 D42 -1.09646 -0.00000 0.00000 -0.00000 0.00000 -1.09646 D43 -2.21183 0.00000 0.00000 0.00000 0.00000 -2.21183 D44 1.01621 0.00000 0.00000 0.00000 0.00000 1.01621 D45 0.10711 -0.00000 -0.00000 0.00000 -0.00000 0.10711 D46 -3.02570 -0.00000 -0.00000 0.00000 -0.00000 -3.02570 D47 -1.94155 -0.00000 -0.00000 0.00000 -0.00000 -1.94156 D48 1.20882 -0.00000 -0.00000 0.00000 -0.00000 1.20882 D49 2.24752 -0.00000 -0.00000 0.00000 -0.00000 2.24751 D50 -0.88529 -0.00000 -0.00000 0.00000 -0.00000 -0.88530 D51 -3.08673 -0.00000 -0.00000 -0.00000 -0.00000 -3.08673 D52 -0.00506 -0.00000 -0.00000 0.00000 -0.00000 -0.00506 D53 -0.02846 -0.00000 -0.00000 -0.00000 -0.00000 -0.02846 D54 3.05321 0.00000 0.00000 0.00000 0.00000 3.05321 D55 0.03887 0.00000 0.00000 0.00000 0.00000 0.03888 D56 3.13427 0.00000 0.00000 0.00000 0.00000 3.13427 D57 -3.01772 -0.00000 0.00000 -0.00000 0.00000 -3.01772 D58 0.07767 0.00000 0.00000 0.00000 0.00000 0.07767 D59 3.13592 -0.00000 -0.00000 -0.00000 -0.00000 3.13592 D60 -0.05089 -0.00000 -0.00000 -0.00000 -0.00000 -0.05089 D61 0.05206 -0.00000 -0.00000 -0.00000 -0.00000 0.05206 D62 -3.13475 -0.00000 -0.00000 -0.00000 -0.00000 -3.13475 D63 -3.10158 0.00000 0.00000 0.00000 0.00000 -3.10158 D64 0.08206 0.00000 0.00000 0.00000 0.00000 0.08206 D65 0.08591 0.00000 0.00000 0.00000 0.00000 0.08591 D66 -3.01363 0.00000 0.00000 0.00000 0.00000 -3.01363 D67 -0.03782 -0.00000 -0.00000 -0.00000 -0.00000 -0.03782 D68 3.05958 -0.00000 -0.00000 -0.00000 -0.00000 3.05958 D69 3.05048 0.00000 -0.00000 0.00000 -0.00000 3.05048 D70 -0.04363 -0.00000 -0.00000 -0.00000 -0.00000 -0.04363 D71 0.08517 -0.00000 0.00000 -0.00000 0.00000 0.08517 D72 -3.11610 -0.00000 0.00000 -0.00000 0.00000 -3.11610 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01683 -0.00000 0.00000 -0.00000 0.00000 0.01683 D75 0.00174 0.00000 -0.00000 -0.00000 -0.00000 0.00174 D76 3.13365 -0.00000 0.00000 -0.00000 0.00000 3.13365 D77 -3.13332 0.00000 -0.00000 0.00000 -0.00000 -3.13332 D78 -0.00141 -0.00000 -0.00000 0.00000 -0.00000 -0.00141 D79 -3.08866 -0.00000 -0.00004 -0.00000 -0.00004 -3.08870 D80 0.05399 -0.00000 -0.00004 -0.00000 -0.00004 0.05394 D81 0.06317 -0.00000 -0.00005 -0.00000 -0.00005 0.06313 D82 -3.07737 -0.00000 -0.00004 -0.00000 -0.00004 -3.07741 D83 -3.13849 0.00000 0.00000 -0.00000 0.00000 -3.13849 D84 0.00762 -0.00000 -0.00000 -0.00000 -0.00000 0.00762 D85 0.00205 0.00000 -0.00000 -0.00000 -0.00000 0.00205 D86 -3.13503 -0.00000 -0.00000 -0.00000 -0.00000 -3.13503 D87 3.13865 0.00000 -0.00000 0.00000 -0.00000 3.13865 D88 -0.00152 -0.00000 -0.00000 0.00000 -0.00000 -0.00152 D89 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D90 3.14110 -0.00000 0.00000 0.00000 0.00000 3.14110 D91 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D92 -3.14097 -0.00000 -0.00000 0.00000 -0.00000 -3.14097 D93 3.13654 0.00000 0.00000 0.00000 0.00000 3.13655 D94 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00380 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14090 0.00000 -0.00000 0.00000 -0.00000 3.14090 D97 3.13939 0.00000 0.00000 0.00000 0.00000 3.13939 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D99 0.00110 0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 0.00000 0.00000 -0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 -0.00000 0.00000 -3.14077 D102 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D103 0.00035 -0.00000 -0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 0.00000 -0.00000 0.00000 0.00000 3.14051 D105 -3.14053 -0.00000 -0.00000 -0.00000 -0.00000 -3.14053 D106 -0.00037 0.00000 -0.00000 0.00000 -0.00000 -0.00037 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 0.000027 0.000004 NO Predicted change in Energy=-1.092298D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232977 5.345029 7.761930 2 9 0 -0.190501 7.364971 1.404109 3 9 0 2.984926 10.101590 4.850510 4 8 0 2.750443 5.900376 5.089307 5 1 0 1.807503 5.708608 5.015874 6 7 0 4.881588 6.221699 1.538584 7 7 0 4.823731 8.230820 2.567281 8 7 0 4.701905 7.230218 3.467407 9 7 0 1.897485 7.717778 8.766771 10 7 0 -0.126113 9.166917 15.928875 11 6 0 4.932432 7.573711 1.431015 12 6 0 4.726893 6.044472 2.835258 13 6 0 4.432863 7.515259 4.852071 14 6 0 2.936205 7.293471 5.171723 15 6 0 2.054724 8.057735 4.143421 16 6 0 1.276309 7.346441 3.231452 17 6 0 0.556286 8.057456 2.289040 18 6 0 0.540338 9.448898 2.264289 19 6 0 1.343772 10.158571 3.141661 20 6 0 2.091777 9.443504 4.033640 21 6 0 2.580962 7.822246 6.499323 22 6 0 2.227443 7.106036 7.620354 23 6 0 1.797221 5.503446 9.373218 24 6 0 1.660096 6.849270 9.749258 25 6 0 1.279788 7.324116 11.084756 26 6 0 1.086489 6.437883 12.147355 27 6 0 0.724822 6.907750 13.396100 28 6 0 0.552452 8.280025 13.595323 29 6 0 0.745387 9.175289 12.538745 30 6 0 1.106487 8.695441 11.294961 31 6 0 0.178052 8.769361 14.883571 32 1 0 5.059821 8.087024 0.492435 33 1 0 4.632974 5.108143 3.356890 34 1 0 1.257844 6.267795 3.199752 35 1 0 -0.142531 9.934039 1.572882 36 1 0 2.587617 8.896363 6.618275 37 1 0 1.651075 4.629206 9.985856 38 1 0 1.220129 5.374662 12.011978 39 1 0 0.576806 6.220016 14.215289 40 1 0 0.611285 10.235028 12.697881 41 1 0 1.257282 9.376954 10.471276 42 1 0 4.710497 8.546186 5.035056 43 1 0 5.017459 6.852199 5.486248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097556 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802506 4.447516 4.551040 0.965040 0.000000 6 N 6.820097 5.201081 5.442401 4.153633 4.669562 7 N 6.482605 5.219692 3.477660 4.011248 4.631932 8 N 5.300233 5.311402 3.620188 2.864829 3.618095 9 N 2.598499 7.661132 4.711920 4.189777 4.256066 10 N 9.320468 14.636255 11.544797 11.680800 11.610011 11 C 7.234263 5.127255 4.677167 4.576486 5.108327 12 C 5.566051 5.288920 4.853441 3.001309 3.659334 13 C 4.244605 5.769448 2.964056 2.344071 3.191134 14 C 3.316644 4.896562 2.826850 1.407841 1.951935 15 C 4.525941 3.608988 2.354272 2.456200 2.518072 16 C 5.044412 2.343301 3.623751 2.777732 2.479682 17 C 6.334120 1.349196 4.078959 4.160386 3.810283 18 C 7.066174 2.369977 3.618088 5.045523 4.813180 19 C 6.731103 3.630053 2.369978 4.889199 4.850762 20 C 5.542343 4.055062 1.377705 3.755267 3.872343 21 C 2.802119 5.818188 2.842038 2.389656 2.695613 22 C 1.766697 6.674969 4.149598 2.851902 2.985377 23 C 1.676672 8.421580 6.558083 4.406595 4.362184 24 C 2.557422 8.563421 6.027479 4.878976 4.871116 25 C 3.983282 9.791749 7.034748 6.335241 6.302356 26 C 4.662694 10.858523 8.382765 7.271430 7.204840 27 C 6.038253 12.035561 9.398713 8.609341 8.534538 28 C 6.742910 12.248061 9.257796 9.101989 9.044019 29 C 6.300935 11.319596 8.061174 8.380897 8.351022 30 C 4.997654 10.063860 6.858334 7.001794 6.988529 31 C 8.164958 13.557435 10.503128 10.525013 10.459196 32 H 8.267716 5.377583 5.230342 5.589802 6.057717 33 H 5.021999 5.672084 5.466395 2.678213 3.331077 34 H 4.755613 2.554570 4.517278 2.435830 1.978159 35 H 8.062652 2.575053 4.533422 6.083172 5.788877 36 H 3.747757 6.103329 2.176102 3.367520 3.652130 37 H 2.407667 9.193595 7.622199 5.176937 5.088251 38 H 4.369170 10.884764 8.760421 7.109262 7.028656 39 H 6.719699 12.885108 10.419441 9.386715 9.295450 40 H 7.134815 11.680299 8.199586 9.014189 8.996258 41 H 4.954690 9.399876 5.924767 6.578884 6.597039 42 H 4.880712 6.212795 2.330436 3.293185 4.059507 43 H 3.899183 6.636991 3.885086 2.490561 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961772 6.874577 6.015459 0.000000 10 N 15.518758 14.279686 13.503656 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781471 14.308882 13 C 3.585227 2.425917 1.439071 4.668408 12.091642 14 C 4.258276 3.350298 2.454870 3.766078 11.340366 15 C 4.259972 3.190858 2.854705 4.638497 12.036745 16 C 4.138705 3.715838 3.435679 5.582429 12.903700 17 C 4.758301 4.280019 4.388511 6.623835 13.701885 18 C 5.457830 4.463515 4.867100 6.864466 13.683734 19 C 5.530367 4.019483 4.467484 6.156778 12.909561 20 C 4.938459 3.329322 3.468720 5.041667 12.103393 21 C 5.697681 4.545096 3.747187 2.370522 9.902163 22 C 6.694361 5.791321 4.835840 1.340661 8.877948 23 C 8.450485 7.932157 6.804229 2.298064 7.752217 24 C 8.842343 7.968568 6.989948 1.332645 6.837374 25 C 10.262441 9.269792 8.351270 2.430962 5.370098 26 C 11.269229 10.438363 9.436128 3.704618 4.818498 27 C 12.583722 11.653965 10.700473 4.843756 3.498982 28 C 12.974709 11.826409 10.995214 5.043823 2.586985 29 C 12.117566 10.814574 10.085956 4.204694 3.500366 30 C 10.749776 9.497693 8.737535 2.823694 4.818168 31 C 14.377153 13.174345 12.375905 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865740 16.320041 33 H 2.146638 3.226606 2.126069 6.599993 14.041985 34 H 3.986618 4.119349 3.586008 5.788203 13.128245 35 H 6.246953 5.343552 5.862460 7.799072 14.376483 36 H 6.182183 4.674795 4.144179 2.545855 9.701793 37 H 9.183063 8.835872 7.652647 3.329589 7.685616 38 H 11.127252 10.504565 9.411458 4.059603 5.615661 39 H 13.387681 12.560088 11.556553 5.802916 3.480617 40 H 12.604452 11.153054 10.533931 4.841950 3.481944 41 H 10.143186 8.746789 8.094941 2.463343 5.634118 42 H 4.202122 2.490420 2.046794 4.746051 11.935384 43 H 4.000006 3.233960 2.078026 4.609262 11.868559 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513405 0.000000 14 C 4.249277 3.197754 1.546400 0.000000 15 C 3.984047 3.592353 2.540080 1.555157 0.000000 16 C 4.081723 3.709261 3.552287 2.553961 1.394116 17 C 4.485629 4.663092 4.678777 3.815436 2.384124 18 C 4.847799 5.426174 5.058392 4.340417 2.785649 19 C 4.741971 5.335279 4.410791 3.855618 2.433616 20 C 4.282418 4.464680 3.141439 2.575060 1.390604 21 C 5.592756 4.603354 2.497442 1.472522 2.425418 22 C 6.770790 5.501937 3.562967 2.556026 3.608965 23 C 8.786019 7.184748 5.606672 4.706807 5.825931 24 C 8.968064 7.606335 5.666941 4.772797 5.748176 25 C 10.324671 9.031846 6.987473 6.140734 7.022881 26 C 11.442085 10.006120 8.098155 7.267249 8.223402 27 C 12.700817 11.326659 9.333760 8.525220 9.418236 28 C 12.948107 11.755962 9.596192 8.809801 9.573123 29 C 11.978232 10.945869 8.685513 7.912896 8.569991 30 C 10.639246 9.576092 7.346321 6.542739 7.242261 31 C 14.317995 13.163541 10.968463 10.203218 10.926076 32 H 1.077335 3.125969 4.441443 5.199539 4.728759 33 H 3.142880 1.075933 2.840743 3.308822 3.995760 34 H 4.282107 3.495287 3.790392 2.785243 2.174722 35 H 5.598797 6.358744 6.126811 5.422442 3.867315 36 H 5.844247 5.198172 2.903766 2.187073 2.666865 37 H 9.624069 7.911680 6.513324 5.650287 6.786146 38 H 11.426888 9.846737 8.134376 7.308613 8.355214 39 H 13.573563 12.114418 10.208657 9.407718 10.344272 40 H 12.357070 11.479125 9.141024 8.408392 8.944434 41 H 9.923947 9.025098 6.717565 5.936745 6.512910 42 H 3.739528 3.331359 1.083224 2.176254 2.843717 43 H 4.119796 2.786503 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550703 4.677725 4.974500 4.273516 2.991215 22 C 4.497212 5.667529 6.084634 5.491588 4.283303 23 C 6.433449 7.632068 8.226981 7.791540 6.642432 24 C 6.547997 7.637602 8.002293 7.396747 6.291636 25 C 7.853337 8.855838 9.102864 8.433919 7.407386 26 C 8.964086 10.004524 10.345989 9.747421 8.710725 27 C 10.189046 11.167677 11.419663 10.775178 9.795625 28 C 10.430981 11.308474 11.391170 10.650547 9.754434 29 C 9.500120 10.312214 10.280144 9.467317 8.615191 30 C 8.177336 9.045240 9.079717 8.286938 7.365947 31 C 11.789943 12.620305 12.642757 11.881130 11.038017 32 H 4.729233 4.848762 5.041814 5.011858 4.815543 33 H 4.036448 5.143748 6.065114 6.030920 5.070604 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086148 2.172690 3.359775 36 H 3.948716 4.855136 4.842916 3.902199 2.688039 37 H 7.290116 8.496613 9.169829 8.804051 7.668152 38 H 8.999373 10.108095 10.586735 10.078868 8.998284 39 H 11.063581 12.066981 12.379556 11.778187 10.786658 40 H 9.919651 10.634322 10.463406 9.584556 8.825386 41 H 7.519202 8.317539 8.238557 7.371679 6.491838 42 H 4.060299 5.003692 5.087461 4.185638 2.943757 43 H 4.395974 5.619328 6.096596 5.470389 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774964 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792430 3.598290 2.551851 1.467538 0.000000 26 C 6.004180 4.716136 3.012332 2.499826 1.397100 27 C 7.200493 5.971301 4.393824 3.765317 2.413226 28 C 7.394433 6.315386 5.204326 4.250429 2.783114 29 C 6.455593 5.537948 4.960781 3.745437 2.413816 30 C 5.092612 4.157582 3.789333 2.470633 1.398124 31 C 8.773063 7.727935 6.606959 5.678413 4.211122 32 H 6.503657 7.732524 9.807535 9.938759 11.272442 33 H 4.631630 5.287276 6.662879 7.261673 8.710587 34 H 3.879965 4.602662 6.243945 6.587561 7.955476 35 H 6.012229 7.084230 9.178128 8.922914 9.965463 36 H 1.080704 2.083065 4.441432 3.854081 4.912416 37 H 4.818310 3.473108 1.077488 2.232654 2.933936 38 H 6.183195 4.826872 2.704196 2.736410 2.159553 39 H 8.131416 6.855859 5.044654 4.638417 3.393148 40 H 6.937093 6.179307 5.903193 4.610611 3.394477 41 H 4.466056 3.771742 4.062183 2.659465 2.142663 42 H 2.683857 3.863076 6.046908 5.865848 7.061310 43 H 2.811376 3.521794 5.224710 5.426339 6.748051 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423533 13.663363 13.857824 12.841816 11.519270 33 H 9.571731 10.922362 11.468958 10.768541 9.397755 34 H 8.950860 10.230307 10.612000 9.794536 8.452739 35 H 11.205047 12.235164 12.155569 11.027885 9.879929 36 H 6.234439 7.305033 7.293899 6.206736 4.909736 37 H 2.874395 4.204697 5.250115 5.291917 4.306344 38 H 1.080104 2.124025 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256099 9.406229 9.520418 8.510183 7.224789 43 H 7.745613 8.999755 9.366540 8.566508 7.241160 31 32 33 34 35 31 C 0.000000 32 H 15.211905 0.000000 33 H 12.888570 4.154640 0.000000 34 H 11.997309 5.009410 3.572253 0.000000 35 H 13.365392 5.625238 7.019787 4.248423 0.000000 36 H 8.610300 6.655279 5.400993 4.512645 5.829792 37 H 6.580144 10.663071 7.284524 6.992197 10.106256 38 H 4.566832 12.441865 9.307475 8.857451 11.472554 39 H 2.665477 14.556780 11.644466 11.036673 13.196283 40 H 2.667042 13.167243 11.389163 10.313653 11.154570 41 H 4.582822 10.756416 8.957261 7.908346 9.025034 42 H 10.843714 4.579111 3.826538 4.525508 6.120839 43 H 10.742675 5.144391 2.779159 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585168 2.201497 0.000000 39 H 8.301856 4.644657 2.446031 0.000000 40 H 6.531426 6.313595 4.946141 4.292323 0.000000 41 H 4.104434 4.788718 4.288762 4.944385 2.472119 42 H 2.671297 7.015213 8.421323 10.333206 8.852944 43 H 3.371087 6.043237 7.693372 9.814031 9.103051 41 42 43 41 H 0.000000 42 H 6.493640 0.000000 43 H 6.735267 1.779717 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): 0.3356622 0.0584122 0.0556086 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 2821.9890903989 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 = 2821.9539002758 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= 0.000042 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 639. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 3098 2943. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 639. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2122 424. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.21D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001199 -0.000000246 -0.000000587 2 9 -0.000001743 0.000002887 0.000000627 3 9 0.000001037 -0.000000017 0.000000392 4 8 -0.000001616 0.000000079 -0.000000588 5 1 -0.000001767 0.000000696 -0.000000362 6 7 -0.000002433 -0.000000424 -0.000001138 7 7 -0.000000854 -0.000000653 -0.000000608 8 7 -0.000001215 -0.000000777 -0.000000828 9 7 0.000000632 -0.000000260 0.000000080 10 7 0.000003631 -0.000000756 0.000001070 11 6 -0.000001599 -0.000000424 -0.000000809 12 6 -0.000002193 -0.000000638 -0.000001113 13 6 -0.000000646 -0.000000967 -0.000000680 14 6 -0.000000686 -0.000000057 -0.000000311 15 6 -0.000000501 0.000000758 0.000000149 16 6 -0.000001219 0.000001486 0.000000202 17 6 -0.000001030 0.000002217 0.000000582 18 6 -0.000000127 0.000002242 0.000000953 19 6 0.000000558 0.000001373 0.000000867 20 6 0.000000337 0.000000792 0.000000453 21 6 0.000000034 -0.000000158 -0.000000068 22 6 -0.000000108 -0.000000235 -0.000000140 23 6 -0.000000643 -0.000000390 -0.000000407 24 6 0.000000341 -0.000000397 -0.000000022 25 6 0.000001039 -0.000000460 0.000000198 26 6 0.000000772 -0.000000612 0.000000050 27 6 0.000001430 -0.000000630 0.000000264 28 6 0.000002375 -0.000000612 0.000000667 29 6 0.000002649 -0.000000508 0.000000849 30 6 0.000001982 -0.000000383 0.000000589 31 6 0.000003101 -0.000000730 0.000000780 32 1 -0.000001538 -0.000000278 -0.000000717 33 1 -0.000002632 -0.000000716 -0.000001332 34 1 -0.000001930 0.000001506 -0.000000067 35 1 -0.000000026 0.000002807 0.000001258 36 1 0.000000759 -0.000000201 0.000000204 37 1 -0.000001021 -0.000000446 -0.000000575 38 1 0.000000046 -0.000000669 -0.000000284 39 1 0.000001233 -0.000000788 0.000000107 40 1 0.000003392 -0.000000441 0.000001100 41 1 0.000002191 -0.000000298 0.000000702 42 1 0.000000077 -0.000001182 -0.000000499 43 1 -0.000000891 -0.000001491 -0.000001010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003631 RMS 0.000001160 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 0.000000011 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 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 40 DE= 7.28D-12 DEPred=-1.09D-11 R=-6.66D-01 Trust test=-6.66D-01 RLast= 9.00D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00089 0.00344 0.00512 0.00612 0.01011 Eigenvalues --- 0.01170 0.01355 0.01510 0.01616 0.01839 Eigenvalues --- 0.01862 0.01879 0.01944 0.02075 0.02118 Eigenvalues --- 0.02124 0.02166 0.02183 0.02188 0.02223 Eigenvalues --- 0.02226 0.02235 0.02250 0.02254 0.02259 Eigenvalues --- 0.02310 0.02359 0.02477 0.02495 0.02501 Eigenvalues --- 0.02651 0.02781 0.03680 0.04666 0.05421 Eigenvalues --- 0.05551 0.06408 0.06480 0.07098 0.07370 Eigenvalues --- 0.07962 0.08360 0.09146 0.11930 0.12692 Eigenvalues --- 0.14476 0.15728 0.15892 0.15968 0.15985 Eigenvalues --- 0.16005 0.16007 0.16015 0.16060 0.16083 Eigenvalues --- 0.16126 0.16589 0.19846 0.21878 0.22108 Eigenvalues --- 0.22718 0.23005 0.23078 0.23650 0.23794 Eigenvalues --- 0.23909 0.24299 0.24675 0.24893 0.25044 Eigenvalues --- 0.25109 0.25662 0.25738 0.25863 0.26598 Eigenvalues --- 0.28439 0.28937 0.32943 0.33994 0.34701 Eigenvalues --- 0.34914 0.35388 0.35530 0.35790 0.35841 Eigenvalues --- 0.35876 0.35930 0.35952 0.36120 0.36254 Eigenvalues --- 0.36370 0.36482 0.36801 0.38266 0.40643 Eigenvalues --- 0.41238 0.41523 0.41929 0.42271 0.42968 Eigenvalues --- 0.43908 0.45421 0.45658 0.46227 0.46717 Eigenvalues --- 0.47055 0.47231 0.47504 0.48879 0.49909 Eigenvalues --- 0.50116 0.51856 0.52202 0.52540 0.53549 Eigenvalues --- 0.54087 0.54892 0.55709 0.56881 0.57787 Eigenvalues --- 0.60520 0.67763 1.28858 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-8.93732215D-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= 8.91560216D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000719 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 3.33857 -0.00000 0.00000 -0.00000 -0.00000 3.33857 R2 3.16845 0.00000 0.00000 0.00000 0.00000 3.16845 R3 2.54961 0.00000 0.00000 -0.00000 -0.00000 2.54961 R4 2.60348 0.00000 0.00000 -0.00000 -0.00000 2.60348 R5 1.82366 0.00000 0.00000 0.00000 0.00000 1.82366 R6 2.66043 -0.00000 0.00000 -0.00000 -0.00000 2.66043 R7 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R8 2.49036 0.00000 0.00000 0.00000 0.00000 2.49036 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48893 -0.00000 0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 -0.00000 0.00000 -0.00000 -0.00000 2.53972 R12 2.71945 -0.00000 0.00000 -0.00000 -0.00000 2.71945 R13 2.53348 0.00000 0.00000 -0.00000 -0.00000 2.53348 R14 2.51833 0.00000 0.00000 0.00000 0.00000 2.51833 R15 2.19015 0.00000 0.00000 0.00000 0.00000 2.19015 R16 2.03587 0.00000 0.00000 0.00000 0.00000 2.03587 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92227 -0.00000 0.00000 -0.00000 -0.00000 2.92227 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05588 -0.00000 0.00000 -0.00000 -0.00000 2.05588 R21 2.93882 -0.00000 0.00000 0.00000 0.00000 2.93882 R22 2.78266 0.00000 0.00000 -0.00000 -0.00000 2.78266 R23 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R24 2.62786 -0.00000 0.00000 0.00000 0.00000 2.62786 R25 2.61310 0.00000 0.00000 -0.00000 -0.00000 2.61310 R26 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R27 2.63003 -0.00000 0.00000 0.00000 0.00000 2.63003 R28 2.61775 -0.00000 0.00000 -0.00000 -0.00000 2.61775 R29 2.05252 -0.00000 0.00000 -0.00000 -0.00000 2.05252 R30 2.58171 -0.00000 0.00000 -0.00000 -0.00000 2.58171 R31 2.60113 0.00000 0.00000 0.00000 0.00000 2.60113 R32 2.04223 0.00000 0.00000 0.00000 0.00000 2.04223 R33 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R34 2.03616 0.00000 0.00000 0.00000 0.00000 2.03616 R35 2.77325 0.00000 0.00000 0.00000 0.00000 2.77325 R36 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R37 2.64207 0.00000 0.00000 0.00000 0.00000 2.64207 R38 2.61230 -0.00000 0.00000 -0.00000 -0.00000 2.61230 R39 2.04110 0.00000 0.00000 -0.00000 -0.00000 2.04110 R40 2.64058 -0.00000 0.00000 -0.00000 -0.00000 2.64058 R41 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R42 2.64229 -0.00000 0.00000 -0.00000 -0.00000 2.64229 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R45 2.04086 -0.00000 0.00000 -0.00000 -0.00000 2.04086 R46 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 A1 1.55281 0.00000 0.00000 0.00000 0.00000 1.55281 A2 1.90712 0.00000 0.00000 0.00000 0.00000 1.90712 A3 1.78887 -0.00000 0.00000 -0.00000 -0.00000 1.78887 A4 1.78510 0.00000 0.00000 0.00000 0.00000 1.78510 A5 1.91589 -0.00000 0.00000 -0.00000 -0.00000 1.91589 A6 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A7 2.25339 0.00000 0.00000 -0.00000 -0.00000 2.25339 A8 1.95723 0.00000 0.00000 0.00000 0.00000 1.95723 A9 2.01034 -0.00000 0.00000 -0.00000 -0.00000 2.01034 A10 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 0.00000 0.00000 0.00000 0.00000 2.12192 A12 1.92446 0.00000 0.00000 0.00000 0.00000 1.92446 A13 2.21970 -0.00000 0.00000 -0.00000 -0.00000 2.21970 A14 2.13902 0.00000 0.00000 0.00000 0.00000 2.13902 A15 1.92989 -0.00000 0.00000 -0.00000 -0.00000 1.92989 A16 1.87877 -0.00000 0.00000 0.00000 0.00000 1.87877 A17 1.91740 0.00000 0.00000 -0.00000 -0.00000 1.91740 A18 1.92798 -0.00000 0.00000 0.00000 0.00000 1.92798 A19 1.88826 0.00000 0.00000 -0.00000 -0.00000 1.88826 A20 1.92181 -0.00000 0.00000 -0.00000 -0.00000 1.92181 A21 1.83125 -0.00000 0.00000 -0.00000 -0.00000 1.83125 A22 1.95281 -0.00000 0.00000 -0.00000 -0.00000 1.95281 A23 1.95658 -0.00000 0.00000 0.00000 0.00000 1.95658 A24 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A25 1.94803 0.00000 0.00000 0.00000 0.00000 1.94803 A26 1.85764 -0.00000 0.00000 -0.00000 -0.00000 1.85764 A27 2.09242 -0.00000 0.00000 0.00000 0.00000 2.09242 A28 2.12566 0.00000 0.00000 -0.00000 -0.00000 2.12566 A29 2.06198 -0.00000 0.00000 0.00000 0.00000 2.06198 A30 2.06487 -0.00000 0.00000 0.00000 0.00000 2.06487 A31 2.13967 0.00000 0.00000 0.00000 0.00000 2.13967 A32 2.07712 0.00000 0.00000 -0.00000 -0.00000 2.07712 A33 2.06157 -0.00000 0.00000 -0.00000 -0.00000 2.06157 A34 2.08879 0.00000 0.00000 0.00000 0.00000 2.08879 A35 2.13195 0.00000 0.00000 -0.00000 -0.00000 2.13195 A36 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A37 2.05453 0.00000 0.00000 0.00000 0.00000 2.05453 A38 2.14004 0.00000 0.00000 0.00000 0.00000 2.14004 A39 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 A40 2.03362 0.00000 0.00000 0.00000 0.00000 2.03362 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.16342 -0.00000 0.00000 -0.00000 -0.00000 2.16342 A43 2.22609 0.00000 0.00000 0.00000 0.00000 2.22609 A44 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 A45 2.01429 -0.00000 0.00000 -0.00000 -0.00000 2.01429 A46 1.96825 -0.00000 0.00000 -0.00000 -0.00000 1.96825 A47 2.19335 0.00000 0.00000 0.00000 0.00000 2.19335 A48 2.12024 -0.00000 0.00000 -0.00000 -0.00000 2.12024 A49 1.95338 -0.00000 0.00000 -0.00000 -0.00000 1.95338 A50 2.10018 0.00000 0.00000 -0.00000 -0.00000 2.10018 A51 2.22961 0.00000 0.00000 0.00000 0.00000 2.22961 A52 1.99306 -0.00000 0.00000 -0.00000 -0.00000 1.99306 A53 2.10157 0.00000 0.00000 -0.00000 -0.00000 2.10157 A54 2.18851 0.00000 0.00000 0.00000 0.00000 2.18851 A55 2.12087 0.00000 0.00000 0.00000 0.00000 2.12087 A56 2.07865 0.00000 0.00000 0.00000 0.00000 2.07865 A57 2.08366 -0.00000 0.00000 -0.00000 -0.00000 2.08366 A58 2.10324 -0.00000 0.00000 0.00000 0.00000 2.10324 A59 2.10828 -0.00000 0.00000 0.00000 0.00000 2.10828 A60 2.07166 0.00000 0.00000 -0.00000 -0.00000 2.07166 A61 2.08848 0.00000 0.00000 0.00000 0.00000 2.08848 A62 2.09983 -0.00000 0.00000 -0.00000 -0.00000 2.09983 A63 2.09488 0.00000 0.00000 0.00000 0.00000 2.09488 A64 2.09907 0.00000 0.00000 -0.00000 -0.00000 2.09907 A65 2.09150 -0.00000 0.00000 -0.00000 -0.00000 2.09150 A66 2.09262 -0.00000 0.00000 0.00000 0.00000 2.09262 A67 2.08761 0.00000 0.00000 0.00000 0.00000 2.08761 A68 2.09416 0.00000 0.00000 0.00000 0.00000 2.09416 A69 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A70 2.10431 -0.00000 0.00000 0.00000 0.00000 2.10431 A71 2.07958 0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A73 3.14200 -0.00000 0.00000 -0.00000 -0.00000 3.14200 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00594 0.00000 0.00000 0.00000 0.00000 -0.00594 D2 3.08046 0.00000 0.00000 0.00000 0.00000 3.08046 D3 0.00231 -0.00000 0.00000 -0.00000 -0.00000 0.00231 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13792 D5 -2.84932 -0.00000 0.00000 0.00000 0.00000 -2.84932 D6 -0.76889 0.00000 0.00000 0.00000 0.00000 -0.76889 D7 1.31659 -0.00000 0.00000 -0.00000 -0.00000 1.31659 D8 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D9 3.13666 0.00000 0.00000 0.00000 0.00000 3.13666 D10 -0.01124 -0.00000 0.00000 -0.00000 -0.00000 -0.01124 D11 3.13337 0.00000 0.00000 0.00000 0.00000 3.13337 D12 -0.01275 -0.00000 0.00000 -0.00000 -0.00000 -0.01275 D13 -3.04142 0.00000 0.00000 0.00000 0.00000 -3.04142 D14 0.00595 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12773 0.00000 0.00000 0.00000 0.00000 -3.12773 D16 0.01588 0.00000 0.00000 0.00000 0.00000 0.01589 D17 -3.12856 0.00000 0.00000 -0.00000 -0.00000 -3.12856 D18 3.03233 0.00000 0.00000 -0.00000 -0.00000 3.03233 D19 -0.11212 -0.00000 0.00000 -0.00000 -0.00000 -0.11212 D20 1.76021 -0.00000 0.00000 -0.00000 -0.00000 1.76021 D21 -0.34728 -0.00000 0.00000 -0.00000 -0.00000 -0.34729 D22 -2.43999 -0.00000 0.00000 -0.00000 -0.00000 -2.43999 D23 -1.24429 -0.00000 0.00000 -0.00000 -0.00000 -1.24429 D24 2.93140 0.00000 0.00000 -0.00000 -0.00000 2.93140 D25 0.83870 -0.00000 0.00000 -0.00000 -0.00000 0.83870 D26 0.00804 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 -3.10158 D64 0.08206 -0.00000 0.00000 0.00000 0.00000 0.08206 D65 0.08591 0.00000 0.00000 0.00000 0.00000 0.08592 D66 -3.01363 0.00000 0.00000 0.00000 0.00000 -3.01363 D67 -0.03782 -0.00000 0.00000 -0.00000 -0.00000 -0.03782 D68 3.05958 -0.00000 0.00000 -0.00000 -0.00000 3.05958 D69 3.05048 -0.00000 0.00000 -0.00000 -0.00000 3.05048 D70 -0.04363 0.00000 0.00000 -0.00000 -0.00000 -0.04363 D71 0.08517 -0.00000 0.00000 0.00000 0.00000 0.08518 D72 -3.11610 0.00000 0.00000 0.00000 0.00000 -3.11610 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01683 -0.00000 0.00000 0.00000 0.00000 0.01683 D75 0.00174 0.00000 0.00000 -0.00000 -0.00000 0.00174 D76 3.13365 0.00000 0.00000 0.00000 0.00000 3.13365 D77 -3.13332 -0.00000 0.00000 -0.00000 -0.00000 -3.13333 D78 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D79 -3.08870 -0.00000 0.00000 -0.00001 -0.00001 -3.08871 D80 0.05394 -0.00000 0.00000 -0.00001 -0.00001 0.05393 D81 0.06313 -0.00000 0.00000 -0.00001 -0.00001 0.06312 D82 -3.07741 -0.00000 0.00000 -0.00001 -0.00001 -3.07742 D83 -3.13849 0.00000 0.00000 0.00000 0.00000 -3.13849 D84 0.00762 -0.00000 0.00000 -0.00000 -0.00000 0.00762 D85 0.00205 0.00000 0.00000 -0.00000 -0.00000 0.00205 D86 -3.13503 -0.00000 0.00000 -0.00000 -0.00000 -3.13503 D87 3.13865 -0.00000 0.00000 -0.00000 -0.00000 3.13865 D88 -0.00152 -0.00000 0.00000 -0.00000 -0.00000 -0.00152 D89 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D90 3.14110 -0.00000 0.00000 0.00000 0.00000 3.14110 D91 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13655 0.00000 0.00000 0.00000 0.00000 3.13655 D94 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00380 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14090 0.00000 0.00000 -0.00000 -0.00000 3.14090 D97 3.13939 0.00000 0.00000 0.00000 0.00000 3.13939 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D99 0.00110 0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D106 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.920579D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232981 5.345029 7.761931 2 9 0 -0.190504 7.364966 1.404114 3 9 0 2.984926 10.101590 4.850509 4 8 0 2.750447 5.900376 5.089307 5 1 0 1.807508 5.708606 5.015875 6 7 0 4.881588 6.221702 1.538581 7 7 0 4.823728 8.230823 2.567279 8 7 0 4.701905 7.230221 3.467405 9 7 0 1.897487 7.717778 8.766771 10 7 0 -0.126117 9.166918 15.928872 11 6 0 4.932429 7.573714 1.431013 12 6 0 4.726895 6.044475 2.835256 13 6 0 4.432865 7.515261 4.852070 14 6 0 2.936208 7.293471 5.171724 15 6 0 2.054725 8.057733 4.143423 16 6 0 1.276309 7.346438 3.231455 17 6 0 0.556283 8.057452 2.289044 18 6 0 0.540334 9.448895 2.264293 19 6 0 1.343768 10.158568 3.141663 20 6 0 2.091776 9.443502 4.033641 21 6 0 2.580965 7.822246 6.499323 22 6 0 2.227447 7.106035 7.620355 23 6 0 1.797224 5.503446 9.373218 24 6 0 1.660097 6.849269 9.749258 25 6 0 1.279788 7.324116 11.084756 26 6 0 1.086477 6.437882 12.147352 27 6 0 0.724808 6.907749 13.396097 28 6 0 0.552450 8.280025 13.595322 29 6 0 0.745398 9.175291 12.538747 30 6 0 1.106498 8.695442 11.294963 31 6 0 0.178048 8.769362 14.883570 32 1 0 5.059816 8.087028 0.492433 33 1 0 4.632979 5.108146 3.356888 34 1 0 1.257845 6.267793 3.199755 35 1 0 -0.142538 9.934034 1.572887 36 1 0 2.587619 8.896363 6.618275 37 1 0 1.651079 4.629206 9.985856 38 1 0 1.220107 5.374661 12.011973 39 1 0 0.576783 6.220015 14.215283 40 1 0 0.611305 10.235030 12.697884 41 1 0 1.257303 9.376956 10.471280 42 1 0 4.710498 8.546188 5.035054 43 1 0 5.017463 6.852201 5.486246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097553 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802505 4.447516 4.551040 0.965040 0.000000 6 N 6.820099 5.201082 5.442400 4.153633 4.669562 7 N 6.482606 5.219692 3.477658 4.011248 4.631932 8 N 5.300234 5.311403 3.620187 2.864829 3.618095 9 N 2.598499 7.661129 4.711920 4.189777 4.256065 10 N 9.320468 14.636249 11.544797 11.680800 11.610010 11 C 7.234264 5.127255 4.677165 4.576486 5.108326 12 C 5.566053 5.288921 4.853440 3.001309 3.659335 13 C 4.244607 5.769448 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826850 1.407841 1.951935 15 C 4.525940 3.608988 2.354272 2.456200 2.518072 16 C 5.044410 2.343301 3.623751 2.777732 2.479682 17 C 6.334117 1.349196 4.078959 4.160386 3.810282 18 C 7.066172 2.369977 3.618087 5.045523 4.813179 19 C 6.731101 3.630053 2.369978 4.889199 4.850761 20 C 5.542343 4.055062 1.377704 3.755267 3.872343 21 C 2.802119 5.818187 2.842038 2.389656 2.695613 22 C 1.766697 6.674967 4.149599 2.851902 2.985376 23 C 1.676672 8.421576 6.558084 4.406595 4.362183 24 C 2.557422 8.563416 6.027479 4.878976 4.871115 25 C 3.983282 9.791744 7.034749 6.335241 6.302355 26 C 4.662694 10.858513 8.382766 7.271430 7.204837 27 C 6.038254 12.035551 9.398714 8.609342 8.534535 28 C 6.742910 12.248055 9.257796 9.101989 9.044018 29 C 6.300935 11.319595 8.061173 8.380897 8.351022 30 C 4.997655 10.063860 6.858333 7.001795 6.988530 31 C 8.164958 13.557429 10.503128 10.525013 10.459195 32 H 8.267717 5.377583 5.230340 5.589802 6.057716 33 H 5.022002 5.672086 5.466395 2.678214 3.331078 34 H 4.755611 2.554570 4.517278 2.435830 1.978159 35 H 8.062650 2.575053 4.533422 6.083172 5.788877 36 H 3.747757 6.103329 2.176103 3.367520 3.652130 37 H 2.407667 9.193591 7.622200 5.176937 5.088250 38 H 4.369171 10.884751 8.760423 7.109263 7.028651 39 H 6.719699 12.885096 10.419442 9.386715 9.295447 40 H 7.134815 11.680300 8.199584 9.014189 8.996259 41 H 4.954690 9.399880 5.924765 6.578884 6.597041 42 H 4.880713 6.212796 2.330436 3.293185 4.059507 43 H 3.899185 6.636991 3.885086 2.490561 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961773 6.874577 6.015460 0.000000 10 N 15.518759 14.279686 13.503657 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781472 14.308884 13 C 3.585227 2.425917 1.439071 4.668409 12.091644 14 C 4.258276 3.350298 2.454870 3.766078 11.340365 15 C 4.259972 3.190857 2.854705 4.638496 12.036743 16 C 4.138706 3.715838 3.435679 5.582426 12.903696 17 C 4.758301 4.280019 4.388511 6.623832 13.701880 18 C 5.457830 4.463515 4.867101 6.864463 13.683728 19 C 5.530366 4.019482 4.467484 6.156776 12.909556 20 C 4.938458 3.329321 3.468720 5.041665 12.103391 21 C 5.697680 4.545096 3.747187 2.370522 9.902163 22 C 6.694362 5.791321 4.835841 1.340661 8.877948 23 C 8.450487 7.932158 6.804231 2.298064 7.752217 24 C 8.842344 7.968568 6.989950 1.332645 6.837374 25 C 10.262443 9.269792 8.351272 2.430962 5.370098 26 C 11.269232 10.438366 9.436132 3.704618 4.818498 27 C 12.583725 11.653968 10.700477 4.843757 3.498981 28 C 12.974711 11.826410 10.995216 5.043823 2.586985 29 C 12.117565 10.814572 10.085955 4.204694 3.500366 30 C 10.749776 9.497692 8.737533 2.823694 4.818168 31 C 14.377154 13.174346 12.375906 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865740 16.320041 33 H 2.146638 3.226606 2.126069 6.599995 14.041988 34 H 3.986619 4.119350 3.586009 5.788201 13.128241 35 H 6.246953 5.343552 5.862460 7.799068 14.376476 36 H 6.182183 4.674794 4.144179 2.545855 9.701793 37 H 9.183065 8.835873 7.652649 3.329590 7.685617 38 H 11.127257 10.504570 9.411464 4.059603 5.615660 39 H 13.387685 12.560092 11.556558 5.802916 3.480617 40 H 12.604450 11.153050 10.533928 4.841949 3.481944 41 H 10.143183 8.746785 8.094938 2.463343 5.634117 42 H 4.202122 2.490420 2.046795 4.746052 11.935385 43 H 4.000006 3.233961 2.078026 4.609265 11.868563 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249276 3.197754 1.546399 0.000000 15 C 3.984046 3.592353 2.540080 1.555157 0.000000 16 C 4.081723 3.709262 3.552287 2.553961 1.394116 17 C 4.485629 4.663092 4.678778 3.815436 2.384124 18 C 4.847799 5.426174 5.058392 4.340417 2.785649 19 C 4.741970 5.335278 4.410791 3.855618 2.433616 20 C 4.282417 4.464680 3.141439 2.575060 1.390604 21 C 5.592756 4.603354 2.497442 1.472522 2.425417 22 C 6.770791 5.501938 3.562968 2.556026 3.608964 23 C 8.786020 7.184750 5.606674 4.706807 5.825929 24 C 8.968064 7.606337 5.666943 4.772798 5.748174 25 C 10.324671 9.031848 6.987475 6.140734 7.022879 26 C 11.442088 10.006125 8.098160 7.267250 8.223399 27 C 12.700819 11.326663 9.333764 8.525220 9.418233 28 C 12.948108 11.755964 9.596194 8.809801 9.573120 29 C 11.978231 10.945869 8.685512 7.912896 8.569990 30 C 10.639245 9.576092 7.346320 6.542738 7.242260 31 C 14.317995 13.163543 10.968465 10.203218 10.926074 32 H 1.077335 3.125969 4.441443 5.199539 4.728759 33 H 3.142880 1.075933 2.840743 3.308823 3.995760 34 H 4.282108 3.495288 3.790393 2.785244 2.174722 35 H 5.598797 6.358744 6.126812 5.422442 3.867315 36 H 5.844247 5.198172 2.903766 2.187073 2.666865 37 H 9.624071 7.911682 6.513326 5.650287 6.786145 38 H 11.426893 9.846743 8.134384 7.308614 8.355211 39 H 13.573567 12.114423 10.208663 9.407718 10.344268 40 H 12.357067 11.479123 9.141022 8.408391 8.944434 41 H 9.923944 9.025096 6.717561 5.936744 6.512911 42 H 3.739528 3.331358 1.083224 2.176254 2.843717 43 H 4.119797 2.786503 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550702 4.677725 4.974499 4.273515 2.991215 22 C 4.497210 5.667527 6.084632 5.491586 4.283302 23 C 6.433447 7.632065 8.226978 7.791538 6.642431 24 C 6.547995 7.637598 8.002289 7.396745 6.291635 25 C 7.853334 8.855834 9.102860 8.433915 7.407384 26 C 8.964080 10.004516 10.345981 9.747416 8.710722 27 C 10.189041 11.167669 11.419655 10.775172 9.795622 28 C 10.430978 11.308469 11.391164 10.650543 9.754432 29 C 9.500119 10.312213 10.280142 9.467315 8.615189 30 C 8.177336 9.045239 9.079716 8.286937 7.365946 31 C 11.789939 12.620299 12.642752 11.881126 11.038014 32 H 4.729232 4.848762 5.041814 5.011857 4.815542 33 H 4.036449 5.143749 6.065114 6.030920 5.070604 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948716 4.855135 4.842916 3.902199 2.688039 37 H 7.290113 8.496610 9.169826 8.804048 7.668150 38 H 8.999365 10.108085 10.586725 10.078862 8.998281 39 H 11.063573 12.066971 12.379546 11.778180 10.786654 40 H 9.919652 10.634323 10.463407 9.584556 8.825385 41 H 7.519205 8.317542 8.238560 7.371681 6.491839 42 H 4.060299 5.003693 5.087462 4.185638 2.943758 43 H 4.395974 5.619329 6.096596 5.470389 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792430 3.598290 2.551851 1.467538 0.000000 26 C 6.004180 4.716136 3.012332 2.499826 1.397100 27 C 7.200494 5.971301 4.393824 3.765317 2.413226 28 C 7.394432 6.315386 5.204326 4.250429 2.783114 29 C 6.455592 5.537948 4.960781 3.745437 2.413816 30 C 5.092611 4.157582 3.789333 2.470634 1.398124 31 C 8.773063 7.727935 6.606959 5.678413 4.211122 32 H 6.503656 7.732524 9.807535 9.938760 11.272442 33 H 4.631631 5.287277 6.662882 7.261676 8.710589 34 H 3.879964 4.602661 6.243942 6.587558 7.955473 35 H 6.012228 7.084227 9.178124 8.922910 9.965457 36 H 1.080704 2.083065 4.441432 3.854081 4.912416 37 H 4.818310 3.473108 1.077488 2.232654 2.933936 38 H 6.183196 4.826873 2.704196 2.736410 2.159553 39 H 8.131416 6.855859 5.044654 4.638417 3.393148 40 H 6.937092 6.179307 5.903194 4.610611 3.394477 41 H 4.466055 3.771741 4.062183 2.659465 2.142663 42 H 2.683857 3.863077 6.046909 5.865850 7.061312 43 H 2.811376 3.521796 5.224714 5.426342 6.748054 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423535 13.663364 13.857824 12.841814 11.519269 33 H 9.571736 10.922366 11.468961 10.768542 9.397755 34 H 8.950854 10.230301 10.611997 9.794535 8.452739 35 H 11.205037 12.235154 12.155562 11.027883 9.879928 36 H 6.234440 7.305033 7.293899 6.206735 4.909735 37 H 2.874395 4.204697 5.250115 5.291918 4.306345 38 H 1.080104 2.124025 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256104 9.406234 9.520419 8.510182 7.224787 43 H 7.745621 8.999762 9.366543 8.566508 7.241159 31 32 33 34 35 31 C 0.000000 32 H 15.211905 0.000000 33 H 12.888573 4.154640 0.000000 34 H 11.997306 5.009410 3.572255 0.000000 35 H 13.365385 5.625238 7.019788 4.248423 0.000000 36 H 8.610299 6.655278 5.400994 4.512645 5.829791 37 H 6.580145 10.663072 7.284527 6.992194 10.106252 38 H 4.566832 12.441869 9.307482 8.857443 11.472541 39 H 2.665477 14.556783 11.644472 11.036666 13.196270 40 H 2.667042 13.167240 11.389163 10.313654 11.154571 41 H 4.582822 10.756412 8.957260 7.908349 9.025037 42 H 10.843715 4.579111 3.826537 4.525509 6.120840 43 H 10.742678 5.144391 2.779159 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585169 2.201497 0.000000 39 H 8.301857 4.644657 2.446031 0.000000 40 H 6.531424 6.313596 4.946141 4.292323 0.000000 41 H 4.104432 4.788719 4.288762 4.944385 2.472119 42 H 2.671297 7.015215 8.421331 10.333213 8.852940 43 H 3.371087 6.043240 7.693384 9.814040 9.103049 41 42 43 41 H 0.000000 42 H 6.493634 0.000000 43 H 6.735262 1.779717 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): 0.3356621 0.0584122 0.0556087 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 2821.9891512775 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 = 2821.9539611540 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= 0.000010 -0.000006 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2312 1545. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2959 850. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 2 cycles NFock= 2 Conv=0.82D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001180 -0.000000234 -0.000000685 2 9 -0.000001755 0.000002876 0.000000611 3 9 0.000001040 -0.000000028 0.000000396 4 8 -0.000001619 0.000000077 -0.000000585 5 1 -0.000001770 0.000000696 -0.000000364 6 7 -0.000002441 -0.000000441 -0.000001169 7 7 -0.000000844 -0.000000698 -0.000000568 8 7 -0.000001234 -0.000000766 -0.000000868 9 7 0.000000646 -0.000000203 -0.000000002 10 7 0.000003625 -0.000000746 0.000001094 11 6 -0.000001592 -0.000000396 -0.000000808 12 6 -0.000002178 -0.000000608 -0.000001054 13 6 -0.000000645 -0.000000964 -0.000000701 14 6 -0.000000688 -0.000000028 -0.000000291 15 6 -0.000000536 0.000000840 0.000000112 16 6 -0.000001197 0.000001468 0.000000238 17 6 -0.000001008 0.000002273 0.000000589 18 6 -0.000000051 0.000002392 0.000001027 19 6 0.000000566 0.000001044 0.000000886 20 6 0.000000255 0.000000885 0.000000366 21 6 0.000000043 -0.000000169 -0.000000114 22 6 -0.000000112 -0.000000238 -0.000000108 23 6 -0.000000637 -0.000000459 -0.000000372 24 6 0.000000335 -0.000000364 0.000000014 25 6 0.000001028 -0.000000427 0.000000209 26 6 0.000000760 -0.000000656 0.000000123 27 6 0.000001423 -0.000000520 0.000000300 28 6 0.000002364 -0.000000593 0.000000717 29 6 0.000002626 -0.000000576 0.000000923 30 6 0.000001969 -0.000000329 0.000000600 31 6 0.000003142 -0.000000788 0.000000629 32 1 -0.000001535 -0.000000280 -0.000000724 33 1 -0.000002635 -0.000000721 -0.000001337 34 1 -0.000001932 0.000001507 -0.000000067 35 1 -0.000000028 0.000002793 0.000001257 36 1 0.000000761 -0.000000204 0.000000208 37 1 -0.000001036 -0.000000495 -0.000000535 38 1 0.000000070 -0.000000687 -0.000000295 39 1 0.000001254 -0.000000791 0.000000091 40 1 0.000003384 -0.000000453 0.000001080 41 1 0.000002180 -0.000000304 0.000000683 42 1 0.000000073 -0.000001193 -0.000000498 43 1 -0.000000889 -0.000001491 -0.000001008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003625 RMS 0.000001161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000253 RMS 0.000000043 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 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 41 Trust test= 0.00D+00 RLast= 2.14D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 ITU= 0 Eigenvalues --- 0.00093 0.00351 0.00513 0.00610 0.01001 Eigenvalues --- 0.01169 0.01356 0.01509 0.01617 0.01839 Eigenvalues --- 0.01856 0.01874 0.01960 0.02071 0.02118 Eigenvalues --- 0.02124 0.02151 0.02183 0.02188 0.02223 Eigenvalues --- 0.02226 0.02235 0.02250 0.02254 0.02259 Eigenvalues --- 0.02307 0.02358 0.02475 0.02494 0.02501 Eigenvalues --- 0.02654 0.02782 0.03681 0.04675 0.05422 Eigenvalues --- 0.05551 0.06411 0.06486 0.07103 0.07376 Eigenvalues --- 0.07962 0.08361 0.09138 0.11944 0.12694 Eigenvalues --- 0.14490 0.15730 0.15879 0.15971 0.15987 Eigenvalues --- 0.16005 0.16007 0.16014 0.16059 0.16080 Eigenvalues --- 0.16126 0.16587 0.19830 0.21848 0.22098 Eigenvalues --- 0.22718 0.23004 0.23078 0.23647 0.23789 Eigenvalues --- 0.23914 0.24304 0.24678 0.24896 0.25045 Eigenvalues --- 0.25109 0.25665 0.25755 0.25865 0.26619 Eigenvalues --- 0.28448 0.28952 0.32941 0.34042 0.34666 Eigenvalues --- 0.34914 0.35389 0.35532 0.35784 0.35843 Eigenvalues --- 0.35876 0.35931 0.35951 0.36122 0.36245 Eigenvalues --- 0.36374 0.36484 0.36801 0.38256 0.40632 Eigenvalues --- 0.41233 0.41484 0.41993 0.42260 0.42968 Eigenvalues --- 0.43898 0.45437 0.45750 0.46235 0.46718 Eigenvalues --- 0.47057 0.47230 0.47524 0.48809 0.49921 Eigenvalues --- 0.50104 0.51908 0.52209 0.52539 0.53560 Eigenvalues --- 0.54062 0.54896 0.55673 0.56861 0.57826 Eigenvalues --- 0.60530 0.67785 1.28860 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-1.74619036D-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= 9.27829976D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004383 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 3.33857 0.00000 0.00000 0.00000 0.00000 3.33857 R2 3.16845 0.00000 0.00000 0.00000 0.00000 3.16845 R3 2.54961 0.00000 0.00000 -0.00000 -0.00000 2.54961 R4 2.60348 0.00000 0.00000 -0.00000 -0.00000 2.60348 R5 1.82366 0.00000 0.00000 0.00000 0.00000 1.82366 R6 2.66043 0.00000 0.00000 -0.00000 -0.00000 2.66043 R7 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R8 2.49036 0.00000 0.00000 -0.00000 -0.00000 2.49036 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48893 0.00000 0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 -0.00000 0.00000 0.00000 0.00000 2.53972 R12 2.71945 -0.00000 0.00000 -0.00000 -0.00000 2.71945 R13 2.53348 0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.51833 0.00000 0.00000 0.00000 0.00000 2.51833 R15 2.19015 0.00000 0.00000 0.00000 0.00000 2.19015 R16 2.03587 0.00000 0.00000 0.00000 0.00000 2.03587 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92227 -0.00000 0.00000 0.00000 0.00000 2.92227 R19 2.04700 -0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05588 0.00000 0.00000 0.00000 0.00000 2.05588 R21 2.93882 0.00000 0.00000 0.00000 0.00000 2.93882 R22 2.78266 -0.00000 0.00000 -0.00000 -0.00000 2.78266 R23 2.63450 -0.00000 0.00000 -0.00000 -0.00000 2.63450 R24 2.62786 -0.00000 0.00000 -0.00000 -0.00000 2.62786 R25 2.61310 0.00000 0.00000 0.00000 0.00000 2.61310 R26 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R27 2.63003 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R28 2.61775 -0.00000 0.00000 -0.00000 -0.00000 2.61775 R29 2.05252 -0.00000 0.00000 -0.00000 -0.00000 2.05252 R30 2.58171 -0.00000 0.00000 -0.00000 -0.00000 2.58171 R31 2.60113 0.00000 0.00000 -0.00000 -0.00000 2.60113 R32 2.04223 -0.00000 0.00000 -0.00000 -0.00000 2.04223 R33 2.65333 0.00000 0.00000 -0.00000 -0.00000 2.65333 R34 2.03616 0.00000 0.00000 0.00000 0.00000 2.03616 R35 2.77325 0.00000 0.00000 0.00000 0.00000 2.77325 R36 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R37 2.64207 0.00000 0.00000 -0.00000 -0.00000 2.64207 R38 2.61230 0.00000 0.00000 -0.00000 -0.00000 2.61230 R39 2.04110 0.00000 0.00000 0.00000 0.00000 2.04110 R40 2.64058 -0.00000 0.00000 -0.00000 -0.00000 2.64058 R41 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R42 2.64229 -0.00000 0.00000 -0.00000 -0.00000 2.64229 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R45 2.04086 -0.00000 0.00000 -0.00000 -0.00000 2.04086 R46 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 A1 1.55281 0.00000 0.00000 -0.00000 -0.00000 1.55281 A2 1.90712 0.00000 0.00000 -0.00000 -0.00000 1.90712 A3 1.78887 -0.00000 0.00000 -0.00000 -0.00000 1.78887 A4 1.78510 0.00000 0.00000 -0.00000 -0.00000 1.78510 A5 1.91589 0.00000 0.00000 -0.00000 -0.00000 1.91589 A6 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A7 2.25339 -0.00000 0.00000 -0.00000 -0.00000 2.25339 A8 1.95723 0.00000 0.00000 -0.00000 -0.00000 1.95723 A9 2.01034 -0.00000 0.00000 0.00000 0.00000 2.01034 A10 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 0.00000 0.00000 -0.00000 -0.00000 2.12192 A12 1.92446 0.00000 0.00000 0.00000 0.00000 1.92446 A13 2.21970 -0.00000 0.00000 -0.00000 -0.00000 2.21970 A14 2.13902 0.00000 0.00000 0.00000 0.00000 2.13902 A15 1.92989 0.00000 0.00000 0.00000 0.00000 1.92989 A16 1.87877 -0.00000 0.00000 0.00000 0.00000 1.87877 A17 1.91740 -0.00000 0.00000 -0.00000 -0.00000 1.91740 A18 1.92798 -0.00000 0.00000 -0.00000 -0.00000 1.92798 A19 1.88826 -0.00000 0.00000 -0.00000 -0.00000 1.88826 A20 1.92181 0.00000 0.00000 0.00000 0.00000 1.92181 A21 1.83125 -0.00000 0.00000 -0.00000 -0.00000 1.83125 A22 1.95281 0.00000 0.00000 0.00000 0.00000 1.95281 A23 1.95658 -0.00000 0.00000 -0.00000 -0.00000 1.95658 A24 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A25 1.94803 0.00000 0.00000 -0.00000 -0.00000 1.94803 A26 1.85764 0.00000 0.00000 0.00000 0.00000 1.85764 A27 2.09242 0.00000 0.00000 -0.00000 -0.00000 2.09242 A28 2.12566 -0.00000 0.00000 -0.00000 -0.00000 2.12566 A29 2.06198 -0.00000 0.00000 0.00000 0.00000 2.06198 A30 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 A31 2.13967 0.00000 0.00000 0.00000 0.00000 2.13967 A32 2.07712 0.00000 0.00000 -0.00000 -0.00000 2.07712 A33 2.06157 0.00000 0.00000 0.00000 0.00000 2.06157 A34 2.08879 0.00000 0.00000 -0.00000 -0.00000 2.08879 A35 2.13195 -0.00000 0.00000 0.00000 0.00000 2.13195 A36 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A37 2.05453 0.00000 0.00000 0.00000 0.00000 2.05453 A38 2.14004 0.00000 0.00000 0.00000 0.00000 2.14004 A39 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 A40 2.03362 -0.00000 0.00000 0.00000 0.00000 2.03362 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.16342 -0.00000 0.00000 -0.00000 -0.00000 2.16342 A43 2.22609 0.00000 0.00000 -0.00000 -0.00000 2.22609 A44 2.04278 -0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01429 -0.00000 0.00000 -0.00000 -0.00000 2.01429 A46 1.96825 0.00000 0.00000 0.00000 0.00000 1.96825 A47 2.19335 -0.00000 0.00000 -0.00000 -0.00000 2.19335 A48 2.12024 -0.00000 0.00000 -0.00000 -0.00000 2.12024 A49 1.95338 -0.00000 0.00000 -0.00000 -0.00000 1.95338 A50 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A51 2.22961 0.00000 0.00000 -0.00000 -0.00000 2.22961 A52 1.99306 -0.00000 0.00000 0.00000 0.00000 1.99307 A53 2.10157 0.00000 0.00000 0.00000 0.00000 2.10157 A54 2.18851 0.00000 0.00000 -0.00000 -0.00000 2.18851 A55 2.12087 0.00000 0.00000 -0.00000 -0.00000 2.12087 A56 2.07865 0.00000 0.00000 0.00000 0.00000 2.07865 A57 2.08366 -0.00000 0.00000 0.00000 0.00000 2.08367 A58 2.10324 -0.00000 0.00000 -0.00000 -0.00000 2.10324 A59 2.10828 -0.00000 0.00000 -0.00000 -0.00000 2.10828 A60 2.07166 0.00000 0.00000 0.00000 0.00000 2.07166 A61 2.08848 0.00000 0.00000 0.00000 0.00000 2.08848 A62 2.09983 -0.00000 0.00000 -0.00000 -0.00000 2.09983 A63 2.09488 0.00000 0.00000 0.00000 0.00000 2.09488 A64 2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A65 2.09150 -0.00000 0.00000 -0.00000 -0.00000 2.09150 A66 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A67 2.08761 0.00000 0.00000 0.00000 0.00000 2.08761 A68 2.09416 0.00000 0.00000 0.00000 0.00000 2.09416 A69 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A70 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A71 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A73 3.14200 -0.00000 0.00000 -0.00000 -0.00000 3.14200 A74 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00594 -0.00000 0.00000 -0.00000 -0.00000 -0.00594 D2 3.08046 -0.00000 0.00000 -0.00000 -0.00000 3.08045 D3 0.00231 0.00000 0.00000 -0.00000 -0.00000 0.00231 D4 3.13792 0.00000 0.00000 -0.00001 -0.00001 3.13792 D5 -2.84932 -0.00000 0.00000 0.00000 0.00000 -2.84931 D6 -0.76889 -0.00000 0.00000 -0.00000 -0.00000 -0.76889 D7 1.31659 0.00000 0.00000 0.00000 0.00000 1.31659 D8 0.00314 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0.00000 0.00804 D27 -3.08098 0.00000 0.00000 0.00000 0.00000 -3.08097 D28 -0.00635 -0.00000 0.00000 -0.00000 -0.00000 -0.00635 D29 -3.13879 -0.00000 0.00000 -0.00000 -0.00000 -3.13879 D30 1.21141 0.00000 0.00000 -0.00000 -0.00000 1.21141 D31 -0.89141 -0.00000 0.00000 -0.00000 -0.00000 -0.89141 D32 -2.94889 -0.00000 0.00000 -0.00000 -0.00000 -2.94889 D33 -2.99383 0.00000 0.00000 -0.00000 -0.00000 -2.99383 D34 1.18653 0.00000 0.00000 -0.00000 -0.00000 1.18653 D35 -0.87095 0.00000 0.00000 -0.00000 -0.00000 -0.87095 D36 -0.88908 0.00000 0.00000 -0.00000 -0.00000 -0.88908 D37 -2.99190 -0.00000 0.00000 -0.00000 -0.00000 -2.99190 D38 1.23380 -0.00000 0.00000 -0.00000 -0.00000 1.23380 D39 -0.06905 -0.00000 0.00000 -0.00000 -0.00000 -0.06905 D40 -3.12420 0.00000 0.00000 -0.00000 -0.00000 -3.12420 D41 1.95869 -0.00000 0.00000 -0.00000 -0.00000 1.95868 D42 -1.09646 0.00000 0.00000 -0.00000 -0.00000 -1.09646 D43 -2.21183 -0.00000 0.00000 -0.00000 -0.00000 -2.21183 D44 1.01621 0.00000 0.00000 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-3.10158 -0.00000 0.00000 -0.00000 -0.00000 -3.10158 D64 0.08206 0.00000 0.00000 -0.00000 -0.00000 0.08206 D65 0.08592 -0.00000 0.00000 -0.00000 -0.00000 0.08591 D66 -3.01363 0.00000 0.00000 -0.00000 -0.00000 -3.01363 D67 -0.03782 -0.00000 0.00000 0.00000 0.00000 -0.03782 D68 3.05958 -0.00000 0.00000 0.00000 0.00000 3.05958 D69 3.05048 -0.00000 0.00000 -0.00000 -0.00000 3.05048 D70 -0.04363 0.00000 0.00000 0.00000 0.00000 -0.04363 D71 0.08518 0.00000 0.00000 -0.00000 -0.00000 0.08517 D72 -3.11610 -0.00000 0.00000 -0.00001 -0.00001 -3.11610 D73 -3.06508 0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01683 0.00000 0.00000 -0.00000 -0.00000 0.01683 D75 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00174 D76 3.13365 -0.00000 0.00000 -0.00000 -0.00000 3.13365 D77 -3.13333 0.00000 0.00000 0.00001 0.00001 -3.13332 D78 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D79 -3.08871 0.00000 0.00000 0.00007 0.00007 -3.08864 D80 0.05393 0.00000 0.00000 0.00007 0.00007 0.05400 D81 0.06312 0.00000 0.00000 0.00007 0.00007 0.06319 D82 -3.07742 0.00000 0.00000 0.00007 0.00007 -3.07735 D83 -3.13849 -0.00000 0.00000 -0.00000 -0.00000 -3.13849 D84 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D85 0.00205 -0.00000 0.00000 0.00000 0.00000 0.00205 D86 -3.13503 0.00000 0.00000 0.00001 0.00001 -3.13502 D87 3.13865 -0.00000 0.00000 0.00000 0.00000 3.13865 D88 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D89 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D90 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D91 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13655 -0.00000 0.00000 -0.00001 -0.00001 3.13654 D94 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D97 3.13939 -0.00000 0.00000 -0.00000 -0.00000 3.13939 D98 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D106 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000270 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.074212D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232954 5.345029 7.761926 2 9 0 -0.190488 7.364998 1.404090 3 9 0 2.984938 10.101589 4.850515 4 8 0 2.750423 5.900376 5.089304 5 1 0 1.807482 5.708615 5.015867 6 7 0 4.881584 6.221687 1.538589 7 7 0 4.823740 8.230807 2.567288 8 7 0 4.701902 7.230205 3.467413 9 7 0 1.897477 7.717779 8.766771 10 7 0 -0.126095 9.166913 15.928883 11 6 0 4.932440 7.573699 1.431023 12 6 0 4.726883 6.044460 2.835263 13 6 0 4.432857 7.515247 4.852076 14 6 0 2.936196 7.293470 5.171723 15 6 0 2.054725 8.057742 4.143418 16 6 0 1.276311 7.346454 3.231442 17 6 0 0.556299 8.057476 2.289027 18 6 0 0.540362 9.448919 2.264277 19 6 0 1.343795 10.158583 3.141656 20 6 0 2.091789 9.443510 4.033639 21 6 0 2.580953 7.822246 6.499322 22 6 0 2.227430 7.106035 7.620353 23 6 0 1.797204 5.503446 9.373216 24 6 0 1.660087 6.849270 9.749258 25 6 0 1.279785 7.324116 11.084758 26 6 0 1.086552 6.437887 12.147372 27 6 0 0.724889 6.907753 13.396119 28 6 0 0.552459 8.280022 13.595327 29 6 0 0.745328 9.175282 12.538734 30 6 0 1.106424 8.695436 11.294948 31 6 0 0.178064 8.769358 14.883578 32 1 0 5.059837 8.087012 0.492444 33 1 0 4.632954 5.108131 3.356893 34 1 0 1.257838 6.267809 3.199740 35 1 0 -0.142499 9.934066 1.572866 36 1 0 2.587614 8.896362 6.618276 37 1 0 1.651049 4.629207 9.985853 38 1 0 1.220243 5.374671 12.012006 39 1 0 0.576926 6.220023 14.215320 40 1 0 0.611179 10.235017 12.697859 41 1 0 1.257169 9.376945 10.471251 42 1 0 4.710498 8.546171 5.035063 43 1 0 5.017445 6.852181 5.486255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097564 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214524 0.000000 5 H 2.802510 4.447518 4.551040 0.965040 0.000000 6 N 6.820094 5.201073 5.442404 4.153632 4.669561 7 N 6.482603 5.219687 3.477663 4.011248 4.631932 8 N 5.300229 5.311398 3.620191 2.864829 3.618095 9 N 2.598500 7.661143 4.711919 4.189777 4.256068 10 N 9.320466 14.636278 11.544799 11.680800 11.610016 11 C 7.234260 5.127248 4.677170 4.576486 5.108327 12 C 5.566048 5.288914 4.853443 3.001308 3.659334 13 C 4.244601 5.769445 2.964058 2.344071 3.191134 14 C 3.316643 4.896562 2.826851 1.407840 1.951935 15 C 4.525945 3.608988 2.354272 2.456200 2.518073 16 C 5.044418 2.343301 3.623751 2.777732 2.479683 17 C 6.334127 1.349196 4.078959 4.160386 3.810284 18 C 7.066182 2.369977 3.618088 5.045523 4.813181 19 C 6.731107 3.630052 2.369978 4.889198 4.850761 20 C 5.542346 4.055062 1.377704 3.755266 3.872343 21 C 2.802119 5.818191 2.842038 2.389655 2.695613 22 C 1.766697 6.674976 4.149598 2.851902 2.985379 23 C 1.676672 8.421594 6.558083 4.406595 4.362189 24 C 2.557422 8.563435 6.027478 4.878975 4.871120 25 C 3.983281 9.791767 7.034749 6.335241 6.302360 26 C 4.662694 10.858566 8.382762 7.271431 7.204855 27 C 6.038253 12.035603 9.398711 8.609342 8.534552 28 C 6.742909 12.248082 9.257797 9.101989 9.044024 29 C 6.300934 11.319592 8.061179 8.380896 8.351017 30 C 4.997654 10.063852 6.858339 7.001794 6.988522 31 C 8.164957 13.557457 10.503130 10.525012 10.459200 32 H 8.267714 5.377575 5.230345 5.589802 6.057717 33 H 5.021995 5.672079 5.466397 2.678213 3.331076 34 H 4.755619 2.554570 4.517278 2.435830 1.978161 35 H 8.062661 2.575053 4.533422 6.083172 5.788878 36 H 3.747757 6.103332 2.176102 3.367520 3.652129 37 H 2.407668 9.193610 7.622200 5.176938 5.088257 38 H 4.369170 10.884826 8.760414 7.109263 7.028680 39 H 6.719698 12.885166 10.419437 9.386716 9.295470 40 H 7.134814 11.680278 8.199594 9.014188 8.996247 41 H 4.954689 9.399843 5.924776 6.578882 6.597022 42 H 4.880708 6.212793 2.330438 3.293185 4.059507 43 H 3.899176 6.636989 3.885088 2.490561 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961770 6.874576 6.015456 0.000000 10 N 15.518755 14.279683 13.503652 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940085 15.437456 12 C 1.317841 2.204837 1.343961 6.781468 14.308877 13 C 3.585227 2.425917 1.439071 4.668404 12.091637 14 C 4.258276 3.350299 2.454871 3.766078 11.340366 15 C 4.259971 3.190858 2.854705 4.638501 12.036753 16 C 4.138701 3.715836 3.435676 5.582436 12.903713 17 C 4.758295 4.280015 4.388507 6.623845 13.701904 18 C 5.457825 4.463512 4.867098 6.864476 13.683755 19 C 5.530363 4.019481 4.467482 6.156785 12.909576 20 C 4.938459 3.329322 3.468720 5.041670 12.103402 21 C 5.697680 4.545097 3.747187 2.370522 9.902164 22 C 6.694359 5.791321 4.835839 1.340662 8.877948 23 C 8.450482 7.932154 6.804225 2.298064 7.752215 24 C 8.842340 7.968565 6.989944 1.332645 6.837374 25 C 10.262438 9.269789 8.351266 2.430962 5.370097 26 C 11.269218 10.438349 9.436112 3.704617 4.818498 27 C 12.583712 11.653953 10.700458 4.843756 3.498981 28 C 12.974706 11.826407 10.995210 5.043823 2.586985 29 C 12.117570 10.814583 10.085963 4.204696 3.500365 30 C 10.749782 9.497703 8.737544 2.823696 4.818168 31 C 14.377150 13.174343 12.375900 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865739 16.320040 33 H 2.146638 3.226606 2.126069 6.599990 14.041979 34 H 3.986613 4.119346 3.586005 5.788210 13.128257 35 H 6.246946 5.343547 5.862456 7.799083 14.376509 36 H 6.182184 4.674796 4.144180 2.545855 9.701795 37 H 9.183061 8.835870 7.652644 3.329590 7.685611 38 H 11.127233 10.504541 9.411430 4.059600 5.615661 39 H 13.387666 12.560069 11.556531 5.802915 3.480617 40 H 12.604462 11.153070 10.533947 4.841952 3.481944 41 H 10.143198 8.746810 8.094962 2.463347 5.634117 42 H 4.202122 2.490420 2.046795 4.746047 11.935378 43 H 4.000006 3.233960 2.078026 4.609256 11.868549 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249277 3.197754 1.546400 0.000000 15 C 3.984046 3.592353 2.540080 1.555157 0.000000 16 C 4.081719 3.709258 3.552285 2.553961 1.394116 17 C 4.485624 4.663087 4.678775 3.815436 2.384124 18 C 4.847794 5.426170 5.058390 4.340417 2.785649 19 C 4.741968 5.335276 4.410790 3.855617 2.433615 20 C 4.282418 4.464680 3.141439 2.575060 1.390604 21 C 5.592756 4.603353 2.497442 1.472522 2.425419 22 C 6.770789 5.501935 3.562964 2.556026 3.608968 23 C 8.786016 7.184743 5.606667 4.706807 5.825936 24 C 8.968061 7.606331 5.666936 4.772797 5.748181 25 C 10.324668 9.031842 6.987468 6.140734 7.022887 26 C 11.442074 10.006106 8.098135 7.267247 8.223416 27 C 12.700807 11.326646 9.333742 8.525218 9.418249 28 C 12.948106 11.755958 9.596187 8.809802 9.573130 29 C 11.978239 10.945874 8.685522 7.912899 8.569991 30 C 10.639254 9.576099 7.346332 6.542741 7.242259 31 C 14.317993 13.163537 10.968458 10.203218 10.926083 32 H 1.077335 3.125969 4.441443 5.199539 4.728759 33 H 3.142880 1.075933 2.840743 3.308822 3.995759 34 H 4.282103 3.495282 3.790390 2.785243 2.174722 35 H 5.598791 6.358739 6.126809 5.422442 3.867315 36 H 5.844248 5.198173 2.903766 2.187073 2.666866 37 H 9.624068 7.911677 6.513321 5.650288 6.786152 38 H 11.426869 9.846712 8.134343 7.308608 8.355232 39 H 13.573548 12.114399 10.208631 9.407715 10.344289 40 H 12.357083 11.479136 9.141043 8.408396 8.944429 41 H 9.923963 9.025113 6.717591 5.936750 6.512900 42 H 3.739528 3.331359 1.083224 2.176255 2.843717 43 H 4.119796 2.786503 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814371 2.400370 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550705 4.677728 4.974503 4.273518 2.991216 22 C 4.497217 5.667535 6.084640 5.491592 4.283305 23 C 6.433458 7.632080 8.226993 7.791548 6.642437 24 C 6.548007 7.637614 8.002305 7.396756 6.291641 25 C 7.853348 8.855853 9.102879 8.433930 7.407392 26 C 8.964112 10.004559 10.346023 9.747444 8.710737 27 C 10.189071 11.167712 11.419697 10.775201 9.795637 28 C 10.430993 11.308491 11.391188 10.650561 9.754442 29 C 9.500117 10.312212 10.280144 9.467319 8.615193 30 C 8.177331 9.045234 9.079713 8.286937 7.365947 31 C 11.789956 12.620323 12.642777 11.881145 11.038025 32 H 4.729229 4.848757 5.041809 5.011856 4.815544 33 H 4.036445 5.143744 6.065110 6.030917 5.070604 34 H 1.079269 2.127079 3.392539 3.892157 3.387615 35 H 3.385208 2.126686 1.086147 2.172690 3.359776 36 H 3.948718 4.855138 4.842919 3.902201 2.688041 37 H 7.290125 8.496625 9.169841 8.804058 7.668157 38 H 8.999409 10.108145 10.586782 10.078898 8.998299 39 H 11.063614 12.067027 12.379602 11.778217 10.786673 40 H 9.919639 10.634307 10.463393 9.584549 8.825383 41 H 7.519181 8.317512 8.238532 7.371664 6.491831 42 H 4.060297 5.003690 5.087460 4.185636 2.943757 43 H 4.395973 5.619327 6.096595 5.470388 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792431 3.598290 2.551850 1.467539 0.000000 26 C 6.004178 4.716135 3.012332 2.499826 1.397101 27 C 7.200491 5.971300 4.393824 3.765317 2.413226 28 C 7.394433 6.315386 5.204324 4.250429 2.783113 29 C 6.455596 5.537949 4.960779 3.745436 2.413816 30 C 5.092615 4.157584 3.789331 2.470634 1.398124 31 C 8.773063 7.727935 6.606957 5.678413 4.211121 32 H 6.503657 7.732524 9.807533 9.938758 11.272441 33 H 4.631629 5.287273 6.662874 7.261668 8.710581 34 H 3.879967 4.602667 6.243954 6.587570 7.955487 35 H 6.012233 7.084237 9.178142 8.922929 9.965481 36 H 1.080704 2.083065 4.441432 3.854081 4.912416 37 H 4.818311 3.473109 1.077488 2.232653 2.933933 38 H 6.183190 4.826869 2.704197 2.736409 2.159553 39 H 8.131413 6.855857 5.044654 4.638416 3.393148 40 H 6.937098 6.179309 5.903191 4.610611 3.394476 41 H 4.466062 3.771744 4.062180 2.659465 2.142663 42 H 2.683856 3.863074 6.046902 5.865843 7.061304 43 H 2.811374 3.521789 5.224702 5.426330 6.748041 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398241 0.000000 30 C 2.413203 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444815 1.428009 2.446397 3.707503 32 H 12.423524 13.663354 13.857823 12.841823 11.519278 33 H 9.571715 10.922347 11.468953 10.768545 9.397760 34 H 8.950887 10.230333 10.612012 9.794533 8.452733 35 H 11.205089 12.235205 12.155592 11.027885 9.879924 36 H 6.234436 7.305030 7.293900 6.206741 4.909742 37 H 2.874394 4.204695 5.250110 5.291912 4.306340 38 H 1.080104 2.124025 3.375486 3.866217 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256075 9.406208 9.520412 8.510195 7.224804 43 H 7.745582 8.999726 9.366530 8.566518 7.241173 31 32 33 34 35 31 C 0.000000 32 H 15.211904 0.000000 33 H 12.888564 4.154640 0.000000 34 H 11.997321 5.009406 3.572249 0.000000 35 H 13.365417 5.625231 7.019783 4.248423 0.000000 36 H 8.610301 6.655280 5.400993 4.512647 5.829795 37 H 6.580140 10.663070 7.284520 6.992207 10.106270 38 H 4.566832 12.441848 9.307450 8.857490 11.472611 39 H 2.665477 14.556767 11.644445 11.036708 13.196338 40 H 2.667042 13.167256 11.389173 10.313640 11.154554 41 H 4.582822 10.756431 8.957275 7.908324 9.025005 42 H 10.843708 4.579111 3.826538 4.525506 6.120837 43 H 10.742665 5.144391 2.779159 4.438951 7.172005 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585160 2.201501 0.000000 39 H 8.301852 4.644656 2.446032 0.000000 40 H 6.531433 6.313589 4.946141 4.292323 0.000000 41 H 4.104444 4.788712 4.288762 4.944385 2.472119 42 H 2.671297 7.015209 8.421284 10.333175 8.852968 43 H 3.371086 6.043229 7.693322 9.813991 9.103076 41 42 43 41 H 0.000000 42 H 6.493674 0.000000 43 H 6.735302 1.779717 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): 0.3356628 0.0584122 0.0556086 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 2821.9889666802 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 = 2821.9537765539 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= -0.000065 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3199. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1986 722. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3199. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 2344 2147. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.70D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001262 -0.000000254 -0.000000413 2 9 -0.000001728 0.000002872 0.000000621 3 9 0.000001090 0.000000010 0.000000456 4 8 -0.000001650 0.000000013 -0.000000642 5 1 -0.000001731 0.000000702 -0.000000334 6 7 -0.000002433 -0.000000380 -0.000001150 7 7 -0.000000838 -0.000000614 -0.000000650 8 7 -0.000001274 -0.000000839 -0.000000870 9 7 0.000000609 -0.000000352 0.000000184 10 7 0.000003642 -0.000000760 0.000001038 11 6 -0.000001591 -0.000000436 -0.000000836 12 6 -0.000002160 -0.000000654 -0.000001091 13 6 -0.000000702 -0.000000979 -0.000000586 14 6 -0.000000685 0.000000008 -0.000000346 15 6 -0.000000377 0.000000523 0.000000280 16 6 -0.000001246 0.000001546 0.000000104 17 6 -0.000001060 0.000002142 0.000000581 18 6 -0.000000226 0.000002030 0.000000871 19 6 0.000000581 0.000001855 0.000000888 20 6 0.000000368 0.000000686 0.000000461 21 6 0.000000027 -0.000000144 -0.000000080 22 6 -0.000000116 -0.000000263 -0.000000088 23 6 -0.000000578 -0.000000279 -0.000000546 24 6 0.000000348 -0.000000446 0.000000021 25 6 0.000001031 -0.000000484 0.000000150 26 6 0.000000810 -0.000000593 -0.000000110 27 6 0.000001431 -0.000000833 0.000000217 28 6 0.000002410 -0.000000653 0.000000578 29 6 0.000002705 -0.000000352 0.000000699 30 6 0.000002011 -0.000000506 0.000000522 31 6 0.000003002 -0.000000622 0.000001105 32 1 -0.000001547 -0.000000281 -0.000000711 33 1 -0.000002645 -0.000000698 -0.000001321 34 1 -0.000001932 0.000001506 -0.000000026 35 1 -0.000000054 0.000002821 0.000001247 36 1 0.000000731 -0.000000178 0.000000201 37 1 -0.000001007 -0.000000361 -0.000000658 38 1 0.000000009 -0.000000610 -0.000000257 39 1 0.000001209 -0.000000798 0.000000137 40 1 0.000003401 -0.000000414 0.000001124 41 1 0.000002206 -0.000000291 0.000000739 42 1 0.000000099 -0.000001157 -0.000000510 43 1 -0.000000877 -0.000001481 -0.000000999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003642 RMS 0.000001163 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 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 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 42 DE= 2.73D-11 DEPred=-1.07D-11 R=-2.54D+00 Trust test=-2.54D+00 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 ITU= 1 0 Eigenvalues --- 0.00090 0.00323 0.00507 0.00615 0.01011 Eigenvalues --- 0.01169 0.01354 0.01515 0.01616 0.01839 Eigenvalues --- 0.01861 0.01879 0.01941 0.02076 0.02118 Eigenvalues --- 0.02124 0.02168 0.02183 0.02188 0.02223 Eigenvalues --- 0.02226 0.02236 0.02252 0.02254 0.02260 Eigenvalues --- 0.02312 0.02358 0.02477 0.02497 0.02502 Eigenvalues --- 0.02657 0.02788 0.03690 0.04670 0.05428 Eigenvalues --- 0.05552 0.06404 0.06492 0.07110 0.07416 Eigenvalues --- 0.07968 0.08362 0.09141 0.11984 0.12711 Eigenvalues --- 0.14626 0.15739 0.15892 0.15968 0.15989 Eigenvalues --- 0.16005 0.16006 0.16014 0.16059 0.16084 Eigenvalues --- 0.16128 0.16601 0.19820 0.21908 0.22127 Eigenvalues --- 0.22725 0.23006 0.23070 0.23654 0.23795 Eigenvalues --- 0.23936 0.24332 0.24692 0.24902 0.25049 Eigenvalues --- 0.25106 0.25679 0.25779 0.25868 0.26646 Eigenvalues --- 0.28452 0.28996 0.32960 0.34014 0.34733 Eigenvalues --- 0.34915 0.35382 0.35532 0.35791 0.35842 Eigenvalues --- 0.35876 0.35929 0.35954 0.36125 0.36263 Eigenvalues --- 0.36376 0.36483 0.36795 0.38249 0.40684 Eigenvalues --- 0.41215 0.41521 0.42087 0.42270 0.42968 Eigenvalues --- 0.43912 0.45422 0.45763 0.46247 0.46722 Eigenvalues --- 0.47059 0.47217 0.47521 0.48790 0.49909 Eigenvalues --- 0.50095 0.52037 0.52193 0.52544 0.53569 Eigenvalues --- 0.54038 0.54895 0.55640 0.56890 0.57794 Eigenvalues --- 0.60514 0.67639 1.28860 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-3.94812916D-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: 0.35718 0.64282 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002768 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 3.33857 -0.00000 -0.00000 0.00000 -0.00000 3.33857 R2 3.16845 -0.00000 -0.00000 0.00000 -0.00000 3.16845 R3 2.54961 0.00000 0.00000 0.00000 0.00000 2.54961 R4 2.60348 0.00000 0.00000 0.00000 0.00000 2.60348 R5 1.82366 -0.00000 -0.00000 -0.00000 -0.00000 1.82366 R6 2.66043 0.00000 0.00000 0.00000 0.00000 2.66043 R7 2.56481 -0.00000 -0.00000 0.00000 -0.00000 2.56481 R8 2.49036 0.00000 0.00000 0.00000 0.00000 2.49036 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48893 0.00000 0.00000 0.00000 0.00000 2.48893 R11 2.53972 -0.00000 -0.00000 -0.00000 -0.00000 2.53972 R12 2.71945 0.00000 0.00000 0.00000 0.00000 2.71945 R13 2.53348 -0.00000 -0.00000 -0.00000 -0.00000 2.53348 R14 2.51833 -0.00000 -0.00000 0.00000 0.00000 2.51833 R15 2.19015 -0.00000 -0.00000 0.00000 0.00000 2.19015 R16 2.03587 -0.00000 -0.00000 0.00000 -0.00000 2.03587 R17 2.03322 -0.00000 -0.00000 0.00000 -0.00000 2.03322 R18 2.92227 -0.00000 -0.00000 -0.00000 -0.00000 2.92227 R19 2.04700 0.00000 -0.00000 0.00000 -0.00000 2.04700 R20 2.05588 0.00000 -0.00000 0.00000 -0.00000 2.05588 R21 2.93882 -0.00000 -0.00000 -0.00000 -0.00000 2.93882 R22 2.78266 0.00000 0.00000 -0.00000 0.00000 2.78266 R23 2.63450 0.00000 0.00000 -0.00000 0.00000 2.63450 R24 2.62786 0.00000 0.00000 0.00000 0.00000 2.62786 R25 2.61310 -0.00000 -0.00000 0.00000 -0.00000 2.61310 R26 2.03952 0.00000 0.00000 -0.00000 0.00000 2.03952 R27 2.63003 0.00000 0.00000 -0.00000 0.00000 2.63003 R28 2.61775 0.00000 0.00000 -0.00000 0.00000 2.61775 R29 2.05252 0.00000 0.00000 -0.00000 0.00000 2.05252 R30 2.58171 0.00000 0.00000 -0.00000 0.00000 2.58171 R31 2.60113 0.00000 0.00000 0.00000 0.00000 2.60113 R32 2.04223 0.00000 0.00000 0.00000 0.00000 2.04223 R33 2.65333 -0.00000 0.00000 0.00000 0.00000 2.65333 R34 2.03616 -0.00000 -0.00000 0.00000 -0.00000 2.03616 R35 2.77325 -0.00000 -0.00000 0.00000 -0.00000 2.77325 R36 2.64014 -0.00000 -0.00000 0.00000 -0.00000 2.64014 R37 2.64207 -0.00000 0.00000 0.00000 0.00000 2.64207 R38 2.61230 0.00000 0.00000 0.00000 0.00000 2.61230 R39 2.04110 -0.00000 -0.00000 0.00000 -0.00000 2.04110 R40 2.64058 0.00000 0.00000 -0.00000 0.00000 2.64058 R41 2.04052 0.00000 0.00000 -0.00000 0.00000 2.04052 R42 2.64229 0.00000 0.00000 -0.00000 0.00000 2.64229 R43 2.69855 0.00000 0.00000 -0.00000 0.00000 2.69855 R44 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R45 2.04086 0.00000 0.00000 -0.00000 -0.00000 2.04086 R46 2.04025 -0.00000 -0.00000 0.00000 -0.00000 2.04025 A1 1.55281 -0.00000 0.00000 -0.00000 0.00000 1.55281 A2 1.90712 0.00000 0.00000 -0.00000 -0.00000 1.90712 A3 1.78887 0.00000 0.00000 -0.00000 -0.00000 1.78887 A4 1.78510 0.00000 0.00000 0.00000 0.00000 1.78510 A5 1.91589 -0.00000 0.00000 0.00000 0.00000 1.91589 A6 2.10724 0.00000 -0.00000 -0.00000 -0.00000 2.10724 A7 2.25339 -0.00000 0.00000 0.00000 0.00000 2.25339 A8 1.95723 -0.00000 0.00000 0.00000 0.00000 1.95723 A9 2.01034 -0.00000 -0.00000 -0.00000 -0.00000 2.01034 A10 2.15090 0.00000 -0.00000 -0.00000 -0.00000 2.15090 A11 2.12192 0.00000 0.00000 0.00000 0.00000 2.12192 A12 1.92446 -0.00000 -0.00000 -0.00000 -0.00000 1.92446 A13 2.21970 0.00000 0.00000 0.00000 0.00000 2.21970 A14 2.13902 -0.00000 -0.00000 -0.00000 -0.00000 2.13902 A15 1.92989 -0.00000 -0.00000 0.00000 -0.00000 1.92989 A16 1.87877 -0.00000 -0.00000 -0.00000 -0.00000 1.87877 A17 1.91740 0.00000 0.00000 0.00000 0.00000 1.91740 A18 1.92798 0.00000 0.00000 0.00000 0.00000 1.92798 A19 1.88826 0.00000 0.00000 0.00000 0.00000 1.88826 A20 1.92181 -0.00000 -0.00000 -0.00000 -0.00000 1.92181 A21 1.83125 0.00000 0.00000 -0.00000 -0.00000 1.83125 A22 1.95281 -0.00000 -0.00000 -0.00000 -0.00000 1.95281 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3.13592 0.00000 -0.00000 -0.00000 -0.00000 3.13592 D60 -0.05089 -0.00000 -0.00000 -0.00000 -0.00000 -0.05089 D61 0.05206 -0.00000 -0.00000 -0.00000 -0.00000 0.05206 D62 -3.13475 -0.00000 -0.00000 -0.00000 -0.00000 -3.13475 D63 -3.10158 0.00000 0.00000 0.00000 0.00000 -3.10158 D64 0.08206 0.00000 0.00000 0.00000 0.00000 0.08206 D65 0.08591 0.00000 0.00000 0.00000 0.00000 0.08592 D66 -3.01363 0.00000 0.00000 0.00000 0.00000 -3.01363 D67 -0.03782 -0.00000 -0.00000 -0.00000 -0.00000 -0.03782 D68 3.05958 -0.00000 -0.00000 -0.00000 -0.00000 3.05958 D69 3.05048 0.00000 0.00000 0.00000 0.00000 3.05048 D70 -0.04363 -0.00000 -0.00000 -0.00000 -0.00000 -0.04363 D71 0.08517 -0.00000 0.00000 -0.00000 0.00000 0.08517 D72 -3.11610 -0.00000 0.00000 -0.00000 0.00000 -3.11610 D73 -3.06508 -0.00000 -0.00000 -0.00000 -0.00000 -3.06508 D74 0.01683 -0.00000 0.00000 -0.00000 0.00000 0.01683 D75 0.00174 0.00000 -0.00000 -0.00000 -0.00000 0.00174 D76 3.13365 -0.00000 0.00000 -0.00000 0.00000 3.13365 D77 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-0.00380 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14090 0.00000 -0.00000 0.00000 -0.00000 3.14090 D97 3.13939 0.00000 0.00000 -0.00000 0.00000 3.13939 D98 -0.00194 0.00000 0.00000 -0.00000 0.00000 -0.00194 D99 0.00110 0.00000 0.00000 -0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 -0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 -0.00000 0.00000 -3.14077 D102 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D103 0.00035 -0.00000 -0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 0.00000 -0.00000 0.00000 -0.00000 3.14051 D105 -3.14053 -0.00000 -0.00000 -0.00000 -0.00000 -3.14053 D106 -0.00037 0.00000 -0.00000 0.00000 -0.00000 -0.00037 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=-1.984545D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232972 5.345029 7.761929 2 9 0 -0.190497 7.364978 1.404104 3 9 0 2.984929 10.101590 4.850511 4 8 0 2.750437 5.900376 5.089306 5 1 0 1.807497 5.708610 5.015873 6 7 0 4.881587 6.221697 1.538585 7 7 0 4.823733 8.230817 2.567283 8 7 0 4.701904 7.230215 3.467409 9 7 0 1.897482 7.717778 8.766771 10 7 0 -0.126108 9.166917 15.928876 11 6 0 4.932435 7.573709 1.431017 12 6 0 4.726890 6.044469 2.835259 13 6 0 4.432861 7.515256 4.852073 14 6 0 2.936203 7.293471 5.171723 15 6 0 2.054724 8.057736 4.143420 16 6 0 1.276310 7.346444 3.231449 17 6 0 0.556289 8.057461 2.289036 18 6 0 0.540344 9.448903 2.264286 19 6 0 1.343778 10.158573 3.141660 20 6 0 2.091780 9.443505 4.033640 21 6 0 2.580959 7.822246 6.499322 22 6 0 2.227440 7.106035 7.620354 23 6 0 1.797218 5.503446 9.373218 24 6 0 1.660093 6.849269 9.749258 25 6 0 1.279787 7.324116 11.084757 26 6 0 1.086505 6.437884 12.147359 27 6 0 0.724838 6.907751 13.396105 28 6 0 0.552454 8.280024 13.595324 29 6 0 0.745373 9.175288 12.538742 30 6 0 1.106471 8.695440 11.294958 31 6 0 0.178055 8.769361 14.883573 32 1 0 5.059827 8.087022 0.492438 33 1 0 4.632969 5.108140 3.356890 34 1 0 1.257842 6.267799 3.199749 35 1 0 -0.142523 9.934046 1.572878 36 1 0 2.587615 8.896362 6.618275 37 1 0 1.651070 4.629206 9.985856 38 1 0 1.220157 5.374664 12.011985 39 1 0 0.576836 6.220018 14.215297 40 1 0 0.611260 10.235025 12.697875 41 1 0 1.257254 9.376951 10.471270 42 1 0 4.710497 8.546182 5.035058 43 1 0 5.017455 6.852194 5.486250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097559 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802507 4.447518 4.551040 0.965040 0.000000 6 N 6.820097 5.201078 5.442402 4.153633 4.669563 7 N 6.482605 5.219691 3.477660 4.011248 4.631933 8 N 5.300232 5.311401 3.620189 2.864829 3.618095 9 N 2.598499 7.661135 4.711920 4.189777 4.256066 10 N 9.320467 14.636262 11.544797 11.680800 11.610012 11 C 7.234262 5.127253 4.677168 4.576487 5.108328 12 C 5.566050 5.288918 4.853442 3.001309 3.659335 13 C 4.244604 5.769447 2.964057 2.344071 3.191134 14 C 3.316644 4.896562 2.826850 1.407841 1.951935 15 C 4.525943 3.608988 2.354272 2.456200 2.518073 16 C 5.044414 2.343301 3.623751 2.777732 2.479683 17 C 6.334122 1.349196 4.078959 4.160386 3.810284 18 C 7.066177 2.369977 3.618088 5.045523 4.813180 19 C 6.731104 3.630052 2.369978 4.889198 4.850761 20 C 5.542344 4.055062 1.377704 3.755267 3.872344 21 C 2.802119 5.818189 2.842038 2.389656 2.695612 22 C 1.766697 6.674971 4.149598 2.851902 2.985377 23 C 1.676672 8.421585 6.558084 4.406595 4.362185 24 C 2.557422 8.563425 6.027479 4.878976 4.871116 25 C 3.983282 9.791754 7.034749 6.335241 6.302356 26 C 4.662694 10.858535 8.382765 7.271431 7.204844 27 C 6.038254 12.035572 9.398712 8.609342 8.534541 28 C 6.742910 12.248067 9.257796 9.101989 9.044020 29 C 6.300934 11.319596 8.061175 8.380897 8.351020 30 C 4.997654 10.063859 6.858335 7.001794 6.988527 31 C 8.164958 13.557441 10.503128 10.525013 10.459196 32 H 8.267716 5.377581 5.230343 5.589803 6.057718 33 H 5.021998 5.672082 5.466395 2.678213 3.331077 34 H 4.755615 2.554570 4.517278 2.435830 1.978161 35 H 8.062655 2.575053 4.533422 6.083172 5.788878 36 H 3.747757 6.103330 2.176102 3.367520 3.652129 37 H 2.407667 9.193600 7.622200 5.176938 5.088252 38 H 4.369171 10.884780 8.760420 7.109263 7.028661 39 H 6.719699 12.885124 10.419440 9.386716 9.295455 40 H 7.134815 11.680294 8.199587 9.014188 8.996254 41 H 4.954690 9.399868 5.924769 6.578883 6.597034 42 H 4.880711 6.212795 2.330437 3.293185 4.059507 43 H 3.899181 6.636990 3.885087 2.490561 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961772 6.874577 6.015458 0.000000 10 N 15.518757 14.279684 13.503655 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437457 12 C 1.317841 2.204837 1.343961 6.781470 14.308881 13 C 3.585227 2.425917 1.439071 4.668407 12.091640 14 C 4.258276 3.350298 2.454871 3.766078 11.340365 15 C 4.259972 3.190858 2.854705 4.638498 12.036747 16 C 4.138704 3.715838 3.435678 5.582431 12.903703 17 C 4.758299 4.280018 4.388509 6.623838 13.701890 18 C 5.457829 4.463515 4.867100 6.864469 13.683739 19 C 5.530365 4.019483 4.467483 6.156780 12.909564 20 C 4.938459 3.329322 3.468720 5.041668 12.103395 21 C 5.697681 4.545097 3.747187 2.370522 9.902163 22 C 6.694361 5.791321 4.835840 1.340661 8.877948 23 C 8.450485 7.932156 6.804228 2.298064 7.752216 24 C 8.842343 7.968567 6.989947 1.332645 6.837374 25 C 10.262441 9.269791 8.351269 2.430962 5.370098 26 C 11.269227 10.438360 9.436124 3.704618 4.818498 27 C 12.583720 11.653962 10.700470 4.843756 3.498981 28 C 12.974709 11.826409 10.995213 5.043823 2.586985 29 C 12.117567 10.814576 10.085957 4.204695 3.500365 30 C 10.749778 9.497696 8.737537 2.823694 4.818168 31 C 14.377152 13.174344 12.375903 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865740 16.320040 33 H 2.146638 3.226606 2.126069 6.599993 14.041984 34 H 3.986617 4.119349 3.586007 5.788205 13.128248 35 H 6.246951 5.343551 5.862459 7.799075 14.376490 36 H 6.182184 4.674795 4.144179 2.545855 9.701793 37 H 9.183063 8.835871 7.652646 3.329590 7.685615 38 H 11.127248 10.504560 9.411452 4.059602 5.615660 39 H 13.387678 12.560083 11.556548 5.802916 3.480617 40 H 12.604454 11.153057 10.533934 4.841950 3.481944 41 H 10.143189 8.746794 8.094946 2.463344 5.634117 42 H 4.202122 2.490420 2.046794 4.746049 11.935382 43 H 4.000006 3.233960 2.078026 4.609261 11.868556 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249277 3.197754 1.546400 0.000000 15 C 3.984047 3.592353 2.540080 1.555157 0.000000 16 C 4.081722 3.709260 3.552286 2.553961 1.394116 17 C 4.485628 4.663090 4.678777 3.815436 2.384124 18 C 4.847799 5.426173 5.058391 4.340417 2.785649 19 C 4.741970 5.335277 4.410791 3.855617 2.433616 20 C 4.282418 4.464680 3.141439 2.575060 1.390604 21 C 5.592756 4.603354 2.497442 1.472522 2.425418 22 C 6.770790 5.501936 3.562966 2.556026 3.608966 23 C 8.786018 7.184747 5.606670 4.706807 5.825933 24 C 8.968063 7.606334 5.666940 4.772798 5.748177 25 C 10.324670 9.031845 6.987472 6.140734 7.022883 26 C 11.442083 10.006117 8.098150 7.267249 8.223406 27 C 12.700815 11.326656 9.333755 8.525220 9.418240 28 C 12.948107 11.755961 9.596191 8.809801 9.573124 29 C 11.978234 10.945870 8.685515 7.912897 8.569991 30 C 10.639248 9.576094 7.346324 6.542739 7.242261 31 C 14.317994 13.163540 10.968462 10.203218 10.926078 32 H 1.077335 3.125969 4.441443 5.199540 4.728760 33 H 3.142880 1.075933 2.840743 3.308822 3.995759 34 H 4.282107 3.495285 3.790392 2.785243 2.174722 35 H 5.598796 6.358742 6.126811 5.422442 3.867315 36 H 5.844248 5.198173 2.903766 2.187073 2.666865 37 H 9.624069 7.911679 6.513323 5.650287 6.786148 38 H 11.426884 9.846731 8.134369 7.308613 8.355219 39 H 13.573560 12.114414 10.208651 9.407717 10.344277 40 H 12.357073 11.479127 9.141028 8.408393 8.944433 41 H 9.923951 9.025102 6.717571 5.936746 6.512907 42 H 3.739528 3.331359 1.083224 2.176254 2.843717 43 H 4.119796 2.786503 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814371 2.400370 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550703 4.677726 4.974501 4.273516 2.991215 22 C 4.497214 5.667531 6.084636 5.491589 4.283303 23 C 6.433452 7.632072 8.226985 7.791542 6.642434 24 C 6.548000 7.637606 8.002297 7.396750 6.291638 25 C 7.853340 8.855842 9.102868 8.433922 7.407388 26 C 8.964093 10.004533 10.345998 9.747427 8.710728 27 C 10.189053 11.167687 11.419672 10.775184 9.795628 28 C 10.430985 11.308479 11.391175 10.650551 9.754436 29 C 9.500119 10.312214 10.280144 9.467317 8.615191 30 C 8.177335 9.045239 9.079716 8.286938 7.365947 31 C 11.789947 12.620310 12.642762 11.881134 11.038019 32 H 4.729232 4.848761 5.041814 5.011858 4.815544 33 H 4.036446 5.143746 6.065112 6.030918 5.070604 34 H 1.079269 2.127079 3.392539 3.892157 3.387615 35 H 3.385207 2.126686 1.086147 2.172690 3.359776 36 H 3.948716 4.855136 4.842917 3.902199 2.688039 37 H 7.290119 8.496617 9.169833 8.804053 7.668153 38 H 8.999382 10.108108 10.586747 10.078876 8.998288 39 H 11.063590 12.066993 12.379568 11.778194 10.786662 40 H 9.919648 10.634319 10.463403 9.584554 8.825385 41 H 7.519197 8.317533 8.238551 7.371675 6.491836 42 H 4.060298 5.003691 5.087461 4.185637 2.943757 43 H 4.395973 5.619328 6.096596 5.470389 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404084 0.000000 25 C 4.792431 3.598290 2.551851 1.467539 0.000000 26 C 6.004180 4.716136 3.012333 2.499826 1.397100 27 C 7.200493 5.971300 4.393824 3.765317 2.413226 28 C 7.394433 6.315386 5.204326 4.250429 2.783114 29 C 6.455594 5.537948 4.960781 3.745437 2.413816 30 C 5.092612 4.157582 3.789332 2.470634 1.398124 31 C 8.773063 7.727935 6.606958 5.678413 4.211122 32 H 6.503657 7.732525 9.807534 9.938759 11.272442 33 H 4.631630 5.287275 6.662878 7.261672 8.710585 34 H 3.879965 4.602664 6.243948 6.587563 7.955479 35 H 6.012230 7.084232 9.178133 8.922918 9.965468 36 H 1.080704 2.083065 4.441432 3.854081 4.912416 37 H 4.818310 3.473109 1.077488 2.232654 2.933936 38 H 6.183194 4.826872 2.704196 2.736410 2.159553 39 H 8.131415 6.855858 5.044655 4.638417 3.393148 40 H 6.937094 6.179307 5.903193 4.610611 3.394477 41 H 4.466057 3.771742 4.062182 2.659465 2.142663 42 H 2.683857 3.863076 6.046906 5.865847 7.061308 43 H 2.811375 3.521792 5.224708 5.426336 6.748048 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423531 13.663361 13.857824 12.841818 11.519272 33 H 9.571728 10.922359 11.468957 10.768542 9.397756 34 H 8.950867 10.230314 10.612003 9.794535 8.452737 35 H 11.205058 12.235174 12.155575 11.027885 9.879928 36 H 6.234438 7.305032 7.293899 6.206737 4.909737 37 H 2.874395 4.204697 5.250114 5.291916 4.306344 38 H 1.080104 2.124025 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256093 9.406224 9.520416 8.510186 7.224792 43 H 7.745605 8.999748 9.366537 8.566510 7.241163 31 32 33 34 35 31 C 0.000000 32 H 15.211905 0.000000 33 H 12.888569 4.154640 0.000000 34 H 11.997312 5.009410 3.572251 0.000000 35 H 13.365398 5.625237 7.019786 4.248423 0.000000 36 H 8.610299 6.655279 5.400993 4.512645 5.829792 37 H 6.580144 10.663072 7.284523 6.992200 10.106260 38 H 4.566832 12.441862 9.307470 8.857462 11.472568 39 H 2.665477 14.556778 11.644462 11.036683 13.196297 40 H 2.667042 13.167246 11.389166 10.313649 11.154566 41 H 4.582822 10.756419 8.957265 7.908340 9.025027 42 H 10.843712 4.579111 3.826538 4.525507 6.120839 43 H 10.742672 5.144391 2.779159 4.438952 7.172006 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585166 2.201499 0.000000 39 H 8.301855 4.644657 2.446031 0.000000 40 H 6.531427 6.313594 4.946141 4.292323 0.000000 41 H 4.104436 4.788717 4.288762 4.944385 2.472119 42 H 2.671298 7.015212 8.421313 10.333198 8.852949 43 H 3.371087 6.043234 7.693360 9.814021 9.103057 41 42 43 41 H 0.000000 42 H 6.493648 0.000000 43 H 6.735275 1.779717 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): 0.3356624 0.0584122 0.0556086 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 2821.9890382150 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 = 2821.9538480914 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2939. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 1874 1830. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2317. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2333 1501. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001208 -0.000000295 -0.000000562 2 9 -0.000001784 0.000002846 0.000000567 3 9 0.000000893 -0.000000114 0.000000277 4 8 -0.000001655 0.000000032 -0.000000603 5 1 -0.000001717 0.000000722 -0.000000360 6 7 -0.000002436 -0.000000450 -0.000001129 7 7 -0.000000850 -0.000000634 -0.000000603 8 7 -0.000001226 -0.000000784 -0.000000829 9 7 0.000000624 -0.000000537 0.000000169 10 7 0.000003650 -0.000000779 0.000001008 11 6 -0.000001599 -0.000000410 -0.000000809 12 6 -0.000002192 -0.000000651 -0.000001111 13 6 -0.000000600 -0.000000931 -0.000000662 14 6 -0.000000747 -0.000000128 -0.000000203 15 6 -0.000000454 0.000000885 0.000000173 16 6 -0.000001202 0.000001448 0.000000215 17 6 -0.000001097 0.000002000 0.000000559 18 6 -0.000000274 0.000002061 0.000000785 19 6 0.000000733 0.000001990 0.000001046 20 6 0.000000558 0.000000625 0.000000646 21 6 -0.000000014 -0.000000185 0.000000079 22 6 -0.000000094 -0.000000048 -0.000000148 23 6 -0.000000650 -0.000000295 -0.000000395 24 6 0.000000372 -0.000000196 -0.000000193 25 6 0.000001058 -0.000000512 0.000000150 26 6 0.000000807 -0.000000579 -0.000000066 27 6 0.000001472 -0.000000823 0.000000226 28 6 0.000002418 -0.000000634 0.000000512 29 6 0.000002669 -0.000000408 0.000000682 30 6 0.000001985 -0.000000468 0.000000564 31 6 0.000002987 -0.000000587 0.000001167 32 1 -0.000001538 -0.000000276 -0.000000722 33 1 -0.000002633 -0.000000704 -0.000001338 34 1 -0.000001936 0.000001496 -0.000000073 35 1 -0.000000070 0.000002853 0.000001197 36 1 0.000000765 -0.000000273 0.000000183 37 1 -0.000001010 -0.000000409 -0.000000615 38 1 0.000000052 -0.000000640 -0.000000260 39 1 0.000001235 -0.000000798 0.000000160 40 1 0.000003371 -0.000000422 0.000001125 41 1 0.000002172 -0.000000311 0.000000727 42 1 0.000000070 -0.000001197 -0.000000509 43 1 -0.000000904 -0.000001481 -0.000001026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003650 RMS 0.000001163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000437 RMS 0.000000059 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 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 43 DE= -2.73D-11 DEPred=-1.98D-11 R= 1.37D+00 Trust test= 1.37D+00 RLast= 8.92D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 ITU= -1 1 0 Eigenvalues --- 0.00092 0.00361 0.00520 0.00611 0.00993 Eigenvalues --- 0.01170 0.01356 0.01504 0.01617 0.01839 Eigenvalues --- 0.01858 0.01872 0.01958 0.02070 0.02118 Eigenvalues --- 0.02124 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02226 0.02235 0.02249 0.02254 0.02260 Eigenvalues --- 0.02307 0.02360 0.02477 0.02494 0.02502 Eigenvalues --- 0.02659 0.02789 0.03687 0.04673 0.05420 Eigenvalues --- 0.05551 0.06416 0.06488 0.07112 0.07343 Eigenvalues --- 0.07960 0.08359 0.09139 0.11944 0.12684 Eigenvalues --- 0.14354 0.15722 0.15893 0.15967 0.15983 Eigenvalues --- 0.16005 0.16006 0.16015 0.16058 0.16083 Eigenvalues --- 0.16129 0.16603 0.19862 0.21811 0.22093 Eigenvalues --- 0.22705 0.23016 0.23080 0.23656 0.23799 Eigenvalues --- 0.23885 0.24298 0.24695 0.24891 0.25045 Eigenvalues --- 0.25107 0.25677 0.25782 0.25865 0.26662 Eigenvalues --- 0.28453 0.29003 0.32970 0.33968 0.34692 Eigenvalues --- 0.34913 0.35409 0.35528 0.35796 0.35842 Eigenvalues --- 0.35876 0.35926 0.35953 0.36125 0.36264 Eigenvalues --- 0.36380 0.36475 0.36797 0.38218 0.40647 Eigenvalues --- 0.41211 0.41539 0.41845 0.42291 0.42968 Eigenvalues --- 0.43910 0.45455 0.45655 0.46239 0.46715 Eigenvalues --- 0.47085 0.47201 0.47514 0.48740 0.49893 Eigenvalues --- 0.50171 0.51835 0.52218 0.52556 0.53606 Eigenvalues --- 0.53965 0.54859 0.55721 0.56992 0.57800 Eigenvalues --- 0.60534 0.67609 1.28849 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-2.40158845D-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: 0.65320 0.34680 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000935 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 3.33857 -0.00000 0.00000 -0.00000 -0.00000 3.33857 R2 3.16845 -0.00000 0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 0.00000 -0.00000 0.00000 0.00000 2.54961 R4 2.60348 -0.00000 -0.00000 0.00000 0.00000 2.60348 R5 1.82366 -0.00000 0.00000 -0.00000 -0.00000 1.82366 R6 2.66043 0.00000 -0.00000 -0.00000 -0.00000 2.66043 R7 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R8 2.49036 0.00000 -0.00000 0.00000 -0.00000 2.49036 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48893 0.00000 -0.00000 0.00000 0.00000 2.48893 R11 2.53972 -0.00000 0.00000 -0.00000 0.00000 2.53972 R12 2.71945 -0.00000 -0.00000 0.00000 -0.00000 2.71945 R13 2.53348 -0.00000 0.00000 -0.00000 0.00000 2.53348 R14 2.51833 -0.00000 -0.00000 -0.00000 -0.00000 2.51833 R15 2.19015 -0.00000 -0.00000 -0.00000 -0.00000 2.19015 R16 2.03587 0.00000 0.00000 -0.00000 -0.00000 2.03587 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92227 0.00000 0.00000 -0.00000 0.00000 2.92227 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05588 -0.00000 0.00000 -0.00000 -0.00000 2.05588 R21 2.93882 0.00000 0.00000 -0.00000 -0.00000 2.93882 R22 2.78266 -0.00000 -0.00000 0.00000 0.00000 2.78266 R23 2.63450 0.00000 -0.00000 0.00000 0.00000 2.63450 R24 2.62786 -0.00000 -0.00000 0.00000 -0.00000 2.62786 R25 2.61310 0.00000 0.00000 0.00000 0.00000 2.61310 R26 2.03952 0.00000 -0.00000 0.00000 0.00000 2.03952 R27 2.63003 0.00000 -0.00000 0.00000 0.00000 2.63003 R28 2.61775 0.00000 -0.00000 0.00000 0.00000 2.61775 R29 2.05252 0.00000 -0.00000 0.00000 0.00000 2.05252 R30 2.58171 0.00000 -0.00000 0.00000 0.00000 2.58171 R31 2.60113 -0.00000 -0.00000 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A4 1.78510 -0.00000 -0.00000 -0.00000 -0.00000 1.78510 A5 1.91589 0.00000 -0.00000 0.00000 0.00000 1.91589 A6 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A7 2.25339 -0.00000 -0.00000 -0.00000 -0.00000 2.25339 A8 1.95723 0.00000 -0.00000 0.00000 -0.00000 1.95723 A9 2.01034 -0.00000 0.00000 0.00000 0.00000 2.01034 A10 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A11 2.12192 0.00000 -0.00000 -0.00000 -0.00000 2.12192 A12 1.92446 0.00000 0.00000 -0.00000 0.00000 1.92446 A13 2.21970 -0.00000 -0.00000 0.00000 0.00000 2.21970 A14 2.13902 0.00000 0.00000 -0.00000 -0.00000 2.13902 A15 1.92989 -0.00000 0.00000 -0.00000 -0.00000 1.92989 A16 1.87877 0.00000 0.00000 -0.00000 0.00000 1.87877 A17 1.91740 0.00000 -0.00000 0.00000 0.00000 1.91740 A18 1.92798 0.00000 -0.00000 0.00000 0.00000 1.92798 A19 1.88826 0.00000 -0.00000 0.00000 -0.00000 1.88826 A20 1.92181 -0.00000 0.00000 0.00000 0.00000 1.92181 A21 1.83125 -0.00000 0.00000 0.00000 0.00000 1.83125 A22 1.95281 0.00000 0.00000 0.00000 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0.00000 -0.00000 2.10828 A60 2.07166 -0.00000 0.00000 -0.00000 0.00000 2.07166 A61 2.08848 -0.00000 -0.00000 -0.00000 -0.00000 2.08848 A62 2.09983 0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09488 -0.00000 -0.00000 -0.00000 -0.00000 2.09488 A64 2.09907 -0.00000 0.00000 -0.00000 -0.00000 2.09907 A65 2.09150 0.00000 -0.00000 0.00000 0.00000 2.09150 A66 2.09262 0.00000 -0.00000 0.00000 0.00000 2.09262 A67 2.08761 -0.00000 0.00000 -0.00000 -0.00000 2.08761 A68 2.09416 -0.00000 0.00000 -0.00000 -0.00000 2.09416 A69 2.10141 0.00000 -0.00000 0.00000 0.00000 2.10141 A70 2.10431 0.00000 -0.00000 0.00000 0.00000 2.10431 A71 2.07958 -0.00000 -0.00000 0.00000 0.00000 2.07958 A72 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A73 3.14200 -0.00000 -0.00000 0.00000 0.00000 3.14200 A74 3.14126 0.00000 -0.00000 0.00000 0.00000 3.14126 D1 -0.00594 -0.00000 -0.00000 0.00000 -0.00000 -0.00594 D2 3.08046 -0.00000 -0.00000 0.00000 -0.00000 3.08046 D3 0.00231 0.00000 -0.00000 0.00000 -0.00000 0.00231 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-0.00000 -0.00380 D95 -0.00096 -0.00000 -0.00000 0.00000 -0.00000 -0.00096 D96 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D97 3.13939 -0.00000 -0.00000 0.00000 -0.00000 3.13939 D98 -0.00194 -0.00000 -0.00000 0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 -0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 -0.00000 0.00000 -0.00000 -3.14077 D102 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D103 0.00035 0.00000 0.00000 -0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14053 0.00000 0.00000 -0.00000 0.00000 -3.14053 D106 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-4.764806D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232967 5.345029 7.761928 2 9 0 -0.190497 7.364985 1.404102 3 9 0 2.984934 10.101589 4.850512 4 8 0 2.750433 5.900376 5.089305 5 1 0 1.807493 5.708611 5.015871 6 7 0 4.881586 6.221693 1.538586 7 7 0 4.823735 8.230813 2.567284 8 7 0 4.701903 7.230212 3.467410 9 7 0 1.897482 7.717779 8.766771 10 7 0 -0.126106 9.166915 15.928878 11 6 0 4.932436 7.573704 1.431019 12 6 0 4.726888 6.044466 2.835260 13 6 0 4.432861 7.515253 4.852073 14 6 0 2.936201 7.293470 5.171723 15 6 0 2.054725 8.057738 4.143420 16 6 0 1.276309 7.346448 3.231448 17 6 0 0.556291 8.057466 2.289035 18 6 0 0.540350 9.448909 2.264285 19 6 0 1.343784 10.158578 3.141660 20 6 0 2.091784 9.443507 4.033640 21 6 0 2.580958 7.822246 6.499322 22 6 0 2.227438 7.106036 7.620354 23 6 0 1.797213 5.503447 9.373217 24 6 0 1.660092 6.849270 9.749258 25 6 0 1.279786 7.324117 11.084757 26 6 0 1.086521 6.437885 12.147363 27 6 0 0.724855 6.907751 13.396109 28 6 0 0.552454 8.280023 13.595325 29 6 0 0.745357 9.175286 12.538739 30 6 0 1.106455 8.695438 11.294954 31 6 0 0.178057 8.769359 14.883574 32 1 0 5.059829 8.087017 0.492439 33 1 0 4.632964 5.108137 3.356891 34 1 0 1.257840 6.267802 3.199748 35 1 0 -0.142516 9.934053 1.572876 36 1 0 2.587616 8.896362 6.618275 37 1 0 1.651063 4.629207 9.985854 38 1 0 1.220186 5.374667 12.011991 39 1 0 0.576866 6.220019 14.215304 40 1 0 0.611231 10.235022 12.697869 41 1 0 1.257225 9.376949 10.471263 42 1 0 4.710498 8.546179 5.035059 43 1 0 5.017453 6.852190 5.486251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097559 0.000000 3 F 5.627313 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802508 4.447517 4.551040 0.965040 0.000000 6 N 6.820095 5.201079 5.442402 4.153632 4.669562 7 N 6.482604 5.219691 3.477661 4.011248 4.631933 8 N 5.300231 5.311401 3.620189 2.864829 3.618095 9 N 2.598499 7.661136 4.711919 4.189777 4.256066 10 N 9.320467 14.636264 11.544798 11.680800 11.610013 11 C 7.234261 5.127253 4.677168 4.576486 5.108327 12 C 5.566049 5.288918 4.853442 3.001308 3.659334 13 C 4.244603 5.769447 2.964056 2.344071 3.191134 14 C 3.316643 4.896562 2.826850 1.407841 1.951935 15 C 4.525943 3.608988 2.354271 2.456200 2.518073 16 C 5.044414 2.343301 3.623751 2.777732 2.479683 17 C 6.334123 1.349196 4.078959 4.160386 3.810283 18 C 7.066177 2.369977 3.618088 5.045523 4.813180 19 C 6.731105 3.630053 2.369978 4.889199 4.850762 20 C 5.542344 4.055062 1.377705 3.755267 3.872343 21 C 2.802119 5.818189 2.842037 2.389656 2.695613 22 C 1.766697 6.674971 4.149598 2.851902 2.985377 23 C 1.676672 8.421585 6.558083 4.406595 4.362185 24 C 2.557422 8.563426 6.027478 4.878975 4.871117 25 C 3.983281 9.791755 7.034748 6.335241 6.302357 26 C 4.662693 10.858542 8.382763 7.271430 7.204847 27 C 6.038253 12.035579 9.398711 8.609341 8.534544 28 C 6.742910 12.248068 9.257797 9.101989 9.044021 29 C 6.300934 11.319591 8.061176 8.380896 8.351018 30 C 4.997654 10.063853 6.858336 7.001794 6.988525 31 C 8.164958 13.557443 10.503129 10.525012 10.459197 32 H 8.267715 5.377582 5.230344 5.589802 6.057717 33 H 5.021997 5.672082 5.466395 2.678212 3.331076 34 H 4.755615 2.554570 4.517278 2.435830 1.978160 35 H 8.062656 2.575053 4.533422 6.083172 5.788878 36 H 3.747757 6.103329 2.176101 3.367520 3.652129 37 H 2.407667 9.193601 7.622199 5.176937 5.088253 38 H 4.369170 10.884792 8.760417 7.109262 7.028666 39 H 6.719698 12.885134 10.419438 9.386715 9.295459 40 H 7.134814 11.680285 8.199590 9.014188 8.996251 41 H 4.954689 9.399857 5.924771 6.578883 6.597030 42 H 4.880710 6.212795 2.330436 3.293185 4.059507 43 H 3.899180 6.636990 3.885086 2.490561 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961771 6.874576 6.015458 0.000000 10 N 15.518757 14.279685 13.503654 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437457 12 C 1.317841 2.204837 1.343961 6.781469 14.308880 13 C 3.585227 2.425917 1.439071 4.668406 12.091640 14 C 4.258276 3.350298 2.454871 3.766078 11.340366 15 C 4.259972 3.190858 2.854705 4.638498 12.036748 16 C 4.138704 3.715838 3.435678 5.582431 12.903704 17 C 4.758299 4.280018 4.388509 6.623838 13.701892 18 C 5.457829 4.463514 4.867099 6.864469 13.683742 19 C 5.530366 4.019483 4.467483 6.156781 12.909567 20 C 4.938459 3.329322 3.468720 5.041668 12.103397 21 C 5.697680 4.545097 3.747187 2.370522 9.902164 22 C 6.694360 5.791321 4.835839 1.340661 8.877948 23 C 8.450483 7.932155 6.804226 2.298064 7.752216 24 C 8.842341 7.968566 6.989946 1.332645 6.837374 25 C 10.262440 9.269790 8.351268 2.430962 5.370098 26 C 11.269223 10.438356 9.436120 3.704617 4.818498 27 C 12.583717 11.653959 10.700466 4.843756 3.498982 28 C 12.974708 11.826409 10.995212 5.043823 2.586985 29 C 12.117568 10.814579 10.085960 4.204695 3.500366 30 C 10.749779 9.497699 8.737539 2.823695 4.818168 31 C 14.377152 13.174345 12.375903 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865740 16.320041 33 H 2.146638 3.226606 2.126069 6.599992 14.041982 34 H 3.986617 4.119349 3.586007 5.788205 13.128249 35 H 6.246951 5.343550 5.862458 7.799076 14.376494 36 H 6.182184 4.674796 4.144179 2.545855 9.701794 37 H 9.183062 8.835870 7.652645 3.329589 7.685613 38 H 11.127242 10.504553 9.411444 4.059601 5.615661 39 H 13.387673 12.560078 11.556542 5.802915 3.480618 40 H 12.604457 11.153062 10.533939 4.841951 3.481944 41 H 10.143192 8.746800 8.094952 2.463345 5.634118 42 H 4.202122 2.490420 2.046794 4.746049 11.935382 43 H 4.000006 3.233960 2.078026 4.609260 11.868555 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249277 3.197754 1.546400 0.000000 15 C 3.984047 3.592353 2.540080 1.555157 0.000000 16 C 4.081722 3.709260 3.552286 2.553961 1.394116 17 C 4.485628 4.663090 4.678777 3.815436 2.384124 18 C 4.847798 5.426172 5.058391 4.340417 2.785649 19 C 4.741970 5.335278 4.410791 3.855618 2.433616 20 C 4.282418 4.464680 3.141439 2.575060 1.390604 21 C 5.592756 4.603354 2.497442 1.472522 2.425418 22 C 6.770790 5.501936 3.562965 2.556026 3.608966 23 C 8.786017 7.184745 5.606669 4.706806 5.825932 24 C 8.968062 7.606333 5.666938 4.772797 5.748177 25 C 10.324670 9.031844 6.987471 6.140734 7.022883 26 C 11.442079 10.006113 8.098145 7.267248 8.223408 27 C 12.700812 11.326652 9.333751 8.525219 9.418242 28 C 12.948107 11.755960 9.596190 8.809801 9.573125 29 C 11.978236 10.945872 8.685518 7.912898 8.569990 30 C 10.639250 9.576096 7.346327 6.542740 7.242259 31 C 14.317994 13.163539 10.968461 10.203218 10.926079 32 H 1.077335 3.125969 4.441443 5.199540 4.728760 33 H 3.142880 1.075933 2.840743 3.308822 3.995759 34 H 4.282107 3.495286 3.790392 2.785243 2.174722 35 H 5.598795 6.358742 6.126810 5.422442 3.867315 36 H 5.844248 5.198172 2.903766 2.187073 2.666865 37 H 9.624068 7.911678 6.513322 5.650287 6.786148 38 H 11.426878 9.846724 8.134360 7.308610 8.355222 39 H 13.573556 12.114408 10.208644 9.407716 10.344280 40 H 12.357077 11.479131 9.141034 8.408394 8.944431 41 H 9.923955 9.025106 6.717579 5.936747 6.512904 42 H 3.739528 3.331359 1.083224 2.176255 2.843717 43 H 4.119796 2.786503 1.087926 2.150643 3.469048 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550703 4.677726 4.974501 4.273517 2.991215 22 C 4.497214 5.667531 6.084636 5.491590 4.283304 23 C 6.433452 7.632072 8.226986 7.791543 6.642434 24 C 6.548001 7.637606 8.002297 7.396751 6.291638 25 C 7.853341 8.855843 9.102870 8.433923 7.407388 26 C 8.964097 10.004539 10.346004 9.747432 8.710730 27 C 10.189057 11.167692 11.419678 10.775188 9.795631 28 C 10.430985 11.308480 11.391177 10.650553 9.754437 29 C 9.500116 10.312211 10.280141 9.467316 8.615191 30 C 8.177332 9.045234 9.079713 8.286936 7.365946 31 C 11.789948 12.620311 12.642765 11.881137 11.038021 32 H 4.729232 4.848761 5.041813 5.011858 4.815544 33 H 4.036446 5.143746 6.065112 6.030919 5.070603 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385208 2.126686 1.086148 2.172690 3.359775 36 H 3.948716 4.855136 4.842917 3.902200 2.688040 37 H 7.290119 8.496618 9.169834 8.804054 7.668153 38 H 8.999389 10.108118 10.586756 10.078882 8.998291 39 H 11.063595 12.067001 12.379577 11.778201 10.786665 40 H 9.919643 10.634312 10.463397 9.584551 8.825384 41 H 7.519190 8.317523 8.238542 7.371670 6.491834 42 H 4.060298 5.003691 5.087460 4.185637 2.943757 43 H 4.395973 5.619328 6.096595 5.470389 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774964 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792430 3.598290 2.551850 1.467538 0.000000 26 C 6.004178 4.716135 3.012332 2.499826 1.397100 27 C 7.200492 5.971300 4.393824 3.765317 2.413226 28 C 7.394433 6.315386 5.204325 4.250429 2.783114 29 C 6.455594 5.537948 4.960780 3.745436 2.413816 30 C 5.092613 4.157583 3.789332 2.470633 1.398124 31 C 8.773063 7.727935 6.606958 5.678413 4.211122 32 H 6.503657 7.732524 9.807533 9.938759 11.272441 33 H 4.631629 5.287274 6.662876 7.261671 8.710584 34 H 3.879965 4.602663 6.243948 6.587563 7.955479 35 H 6.012231 7.084232 9.178134 8.922920 9.965470 36 H 1.080704 2.083065 4.441432 3.854081 4.912416 37 H 4.818310 3.473108 1.077488 2.232653 2.933934 38 H 6.183192 4.826870 2.704196 2.736409 2.159553 39 H 8.131414 6.855858 5.044654 4.638416 3.393148 40 H 6.937096 6.179308 5.903192 4.610611 3.394477 41 H 4.466059 3.771743 4.062181 2.659465 2.142663 42 H 2.683857 3.863075 6.046905 5.865846 7.061307 43 H 2.811375 3.521792 5.224706 5.426335 6.748047 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707821 2.444816 1.428009 2.446397 3.707503 32 H 12.423528 13.663359 13.857824 12.841820 11.519274 33 H 9.571723 10.922354 11.468955 10.768543 9.397757 34 H 8.950871 10.230317 10.612004 9.794532 8.452733 35 H 11.205065 12.235182 12.155578 11.027883 9.879924 36 H 6.234437 7.305032 7.293900 6.206739 4.909739 37 H 2.874394 4.204695 5.250112 5.291914 4.306342 38 H 1.080104 2.124025 3.375486 3.866217 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256087 9.406219 9.520416 8.510190 7.224797 43 H 7.745598 8.999741 9.366536 8.566514 7.241167 31 32 33 34 35 31 C 0.000000 32 H 15.211905 0.000000 33 H 12.888567 4.154640 0.000000 34 H 11.997313 5.009410 3.572252 0.000000 35 H 13.365402 5.625236 7.019785 4.248423 0.000000 36 H 8.610301 6.655279 5.400993 4.512645 5.829792 37 H 6.580142 10.663070 7.284522 6.992200 10.106262 38 H 4.566832 12.441856 9.307462 8.857468 11.472580 39 H 2.665477 14.556774 11.644455 11.036688 13.196308 40 H 2.667042 13.167250 11.389168 10.313644 11.154559 41 H 4.582822 10.756424 8.957268 7.908333 9.025017 42 H 10.843712 4.579111 3.826538 4.525507 6.120838 43 H 10.742671 5.144390 2.779159 4.438953 7.172006 36 37 38 39 40 36 H 0.000000 37 H 5.516007 0.000000 38 H 6.585164 2.201499 0.000000 39 H 8.301854 4.644656 2.446031 0.000000 40 H 6.531430 6.313592 4.946141 4.292323 0.000000 41 H 4.104439 4.788715 4.288762 4.944385 2.472119 42 H 2.671297 7.015211 8.421303 10.333191 8.852957 43 H 3.371087 6.043233 7.693347 9.814012 9.103065 41 42 43 41 H 0.000000 42 H 6.493658 0.000000 43 H 6.735285 1.779717 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): 0.3356625 0.0584122 0.0556086 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 2821.9890804730 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 = 2821.9538903484 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= -0.000014 0.000008 -0.000004 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2852. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1675 173. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2664. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2959 850. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.15D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001212 -0.000000250 -0.000000529 2 9 -0.000001698 0.000002930 0.000000678 3 9 0.000001095 0.000000036 0.000000432 4 8 -0.000001583 0.000000082 -0.000000575 5 1 -0.000001802 0.000000687 -0.000000363 6 7 -0.000002454 -0.000000391 -0.000001118 7 7 -0.000000835 -0.000000636 -0.000000639 8 7 -0.000001231 -0.000000803 -0.000000803 9 7 0.000000619 -0.000000191 0.000000092 10 7 0.000003636 -0.000000764 0.000001046 11 6 -0.000001598 -0.000000441 -0.000000817 12 6 -0.000002160 -0.000000651 -0.000001148 13 6 -0.000000675 -0.000000979 -0.000000676 14 6 -0.000000661 0.000000002 -0.000000346 15 6 -0.000000523 0.000000595 0.000000142 16 6 -0.000001247 0.000001541 0.000000163 17 6 -0.000001012 0.000002292 0.000000595 18 6 -0.000000113 0.000002159 0.000000982 19 6 0.000000442 0.000001367 0.000000732 20 6 0.000000312 0.000000790 0.000000469 21 6 0.000000049 -0.000000171 -0.000000152 22 6 -0.000000111 -0.000000287 -0.000000140 23 6 -0.000000625 -0.000000396 -0.000000439 24 6 0.000000325 -0.000000494 0.000000047 25 6 0.000001032 -0.000000455 0.000000218 26 6 0.000000760 -0.000000583 0.000000039 27 6 0.000001431 -0.000000682 0.000000236 28 6 0.000002385 -0.000000642 0.000000643 29 6 0.000002667 -0.000000475 0.000000814 30 6 0.000001997 -0.000000415 0.000000587 31 6 0.000003081 -0.000000702 0.000000855 32 1 -0.000001538 -0.000000278 -0.000000712 33 1 -0.000002631 -0.000000719 -0.000001325 34 1 -0.000001923 0.000001517 -0.000000063 35 1 0.000000000 0.000002803 0.000001291 36 1 0.000000758 -0.000000157 0.000000210 37 1 -0.000001019 -0.000000428 -0.000000590 38 1 0.000000033 -0.000000658 -0.000000274 39 1 0.000001219 -0.000000780 0.000000113 40 1 0.000003401 -0.000000430 0.000001116 41 1 0.000002203 -0.000000286 0.000000708 42 1 0.000000082 -0.000001162 -0.000000492 43 1 -0.000000878 -0.000001496 -0.000001007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003636 RMS 0.000001161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000166 RMS 0.000000032 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 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 44 DE= 6.68D-11 DEPred=-4.76D-12 R=-1.40D+01 Trust test=-1.40D+01 RLast= 3.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 ITU= -1 -1 1 0 Eigenvalues --- 0.00089 0.00321 0.00505 0.00614 0.01010 Eigenvalues --- 0.01168 0.01355 0.01516 0.01617 0.01839 Eigenvalues --- 0.01861 0.01879 0.01943 0.02076 0.02118 Eigenvalues --- 0.02124 0.02165 0.02183 0.02188 0.02223 Eigenvalues --- 0.02226 0.02236 0.02253 0.02255 0.02261 Eigenvalues --- 0.02314 0.02358 0.02477 0.02497 0.02503 Eigenvalues --- 0.02663 0.02793 0.03698 0.04678 0.05429 Eigenvalues --- 0.05552 0.06406 0.06502 0.07121 0.07406 Eigenvalues --- 0.07973 0.08362 0.09142 0.11985 0.12706 Eigenvalues --- 0.14601 0.15738 0.15891 0.15964 0.15989 Eigenvalues --- 0.16005 0.16007 0.16016 0.16064 0.16085 Eigenvalues --- 0.16129 0.16609 0.19811 0.21873 0.22109 Eigenvalues --- 0.22735 0.23021 0.23079 0.23657 0.23794 Eigenvalues --- 0.23908 0.24332 0.24699 0.24903 0.25046 Eigenvalues --- 0.25109 0.25686 0.25811 0.25872 0.26691 Eigenvalues --- 0.28462 0.29046 0.32981 0.34051 0.34727 Eigenvalues --- 0.34915 0.35398 0.35537 0.35793 0.35842 Eigenvalues --- 0.35875 0.35932 0.35952 0.36132 0.36265 Eigenvalues --- 0.36382 0.36484 0.36796 0.38247 0.40684 Eigenvalues --- 0.41300 0.41537 0.42034 0.42339 0.42968 Eigenvalues --- 0.43934 0.45424 0.45721 0.46239 0.46723 Eigenvalues --- 0.47058 0.47201 0.47522 0.48673 0.49918 Eigenvalues --- 0.50174 0.52113 0.52172 0.52554 0.53599 Eigenvalues --- 0.54029 0.54924 0.55750 0.56952 0.57780 Eigenvalues --- 0.60539 0.67596 1.28869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-1.43618472D-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: 0.45367 0.54633 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.33857 0.00000 0.00000 -0.00000 0.00000 3.33857 R2 3.16845 -0.00000 0.00000 -0.00000 0.00000 3.16845 R3 2.54961 -0.00000 -0.00000 0.00000 -0.00000 2.54961 R4 2.60348 0.00000 -0.00000 0.00000 -0.00000 2.60348 R5 1.82366 0.00000 0.00000 -0.00000 0.00000 1.82366 R6 2.66043 0.00000 0.00000 -0.00000 0.00000 2.66043 R7 2.56481 -0.00000 -0.00000 0.00000 -0.00000 2.56481 R8 2.49036 -0.00000 0.00000 0.00000 0.00000 2.49036 R9 2.55377 0.00000 -0.00000 0.00000 0.00000 2.55377 R10 2.48893 -0.00000 -0.00000 0.00000 -0.00000 2.48893 R11 2.53972 0.00000 -0.00000 0.00000 -0.00000 2.53972 R12 2.71945 0.00000 0.00000 0.00000 0.00000 2.71945 R13 2.53348 0.00000 -0.00000 -0.00000 -0.00000 2.53348 R14 2.51833 0.00000 0.00000 -0.00000 0.00000 2.51833 R15 2.19015 -0.00000 0.00000 -0.00000 -0.00000 2.19015 R16 2.03587 -0.00000 0.00000 0.00000 0.00000 2.03587 R17 2.03322 0.00000 0.00000 -0.00000 0.00000 2.03322 R18 2.92227 0.00000 -0.00000 0.00000 -0.00000 2.92227 R19 2.04700 0.00000 0.00000 -0.00000 0.00000 2.04700 R20 2.05588 0.00000 0.00000 -0.00000 -0.00000 2.05588 R21 2.93882 -0.00000 0.00000 -0.00000 0.00000 2.93882 R22 2.78266 0.00000 -0.00000 0.00000 -0.00000 2.78266 R23 2.63450 -0.00000 -0.00000 0.00000 -0.00000 2.63450 R24 2.62786 0.00000 0.00000 0.00000 0.00000 2.62786 R25 2.61310 -0.00000 -0.00000 -0.00000 -0.00000 2.61310 R26 2.03952 -0.00000 -0.00000 0.00000 -0.00000 2.03952 R27 2.63003 -0.00000 -0.00000 0.00000 -0.00000 2.63003 R28 2.61775 -0.00000 -0.00000 0.00000 -0.00000 2.61775 R29 2.05252 -0.00000 -0.00000 0.00000 -0.00000 2.05252 R30 2.58171 0.00000 -0.00000 0.00000 0.00000 2.58171 R31 2.60113 0.00000 0.00000 -0.00000 0.00000 2.60113 R32 2.04223 0.00000 0.00000 -0.00000 0.00000 2.04223 R33 2.65333 0.00000 0.00000 -0.00000 0.00000 2.65333 R34 2.03616 -0.00000 0.00000 -0.00000 0.00000 2.03616 R35 2.77325 0.00000 0.00000 -0.00000 0.00000 2.77325 R36 2.64014 -0.00000 0.00000 -0.00000 0.00000 2.64014 R37 2.64207 0.00000 0.00000 -0.00000 0.00000 2.64207 R38 2.61230 -0.00000 -0.00000 0.00000 -0.00000 2.61230 R39 2.04110 -0.00000 0.00000 -0.00000 -0.00000 2.04110 R40 2.64058 -0.00000 -0.00000 0.00000 -0.00000 2.64058 R41 2.04052 -0.00000 -0.00000 0.00000 -0.00000 2.04052 R42 2.64229 -0.00000 -0.00000 0.00000 -0.00000 2.64229 R43 2.69855 -0.00000 -0.00000 0.00000 0.00000 2.69855 R44 2.61004 -0.00000 -0.00000 0.00000 -0.00000 2.61004 R45 2.04086 0.00000 -0.00000 0.00000 0.00000 2.04086 R46 2.04025 0.00000 0.00000 -0.00000 -0.00000 2.04025 A1 1.55281 0.00000 0.00000 -0.00000 0.00000 1.55281 A2 1.90712 0.00000 -0.00000 -0.00000 -0.00000 1.90712 A3 1.78887 0.00000 0.00000 0.00000 0.00000 1.78887 A4 1.78510 0.00000 0.00000 0.00000 0.00000 1.78510 A5 1.91589 -0.00000 -0.00000 -0.00000 -0.00000 1.91589 A6 2.10724 -0.00000 -0.00000 0.00000 -0.00000 2.10724 A7 2.25339 0.00000 0.00000 -0.00000 0.00000 2.25339 A8 1.95723 0.00000 0.00000 0.00000 0.00000 1.95723 A9 2.01034 -0.00000 -0.00000 -0.00000 -0.00000 2.01034 A10 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 0.00000 0.00000 -0.00000 0.00000 2.12192 A12 1.92446 -0.00000 -0.00000 -0.00000 -0.00000 1.92446 A13 2.21970 0.00000 -0.00000 0.00000 -0.00000 2.21970 A14 2.13902 -0.00000 0.00000 -0.00000 0.00000 2.13902 A15 1.92989 0.00000 0.00000 -0.00000 0.00000 1.92989 A16 1.87877 -0.00000 -0.00000 0.00000 0.00000 1.87877 A17 1.91740 -0.00000 -0.00000 -0.00000 -0.00000 1.91740 A18 1.92798 -0.00000 -0.00000 0.00000 0.00000 1.92798 A19 1.88826 0.00000 0.00000 0.00000 0.00000 1.88826 A20 1.92181 0.00000 -0.00000 0.00000 -0.00000 1.92181 A21 1.83125 0.00000 -0.00000 0.00000 -0.00000 1.83125 A22 1.95281 -0.00000 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 -0.00380 D95 -0.00096 0.00000 0.00000 -0.00000 0.00000 -0.00096 D96 3.14090 0.00000 -0.00000 0.00000 -0.00000 3.14090 D97 3.13939 0.00000 0.00000 0.00000 0.00000 3.13939 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 -0.00000 0.00000 -3.14077 D102 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D103 0.00035 -0.00000 -0.00000 0.00000 -0.00000 0.00035 D104 3.14051 0.00000 -0.00000 0.00000 0.00000 3.14051 D105 -3.14053 -0.00000 -0.00000 -0.00000 -0.00000 -3.14053 D106 -0.00037 0.00000 -0.00000 -0.00000 -0.00000 -0.00037 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=-2.844727D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232970 5.345029 7.761928 2 9 0 -0.190498 7.364981 1.404104 3 9 0 2.984932 10.101589 4.850512 4 8 0 2.750436 5.900376 5.089306 5 1 0 1.807496 5.708610 5.015872 6 7 0 4.881586 6.221695 1.538585 7 7 0 4.823734 8.230816 2.567283 8 7 0 4.701904 7.230214 3.467409 9 7 0 1.897482 7.717779 8.766771 10 7 0 -0.126107 9.166916 15.928877 11 6 0 4.932435 7.573707 1.431018 12 6 0 4.726889 6.044468 2.835260 13 6 0 4.432861 7.515255 4.852073 14 6 0 2.936203 7.293471 5.171723 15 6 0 2.054725 8.057737 4.143421 16 6 0 1.276309 7.346445 3.231449 17 6 0 0.556290 8.057463 2.289037 18 6 0 0.540346 9.448906 2.264286 19 6 0 1.343781 10.158576 3.141660 20 6 0 2.091782 9.443506 4.033640 21 6 0 2.580959 7.822246 6.499322 22 6 0 2.227439 7.106035 7.620354 23 6 0 1.797216 5.503446 9.373217 24 6 0 1.660093 6.849270 9.749258 25 6 0 1.279787 7.324116 11.084757 26 6 0 1.086512 6.437884 12.147360 27 6 0 0.724846 6.907751 13.396107 28 6 0 0.552454 8.280024 13.595324 29 6 0 0.745366 9.175287 12.538741 30 6 0 1.106464 8.695439 11.294956 31 6 0 0.178055 8.769360 14.883573 32 1 0 5.059827 8.087020 0.492438 33 1 0 4.632967 5.108139 3.356891 34 1 0 1.257841 6.267800 3.199749 35 1 0 -0.142521 9.934049 1.572878 36 1 0 2.587616 8.896362 6.618275 37 1 0 1.651066 4.629206 9.985855 38 1 0 1.220170 5.374666 12.011988 39 1 0 0.576849 6.220018 14.215300 40 1 0 0.611247 10.235024 12.697872 41 1 0 1.257241 9.376951 10.471267 42 1 0 4.710498 8.546181 5.035058 43 1 0 5.017455 6.852192 5.486250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097558 0.000000 3 F 5.627313 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802507 4.447517 4.551040 0.965040 0.000000 6 N 6.820096 5.201079 5.442402 4.153632 4.669562 7 N 6.482605 5.219691 3.477660 4.011248 4.631933 8 N 5.300232 5.311401 3.620189 2.864829 3.618095 9 N 2.598499 7.661135 4.711919 4.189777 4.256066 10 N 9.320467 14.636262 11.544798 11.680800 11.610012 11 C 7.234262 5.127254 4.677168 4.576486 5.108327 12 C 5.566050 5.288918 4.853441 3.001309 3.659334 13 C 4.244604 5.769447 2.964056 2.344071 3.191134 14 C 3.316643 4.896563 2.826850 1.407841 1.951935 15 C 4.525942 3.608988 2.354271 2.456200 2.518073 16 C 5.044413 2.343301 3.623751 2.777732 2.479683 17 C 6.334122 1.349196 4.078959 4.160386 3.810283 18 C 7.066176 2.369977 3.618087 5.045523 4.813180 19 C 6.731104 3.630053 2.369978 4.889199 4.850762 20 C 5.542344 4.055062 1.377705 3.755267 3.872343 21 C 2.802119 5.818188 2.842037 2.389656 2.695613 22 C 1.766697 6.674971 4.149598 2.851902 2.985377 23 C 1.676672 8.421584 6.558083 4.406595 4.362185 24 C 2.557422 8.563424 6.027478 4.878975 4.871117 25 C 3.983281 9.791754 7.034748 6.335241 6.302357 26 C 4.662693 10.858537 8.382764 7.271430 7.204845 27 C 6.038253 12.035574 9.398712 8.609342 8.534542 28 C 6.742910 12.248066 9.257796 9.101989 9.044020 29 C 6.300934 11.319593 8.061176 8.380897 8.351019 30 C 4.997654 10.063856 6.858335 7.001794 6.988526 31 C 8.164958 13.557441 10.503129 10.525013 10.459197 32 H 8.267716 5.377582 5.230343 5.589802 6.057717 33 H 5.021998 5.672083 5.466395 2.678213 3.331077 34 H 4.755614 2.554570 4.517278 2.435830 1.978160 35 H 8.062655 2.575053 4.533422 6.083172 5.788878 36 H 3.747757 6.103329 2.176102 3.367520 3.652129 37 H 2.407667 9.193599 7.622199 5.176937 5.088253 38 H 4.369170 10.884785 8.760418 7.109262 7.028663 39 H 6.719698 12.885127 10.419439 9.386715 9.295456 40 H 7.134814 11.680289 8.199589 9.014189 8.996253 41 H 4.954690 9.399862 5.924770 6.578883 6.597032 42 H 4.880711 6.212795 2.330436 3.293185 4.059507 43 H 3.899181 6.636990 3.885086 2.490561 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961772 6.874576 6.015458 0.000000 10 N 15.518757 14.279685 13.503655 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437457 12 C 1.317841 2.204837 1.343961 6.781470 14.308881 13 C 3.585227 2.425917 1.439071 4.668407 12.091641 14 C 4.258276 3.350298 2.454871 3.766078 11.340366 15 C 4.259972 3.190858 2.854705 4.638498 12.036748 16 C 4.138704 3.715838 3.435678 5.582430 12.903703 17 C 4.758299 4.280018 4.388510 6.623837 13.701890 18 C 5.457829 4.463514 4.867100 6.864468 13.683740 19 C 5.530366 4.019483 4.467483 6.156780 12.909565 20 C 4.938459 3.329322 3.468720 5.041668 12.103396 21 C 5.697680 4.545096 3.747187 2.370522 9.902164 22 C 6.694361 5.791321 4.835840 1.340661 8.877948 23 C 8.450484 7.932156 6.804227 2.298064 7.752216 24 C 8.842342 7.968567 6.989947 1.332645 6.837374 25 C 10.262440 9.269791 8.351269 2.430962 5.370098 26 C 11.269225 10.438358 9.436122 3.704617 4.818498 27 C 12.583719 11.653961 10.700468 4.843756 3.498982 28 C 12.974708 11.826409 10.995213 5.043823 2.586985 29 C 12.117568 10.814577 10.085959 4.204695 3.500366 30 C 10.749778 9.497697 8.737538 2.823695 4.818168 31 C 14.377152 13.174345 12.375904 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865740 16.320041 33 H 2.146638 3.226606 2.126069 6.599992 14.041984 34 H 3.986617 4.119349 3.586007 5.788205 13.128248 35 H 6.246951 5.343550 5.862458 7.799074 14.376491 36 H 6.182183 4.674795 4.144179 2.545855 9.701794 37 H 9.183063 8.835871 7.652646 3.329589 7.685614 38 H 11.127245 10.504557 9.411448 4.059602 5.615661 39 H 13.387676 12.560081 11.556545 5.802916 3.480618 40 H 12.604456 11.153060 10.533937 4.841951 3.481944 41 H 10.143190 8.746797 8.094949 2.463345 5.634118 42 H 4.202122 2.490420 2.046794 4.746049 11.935382 43 H 4.000006 3.233960 2.078026 4.609261 11.868557 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249277 3.197754 1.546400 0.000000 15 C 3.984047 3.592353 2.540080 1.555157 0.000000 16 C 4.081722 3.709260 3.552286 2.553961 1.394116 17 C 4.485628 4.663090 4.678777 3.815436 2.384124 18 C 4.847798 5.426173 5.058391 4.340417 2.785649 19 C 4.741970 5.335278 4.410791 3.855618 2.433616 20 C 4.282418 4.464680 3.141439 2.575060 1.390604 21 C 5.592756 4.603354 2.497442 1.472522 2.425418 22 C 6.770790 5.501936 3.562966 2.556026 3.608965 23 C 8.786018 7.184746 5.606670 4.706807 5.825932 24 C 8.968063 7.606334 5.666939 4.772797 5.748177 25 C 10.324670 9.031844 6.987472 6.140734 7.022882 26 C 11.442081 10.006115 8.098148 7.267248 8.223406 27 C 12.700813 11.326654 9.333753 8.525219 9.418240 28 C 12.948107 11.755961 9.596191 8.809801 9.573124 29 C 11.978235 10.945871 8.685516 7.912897 8.569990 30 C 10.639249 9.576095 7.346326 6.542740 7.242260 31 C 14.317994 13.163540 10.968462 10.203218 10.926078 32 H 1.077335 3.125969 4.441443 5.199539 4.728760 33 H 3.142880 1.075933 2.840743 3.308822 3.995759 34 H 4.282107 3.495286 3.790392 2.785243 2.174722 35 H 5.598796 6.358742 6.126810 5.422442 3.867315 36 H 5.844248 5.198172 2.903766 2.187073 2.666865 37 H 9.624069 7.911679 6.513323 5.650287 6.786148 38 H 11.426881 9.846728 8.134365 7.308611 8.355220 39 H 13.573558 12.114412 10.208648 9.407716 10.344278 40 H 12.357075 11.479129 9.141031 8.408393 8.944432 41 H 9.923953 9.025104 6.717575 5.936746 6.512906 42 H 3.739528 3.331359 1.083224 2.176255 2.843717 43 H 4.119796 2.786503 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550703 4.677726 4.974501 4.273516 2.991215 22 C 4.497213 5.667530 6.084635 5.491589 4.283303 23 C 6.433452 7.632071 8.226984 7.791542 6.642433 24 C 6.548000 7.637605 8.002296 7.396749 6.291637 25 C 7.853340 8.855842 9.102868 8.433922 7.407388 26 C 8.964094 10.004535 10.346000 9.747429 8.710728 27 C 10.189054 11.167688 11.419673 10.775185 9.795629 28 C 10.430984 11.308478 11.391175 10.650551 9.754436 29 C 9.500118 10.312212 10.280142 9.467316 8.615191 30 C 8.177333 9.045236 9.079714 8.286937 7.365946 31 C 11.789947 12.620310 12.642763 11.881135 11.038019 32 H 4.729232 4.848761 5.041813 5.011858 4.815543 33 H 4.036447 5.143746 6.065112 6.030919 5.070604 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086148 2.172690 3.359775 36 H 3.948716 4.855136 4.842916 3.902199 2.688039 37 H 7.290118 8.496616 9.169832 8.804053 7.668153 38 H 8.999384 10.108111 10.586750 10.078878 8.998289 39 H 11.063591 12.066996 12.379571 11.778196 10.786663 40 H 9.919645 10.634315 10.463400 9.584552 8.825384 41 H 7.519193 8.317528 8.238546 7.371673 6.491835 42 H 4.060298 5.003691 5.087461 4.185637 2.943757 43 H 4.395974 5.619328 6.096595 5.470389 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774964 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792430 3.598290 2.551850 1.467538 0.000000 26 C 6.004179 4.716135 3.012332 2.499826 1.397100 27 C 7.200492 5.971300 4.393824 3.765317 2.413226 28 C 7.394433 6.315386 5.204325 4.250429 2.783114 29 C 6.455594 5.537948 4.960780 3.745436 2.413816 30 C 5.092613 4.157583 3.789332 2.470633 1.398124 31 C 8.773063 7.727935 6.606958 5.678413 4.211122 32 H 6.503657 7.732524 9.807534 9.938759 11.272441 33 H 4.631630 5.287275 6.662878 7.261672 8.710585 34 H 3.879965 4.602663 6.243947 6.587563 7.955478 35 H 6.012230 7.084232 9.178132 8.922918 9.965468 36 H 1.080704 2.083065 4.441432 3.854081 4.912416 37 H 4.818310 3.473108 1.077488 2.232653 2.933935 38 H 6.183193 4.826871 2.704196 2.736409 2.159553 39 H 8.131414 6.855858 5.044654 4.638416 3.393148 40 H 6.937095 6.179308 5.903193 4.610611 3.394477 41 H 4.466058 3.771743 4.062182 2.659465 2.142663 42 H 2.683857 3.863075 6.046906 5.865846 7.061308 43 H 2.811375 3.521792 5.224708 5.426336 6.748048 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707821 2.444816 1.428009 2.446397 3.707503 32 H 12.423530 13.663360 13.857824 12.841819 11.519273 33 H 9.571725 10.922357 11.468957 10.768542 9.397757 34 H 8.950868 10.230315 10.612003 9.794533 8.452735 35 H 11.205060 12.235177 12.155575 11.027883 9.879926 36 H 6.234438 7.305032 7.293900 6.206738 4.909738 37 H 2.874395 4.204696 5.250113 5.291915 4.306343 38 H 1.080104 2.124025 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256091 9.406222 9.520416 8.510188 7.224795 43 H 7.745602 8.999745 9.366537 8.566512 7.241165 31 32 33 34 35 31 C 0.000000 32 H 15.211905 0.000000 33 H 12.888568 4.154640 0.000000 34 H 11.997312 5.009410 3.572252 0.000000 35 H 13.365399 5.625236 7.019786 4.248423 0.000000 36 H 8.610300 6.655279 5.400993 4.512645 5.829792 37 H 6.580143 10.663071 7.284523 6.992199 10.106260 38 H 4.566832 12.441859 9.307466 8.857464 11.472572 39 H 2.665477 14.556776 11.644459 11.036684 13.196301 40 H 2.667042 13.167248 11.389167 10.313647 11.154562 41 H 4.582822 10.756421 8.957267 7.908337 9.025022 42 H 10.843712 4.579111 3.826538 4.525508 6.120838 43 H 10.742672 5.144391 2.779159 4.438953 7.172006 36 37 38 39 40 36 H 0.000000 37 H 5.516007 0.000000 38 H 6.585165 2.201498 0.000000 39 H 8.301855 4.644656 2.446031 0.000000 40 H 6.531428 6.313593 4.946141 4.292323 0.000000 41 H 4.104437 4.788716 4.288762 4.944385 2.472119 42 H 2.671297 7.015212 8.421309 10.333195 8.852953 43 H 3.371087 6.043234 7.693355 9.814017 9.103061 41 42 43 41 H 0.000000 42 H 6.493652 0.000000 43 H 6.735280 1.779717 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): 0.3356624 0.0584122 0.0556086 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 2821.9890743705 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 = 2821.9538842464 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= 0.000008 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3187. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 3305 2626. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2364. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3169 985. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 2 cycles NFock= 2 Conv=0.62D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001225 -0.000000216 -0.000000497 2 9 -0.000001699 0.000002923 0.000000675 3 9 0.000001165 0.000000102 0.000000511 4 8 -0.000001604 0.000000102 -0.000000581 5 1 -0.000001794 0.000000677 -0.000000371 6 7 -0.000002443 -0.000000400 -0.000001128 7 7 -0.000000837 -0.000000648 -0.000000618 8 7 -0.000001228 -0.000000788 -0.000000812 9 7 0.000000627 -0.000000205 0.000000074 10 7 0.000003648 -0.000000780 0.000001008 11 6 -0.000001597 -0.000000447 -0.000000811 12 6 -0.000002177 -0.000000635 -0.000001140 13 6 -0.000000678 -0.000000973 -0.000000680 14 6 -0.000000686 0.000000044 -0.000000288 15 6 -0.000000498 0.000000472 0.000000163 16 6 -0.000001242 0.000001571 0.000000161 17 6 -0.000000998 0.000002296 0.000000624 18 6 -0.000000164 0.000002033 0.000000930 19 6 0.000000404 0.000001644 0.000000676 20 6 0.000000307 0.000000613 0.000000462 21 6 0.000000038 -0.000000200 -0.000000110 22 6 -0.000000094 -0.000000278 -0.000000181 23 6 -0.000000607 -0.000000419 -0.000000497 24 6 0.000000332 -0.000000457 0.000000030 25 6 0.000001025 -0.000000447 0.000000237 26 6 0.000000776 -0.000000589 0.000000023 27 6 0.000001459 -0.000000764 0.000000217 28 6 0.000002401 -0.000000671 0.000000596 29 6 0.000002667 -0.000000425 0.000000738 30 6 0.000001993 -0.000000427 0.000000554 31 6 0.000003028 -0.000000631 0.000001031 32 1 -0.000001538 -0.000000279 -0.000000712 33 1 -0.000002633 -0.000000720 -0.000001329 34 1 -0.000001924 0.000001528 -0.000000055 35 1 0.000000010 0.000002811 0.000001293 36 1 0.000000759 -0.000000191 0.000000209 37 1 -0.000001022 -0.000000419 -0.000000589 38 1 0.000000051 -0.000000647 -0.000000269 39 1 0.000001235 -0.000000778 0.000000131 40 1 0.000003377 -0.000000417 0.000001122 41 1 0.000002182 -0.000000294 0.000000710 42 1 0.000000084 -0.000001176 -0.000000499 43 1 -0.000000881 -0.000001492 -0.000001011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003648 RMS 0.000001161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000228 RMS 0.000000035 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 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 45 DE= -5.91D-11 DEPred=-2.84D-12 R= 2.08D+01 Trust test= 2.08D+01 RLast= 1.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 ITU= 0 -1 -1 1 0 Eigenvalues --- 0.00091 0.00353 0.00516 0.00610 0.01002 Eigenvalues --- 0.01170 0.01356 0.01508 0.01617 0.01839 Eigenvalues --- 0.01860 0.01873 0.01953 0.02072 0.02118 Eigenvalues --- 0.02124 0.02156 0.02183 0.02188 0.02223 Eigenvalues --- 0.02226 0.02235 0.02249 0.02254 0.02260 Eigenvalues --- 0.02311 0.02361 0.02477 0.02495 0.02502 Eigenvalues --- 0.02664 0.02795 0.03696 0.04670 0.05420 Eigenvalues --- 0.05551 0.06417 0.06491 0.07121 0.07354 Eigenvalues --- 0.07969 0.08359 0.09145 0.11941 0.12686 Eigenvalues --- 0.14352 0.15722 0.15891 0.15966 0.15982 Eigenvalues --- 0.16005 0.16006 0.16016 0.16058 0.16092 Eigenvalues --- 0.16130 0.16610 0.19860 0.21802 0.22096 Eigenvalues --- 0.22710 0.23016 0.23063 0.23662 0.23796 Eigenvalues --- 0.23913 0.24305 0.24698 0.24902 0.25044 Eigenvalues --- 0.25111 0.25681 0.25820 0.25867 0.26699 Eigenvalues --- 0.28458 0.29066 0.32992 0.33954 0.34732 Eigenvalues --- 0.34915 0.35404 0.35538 0.35794 0.35842 Eigenvalues --- 0.35875 0.35930 0.35952 0.36130 0.36266 Eigenvalues --- 0.36384 0.36470 0.36775 0.38366 0.40650 Eigenvalues --- 0.41248 0.41560 0.41874 0.42316 0.42968 Eigenvalues --- 0.44000 0.45411 0.45655 0.46238 0.46725 Eigenvalues --- 0.47067 0.47187 0.47523 0.48604 0.49930 Eigenvalues --- 0.50134 0.51873 0.52197 0.52543 0.53634 Eigenvalues --- 0.53963 0.54942 0.55657 0.56945 0.57757 Eigenvalues --- 0.60530 0.67447 1.28866 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-7.02048456D-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= 9.07788759D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001319 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 3.33857 -0.00000 0.00000 0.00000 0.00000 3.33857 R2 3.16845 -0.00000 0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 -0.00000 0.00000 -0.00000 -0.00000 2.54961 R4 2.60348 0.00000 0.00000 0.00000 0.00000 2.60348 R5 1.82366 0.00000 0.00000 0.00000 0.00000 1.82366 R6 2.66043 -0.00000 0.00000 0.00000 0.00000 2.66043 R7 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R8 2.49036 -0.00000 0.00000 -0.00000 -0.00000 2.49036 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48893 0.00000 0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 0.00000 0.00000 0.00000 0.00000 2.53972 R12 2.71945 0.00000 0.00000 -0.00000 -0.00000 2.71945 R13 2.53348 0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.51833 0.00000 0.00000 -0.00000 -0.00000 2.51833 R15 2.19015 -0.00000 0.00000 -0.00000 -0.00000 2.19015 R16 2.03587 -0.00000 0.00000 -0.00000 -0.00000 2.03587 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92227 -0.00000 0.00000 0.00000 0.00000 2.92227 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05588 0.00000 0.00000 0.00000 0.00000 2.05588 R21 2.93882 -0.00000 0.00000 -0.00000 -0.00000 2.93882 R22 2.78266 -0.00000 0.00000 0.00000 0.00000 2.78266 R23 2.63450 -0.00000 0.00000 -0.00000 -0.00000 2.63450 R24 2.62786 0.00000 0.00000 0.00000 0.00000 2.62786 R25 2.61310 -0.00000 0.00000 -0.00000 -0.00000 2.61310 R26 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R27 2.63003 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R28 2.61775 -0.00000 0.00000 0.00000 0.00000 2.61775 R29 2.05252 -0.00000 0.00000 -0.00000 -0.00000 2.05252 R30 2.58171 0.00000 0.00000 0.00000 0.00000 2.58171 R31 2.60113 0.00000 0.00000 -0.00000 -0.00000 2.60113 R32 2.04223 0.00000 0.00000 0.00000 0.00000 2.04223 R33 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R34 2.03616 -0.00000 0.00000 -0.00000 -0.00000 2.03616 R35 2.77325 0.00000 0.00000 0.00000 0.00000 2.77325 R36 2.64014 -0.00000 0.00000 -0.00000 -0.00000 2.64014 R37 2.64207 0.00000 0.00000 -0.00000 -0.00000 2.64207 R38 2.61230 -0.00000 0.00000 -0.00000 -0.00000 2.61230 R39 2.04110 -0.00000 0.00000 0.00000 0.00000 2.04110 R40 2.64058 0.00000 0.00000 0.00000 0.00000 2.64058 R41 2.04052 0.00000 0.00000 -0.00000 -0.00000 2.04052 R42 2.64229 0.00000 0.00000 0.00000 0.00000 2.64229 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R45 2.04086 0.00000 0.00000 0.00000 0.00000 2.04086 R46 2.04025 -0.00000 0.00000 0.00000 0.00000 2.04025 A1 1.55281 0.00000 0.00000 0.00000 0.00000 1.55281 A2 1.90712 0.00000 0.00000 0.00000 0.00000 1.90712 A3 1.78887 0.00000 0.00000 0.00000 0.00000 1.78887 A4 1.78510 0.00000 0.00000 0.00000 0.00000 1.78510 A5 1.91589 -0.00000 0.00000 -0.00000 -0.00000 1.91589 A6 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A7 2.25339 0.00000 0.00000 0.00000 0.00000 2.25339 A8 1.95723 -0.00000 0.00000 -0.00000 -0.00000 1.95723 A9 2.01034 0.00000 0.00000 0.00000 0.00000 2.01034 A10 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 -0.00000 0.00000 -0.00000 -0.00000 2.12192 A12 1.92446 0.00000 0.00000 0.00000 0.00000 1.92446 A13 2.21970 -0.00000 0.00000 -0.00000 -0.00000 2.21970 A14 2.13902 -0.00000 0.00000 -0.00000 -0.00000 2.13902 A15 1.92989 0.00000 0.00000 0.00000 0.00000 1.92989 A16 1.87877 -0.00000 0.00000 0.00000 0.00000 1.87877 A17 1.91740 -0.00000 0.00000 -0.00000 -0.00000 1.91740 A18 1.92798 0.00000 0.00000 -0.00000 -0.00000 1.92798 A19 1.88826 -0.00000 0.00000 0.00000 0.00000 1.88826 A20 1.92181 -0.00000 0.00000 0.00000 0.00000 1.92181 A21 1.83125 -0.00000 0.00000 -0.00000 -0.00000 1.83125 A22 1.95281 -0.00000 0.00000 -0.00000 -0.00000 1.95281 A23 1.95658 -0.00000 0.00000 -0.00000 -0.00000 1.95657 A24 1.91922 0.00000 0.00000 -0.00000 -0.00000 1.91922 A25 1.94803 0.00000 0.00000 -0.00000 -0.00000 1.94803 A26 1.85764 -0.00000 0.00000 0.00000 0.00000 1.85764 A27 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A28 2.12566 0.00000 0.00000 0.00000 0.00000 2.12566 A29 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 A30 2.06487 0.00000 0.00000 -0.00000 -0.00000 2.06487 A31 2.13967 -0.00000 0.00000 -0.00000 -0.00000 2.13967 A32 2.07712 -0.00000 0.00000 0.00000 0.00000 2.07712 A33 2.06157 -0.00000 0.00000 -0.00000 -0.00000 2.06157 A34 2.08879 -0.00000 0.00000 -0.00000 -0.00000 2.08879 A35 2.13195 0.00000 0.00000 0.00000 0.00000 2.13195 A36 2.08780 0.00000 0.00000 0.00000 0.00000 2.08780 A37 2.05453 0.00000 0.00000 0.00000 0.00000 2.05453 A38 2.14004 -0.00000 0.00000 -0.00000 -0.00000 2.14004 A39 2.05210 -0.00000 0.00000 -0.00000 -0.00000 2.05210 A40 2.03362 0.00000 0.00000 -0.00000 -0.00000 2.03362 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.16342 0.00000 0.00000 0.00000 0.00000 2.16342 A43 2.22609 0.00000 0.00000 -0.00000 -0.00000 2.22609 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01429 -0.00000 0.00000 0.00000 0.00000 2.01429 A46 1.96825 -0.00000 0.00000 -0.00000 -0.00000 1.96825 A47 2.19335 0.00000 0.00000 0.00000 0.00000 2.19335 A48 2.12024 -0.00000 0.00000 -0.00000 -0.00000 2.12024 A49 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A50 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A51 2.22961 -0.00000 0.00000 -0.00000 -0.00000 2.22961 A52 1.99306 -0.00000 0.00000 0.00000 0.00000 1.99307 A53 2.10157 -0.00000 0.00000 0.00000 0.00000 2.10157 A54 2.18851 0.00000 0.00000 -0.00000 -0.00000 2.18851 A55 2.12087 -0.00000 0.00000 -0.00000 -0.00000 2.12087 A56 2.07865 -0.00000 0.00000 -0.00000 -0.00000 2.07865 A57 2.08366 0.00000 0.00000 0.00000 0.00000 2.08367 A58 2.10324 0.00000 0.00000 -0.00000 -0.00000 2.10324 A59 2.10828 -0.00000 0.00000 -0.00000 -0.00000 2.10828 A60 2.07166 -0.00000 0.00000 0.00000 0.00000 2.07166 A61 2.08848 -0.00000 0.00000 -0.00000 -0.00000 2.08848 A62 2.09983 0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09488 -0.00000 0.00000 -0.00000 -0.00000 2.09488 A64 2.09907 -0.00000 0.00000 0.00000 0.00000 2.09907 A65 2.09150 0.00000 0.00000 0.00000 0.00000 2.09150 A66 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A67 2.08761 -0.00000 0.00000 -0.00000 -0.00000 2.08761 A68 2.09416 -0.00000 0.00000 -0.00000 -0.00000 2.09416 A69 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A70 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A71 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A72 2.09930 -0.00000 0.00000 0.00000 0.00000 2.09930 A73 3.14200 -0.00000 0.00000 -0.00000 -0.00000 3.14200 A74 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00594 -0.00000 0.00000 -0.00000 -0.00000 -0.00594 D2 3.08046 -0.00000 0.00000 -0.00000 -0.00000 3.08046 D3 0.00231 0.00000 0.00000 -0.00000 -0.00000 0.00231 D4 3.13792 0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.84932 0.00000 0.00000 0.00000 0.00000 -2.84931 D6 -0.76889 0.00000 0.00000 0.00000 0.00000 -0.76889 D7 1.31659 -0.00000 0.00000 0.00000 0.00000 1.31659 D8 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00314 D9 3.13666 -0.00000 0.00000 -0.00000 -0.00000 3.13666 D10 -0.01124 0.00000 0.00000 0.00000 0.00000 -0.01124 D11 3.13337 0.00000 0.00000 0.00000 0.00000 3.13337 D12 -0.01275 0.00000 0.00000 0.00000 0.00000 -0.01275 D13 -3.04142 -0.00000 0.00000 -0.00000 -0.00000 -3.04142 D14 0.00595 0.00000 0.00000 -0.00000 -0.00000 0.00595 D15 -3.12773 0.00000 0.00000 0.00000 0.00000 -3.12773 D16 0.01588 -0.00000 0.00000 -0.00000 -0.00000 0.01588 D17 -3.12856 -0.00000 0.00000 -0.00000 -0.00000 -3.12856 D18 3.03233 0.00000 0.00000 0.00000 0.00000 3.03233 D19 -0.11212 0.00000 0.00000 0.00000 0.00000 -0.11212 D20 1.76021 0.00000 0.00000 0.00000 0.00000 1.76021 D21 -0.34728 -0.00000 0.00000 0.00000 0.00000 -0.34728 D22 -2.43999 0.00000 0.00000 0.00000 0.00000 -2.43999 D23 -1.24429 0.00000 0.00000 0.00000 0.00000 -1.24429 D24 2.93140 -0.00000 0.00000 0.00000 0.00000 2.93140 D25 0.83870 0.00000 0.00000 0.00000 0.00000 0.83870 D26 0.00804 0.00000 0.00000 0.00000 0.00000 0.00804 D27 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1.01621 D45 0.10711 0.00000 0.00000 0.00000 0.00000 0.10711 D46 -3.02570 0.00000 0.00000 0.00000 0.00000 -3.02570 D47 -1.94155 0.00000 0.00000 0.00000 0.00000 -1.94155 D48 1.20882 0.00000 0.00000 0.00000 0.00000 1.20882 D49 2.24752 -0.00000 0.00000 0.00000 0.00000 2.24752 D50 -0.88529 -0.00000 0.00000 0.00000 0.00000 -0.88529 D51 -3.08673 -0.00000 0.00000 0.00000 0.00000 -3.08673 D52 -0.00506 -0.00000 0.00000 0.00000 0.00000 -0.00506 D53 -0.02846 0.00000 0.00000 -0.00000 -0.00000 -0.02846 D54 3.05321 0.00000 0.00000 -0.00000 -0.00000 3.05321 D55 0.03888 0.00000 0.00000 -0.00000 -0.00000 0.03888 D56 3.13427 0.00000 0.00000 -0.00000 -0.00000 3.13427 D57 -3.01772 -0.00000 0.00000 0.00000 0.00000 -3.01772 D58 0.07767 -0.00000 0.00000 -0.00000 -0.00000 0.07767 D59 3.13592 -0.00000 0.00000 0.00000 0.00000 3.13592 D60 -0.05089 -0.00000 0.00000 0.00000 0.00000 -0.05089 D61 0.05206 -0.00000 0.00000 0.00000 0.00000 0.05206 D62 -3.13475 -0.00000 0.00000 0.00000 0.00000 -3.13475 D63 -3.10158 0.00000 0.00000 -0.00000 -0.00000 -3.10158 D64 0.08206 -0.00000 0.00000 -0.00000 -0.00000 0.08206 D65 0.08591 0.00000 0.00000 -0.00000 -0.00000 0.08591 D66 -3.01363 0.00000 0.00000 -0.00000 -0.00000 -3.01363 D67 -0.03782 0.00000 0.00000 0.00000 0.00000 -0.03782 D68 3.05958 0.00000 0.00000 0.00000 0.00000 3.05958 D69 3.05048 0.00000 0.00000 -0.00000 -0.00000 3.05048 D70 -0.04363 0.00000 0.00000 0.00000 0.00000 -0.04363 D71 0.08517 0.00000 0.00000 -0.00000 -0.00000 0.08517 D72 -3.11610 -0.00000 0.00000 -0.00000 -0.00000 -3.11610 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01683 0.00000 0.00000 -0.00000 -0.00000 0.01683 D75 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00174 D76 3.13365 0.00000 0.00000 -0.00000 -0.00000 3.13365 D77 -3.13332 0.00000 0.00000 0.00000 0.00000 -3.13332 D78 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D79 -3.08868 0.00000 0.00000 0.00002 0.00002 -3.08866 D80 0.05396 0.00000 0.00000 0.00002 0.00002 0.05398 D81 0.06315 0.00000 0.00000 0.00002 0.00002 0.06317 D82 -3.07739 0.00000 0.00000 0.00002 0.00002 -3.07737 D83 -3.13849 -0.00000 0.00000 -0.00000 -0.00000 -3.13849 D84 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D85 0.00205 -0.00000 0.00000 0.00000 0.00000 0.00205 D86 -3.13503 0.00000 0.00000 0.00000 0.00000 -3.13503 D87 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D88 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D89 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D90 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D91 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13654 D94 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D97 3.13939 -0.00000 0.00000 -0.00000 -0.00000 3.13939 D98 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D106 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.294481D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232961 5.345029 7.761927 2 9 0 -0.190492 7.364990 1.404096 3 9 0 2.984934 10.101590 4.850514 4 8 0 2.750429 5.900377 5.089305 5 1 0 1.807488 5.708613 5.015868 6 7 0 4.881586 6.221689 1.538589 7 7 0 4.823738 8.230810 2.567286 8 7 0 4.701903 7.230209 3.467412 9 7 0 1.897479 7.717779 8.766770 10 7 0 -0.126100 9.166914 15.928881 11 6 0 4.932439 7.573701 1.431021 12 6 0 4.726886 6.044463 2.835263 13 6 0 4.432858 7.515251 4.852075 14 6 0 2.936199 7.293471 5.171723 15 6 0 2.054725 8.057740 4.143419 16 6 0 1.276310 7.346450 3.231445 17 6 0 0.556295 8.057471 2.289031 18 6 0 0.540354 9.448913 2.264281 19 6 0 1.343787 10.158581 3.141658 20 6 0 2.091784 9.443509 4.033640 21 6 0 2.580955 7.822246 6.499322 22 6 0 2.227434 7.106036 7.620353 23 6 0 1.797209 5.503447 9.373216 24 6 0 1.660089 6.849270 9.749257 25 6 0 1.279785 7.324116 11.084757 26 6 0 1.086534 6.437886 12.147366 27 6 0 0.724870 6.907752 13.396113 28 6 0 0.552457 8.280023 13.595326 29 6 0 0.745345 9.175284 12.538737 30 6 0 1.106442 8.695437 11.294952 31 6 0 0.178061 8.769358 14.883576 32 1 0 5.059835 8.087013 0.492441 33 1 0 4.632960 5.108134 3.356894 34 1 0 1.257840 6.267805 3.199743 35 1 0 -0.142510 9.934058 1.572871 36 1 0 2.587614 8.896363 6.618275 37 1 0 1.651056 4.629207 9.985853 38 1 0 1.220210 5.374669 12.011997 39 1 0 0.576892 6.220020 14.215311 40 1 0 0.611210 10.235020 12.697865 41 1 0 1.257201 9.376947 10.471258 42 1 0 4.710497 8.546176 5.035060 43 1 0 5.017449 6.852187 5.486253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097561 0.000000 3 F 5.627313 5.426795 0.000000 4 O 2.778325 4.937091 4.214523 0.000000 5 H 2.802509 4.447517 4.551040 0.965040 0.000000 6 N 6.820094 5.201077 5.442405 4.153632 4.669561 7 N 6.482604 5.219689 3.477665 4.011248 4.631932 8 N 5.300230 5.311399 3.620191 2.864828 3.618094 9 N 2.598499 7.661140 4.711918 4.189777 4.256068 10 N 9.320467 14.636272 11.544797 11.680800 11.610015 11 C 7.234261 5.127251 4.677172 4.576486 5.108326 12 C 5.566048 5.288916 4.853444 3.001308 3.659333 13 C 4.244602 5.769446 2.964057 2.344071 3.191134 14 C 3.316643 4.896562 2.826850 1.407841 1.951935 15 C 4.525943 3.608987 2.354272 2.456200 2.518072 16 C 5.044416 2.343300 3.623751 2.777732 2.479683 17 C 6.334124 1.349196 4.078959 4.160386 3.810283 18 C 7.066179 2.369977 3.618088 5.045523 4.813180 19 C 6.731106 3.630053 2.369979 4.889200 4.850762 20 C 5.542345 4.055061 1.377705 3.755267 3.872343 21 C 2.802119 5.818190 2.842037 2.389655 2.695613 22 C 1.766697 6.674974 4.149597 2.851902 2.985379 23 C 1.676672 8.421589 6.558082 4.406594 4.362187 24 C 2.557422 8.563430 6.027477 4.878975 4.871119 25 C 3.983281 9.791761 7.034747 6.335241 6.302359 26 C 4.662693 10.858553 8.382762 7.271430 7.204851 27 C 6.038253 12.035590 9.398710 8.609341 8.534548 28 C 6.742909 12.248075 9.257796 9.101988 9.044023 29 C 6.300934 11.319593 8.061176 8.380896 8.351019 30 C 4.997654 10.063854 6.858336 7.001794 6.988525 31 C 8.164958 13.557451 10.503128 10.525012 10.459200 32 H 8.267715 5.377579 5.230348 5.589802 6.057717 33 H 5.021995 5.672081 5.466397 2.678212 3.331075 34 H 4.755617 2.554570 4.517278 2.435830 1.978160 35 H 8.062658 2.575052 4.533422 6.083172 5.788877 36 H 3.747757 6.103330 2.176101 3.367520 3.652130 37 H 2.407668 9.193605 7.622198 5.176937 5.088255 38 H 4.369169 10.884807 8.760415 7.109262 7.028673 39 H 6.719698 12.885149 10.419437 9.386715 9.295464 40 H 7.134814 11.680283 8.199590 9.014188 8.996251 41 H 4.954689 9.399852 5.924772 6.578882 6.597027 42 H 4.880710 6.212793 2.330437 3.293185 4.059507 43 H 3.899178 6.636989 3.885087 2.490561 3.439895 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961771 6.874576 6.015457 0.000000 10 N 15.518756 14.279685 13.503653 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437457 12 C 1.317841 2.204837 1.343961 6.781468 14.308878 13 C 3.585227 2.425917 1.439071 4.668405 12.091638 14 C 4.258276 3.350299 2.454871 3.766078 11.340366 15 C 4.259973 3.190859 2.854705 4.638500 12.036751 16 C 4.138703 3.715837 3.435677 5.582434 12.903709 17 C 4.758298 4.280017 4.388509 6.623841 13.701898 18 C 5.457829 4.463515 4.867099 6.864472 13.683748 19 C 5.530368 4.019485 4.467485 6.156783 12.909571 20 C 4.938461 3.329325 3.468721 5.041669 12.103399 21 C 5.697681 4.545097 3.747187 2.370522 9.902164 22 C 6.694360 5.791321 4.835839 1.340662 8.877949 23 C 8.450482 7.932154 6.804225 2.298064 7.752216 24 C 8.842340 7.968566 6.989945 1.332645 6.837374 25 C 10.262439 9.269790 8.351267 2.430962 5.370098 26 C 11.269220 10.438353 9.436116 3.704617 4.818498 27 C 12.583714 11.653957 10.700462 4.843756 3.498982 28 C 12.974707 11.826408 10.995211 5.043823 2.586985 29 C 12.117569 10.814581 10.085961 4.204696 3.500366 30 C 10.749780 9.497701 8.737541 2.823696 4.818168 31 C 14.377151 13.174345 12.375902 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865740 16.320042 33 H 2.146638 3.226606 2.126069 6.599990 14.041980 34 H 3.986614 4.119347 3.586005 5.788208 13.128254 35 H 6.246951 5.343550 5.862458 7.799079 14.376501 36 H 6.182184 4.674797 4.144180 2.545855 9.701795 37 H 9.183060 8.835870 7.652644 3.329589 7.685613 38 H 11.127237 10.504548 9.411437 4.059601 5.615661 39 H 13.387669 12.560074 11.556537 5.802915 3.480618 40 H 12.604459 11.153066 10.533942 4.841952 3.481945 41 H 10.143195 8.746805 8.094956 2.463346 5.634118 42 H 4.202122 2.490420 2.046795 4.746048 11.935380 43 H 4.000006 3.233960 2.078026 4.609257 11.868552 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249277 3.197754 1.546400 0.000000 15 C 3.984048 3.592353 2.540080 1.555156 0.000000 16 C 4.081721 3.709259 3.552285 2.553960 1.394115 17 C 4.485628 4.663089 4.678776 3.815436 2.384124 18 C 4.847799 5.426173 5.058391 4.340417 2.785649 19 C 4.741973 5.335279 4.410791 3.855618 2.433617 20 C 4.282421 4.464681 3.141439 2.575060 1.390605 21 C 5.592757 4.603354 2.497442 1.472522 2.425419 22 C 6.770790 5.501935 3.562965 2.556026 3.608966 23 C 8.786016 7.184743 5.606668 4.706806 5.825934 24 C 8.968062 7.606331 5.666937 4.772797 5.748179 25 C 10.324669 9.031842 6.987469 6.140734 7.022885 26 C 11.442077 10.006109 8.098140 7.267247 8.223411 27 C 12.700810 11.326648 9.333746 8.525218 9.418245 28 C 12.948106 11.755958 9.596188 8.809801 9.573127 29 C 11.978238 10.945872 8.685519 7.912898 8.569991 30 C 10.639252 9.576096 7.346329 6.542740 7.242259 31 C 14.317994 13.163538 10.968460 10.203218 10.926081 32 H 1.077335 3.125969 4.441443 5.199540 4.728761 33 H 3.142880 1.075933 2.840743 3.308821 3.995759 34 H 4.282104 3.495283 3.790391 2.785243 2.174722 35 H 5.598796 6.358742 6.126810 5.422442 3.867315 36 H 5.844249 5.198173 2.903766 2.187073 2.666866 37 H 9.624067 7.911676 6.513321 5.650287 6.786149 38 H 11.426874 9.846718 8.134352 7.308609 8.355227 39 H 13.573552 12.114403 10.208638 9.407715 10.344284 40 H 12.357080 11.479133 9.141037 8.408395 8.944431 41 H 9.923959 9.025109 6.717584 5.936748 6.512903 42 H 3.739528 3.331359 1.083224 2.176255 2.843716 43 H 4.119796 2.786503 1.087926 2.150643 3.469048 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814373 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353209 1.366184 0.000000 21 C 3.550704 4.677727 4.974502 4.273518 2.991216 22 C 4.497216 5.667533 6.084638 5.491591 4.283304 23 C 6.433455 7.632075 8.226988 7.791545 6.642435 24 C 6.548004 7.637610 8.002301 7.396753 6.291639 25 C 7.853345 8.855848 9.102874 8.433926 7.407390 26 C 8.964104 10.004548 10.346012 9.747437 8.710732 27 C 10.189064 11.167701 11.419686 10.775194 9.795633 28 C 10.430990 11.308486 11.391182 10.650557 9.754439 29 C 9.500118 10.312212 10.280143 9.467317 8.615191 30 C 8.177332 9.045235 9.079713 8.286937 7.365946 31 C 11.789953 12.620317 12.642771 11.881140 11.038023 32 H 4.729232 4.848761 5.041815 5.011861 4.815547 33 H 4.036445 5.143745 6.065112 6.030920 5.070604 34 H 1.079269 2.127079 3.392539 3.892158 3.387615 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948717 4.855137 4.842917 3.902200 2.688040 37 H 7.290122 8.496621 9.169836 8.804056 7.668154 38 H 8.999398 10.108129 10.586767 10.078889 8.998294 39 H 11.063604 12.067013 12.379588 11.778208 10.786668 40 H 9.919642 10.634311 10.463396 9.584550 8.825384 41 H 7.519187 8.317519 8.238538 7.371667 6.491833 42 H 4.060297 5.003690 5.087460 4.185637 2.943757 43 H 4.395973 5.619327 6.096595 5.470389 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774964 2.413693 0.000000 24 C 3.515218 2.218117 1.404084 0.000000 25 C 4.792430 3.598290 2.551850 1.467538 0.000000 26 C 6.004178 4.716135 3.012332 2.499826 1.397100 27 C 7.200492 5.971300 4.393824 3.765317 2.413226 28 C 7.394433 6.315386 5.204325 4.250429 2.783114 29 C 6.455595 5.537949 4.960780 3.745436 2.413816 30 C 5.092614 4.157583 3.789331 2.470633 1.398124 31 C 8.773063 7.727935 6.606958 5.678413 4.211122 32 H 6.503658 7.732525 9.807533 9.938759 11.272441 33 H 4.631629 5.287272 6.662874 7.261668 8.710581 34 H 3.879967 4.602666 6.243951 6.587567 7.955483 35 H 6.012231 7.084234 9.178137 8.922924 9.965475 36 H 1.080704 2.083065 4.441432 3.854081 4.912416 37 H 4.818310 3.473109 1.077488 2.232653 2.933934 38 H 6.183191 4.826870 2.704197 2.736409 2.159553 39 H 8.131413 6.855858 5.044654 4.638416 3.393148 40 H 6.937097 6.179309 5.903192 4.610611 3.394477 41 H 4.466060 3.771744 4.062181 2.659465 2.142663 42 H 2.683857 3.863075 6.046904 5.865845 7.061306 43 H 2.811374 3.521790 5.224704 5.426332 6.748043 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707821 2.444816 1.428009 2.446397 3.707503 32 H 12.423527 13.663357 13.857824 12.841822 11.519276 33 H 9.571718 10.922349 11.468953 10.768542 9.397757 34 H 8.950879 10.230325 10.612009 9.794534 8.452735 35 H 11.205075 12.235192 12.155584 11.027884 9.879925 36 H 6.234436 7.305031 7.293900 6.206740 4.909740 37 H 2.874394 4.204695 5.250112 5.291913 4.306341 38 H 1.080104 2.124025 3.375486 3.866217 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864594 3.385219 2.139424 1.079656 42 H 8.256082 9.406214 9.520414 8.510192 7.224800 43 H 7.745590 8.999734 9.366532 8.566515 7.241169 31 32 33 34 35 31 C 0.000000 32 H 15.211906 0.000000 33 H 12.888565 4.154640 0.000000 34 H 11.997318 5.009407 3.572249 0.000000 35 H 13.365409 5.625237 7.019785 4.248423 0.000000 36 H 8.610301 6.655281 5.400993 4.512646 5.829793 37 H 6.580141 10.663070 7.284519 6.992204 10.106265 38 H 4.566833 12.441853 9.307455 8.857479 11.472593 39 H 2.665477 14.556771 11.644449 11.036698 13.196321 40 H 2.667042 13.167254 11.389169 10.313644 11.154558 41 H 4.582823 10.756428 8.957270 7.908331 9.025012 42 H 10.843710 4.579111 3.826538 4.525506 6.120837 43 H 10.742667 5.144390 2.779160 4.438952 7.172006 36 37 38 39 40 36 H 0.000000 37 H 5.516007 0.000000 38 H 6.585162 2.201500 0.000000 39 H 8.301853 4.644656 2.446031 0.000000 40 H 6.531431 6.313591 4.946141 4.292324 0.000000 41 H 4.104441 4.788714 4.288762 4.944385 2.472119 42 H 2.671298 7.015210 8.421295 10.333184 8.852962 43 H 3.371086 6.043231 7.693336 9.814002 9.103068 41 42 43 41 H 0.000000 42 H 6.493664 0.000000 43 H 6.735291 1.779717 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): 0.3356626 0.0584122 0.0556086 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 2821.9889736380 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 = 2821.9537835150 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= -0.000020 0.000011 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2534 363. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2140 421. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.18D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001187 -0.000000299 -0.000000639 2 9 -0.000001759 0.000002874 0.000000603 3 9 0.000000904 -0.000000126 0.000000274 4 8 -0.000001612 0.000000012 -0.000000613 5 1 -0.000001754 0.000000727 -0.000000346 6 7 -0.000002438 -0.000000421 -0.000001108 7 7 -0.000000853 -0.000000602 -0.000000629 8 7 -0.000001228 -0.000000796 -0.000000825 9 7 0.000000608 -0.000000291 0.000000149 10 7 0.000003620 -0.000000739 0.000001105 11 6 -0.000001601 -0.000000430 -0.000000798 12 6 -0.000002180 -0.000000669 -0.000001145 13 6 -0.000000638 -0.000000954 -0.000000675 14 6 -0.000000674 -0.000000126 -0.000000337 15 6 -0.000000477 0.000000977 0.000000161 16 6 -0.000001235 0.000001420 0.000000202 17 6 -0.000001093 0.000002097 0.000000518 18 6 -0.000000097 0.000002370 0.000000958 19 6 0.000000694 0.000001203 0.000001051 20 6 0.000000411 0.000000964 0.000000474 21 6 0.000000036 -0.000000111 -0.000000095 22 6 -0.000000130 -0.000000243 -0.000000056 23 6 -0.000000640 -0.000000292 -0.000000353 24 6 0.000000346 -0.000000427 -0.000000030 25 6 0.000001051 -0.000000471 0.000000136 26 6 0.000000769 -0.000000595 0.000000016 27 6 0.000001407 -0.000000584 0.000000280 28 6 0.000002373 -0.000000579 0.000000678 29 6 0.000002655 -0.000000537 0.000000897 30 6 0.000001987 -0.000000407 0.000000614 31 6 0.000003130 -0.000000779 0.000000675 32 1 -0.000001542 -0.000000275 -0.000000717 33 1 -0.000002634 -0.000000709 -0.000001329 34 1 -0.000001932 0.000001477 -0.000000065 35 1 -0.000000072 0.000002820 0.000001227 36 1 0.000000753 -0.000000171 0.000000207 37 1 -0.000001019 -0.000000438 -0.000000592 38 1 0.000000032 -0.000000672 -0.000000283 39 1 0.000001221 -0.000000792 0.000000107 40 1 0.000003407 -0.000000455 0.000001101 41 1 0.000002206 -0.000000293 0.000000703 42 1 0.000000071 -0.000001164 -0.000000500 43 1 -0.000000886 -0.000001494 -0.000000999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003620 RMS 0.000001162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000253 RMS 0.000000039 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 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 46 DE= -1.27D-11 DEPred=-1.29D-12 R= 9.84D+00 Trust test= 9.84D+00 RLast= 4.21D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 ITU= 1 0 -1 -1 1 0 Eigenvalues --- 0.00089 0.00327 0.00507 0.00615 0.00999 Eigenvalues --- 0.01169 0.01353 0.01516 0.01617 0.01839 Eigenvalues --- 0.01862 0.01880 0.01945 0.02076 0.02118 Eigenvalues --- 0.02124 0.02163 0.02183 0.02188 0.02223 Eigenvalues --- 0.02226 0.02236 0.02252 0.02255 0.02261 Eigenvalues --- 0.02313 0.02359 0.02478 0.02497 0.02503 Eigenvalues --- 0.02667 0.02800 0.03702 0.04681 0.05429 Eigenvalues --- 0.05552 0.06411 0.06501 0.07129 0.07384 Eigenvalues --- 0.07968 0.08362 0.09137 0.11972 0.12704 Eigenvalues --- 0.14555 0.15738 0.15893 0.15963 0.15984 Eigenvalues --- 0.16004 0.16007 0.16017 0.16063 0.16086 Eigenvalues --- 0.16131 0.16613 0.19820 0.21853 0.22106 Eigenvalues --- 0.22721 0.23020 0.23078 0.23662 0.23795 Eigenvalues --- 0.23912 0.24328 0.24709 0.24903 0.25045 Eigenvalues --- 0.25111 0.25693 0.25835 0.25877 0.26728 Eigenvalues --- 0.28468 0.29091 0.32989 0.34035 0.34727 Eigenvalues --- 0.34919 0.35395 0.35531 0.35792 0.35843 Eigenvalues --- 0.35876 0.35934 0.35953 0.36134 0.36271 Eigenvalues --- 0.36389 0.36478 0.36802 0.38269 0.40720 Eigenvalues --- 0.41324 0.41540 0.42020 0.42363 0.42968 Eigenvalues --- 0.43930 0.45446 0.45698 0.46239 0.46730 Eigenvalues --- 0.47067 0.47183 0.47532 0.48553 0.49919 Eigenvalues --- 0.50161 0.52036 0.52263 0.52568 0.53636 Eigenvalues --- 0.53967 0.54892 0.55690 0.56956 0.57798 Eigenvalues --- 0.60555 0.67523 1.28896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-1.99339884D-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= 8.89814005D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006227 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 3.33857 0.00000 0.00000 -0.00000 -0.00000 3.33857 R2 3.16845 0.00000 0.00000 0.00000 0.00000 3.16845 R3 2.54961 0.00000 0.00000 -0.00000 -0.00000 2.54961 R4 2.60348 -0.00000 0.00000 -0.00000 -0.00000 2.60348 R5 1.82366 -0.00000 0.00000 -0.00000 -0.00000 1.82366 R6 2.66043 0.00000 0.00000 -0.00000 -0.00000 2.66043 R7 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R8 2.49036 -0.00000 0.00000 -0.00000 -0.00000 2.49036 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48893 -0.00000 0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 0.00000 0.00000 0.00000 0.00000 2.53972 R12 2.71945 -0.00000 0.00000 -0.00000 -0.00000 2.71945 R13 2.53348 0.00000 0.00000 -0.00000 -0.00000 2.53348 R14 2.51833 -0.00000 0.00000 0.00000 0.00000 2.51833 R15 2.19015 0.00000 0.00000 0.00000 0.00000 2.19015 R16 2.03587 0.00000 0.00000 -0.00000 -0.00000 2.03587 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92227 -0.00000 0.00000 -0.00000 -0.00000 2.92227 R19 2.04700 0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05588 0.00000 0.00000 -0.00000 -0.00000 2.05588 R21 2.93882 0.00000 0.00000 0.00000 0.00000 2.93882 R22 2.78266 0.00000 0.00000 0.00000 0.00000 2.78266 R23 2.63450 0.00000 0.00000 0.00000 0.00000 2.63450 R24 2.62786 -0.00000 0.00000 -0.00000 -0.00000 2.62786 R25 2.61310 0.00000 0.00000 -0.00000 -0.00000 2.61310 R26 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R27 2.63003 0.00000 0.00000 0.00000 0.00000 2.63003 R28 2.61775 0.00000 0.00000 -0.00000 -0.00000 2.61775 R29 2.05252 0.00000 0.00000 0.00000 0.00000 2.05252 R30 2.58171 -0.00000 0.00000 -0.00000 -0.00000 2.58171 R31 2.60113 0.00000 0.00000 0.00000 0.00000 2.60113 R32 2.04223 0.00000 0.00000 0.00000 0.00000 2.04223 R33 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R34 2.03616 0.00000 0.00000 -0.00000 -0.00000 2.03616 R35 2.77325 -0.00000 0.00000 0.00000 0.00000 2.77325 R36 2.64014 -0.00000 0.00000 0.00000 0.00000 2.64014 R37 2.64207 -0.00000 0.00000 0.00000 0.00000 2.64207 R38 2.61230 0.00000 0.00000 -0.00000 -0.00000 2.61230 R39 2.04110 0.00000 0.00000 -0.00000 -0.00000 2.04110 R40 2.64058 -0.00000 0.00000 -0.00000 -0.00000 2.64058 R41 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R42 2.64229 -0.00000 0.00000 -0.00000 -0.00000 2.64229 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R45 2.04086 -0.00000 0.00000 -0.00000 -0.00000 2.04086 R46 2.04025 0.00000 0.00000 -0.00000 -0.00000 2.04025 A1 1.55281 -0.00000 0.00000 0.00000 0.00000 1.55281 A2 1.90712 -0.00000 0.00000 0.00000 0.00000 1.90712 A3 1.78887 0.00000 0.00000 -0.00000 -0.00000 1.78887 A4 1.78510 -0.00000 0.00000 -0.00000 -0.00000 1.78510 A5 1.91589 0.00000 0.00000 -0.00000 -0.00000 1.91589 A6 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A7 2.25339 0.00000 0.00000 -0.00000 -0.00000 2.25339 A8 1.95723 -0.00000 0.00000 0.00000 0.00000 1.95723 A9 2.01034 0.00000 0.00000 0.00000 0.00000 2.01034 A10 2.15090 -0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 -0.00000 0.00000 -0.00000 -0.00000 2.12192 A12 1.92446 -0.00000 0.00000 0.00000 0.00000 1.92446 A13 2.21970 0.00000 0.00000 -0.00000 -0.00000 2.21970 A14 2.13902 -0.00000 0.00000 0.00000 0.00000 2.13902 A15 1.92989 -0.00000 0.00000 -0.00000 -0.00000 1.92989 A16 1.87877 0.00000 0.00000 0.00000 0.00000 1.87877 A17 1.91740 0.00000 0.00000 0.00000 0.00000 1.91740 A18 1.92798 -0.00000 0.00000 0.00000 0.00000 1.92798 A19 1.88826 0.00000 0.00000 -0.00000 -0.00000 1.88826 A20 1.92181 -0.00000 0.00000 0.00000 0.00000 1.92181 A21 1.83125 0.00000 0.00000 0.00000 0.00000 1.83125 A22 1.95281 -0.00000 0.00000 -0.00000 -0.00000 1.95281 A23 1.95657 0.00000 0.00000 0.00000 0.00000 1.95658 A24 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A25 1.94803 -0.00000 0.00000 0.00000 0.00000 1.94803 A26 1.85764 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.01429 A46 1.96825 0.00000 0.00000 -0.00000 -0.00000 1.96825 A47 2.19335 -0.00000 0.00000 0.00000 0.00000 2.19335 A48 2.12024 0.00000 0.00000 0.00000 0.00000 2.12024 A49 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A50 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10017 A51 2.22961 -0.00000 0.00000 0.00000 0.00000 2.22961 A52 1.99307 0.00000 0.00000 -0.00000 -0.00000 1.99306 A53 2.10157 -0.00000 0.00000 -0.00000 -0.00000 2.10157 A54 2.18851 0.00000 0.00000 0.00000 0.00000 2.18851 A55 2.12087 0.00000 0.00000 0.00000 0.00000 2.12087 A56 2.07865 0.00000 0.00000 -0.00000 -0.00000 2.07865 A57 2.08367 -0.00000 0.00000 -0.00000 -0.00000 2.08366 A58 2.10324 -0.00000 0.00000 0.00000 0.00000 2.10324 A59 2.10828 0.00000 0.00000 0.00000 0.00000 2.10828 A60 2.07166 0.00000 0.00000 -0.00000 -0.00000 2.07165 A61 2.08848 0.00000 0.00000 0.00000 0.00000 2.08848 A62 2.09983 -0.00000 0.00000 -0.00000 -0.00000 2.09983 A63 2.09488 0.00000 0.00000 0.00000 0.00000 2.09488 A64 2.09907 0.00000 0.00000 -0.00000 -0.00000 2.09907 A65 2.09150 -0.00000 0.00000 0.00000 0.00000 2.09150 A66 2.09262 -0.00000 0.00000 0.00000 0.00000 2.09262 A67 2.08761 0.00000 0.00000 0.00000 0.00000 2.08761 A68 2.09416 0.00000 0.00000 -0.00000 -0.00000 2.09416 A69 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A70 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A71 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09930 0.00000 0.00000 -0.00000 -0.00000 2.09930 A73 3.14200 0.00000 0.00000 -0.00000 -0.00000 3.14200 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D1 -0.00594 0.00000 0.00000 0.00000 0.00000 -0.00594 D2 3.08046 0.00000 0.00000 0.00000 0.00000 3.08046 D3 0.00231 -0.00000 0.00000 0.00000 0.00000 0.00231 D4 3.13792 -0.00000 0.00000 0.00001 0.00001 3.13793 D5 -2.84931 -0.00000 0.00000 0.00000 0.00000 -2.84931 D6 -0.76889 -0.00000 0.00000 0.00000 0.00000 -0.76889 D7 1.31659 -0.00000 0.00000 -0.00000 -0.00000 1.31659 D8 0.00314 0.00000 0.00000 -0.00000 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0.00803 D27 -3.08098 -0.00000 0.00000 -0.00001 -0.00001 -3.08098 D28 -0.00635 0.00000 0.00000 0.00000 0.00000 -0.00634 D29 -3.13879 0.00000 0.00000 0.00000 0.00000 -3.13879 D30 1.21141 0.00000 0.00000 0.00000 0.00000 1.21142 D31 -0.89141 0.00000 0.00000 0.00000 0.00000 -0.89140 D32 -2.94889 0.00000 0.00000 0.00000 0.00000 -2.94889 D33 -2.99383 -0.00000 0.00000 0.00000 0.00000 -2.99383 D34 1.18653 -0.00000 0.00000 0.00000 0.00000 1.18654 D35 -0.87095 0.00000 0.00000 0.00000 0.00000 -0.87095 D36 -0.88908 -0.00000 0.00000 0.00000 0.00000 -0.88908 D37 -2.99190 -0.00000 0.00000 0.00000 0.00000 -2.99190 D38 1.23380 0.00000 0.00000 0.00000 0.00000 1.23380 D39 -0.06905 0.00000 0.00000 0.00000 0.00000 -0.06905 D40 -3.12420 -0.00000 0.00000 0.00000 0.00000 -3.12419 D41 1.95868 0.00000 0.00000 0.00000 0.00000 1.95869 D42 -1.09646 0.00000 0.00000 0.00000 0.00000 -1.09646 D43 -2.21183 0.00000 0.00000 0.00001 0.00001 -2.21182 D44 1.01621 0.00000 0.00000 0.00000 0.00000 1.01622 D45 0.10711 -0.00000 0.00000 -0.00001 -0.00001 0.10710 D46 -3.02570 -0.00000 0.00000 -0.00000 -0.00000 -3.02571 D47 -1.94155 -0.00000 0.00000 -0.00001 -0.00001 -1.94156 D48 1.20882 -0.00000 0.00000 -0.00001 -0.00001 1.20882 D49 2.24752 -0.00000 0.00000 -0.00001 -0.00001 2.24751 D50 -0.88529 -0.00000 0.00000 -0.00001 -0.00001 -0.88530 D51 -3.08673 -0.00000 0.00000 -0.00000 -0.00000 -3.08673 D52 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D53 -0.02846 -0.00000 0.00000 0.00000 0.00000 -0.02846 D54 3.05321 0.00000 0.00000 -0.00000 -0.00000 3.05321 D55 0.03888 0.00000 0.00000 0.00000 0.00000 0.03888 D56 3.13427 0.00000 0.00000 0.00000 0.00000 3.13427 D57 -3.01772 -0.00000 0.00000 0.00000 0.00000 -3.01772 D58 0.07767 0.00000 0.00000 0.00000 0.00000 0.07767 D59 3.13592 0.00000 0.00000 0.00000 0.00000 3.13592 D60 -0.05089 0.00000 0.00000 -0.00000 -0.00000 -0.05089 D61 0.05206 -0.00000 0.00000 0.00000 0.00000 0.05206 D62 -3.13475 -0.00000 0.00000 -0.00000 -0.00000 -3.13475 D63 -3.10158 -0.00000 0.00000 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-0.00010 0.06307 D82 -3.07737 -0.00000 0.00000 -0.00010 -0.00010 -3.07747 D83 -3.13849 0.00000 0.00000 0.00000 0.00000 -3.13849 D84 0.00762 -0.00000 0.00000 -0.00001 -0.00001 0.00762 D85 0.00205 0.00000 0.00000 -0.00000 -0.00000 0.00205 D86 -3.13503 -0.00000 0.00000 -0.00001 -0.00001 -3.13503 D87 3.13865 0.00000 0.00000 -0.00000 -0.00000 3.13865 D88 -0.00152 -0.00000 0.00000 -0.00000 -0.00000 -0.00152 D89 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D90 3.14110 -0.00000 0.00000 0.00000 0.00000 3.14110 D91 -0.00063 -0.00000 0.00000 -0.00000 -0.00000 -0.00063 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13654 0.00000 0.00000 0.00001 0.00001 3.13655 D94 -0.00380 0.00000 0.00000 0.00001 0.00001 -0.00379 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14090 0.00000 0.00000 -0.00000 -0.00000 3.14090 D97 3.13939 0.00000 0.00000 0.00000 0.00000 3.13939 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00193 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D106 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000385 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-1.902756D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233001 5.345029 7.761934 2 9 0 -0.190516 7.364945 1.404132 3 9 0 2.984920 10.101590 4.850505 4 8 0 2.750464 5.900375 5.089310 5 1 0 1.807526 5.708600 5.015881 6 7 0 4.881585 6.221714 1.538574 7 7 0 4.823718 8.230835 2.567272 8 7 0 4.701908 7.230231 3.467399 9 7 0 1.897495 7.717777 8.766772 10 7 0 -0.126135 9.166923 15.928864 11 6 0 4.932416 7.573727 1.431005 12 6 0 4.726903 6.044485 2.835250 13 6 0 4.432872 7.515269 4.852065 14 6 0 2.936218 7.293471 5.171725 15 6 0 2.054725 8.057728 4.143427 16 6 0 1.276308 7.346427 3.231465 17 6 0 0.556274 8.057436 2.289057 18 6 0 0.540318 9.448879 2.264303 19 6 0 1.343753 10.158558 3.141669 20 6 0 2.091769 9.443497 4.033644 21 6 0 2.580975 7.822246 6.499325 22 6 0 2.227459 7.106035 7.620357 23 6 0 1.797239 5.503445 9.373221 24 6 0 1.660105 6.849269 9.749259 25 6 0 1.279791 7.324116 11.084755 26 6 0 1.086428 6.437879 12.147339 27 6 0 0.724754 6.907748 13.396082 28 6 0 0.552442 8.280028 13.595317 29 6 0 0.745441 9.175296 12.538754 30 6 0 1.106546 8.695447 11.294973 31 6 0 0.178035 8.769366 14.883563 32 1 0 5.059793 8.087041 0.492425 33 1 0 4.632997 5.108155 3.356882 34 1 0 1.257849 6.267782 3.199766 35 1 0 -0.142561 9.934014 1.572901 36 1 0 2.587626 8.896363 6.618276 37 1 0 1.651099 4.629204 9.985859 38 1 0 1.220018 5.374654 12.011952 39 1 0 0.576688 6.220010 14.215259 40 1 0 0.611385 10.235039 12.697900 41 1 0 1.257391 9.376962 10.471299 42 1 0 4.710501 8.546198 5.035049 43 1 0 5.017476 6.852212 5.486238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097545 0.000000 3 F 5.627315 5.426795 0.000000 4 O 2.778327 4.937091 4.214523 0.000000 5 H 2.802503 4.447514 4.551040 0.965040 0.000000 6 N 6.820102 5.201083 5.442395 4.153633 4.669560 7 N 6.482608 5.219693 3.477651 4.011247 4.631929 8 N 5.300238 5.311405 3.620184 2.864829 3.618095 9 N 2.598499 7.661118 4.711921 4.189777 4.256063 10 N 9.320469 14.636226 11.544795 11.680800 11.610006 11 C 7.234266 5.127255 4.677159 4.576485 5.108324 12 C 5.566058 5.288924 4.853437 3.001310 3.659335 13 C 4.244611 5.769450 2.964055 2.344071 3.191134 14 C 3.316644 4.896563 2.826850 1.407840 1.951935 15 C 4.525938 3.608988 2.354272 2.456200 2.518072 16 C 5.044404 2.343300 3.623751 2.777732 2.479680 17 C 6.334111 1.349196 4.078959 4.160385 3.810280 18 C 7.066167 2.369977 3.618087 5.045522 4.813178 19 C 6.731098 3.630053 2.369978 4.889199 4.850761 20 C 5.542341 4.055062 1.377704 3.755266 3.872343 21 C 2.802120 5.818184 2.842039 2.389656 2.695613 22 C 1.766696 6.674959 4.149599 2.851903 2.985375 23 C 1.676672 8.421563 6.558085 4.406596 4.362179 24 C 2.557422 8.563402 6.027480 4.878976 4.871111 25 C 3.983282 9.791727 7.034749 6.335242 6.302351 26 C 4.662695 10.858477 8.382770 7.271430 7.204826 27 C 6.038255 12.035514 9.398716 8.609342 8.534525 28 C 6.742911 12.248034 9.257795 9.101989 9.044015 29 C 6.300936 11.319593 8.061169 8.380898 8.351025 30 C 4.997655 10.063862 6.858329 7.001795 6.988535 31 C 8.164960 13.557407 10.503127 10.525013 10.459191 32 H 8.267718 5.377581 5.230332 5.589800 6.057713 33 H 5.022010 5.672090 5.466394 2.678218 3.331081 34 H 4.755604 2.554570 4.517278 2.435829 1.978156 35 H 8.062643 2.575053 4.533422 6.083171 5.788875 36 H 3.747757 6.103327 2.176104 3.367521 3.652130 37 H 2.407666 9.193577 7.622201 5.176937 5.088246 38 H 4.369172 10.884700 8.760429 7.109263 7.028634 39 H 6.719700 12.885047 10.419446 9.386715 9.295432 40 H 7.134816 11.680311 8.199578 9.014190 8.996267 41 H 4.954690 9.399902 5.924758 6.578885 6.597053 42 H 4.880717 6.212799 2.330435 3.293185 4.059507 43 H 3.899192 6.636992 3.885086 2.490560 3.439893 6 7 8 9 10 6 N 0.000000 7 N 2.257905 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961774 6.874577 6.015463 0.000000 10 N 15.518762 14.279687 13.503662 7.582260 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781475 14.308890 13 C 3.585227 2.425917 1.439071 4.668413 12.091650 14 C 4.258275 3.350296 2.454870 3.766078 11.340365 15 C 4.259970 3.190854 2.854705 4.638491 12.036735 16 C 4.138706 3.715837 3.435681 5.582419 12.903682 17 C 4.758300 4.280017 4.388513 6.623823 13.701861 18 C 5.457828 4.463512 4.867101 6.864455 13.683709 19 C 5.530362 4.019478 4.467482 6.156770 12.909542 20 C 4.938455 3.329315 3.468718 5.041662 12.103382 21 C 5.697680 4.545094 3.747187 2.370522 9.902162 22 C 6.694363 5.791321 4.835844 1.340661 8.877948 23 C 8.450491 7.932161 6.804236 2.298064 7.752219 24 C 8.842348 7.968570 6.989955 1.332645 6.837375 25 C 10.262446 9.269794 8.351277 2.430962 5.370098 26 C 11.269243 10.438377 9.436147 3.704619 4.818498 27 C 12.583735 11.653978 10.700491 4.843757 3.498981 28 C 12.974714 11.826411 10.995221 5.043822 2.586985 29 C 12.117562 10.814565 10.085950 4.204692 3.500366 30 C 10.749771 9.497683 8.737528 2.823692 4.818168 31 C 14.377157 13.174347 12.375911 6.440304 1.158976 32 H 2.146073 2.093179 3.116517 8.865738 16.320039 33 H 2.146637 3.226606 2.126069 6.600001 14.041997 34 H 3.986621 4.119350 3.586012 5.788194 13.128228 35 H 6.246951 5.343549 5.862460 7.799058 14.376452 36 H 6.182181 4.674791 4.144178 2.545856 9.701792 37 H 9.183069 8.835875 7.652653 3.329590 7.685620 38 H 11.127275 10.504590 9.411489 4.059606 5.615660 39 H 13.387699 12.560107 11.556578 5.802917 3.480617 40 H 12.604442 11.153036 10.533917 4.841947 3.481945 41 H 10.143173 8.746768 8.094922 2.463339 5.634117 42 H 4.202122 2.490421 2.046795 4.746055 11.935391 43 H 4.000006 3.233961 2.078026 4.609272 11.868575 11 12 13 14 15 11 C 0.000000 12 C 2.086316 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249274 3.197754 1.546399 0.000000 15 C 3.984043 3.592354 2.540081 1.555157 0.000000 16 C 4.081721 3.709264 3.552288 2.553961 1.394116 17 C 4.485627 4.663094 4.678779 3.815436 2.384124 18 C 4.847795 5.426174 5.058393 4.340417 2.785649 19 C 4.741964 5.335277 4.410792 3.855618 2.433616 20 C 4.282411 4.464679 3.141439 2.575060 1.390604 21 C 5.592754 4.603355 2.497443 1.472522 2.425416 22 C 6.770790 5.501941 3.562971 2.556026 3.608960 23 C 8.786023 7.184756 5.606680 4.706808 5.825925 24 C 8.968066 7.606343 5.666949 4.772798 5.748169 25 C 10.324673 9.031854 6.987482 6.140735 7.022873 26 C 11.442097 10.006139 8.098178 7.267252 8.223388 27 C 12.700827 11.326676 9.333781 8.525222 9.418222 28 C 12.948109 11.755970 9.596200 8.809801 9.573113 29 C 11.978225 10.945867 8.685507 7.912894 8.569988 30 C 10.639238 9.576089 7.346314 6.542736 7.242260 31 C 14.317996 13.163549 10.968471 10.203217 10.926066 32 H 1.077335 3.125969 4.441443 5.199536 4.728754 33 H 3.142880 1.075933 2.840743 3.308825 3.995762 34 H 4.282109 3.495292 3.790394 2.785244 2.174722 35 H 5.598793 6.358744 6.126812 5.422442 3.867315 36 H 5.844243 5.198172 2.903766 2.187073 2.666864 37 H 9.624073 7.911688 6.513331 5.650287 6.786140 38 H 11.426909 9.846765 8.134412 7.308619 8.355196 39 H 13.573579 12.114442 10.208686 9.407721 10.344254 40 H 12.357055 11.479116 9.141009 8.408388 8.944435 41 H 9.923930 9.025085 6.717542 5.936740 6.512916 42 H 3.739529 3.331359 1.083224 2.176254 2.843719 43 H 4.119797 2.786502 1.087926 2.150642 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550700 4.677722 4.974497 4.273514 2.991214 22 C 4.497205 5.667520 6.084626 5.491583 4.283299 23 C 6.433438 7.632054 8.226968 7.791532 6.642427 24 C 6.547985 7.637587 8.002279 7.396737 6.291631 25 C 7.853323 8.855820 9.102846 8.433906 7.407379 26 C 8.964057 10.004487 10.345953 9.747398 8.710712 27 C 10.189018 11.167640 11.419626 10.775153 9.795612 28 C 10.430965 11.308452 11.391147 10.650531 9.754424 29 C 9.500117 10.312211 10.280139 9.467312 8.615186 30 C 8.177336 9.045241 9.079717 8.286937 7.365945 31 C 11.789926 12.620281 12.642733 11.881113 11.038006 32 H 4.729230 4.848758 5.041807 5.011849 4.815535 33 H 4.036453 5.143752 6.065116 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948714 4.855134 4.842914 3.902198 2.688039 37 H 7.290104 8.496599 9.169816 8.804042 7.668147 38 H 8.999334 10.108045 10.586688 10.078838 8.998269 39 H 11.063545 12.066932 12.379510 11.778155 10.786641 40 H 9.919657 10.634331 10.463414 9.584559 8.825384 41 H 7.519217 8.317560 8.238576 7.371691 6.491842 42 H 4.060301 5.003695 5.087464 4.185640 2.943759 43 H 4.395974 5.619329 6.096596 5.470390 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515219 2.218117 1.404083 0.000000 25 C 4.792430 3.598290 2.551851 1.467539 0.000000 26 C 6.004183 4.716137 3.012333 2.499827 1.397100 27 C 7.200495 5.971301 4.393825 3.765318 2.413226 28 C 7.394432 6.315385 5.204328 4.250430 2.783114 29 C 6.455590 5.537946 4.960783 3.745437 2.413816 30 C 5.092608 4.157580 3.789335 2.470634 1.398124 31 C 8.773062 7.727935 6.606960 5.678414 4.211122 32 H 6.503653 7.732523 9.807537 9.938760 11.272442 33 H 4.631634 5.287283 6.662891 7.261684 8.710598 34 H 3.879962 4.602655 6.243933 6.587548 7.955462 35 H 6.012226 7.084221 9.178113 8.922897 9.965441 36 H 1.080704 2.083065 4.441433 3.854082 4.912416 37 H 4.818310 3.473108 1.077488 2.232655 2.933938 38 H 6.183201 4.826875 2.704195 2.736411 2.159554 39 H 8.131419 6.855860 5.044655 4.638417 3.393148 40 H 6.937088 6.179305 5.903196 4.610612 3.394477 41 H 4.466049 3.771739 4.062185 2.659465 2.142663 42 H 2.683857 3.863080 6.046915 5.865856 7.061318 43 H 2.811378 3.521801 5.224724 5.426352 6.748065 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785012 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423542 13.663370 13.857823 12.841806 11.519260 33 H 9.571753 10.922383 11.468970 10.768542 9.397755 34 H 8.950831 10.230279 10.611984 9.794534 8.452740 35 H 11.205004 12.235119 12.155542 11.027880 9.879929 36 H 6.234443 7.305035 7.293898 6.206731 4.909731 37 H 2.874396 4.204699 5.250119 5.291922 4.306349 38 H 1.080104 2.124024 3.375485 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387705 3.864593 3.385219 2.139423 1.079656 42 H 8.256124 9.406252 9.520425 8.510174 7.224777 43 H 7.745649 8.999788 9.366555 8.566504 7.241152 31 32 33 34 35 31 C 0.000000 32 H 15.211903 0.000000 33 H 12.888582 4.154639 0.000000 34 H 11.997293 5.009410 3.572260 0.000000 35 H 13.365363 5.625231 7.019790 4.248423 0.000000 36 H 8.610298 6.655274 5.400995 4.512643 5.829789 37 H 6.580149 10.663073 7.284535 6.992184 10.106240 38 H 4.566831 12.441882 9.307507 8.857411 11.472497 39 H 2.665477 14.556793 11.644493 11.036636 13.196225 40 H 2.667042 13.167227 11.389158 10.313660 11.154580 41 H 4.582822 10.756398 8.957252 7.908362 9.025057 42 H 10.843721 4.579112 3.826537 4.525511 6.120842 43 H 10.742690 5.144392 2.779157 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585175 2.201495 0.000000 39 H 8.301860 4.644658 2.446030 0.000000 40 H 6.531417 6.313601 4.946140 4.292323 0.000000 41 H 4.104423 4.788723 4.288762 4.944385 2.472119 42 H 2.671296 7.015219 8.421362 10.333238 8.852922 43 H 3.371088 6.043248 7.693427 9.814076 9.103034 41 42 43 41 H 0.000000 42 H 6.493609 0.000000 43 H 6.735239 1.779717 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): 0.3356618 0.0584123 0.0556087 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 2821.9894194369 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 = 2821.9542293096 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= 0.000093 -0.000052 0.000028 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 188. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3201 1101. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 188. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1962 731. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.38D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001255 -0.000000223 -0.000000527 2 9 -0.000001711 0.000002899 0.000000627 3 9 0.000001052 -0.000000020 0.000000410 4 8 -0.000001549 0.000000049 -0.000000560 5 1 -0.000001798 0.000000716 -0.000000355 6 7 -0.000002397 -0.000000383 -0.000001203 7 7 -0.000000830 -0.000000684 -0.000000614 8 7 -0.000001243 -0.000000879 -0.000000892 9 7 0.000000635 -0.000000310 0.000000052 10 7 0.000003662 -0.000000766 0.000001034 11 6 -0.000001613 -0.000000384 -0.000000858 12 6 -0.000002198 -0.000000584 -0.000000981 13 6 -0.000000702 -0.000000970 -0.000000590 14 6 -0.000000738 -0.000000052 -0.000000236 15 6 -0.000000426 0.000000663 0.000000215 16 6 -0.000001254 0.000001492 0.000000107 17 6 -0.000001064 0.000002328 0.000000561 18 6 -0.000000130 0.000002132 0.000000994 19 6 0.000000510 0.000001395 0.000000815 20 6 0.000000364 0.000000871 0.000000436 21 6 0.000000051 -0.000000289 -0.000000168 22 6 -0.000000061 -0.000000169 -0.000000077 23 6 -0.000000607 -0.000000397 -0.000000469 24 6 0.000000270 -0.000000372 -0.000000004 25 6 0.000001071 -0.000000425 0.000000178 26 6 0.000000771 -0.000000635 -0.000000007 27 6 0.000001454 -0.000000635 0.000000283 28 6 0.000002413 -0.000000676 0.000000596 29 6 0.000002628 -0.000000457 0.000000819 30 6 0.000002016 -0.000000451 0.000000535 31 6 0.000003006 -0.000000666 0.000000957 32 1 -0.000001529 -0.000000283 -0.000000735 33 1 -0.000002656 -0.000000733 -0.000001312 34 1 -0.000001944 0.000001516 -0.000000055 35 1 -0.000000031 0.000002808 0.000001250 36 1 0.000000765 -0.000000160 0.000000212 37 1 -0.000001019 -0.000000433 -0.000000573 38 1 0.000000071 -0.000000670 -0.000000292 39 1 0.000001238 -0.000000795 0.000000129 40 1 0.000003383 -0.000000428 0.000001108 41 1 0.000002173 -0.000000295 0.000000699 42 1 0.000000088 -0.000001156 -0.000000500 43 1 -0.000000865 -0.000001488 -0.000001009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003662 RMS 0.000001161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000131 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 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 47 DE= -7.73D-12 DEPred=-1.90D-11 R= 4.06D-01 Trust test= 4.06D-01 RLast= 1.95D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00090 0.00350 0.00512 0.00609 0.00994 Eigenvalues --- 0.01170 0.01354 0.01510 0.01618 0.01839 Eigenvalues --- 0.01864 0.01879 0.01951 0.02075 0.02118 Eigenvalues --- 0.02123 0.02160 0.02183 0.02188 0.02223 Eigenvalues --- 0.02226 0.02235 0.02252 0.02255 0.02261 Eigenvalues --- 0.02313 0.02361 0.02477 0.02496 0.02503 Eigenvalues --- 0.02669 0.02803 0.03702 0.04675 0.05423 Eigenvalues --- 0.05552 0.06420 0.06498 0.07130 0.07357 Eigenvalues --- 0.07966 0.08359 0.09135 0.11925 0.12685 Eigenvalues --- 0.14374 0.15730 0.15890 0.15967 0.15980 Eigenvalues --- 0.16005 0.16007 0.16015 0.16059 0.16083 Eigenvalues --- 0.16132 0.16612 0.19858 0.21795 0.22094 Eigenvalues --- 0.22715 0.23019 0.23079 0.23666 0.23796 Eigenvalues --- 0.23899 0.24303 0.24714 0.24896 0.25041 Eigenvalues --- 0.25116 0.25683 0.25839 0.25871 0.26744 Eigenvalues --- 0.28464 0.29112 0.32993 0.33984 0.34733 Eigenvalues --- 0.34917 0.35395 0.35532 0.35791 0.35843 Eigenvalues --- 0.35876 0.35933 0.35953 0.36137 0.36273 Eigenvalues --- 0.36392 0.36469 0.36801 0.38315 0.40712 Eigenvalues --- 0.41260 0.41549 0.41912 0.42292 0.42968 Eigenvalues --- 0.43912 0.45440 0.45682 0.46239 0.46731 Eigenvalues --- 0.47071 0.47176 0.47537 0.48503 0.49948 Eigenvalues --- 0.50142 0.51907 0.52211 0.52560 0.53662 Eigenvalues --- 0.53935 0.54912 0.55644 0.56959 0.57809 Eigenvalues --- 0.60564 0.67490 1.28884 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-1.15153719D-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: 0.59518 0.40482 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.33857 -0.00000 0.00000 -0.00000 0.00000 3.33857 R2 3.16845 -0.00000 -0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 -0.00000 0.00000 -0.00000 0.00000 2.54961 R4 2.60348 0.00000 0.00000 -0.00000 0.00000 2.60348 R5 1.82366 0.00000 0.00000 0.00000 0.00000 1.82366 R6 2.66043 0.00000 0.00000 0.00000 0.00000 2.66043 R7 2.56481 -0.00000 -0.00000 -0.00000 -0.00000 2.56481 R8 2.49036 0.00000 0.00000 0.00000 0.00000 2.49036 R9 2.55377 0.00000 -0.00000 0.00000 0.00000 2.55377 R10 2.48893 0.00000 0.00000 0.00000 0.00000 2.48893 R11 2.53972 -0.00000 -0.00000 -0.00000 -0.00000 2.53972 R12 2.71945 0.00000 0.00000 0.00000 0.00000 2.71945 R13 2.53348 -0.00000 0.00000 -0.00000 0.00000 2.53348 R14 2.51833 0.00000 -0.00000 0.00000 -0.00000 2.51833 R15 2.19015 -0.00000 -0.00000 0.00000 -0.00000 2.19015 R16 2.03587 0.00000 0.00000 0.00000 0.00000 2.03587 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92227 -0.00000 0.00000 -0.00000 0.00000 2.92227 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05588 0.00000 0.00000 0.00000 0.00000 2.05588 R21 2.93882 0.00000 -0.00000 0.00000 -0.00000 2.93882 R22 2.78266 -0.00000 -0.00000 -0.00000 -0.00000 2.78266 R23 2.63450 0.00000 -0.00000 0.00000 0.00000 2.63450 R24 2.62786 0.00000 0.00000 0.00000 0.00000 2.62786 R25 2.61310 0.00000 0.00000 0.00000 0.00000 2.61310 R26 2.03952 -0.00000 -0.00000 0.00000 -0.00000 2.03952 R27 2.63003 -0.00000 -0.00000 -0.00000 -0.00000 2.63003 R28 2.61775 -0.00000 0.00000 -0.00000 -0.00000 2.61775 R29 2.05252 -0.00000 -0.00000 0.00000 0.00000 2.05252 R30 2.58171 0.00000 0.00000 -0.00000 -0.00000 2.58171 R31 2.60113 -0.00000 -0.00000 0.00000 -0.00000 2.60113 R32 2.04223 0.00000 -0.00000 0.00000 0.00000 2.04223 R33 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R34 2.03616 0.00000 0.00000 0.00000 0.00000 2.03616 R35 2.77325 -0.00000 -0.00000 -0.00000 -0.00000 2.77325 R36 2.64014 0.00000 -0.00000 0.00000 0.00000 2.64014 R37 2.64207 -0.00000 -0.00000 -0.00000 -0.00000 2.64207 R38 2.61230 0.00000 0.00000 0.00000 0.00000 2.61230 R39 2.04110 0.00000 0.00000 0.00000 0.00000 2.04110 R40 2.64058 -0.00000 0.00000 -0.00000 -0.00000 2.64058 R41 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R42 2.64229 0.00000 0.00000 -0.00000 0.00000 2.64229 R43 2.69855 0.00000 0.00000 -0.00000 0.00000 2.69855 R44 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R45 2.04086 0.00000 0.00000 -0.00000 0.00000 2.04086 R46 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 A1 1.55281 0.00000 -0.00000 -0.00000 -0.00000 1.55281 A2 1.90712 -0.00000 -0.00000 -0.00000 -0.00000 1.90712 A3 1.78887 0.00000 0.00000 0.00000 0.00000 1.78887 A4 1.78510 0.00000 0.00000 0.00000 0.00000 1.78510 A5 1.91589 -0.00000 0.00000 0.00000 0.00000 1.91589 A6 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A7 2.25339 -0.00000 0.00000 0.00000 0.00000 2.25339 A8 1.95723 -0.00000 -0.00000 -0.00000 -0.00000 1.95723 A9 2.01034 -0.00000 -0.00000 -0.00000 -0.00000 2.01034 A10 2.15090 0.00000 -0.00000 -0.00000 -0.00000 2.15090 A11 2.12192 0.00000 0.00000 0.00000 0.00000 2.12192 A12 1.92446 -0.00000 -0.00000 -0.00000 -0.00000 1.92446 A13 2.21970 0.00000 0.00000 0.00000 0.00000 2.21970 A14 2.13902 -0.00000 -0.00000 -0.00000 -0.00000 2.13902 A15 1.92989 0.00000 0.00000 0.00000 0.00000 1.92989 A16 1.87877 0.00000 -0.00000 -0.00000 -0.00000 1.87877 A17 1.91740 -0.00000 -0.00000 0.00000 -0.00000 1.91740 A18 1.92798 0.00000 -0.00000 0.00000 -0.00000 1.92798 A19 1.88826 0.00000 0.00000 0.00000 0.00000 1.88826 A20 1.92181 -0.00000 -0.00000 -0.00000 -0.00000 1.92181 A21 1.83125 -0.00000 -0.00000 -0.00000 -0.00000 1.83125 A22 1.95281 0.00000 0.00000 0.00000 0.00000 1.95281 A23 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3.13592 -0.00000 -0.00000 -0.00000 -0.00000 3.13592 D60 -0.05089 -0.00000 0.00000 -0.00000 0.00000 -0.05089 D61 0.05206 -0.00000 -0.00000 -0.00000 -0.00000 0.05206 D62 -3.13475 -0.00000 0.00000 -0.00000 -0.00000 -3.13475 D63 -3.10158 0.00000 0.00000 0.00000 0.00000 -3.10158 D64 0.08206 0.00000 -0.00000 0.00000 -0.00000 0.08206 D65 0.08592 0.00000 -0.00000 0.00000 0.00000 0.08592 D66 -3.01363 0.00000 -0.00000 0.00000 -0.00000 -3.01363 D67 -0.03782 -0.00000 0.00000 -0.00000 -0.00000 -0.03782 D68 3.05958 0.00000 0.00000 -0.00000 0.00000 3.05958 D69 3.05048 0.00000 0.00000 -0.00000 0.00000 3.05048 D70 -0.04363 -0.00000 0.00000 -0.00000 -0.00000 -0.04363 D71 0.08518 0.00000 -0.00000 -0.00000 -0.00000 0.08518 D72 -3.11609 -0.00000 -0.00000 -0.00000 -0.00000 -3.11610 D73 -3.06508 0.00000 -0.00000 -0.00000 -0.00000 -3.06508 D74 0.01683 0.00000 -0.00000 -0.00000 -0.00000 0.01683 D75 0.00174 -0.00000 0.00000 -0.00000 0.00000 0.00174 D76 3.13365 0.00000 -0.00000 0.00000 0.00000 3.13365 D77 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-0.00000 -0.00000 -0.00000 -0.00096 D96 3.14090 -0.00000 0.00000 -0.00000 0.00000 3.14090 D97 3.13939 -0.00000 -0.00000 0.00000 -0.00000 3.13939 D98 -0.00193 -0.00000 -0.00000 0.00000 -0.00000 -0.00193 D99 0.00110 -0.00000 -0.00000 0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 -0.00000 0.00000 -0.00000 -3.14121 D101 -3.14076 -0.00000 -0.00000 -0.00000 -0.00000 -3.14077 D102 0.00012 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D106 -0.00037 -0.00000 0.00000 -0.00000 0.00000 -0.00037 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=-7.672324D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232984 5.345029 7.761931 2 9 0 -0.190505 7.364963 1.404115 3 9 0 2.984925 10.101590 4.850508 4 8 0 2.750449 5.900375 5.089308 5 1 0 1.807510 5.708605 5.015876 6 7 0 4.881588 6.221704 1.538581 7 7 0 4.823727 8.230825 2.567278 8 7 0 4.701906 7.230222 3.467405 9 7 0 1.897487 7.717778 8.766771 10 7 0 -0.126118 9.166919 15.928872 11 6 0 4.932428 7.573716 1.431013 12 6 0 4.726896 6.044476 2.835256 13 6 0 4.432866 7.515262 4.852069 14 6 0 2.936209 7.293471 5.171724 15 6 0 2.054725 8.057733 4.143423 16 6 0 1.276309 7.346437 3.231455 17 6 0 0.556282 8.057450 2.289045 18 6 0 0.540332 9.448893 2.264293 19 6 0 1.343766 10.158567 3.141664 20 6 0 2.091775 9.443502 4.033641 21 6 0 2.580965 7.822246 6.499323 22 6 0 2.227448 7.106035 7.620355 23 6 0 1.797226 5.503446 9.373219 24 6 0 1.660098 6.849269 9.749258 25 6 0 1.279788 7.324117 11.084756 26 6 0 1.086472 6.437882 12.147350 27 6 0 0.724802 6.907749 13.396095 28 6 0 0.552449 8.280026 13.595321 29 6 0 0.745403 9.175291 12.538748 30 6 0 1.106504 8.695443 11.294964 31 6 0 0.178048 8.769362 14.883569 32 1 0 5.059814 8.087029 0.492433 33 1 0 4.632981 5.108147 3.356888 34 1 0 1.257845 6.267791 3.199755 35 1 0 -0.142541 9.934032 1.572888 36 1 0 2.587619 8.896363 6.618275 37 1 0 1.651081 4.629206 9.985857 38 1 0 1.220096 5.374660 12.011970 39 1 0 0.576772 6.220014 14.215280 40 1 0 0.611315 10.235031 12.697887 41 1 0 1.257313 9.376956 10.471283 42 1 0 4.710498 8.546189 5.035054 43 1 0 5.017464 6.852203 5.486245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097553 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802505 4.447516 4.551040 0.965040 0.000000 6 N 6.820099 5.201082 5.442399 4.153633 4.669562 7 N 6.482606 5.219693 3.477657 4.011248 4.631932 8 N 5.300234 5.311403 3.620187 2.864829 3.618095 9 N 2.598499 7.661128 4.711920 4.189777 4.256065 10 N 9.320468 14.636248 11.544797 11.680800 11.610010 11 C 7.234264 5.127256 4.677165 4.576486 5.108326 12 C 5.566054 5.288921 4.853440 3.001309 3.659335 13 C 4.244607 5.769449 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826850 1.407841 1.951935 15 C 4.525940 3.608988 2.354272 2.456200 2.518072 16 C 5.044410 2.343301 3.623751 2.777733 2.479682 17 C 6.334117 1.349196 4.078959 4.160386 3.810282 18 C 7.066172 2.369977 3.618087 5.045523 4.813179 19 C 6.731101 3.630053 2.369978 4.889199 4.850761 20 C 5.542343 4.055062 1.377704 3.755267 3.872343 21 C 2.802119 5.818187 2.842038 2.389656 2.695612 22 C 1.766696 6.674966 4.149599 2.851902 2.985376 23 C 1.676672 8.421575 6.558084 4.406595 4.362182 24 C 2.557422 8.563415 6.027479 4.878976 4.871114 25 C 3.983282 9.791743 7.034749 6.335241 6.302354 26 C 4.662694 10.858510 8.382767 7.271430 7.204836 27 C 6.038254 12.035548 9.398714 8.609342 8.534534 28 C 6.742910 12.248054 9.257796 9.101989 9.044018 29 C 6.300935 11.319596 8.061173 8.380897 8.351023 30 C 4.997655 10.063861 6.858333 7.001795 6.988531 31 C 8.164959 13.557428 10.503128 10.525013 10.459195 32 H 8.267717 5.377583 5.230339 5.589802 6.057716 33 H 5.022003 5.672086 5.466394 2.678215 3.331078 34 H 4.755610 2.554570 4.517278 2.435830 1.978159 35 H 8.062649 2.575053 4.533422 6.083172 5.788877 36 H 3.747757 6.103328 2.176103 3.367520 3.652130 37 H 2.407667 9.193590 7.622200 5.176937 5.088250 38 H 4.369170 10.884746 8.760424 7.109262 7.028649 39 H 6.719699 12.885091 10.419442 9.386715 9.295445 40 H 7.134815 11.680303 8.199584 9.014189 8.996261 41 H 4.954690 9.399884 5.924765 6.578885 6.597043 42 H 4.880713 6.212797 2.330436 3.293185 4.059507 43 H 3.899186 6.636991 3.885086 2.490561 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961773 6.874577 6.015460 0.000000 10 N 15.518759 14.279686 13.503658 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781472 14.308884 13 C 3.585227 2.425917 1.439071 4.668409 12.091644 14 C 4.258276 3.350297 2.454870 3.766078 11.340366 15 C 4.259972 3.190857 2.854705 4.638495 12.036743 16 C 4.138706 3.715838 3.435679 5.582426 12.903695 17 C 4.758301 4.280019 4.388511 6.623832 13.701879 18 C 5.457830 4.463515 4.867101 6.864462 13.683727 19 C 5.530366 4.019482 4.467484 6.156776 12.909555 20 C 4.938458 3.329320 3.468720 5.041665 12.103391 21 C 5.697680 4.545096 3.747187 2.370522 9.902163 22 C 6.694362 5.791321 4.835841 1.340661 8.877948 23 C 8.450487 7.932158 6.804231 2.298064 7.752217 24 C 8.842345 7.968568 6.989950 1.332645 6.837375 25 C 10.262443 9.269792 8.351272 2.430962 5.370098 26 C 11.269233 10.438367 9.436134 3.704618 4.818498 27 C 12.583726 11.653969 10.700478 4.843757 3.498982 28 C 12.974711 11.826410 10.995216 5.043823 2.586985 29 C 12.117565 10.814571 10.085954 4.204694 3.500366 30 C 10.749775 9.497690 8.737533 2.823693 4.818168 31 C 14.377154 13.174346 12.375906 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865739 16.320040 33 H 2.146638 3.226606 2.126069 6.599996 14.041989 34 H 3.986620 4.119350 3.586009 5.788200 13.128241 35 H 6.246953 5.343552 5.862460 7.799067 14.376474 36 H 6.182183 4.674794 4.144178 2.545855 9.701793 37 H 9.183065 8.835873 7.652649 3.329590 7.685617 38 H 11.127259 10.504572 9.411467 4.059603 5.615660 39 H 13.387686 12.560093 11.556560 5.802916 3.480617 40 H 12.604449 11.153049 10.533927 4.841949 3.481945 41 H 10.143182 8.746783 8.094936 2.463342 5.634118 42 H 4.202122 2.490420 2.046795 4.746052 11.935386 43 H 4.000006 3.233961 2.078026 4.609265 11.868563 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249276 3.197754 1.546399 0.000000 15 C 3.984046 3.592353 2.540080 1.555157 0.000000 16 C 4.081723 3.709262 3.552287 2.553961 1.394116 17 C 4.485629 4.663092 4.678778 3.815436 2.384124 18 C 4.847799 5.426175 5.058392 4.340417 2.785649 19 C 4.741970 5.335278 4.410792 3.855618 2.433616 20 C 4.282416 4.464680 3.141439 2.575060 1.390604 21 C 5.592756 4.603354 2.497442 1.472522 2.425417 22 C 6.770790 5.501938 3.562968 2.556026 3.608964 23 C 8.786020 7.184750 5.606674 4.706807 5.825929 24 C 8.968064 7.606338 5.666943 4.772798 5.748174 25 C 10.324671 9.031848 6.987476 6.140734 7.022879 26 C 11.442088 10.006126 8.098162 7.267250 8.223398 27 C 12.700820 11.326664 9.333765 8.525220 9.418232 28 C 12.948108 11.755964 9.596194 8.809801 9.573120 29 C 11.978230 10.945869 8.685511 7.912896 8.569991 30 C 10.639244 9.576092 7.346319 6.542738 7.242261 31 C 14.317995 13.163544 10.968465 10.203218 10.926073 32 H 1.077335 3.125969 4.441443 5.199538 4.728758 33 H 3.142880 1.075933 2.840743 3.308823 3.995760 34 H 4.282108 3.495289 3.790393 2.785244 2.174722 35 H 5.598797 6.358744 6.126812 5.422442 3.867315 36 H 5.844246 5.198172 2.903766 2.187073 2.666865 37 H 9.624071 7.911682 6.513326 5.650287 6.786145 38 H 11.426894 9.846745 8.134386 7.308615 8.355209 39 H 13.573568 12.114425 10.208665 9.407718 10.344267 40 H 12.357066 11.479122 9.141020 8.408391 8.944435 41 H 9.923942 9.025094 6.717559 5.936744 6.512912 42 H 3.739528 3.331359 1.083224 2.176254 2.843717 43 H 4.119797 2.786503 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550702 4.677725 4.974499 4.273515 2.991215 22 C 4.497210 5.667526 6.084631 5.491586 4.283302 23 C 6.433446 7.632064 8.226977 7.791537 6.642431 24 C 6.547994 7.637598 8.002288 7.396744 6.291635 25 C 7.853333 8.855833 9.102859 8.433915 7.407384 26 C 8.964078 10.004513 10.345978 9.747414 8.710721 27 C 10.189039 11.167667 11.419652 10.775170 9.795621 28 C 10.430977 11.308468 11.391163 10.650543 9.754431 29 C 9.500119 10.312214 10.280143 9.467315 8.615190 30 C 8.177337 9.045240 9.079717 8.286938 7.365946 31 C 11.789939 12.620298 12.642751 11.881125 11.038014 32 H 4.729232 4.848762 5.041813 5.011856 4.815541 33 H 4.036449 5.143749 6.065115 6.030920 5.070604 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948715 4.855135 4.842915 3.902199 2.688039 37 H 7.290112 8.496609 9.169825 8.804048 7.668150 38 H 8.999361 10.108081 10.586721 10.078859 8.998279 39 H 11.063571 12.066967 12.379543 11.778177 10.786653 40 H 9.919653 10.634326 10.463409 9.584557 8.825386 41 H 7.519207 8.317545 8.238563 7.371682 6.491840 42 H 4.060300 5.003693 5.087463 4.185639 2.943758 43 H 4.395974 5.619329 6.096596 5.470390 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792430 3.598290 2.551851 1.467538 0.000000 26 C 6.004181 4.716136 3.012332 2.499826 1.397100 27 C 7.200494 5.971301 4.393824 3.765317 2.413226 28 C 7.394432 6.315386 5.204326 4.250429 2.783114 29 C 6.455592 5.537948 4.960781 3.745437 2.413816 30 C 5.092611 4.157582 3.789333 2.470633 1.398124 31 C 8.773063 7.727935 6.606959 5.678413 4.211122 32 H 6.503656 7.732524 9.807535 9.938760 11.272442 33 H 4.631631 5.287278 6.662883 7.261677 8.710590 34 H 3.879964 4.602660 6.243941 6.587557 7.955472 35 H 6.012228 7.084227 9.178123 8.922909 9.965456 36 H 1.080704 2.083065 4.441432 3.854081 4.912416 37 H 4.818310 3.473108 1.077488 2.232654 2.933936 38 H 6.183197 4.826873 2.704195 2.736410 2.159553 39 H 8.131416 6.855859 5.044654 4.638417 3.393148 40 H 6.937092 6.179307 5.903194 4.610612 3.394477 41 H 4.466054 3.771741 4.062183 2.659465 2.142663 42 H 2.683857 3.863077 6.046910 5.865850 7.061312 43 H 2.811376 3.521796 5.224714 5.426343 6.748055 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423536 13.663365 13.857824 12.841813 11.519268 33 H 9.571737 10.922368 11.468962 10.768541 9.397755 34 H 8.950852 10.230299 10.611996 9.794536 8.452740 35 H 11.205034 12.235150 12.155561 11.027884 9.879929 36 H 6.234440 7.305034 7.293899 6.206735 4.909735 37 H 2.874395 4.204697 5.250116 5.291918 4.306346 38 H 1.080104 2.124025 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256106 9.406235 9.520420 8.510180 7.224786 43 H 7.745623 8.999764 9.366544 8.566507 7.241157 31 32 33 34 35 31 C 0.000000 32 H 15.211905 0.000000 33 H 12.888573 4.154640 0.000000 34 H 11.997305 5.009410 3.572255 0.000000 35 H 13.365383 5.625238 7.019788 4.248423 0.000000 36 H 8.610299 6.655277 5.400994 4.512645 5.829791 37 H 6.580145 10.663072 7.284528 6.992193 10.106251 38 H 4.566832 12.441870 9.307484 8.857440 11.472537 39 H 2.665477 14.556784 11.644474 11.036663 13.196266 40 H 2.667042 13.167239 11.389162 10.313656 11.154573 41 H 4.582822 10.756411 8.957259 7.908351 9.025040 42 H 10.843716 4.579111 3.826537 4.525509 6.120840 43 H 10.742679 5.144391 2.779159 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585170 2.201496 0.000000 39 H 8.301858 4.644657 2.446031 0.000000 40 H 6.531423 6.313597 4.946141 4.292323 0.000000 41 H 4.104431 4.788719 4.288762 4.944385 2.472119 42 H 2.671297 7.015215 8.421334 10.333215 8.852937 43 H 3.371087 6.043240 7.693388 9.814044 9.103046 41 42 43 41 H 0.000000 42 H 6.493631 0.000000 43 H 6.735259 1.779717 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): 0.3356621 0.0584122 0.0556087 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 2821.9891552753 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 = 2821.9539651519 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 376. 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 3.33D-15 for 239. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2671 236. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.69D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001209 -0.000000240 -0.000000566 2 9 -0.000001740 0.000002890 0.000000623 3 9 0.000001057 0.000000004 0.000000412 4 8 -0.000001636 0.000000090 -0.000000589 5 1 -0.000001758 0.000000694 -0.000000367 6 7 -0.000002451 -0.000000416 -0.000001121 7 7 -0.000000833 -0.000000632 -0.000000621 8 7 -0.000001243 -0.000000793 -0.000000828 9 7 0.000000615 -0.000000258 0.000000117 10 7 0.000003629 -0.000000755 0.000001064 11 6 -0.000001598 -0.000000437 -0.000000799 12 6 -0.000002161 -0.000000652 -0.000001134 13 6 -0.000000652 -0.000000944 -0.000000659 14 6 -0.000000708 -0.000000066 -0.000000305 15 6 -0.000000515 0.000000720 0.000000133 16 6 -0.000001207 0.000001521 0.000000209 17 6 -0.000001008 0.000002184 0.000000619 18 6 -0.000000153 0.000002179 0.000000924 19 6 0.000000554 0.000001513 0.000000853 20 6 0.000000345 0.000000694 0.000000477 21 6 0.000000039 -0.000000163 -0.000000076 22 6 -0.000000096 -0.000000240 -0.000000187 23 6 -0.000000616 -0.000000399 -0.000000436 24 6 0.000000341 -0.000000388 0.000000004 25 6 0.000001028 -0.000000461 0.000000203 26 6 0.000000766 -0.000000606 0.000000030 27 6 0.000001433 -0.000000683 0.000000235 28 6 0.000002382 -0.000000619 0.000000656 29 6 0.000002667 -0.000000481 0.000000806 30 6 0.000001993 -0.000000410 0.000000581 31 6 0.000003083 -0.000000707 0.000000843 32 1 -0.000001540 -0.000000279 -0.000000714 33 1 -0.000002634 -0.000000711 -0.000001332 34 1 -0.000001929 0.000001518 -0.000000064 35 1 -0.000000033 0.000002819 0.000001252 36 1 0.000000762 -0.000000210 0.000000203 37 1 -0.000001027 -0.000000432 -0.000000587 38 1 0.000000042 -0.000000651 -0.000000275 39 1 0.000001227 -0.000000789 0.000000116 40 1 0.000003395 -0.000000431 0.000001107 41 1 0.000002195 -0.000000295 0.000000708 42 1 0.000000077 -0.000001185 -0.000000503 43 1 -0.000000885 -0.000001492 -0.000001014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003629 RMS 0.000001160 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 0.000000013 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 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 48 DE= 4.41D-11 DEPred=-7.67D-12 R=-5.75D+00 Trust test=-5.75D+00 RLast= 7.93D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00087 0.00333 0.00506 0.00613 0.01001 Eigenvalues --- 0.01170 0.01353 0.01516 0.01617 0.01839 Eigenvalues --- 0.01863 0.01882 0.01946 0.02077 0.02118 Eigenvalues --- 0.02123 0.02165 0.02183 0.02188 0.02223 Eigenvalues --- 0.02226 0.02235 0.02253 0.02255 0.02262 Eigenvalues --- 0.02316 0.02360 0.02478 0.02497 0.02503 Eigenvalues --- 0.02672 0.02805 0.03710 0.04684 0.05427 Eigenvalues --- 0.05552 0.06415 0.06506 0.07135 0.07398 Eigenvalues --- 0.07968 0.08363 0.09140 0.11979 0.12700 Eigenvalues --- 0.14464 0.15739 0.15895 0.15965 0.15983 Eigenvalues --- 0.16005 0.16007 0.16016 0.16063 0.16086 Eigenvalues --- 0.16133 0.16616 0.19836 0.21824 0.22103 Eigenvalues --- 0.22720 0.23018 0.23081 0.23665 0.23795 Eigenvalues --- 0.23917 0.24325 0.24722 0.24905 0.25041 Eigenvalues --- 0.25120 0.25686 0.25849 0.25884 0.26759 Eigenvalues --- 0.28471 0.29152 0.33005 0.34042 0.34733 Eigenvalues --- 0.34916 0.35392 0.35532 0.35792 0.35843 Eigenvalues --- 0.35876 0.35933 0.35952 0.36140 0.36275 Eigenvalues --- 0.36395 0.36473 0.36806 0.38315 0.40719 Eigenvalues --- 0.41275 0.41542 0.42023 0.42329 0.42968 Eigenvalues --- 0.43959 0.45439 0.45710 0.46242 0.46733 Eigenvalues --- 0.47069 0.47167 0.47540 0.48454 0.49946 Eigenvalues --- 0.50166 0.52014 0.52217 0.52563 0.53667 Eigenvalues --- 0.53912 0.54929 0.55647 0.56960 0.57813 Eigenvalues --- 0.60584 0.67525 1.28888 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-2.90861950D-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= 8.66845555D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002722 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 3.33857 -0.00000 0.00000 -0.00000 -0.00000 3.33857 R2 3.16845 -0.00000 0.00000 0.00000 0.00000 3.16845 R3 2.54961 0.00000 0.00000 -0.00000 -0.00000 2.54961 R4 2.60348 0.00000 0.00000 0.00000 0.00000 2.60348 R5 1.82366 -0.00000 0.00000 -0.00000 -0.00000 1.82366 R6 2.66043 -0.00000 0.00000 -0.00000 -0.00000 2.66043 R7 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R8 2.49036 -0.00000 0.00000 -0.00000 -0.00000 2.49036 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48893 -0.00000 0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 0.00000 0.00000 0.00000 0.00000 2.53972 R12 2.71945 0.00000 0.00000 -0.00000 -0.00000 2.71945 R13 2.53348 0.00000 0.00000 -0.00000 -0.00000 2.53348 R14 2.51833 0.00000 0.00000 0.00000 0.00000 2.51833 R15 2.19015 0.00000 0.00000 0.00000 0.00000 2.19015 R16 2.03587 -0.00000 0.00000 -0.00000 -0.00000 2.03587 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92227 0.00000 0.00000 -0.00000 -0.00000 2.92227 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05588 -0.00000 0.00000 -0.00000 -0.00000 2.05588 R21 2.93882 -0.00000 0.00000 -0.00000 -0.00000 2.93882 R22 2.78266 -0.00000 0.00000 0.00000 0.00000 2.78266 R23 2.63450 -0.00000 0.00000 -0.00000 -0.00000 2.63450 R24 2.62786 -0.00000 0.00000 -0.00000 -0.00000 2.62786 R25 2.61310 -0.00000 0.00000 -0.00000 -0.00000 2.61310 R26 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R27 2.63003 -0.00000 0.00000 0.00000 0.00000 2.63003 R28 2.61775 0.00000 0.00000 0.00000 0.00000 2.61775 R29 2.05252 0.00000 0.00000 -0.00000 -0.00000 2.05252 R30 2.58171 0.00000 0.00000 0.00000 0.00000 2.58171 R31 2.60113 -0.00000 0.00000 0.00000 0.00000 2.60113 R32 2.04223 -0.00000 0.00000 -0.00000 -0.00000 2.04223 R33 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R34 2.03616 -0.00000 0.00000 -0.00000 -0.00000 2.03616 R35 2.77325 0.00000 0.00000 0.00000 0.00000 2.77325 R36 2.64014 -0.00000 0.00000 -0.00000 -0.00000 2.64014 R37 2.64207 -0.00000 0.00000 0.00000 0.00000 2.64207 R38 2.61230 -0.00000 0.00000 -0.00000 -0.00000 2.61230 R39 2.04110 -0.00000 0.00000 -0.00000 -0.00000 2.04110 R40 2.64058 -0.00000 0.00000 -0.00000 -0.00000 2.64058 R41 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R42 2.64229 0.00000 0.00000 -0.00000 -0.00000 2.64229 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R45 2.04086 0.00000 0.00000 0.00000 0.00000 2.04086 R46 2.04025 0.00000 0.00000 -0.00000 -0.00000 2.04025 A1 1.55281 0.00000 0.00000 0.00000 0.00000 1.55281 A2 1.90712 0.00000 0.00000 0.00000 0.00000 1.90712 A3 1.78887 0.00000 0.00000 -0.00000 -0.00000 1.78887 A4 1.78510 -0.00000 0.00000 -0.00000 -0.00000 1.78510 A5 1.91589 0.00000 0.00000 -0.00000 -0.00000 1.91589 A6 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A7 2.25339 0.00000 0.00000 -0.00000 -0.00000 2.25339 A8 1.95723 -0.00000 0.00000 0.00000 0.00000 1.95723 A9 2.01034 0.00000 0.00000 0.00000 0.00000 2.01034 A10 2.15090 -0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 -0.00000 0.00000 -0.00000 -0.00000 2.12192 A12 1.92446 -0.00000 0.00000 0.00000 0.00000 1.92446 A13 2.21970 0.00000 0.00000 -0.00000 -0.00000 2.21970 A14 2.13902 -0.00000 0.00000 0.00000 0.00000 2.13902 A15 1.92989 -0.00000 0.00000 -0.00000 -0.00000 1.92989 A16 1.87877 -0.00000 0.00000 0.00000 0.00000 1.87877 A17 1.91740 -0.00000 0.00000 -0.00000 -0.00000 1.91740 A18 1.92798 -0.00000 0.00000 0.00000 0.00000 1.92798 A19 1.88826 0.00000 0.00000 -0.00000 -0.00000 1.88826 A20 1.92181 -0.00000 0.00000 0.00000 0.00000 1.92181 A21 1.83125 0.00000 0.00000 0.00000 0.00000 1.83125 A22 1.95281 -0.00000 0.00000 -0.00000 -0.00000 1.95281 A23 1.95658 0.00000 0.00000 0.00000 0.00000 1.95658 A24 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A25 1.94803 -0.00000 0.00000 0.00000 0.00000 1.94803 A26 1.85764 0.00000 0.00000 -0.00000 -0.00000 1.85764 A27 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A28 2.12566 0.00000 0.00000 0.00000 0.00000 2.12566 A29 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 A30 2.06487 0.00000 0.00000 -0.00000 -0.00000 2.06487 A31 2.13967 -0.00000 0.00000 0.00000 0.00000 2.13967 A32 2.07712 -0.00000 0.00000 -0.00000 -0.00000 2.07712 A33 2.06157 -0.00000 0.00000 -0.00000 -0.00000 2.06157 A34 2.08879 -0.00000 0.00000 -0.00000 -0.00000 2.08879 A35 2.13195 0.00000 0.00000 0.00000 0.00000 2.13195 A36 2.08780 -0.00000 0.00000 0.00000 0.00000 2.08780 A37 2.05453 0.00000 0.00000 -0.00000 -0.00000 2.05453 A38 2.14004 0.00000 0.00000 -0.00000 -0.00000 2.14004 A39 2.05210 -0.00000 0.00000 -0.00000 -0.00000 2.05210 A40 2.03362 0.00000 0.00000 -0.00000 -0.00000 2.03362 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.16342 0.00000 0.00000 0.00000 0.00000 2.16342 A43 2.22609 -0.00000 0.00000 -0.00000 -0.00000 2.22609 A44 2.04278 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09488 A64 2.09907 -0.00000 0.00000 -0.00000 -0.00000 2.09907 A65 2.09150 0.00000 0.00000 0.00000 0.00000 2.09150 A66 2.09262 -0.00000 0.00000 0.00000 0.00000 2.09262 A67 2.08761 -0.00000 0.00000 0.00000 0.00000 2.08761 A68 2.09416 0.00000 0.00000 -0.00000 -0.00000 2.09416 A69 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A70 2.10431 -0.00000 0.00000 0.00000 0.00000 2.10431 A71 2.07958 0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A73 3.14200 0.00000 0.00000 -0.00000 -0.00000 3.14200 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D1 -0.00594 0.00000 0.00000 0.00000 0.00000 -0.00594 D2 3.08046 0.00000 0.00000 0.00000 0.00000 3.08046 D3 0.00231 -0.00000 0.00000 0.00000 0.00000 0.00231 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13793 D5 -2.84932 -0.00000 0.00000 0.00000 0.00000 -2.84931 D6 -0.76889 0.00000 0.00000 0.00000 0.00000 -0.76889 D7 1.31659 0.00000 0.00000 0.00000 0.00000 1.31659 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0.00804 -0.00000 0.00000 -0.00000 -0.00000 0.00803 D27 -3.08098 -0.00000 0.00000 -0.00000 -0.00000 -3.08098 D28 -0.00635 0.00000 0.00000 0.00000 0.00000 -0.00634 D29 -3.13879 0.00000 0.00000 0.00000 0.00000 -3.13879 D30 1.21141 -0.00000 0.00000 0.00000 0.00000 1.21141 D31 -0.89141 0.00000 0.00000 0.00000 0.00000 -0.89140 D32 -2.94889 -0.00000 0.00000 0.00000 0.00000 -2.94889 D33 -2.99383 -0.00000 0.00000 0.00000 0.00000 -2.99383 D34 1.18653 0.00000 0.00000 0.00000 0.00000 1.18653 D35 -0.87095 -0.00000 0.00000 0.00000 0.00000 -0.87095 D36 -0.88908 -0.00000 0.00000 0.00000 0.00000 -0.88908 D37 -2.99190 0.00000 0.00000 0.00000 0.00000 -2.99190 D38 1.23380 -0.00000 0.00000 0.00000 0.00000 1.23380 D39 -0.06905 -0.00000 0.00000 0.00000 0.00000 -0.06905 D40 -3.12420 -0.00000 0.00000 0.00000 0.00000 -3.12420 D41 1.95869 0.00000 0.00000 0.00000 0.00000 1.95869 D42 -1.09646 0.00000 0.00000 0.00000 0.00000 -1.09646 D43 -2.21183 -0.00000 0.00000 0.00000 0.00000 -2.21182 D44 1.01621 -0.00000 0.00000 0.00000 0.00000 1.01622 D45 0.10710 -0.00000 0.00000 -0.00000 -0.00000 0.10710 D46 -3.02570 -0.00000 0.00000 -0.00000 -0.00000 -3.02571 D47 -1.94156 -0.00000 0.00000 -0.00000 -0.00000 -1.94156 D48 1.20882 -0.00000 0.00000 -0.00000 -0.00000 1.20882 D49 2.24751 -0.00000 0.00000 -0.00000 -0.00000 2.24751 D50 -0.88530 -0.00000 0.00000 -0.00000 -0.00000 -0.88530 D51 -3.08673 -0.00000 0.00000 -0.00000 -0.00000 -3.08673 D52 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D53 -0.02846 -0.00000 0.00000 0.00000 0.00000 -0.02846 D54 3.05321 0.00000 0.00000 -0.00000 -0.00000 3.05321 D55 0.03888 0.00000 0.00000 0.00000 0.00000 0.03888 D56 3.13427 0.00000 0.00000 0.00000 0.00000 3.13427 D57 -3.01772 0.00000 0.00000 0.00000 0.00000 -3.01772 D58 0.07767 0.00000 0.00000 0.00000 0.00000 0.07767 D59 3.13592 -0.00000 0.00000 0.00000 0.00000 3.13592 D60 -0.05089 -0.00000 0.00000 -0.00000 -0.00000 -0.05089 D61 0.05206 -0.00000 0.00000 0.00000 0.00000 0.05206 D62 -3.13475 -0.00000 0.00000 0.00000 0.00000 -3.13475 D63 -3.10158 0.00000 0.00000 -0.00000 -0.00000 -3.10158 D64 0.08206 0.00000 0.00000 0.00000 0.00000 0.08206 D65 0.08592 0.00000 0.00000 0.00000 0.00000 0.08592 D66 -3.01363 0.00000 0.00000 0.00000 0.00000 -3.01363 D67 -0.03782 -0.00000 0.00000 -0.00000 -0.00000 -0.03782 D68 3.05958 -0.00000 0.00000 -0.00000 -0.00000 3.05958 D69 3.05048 0.00000 0.00000 -0.00000 -0.00000 3.05048 D70 -0.04363 0.00000 0.00000 -0.00000 -0.00000 -0.04363 D71 0.08518 -0.00000 0.00000 0.00000 0.00000 0.08518 D72 -3.11610 -0.00000 0.00000 0.00000 0.00000 -3.11610 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01683 -0.00000 0.00000 0.00000 0.00000 0.01683 D75 0.00174 0.00000 0.00000 -0.00000 -0.00000 0.00174 D76 3.13365 -0.00000 0.00000 0.00000 0.00000 3.13365 D77 -3.13333 0.00000 0.00000 -0.00000 -0.00000 -3.13333 D78 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D79 -3.08872 -0.00000 0.00000 -0.00004 -0.00004 -3.08876 D80 0.05393 -0.00000 0.00000 -0.00004 -0.00004 0.05389 D81 0.06311 -0.00000 0.00000 -0.00004 -0.00004 0.06307 D82 -3.07743 -0.00000 0.00000 -0.00004 -0.00004 -3.07747 D83 -3.13849 0.00000 0.00000 0.00000 0.00000 -3.13849 D84 0.00762 -0.00000 0.00000 -0.00000 -0.00000 0.00762 D85 0.00205 0.00000 0.00000 -0.00000 -0.00000 0.00205 D86 -3.13503 -0.00000 0.00000 -0.00000 -0.00000 -3.13503 D87 3.13865 0.00000 0.00000 -0.00000 -0.00000 3.13865 D88 -0.00152 -0.00000 0.00000 -0.00000 -0.00000 -0.00152 D89 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D90 3.14110 -0.00000 0.00000 0.00000 0.00000 3.14110 D91 -0.00063 -0.00000 0.00000 -0.00000 -0.00000 -0.00063 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13655 -0.00000 0.00000 0.00000 0.00000 3.13655 D94 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00379 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14090 0.00000 0.00000 -0.00000 -0.00000 3.14090 D97 3.13939 0.00000 0.00000 0.00000 0.00000 3.13939 D98 -0.00193 -0.00000 0.00000 0.00000 0.00000 -0.00193 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D106 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 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=-3.507004D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233000 5.345029 7.761934 2 9 0 -0.190513 7.364943 1.404129 3 9 0 2.984916 10.101591 4.850505 4 8 0 2.750464 5.900375 5.089310 5 1 0 1.807525 5.708600 5.015880 6 7 0 4.881588 6.221714 1.538576 7 7 0 4.823718 8.230835 2.567272 8 7 0 4.701908 7.230232 3.467400 9 7 0 1.897493 7.717778 8.766772 10 7 0 -0.126132 9.166922 15.928866 11 6 0 4.932419 7.573726 1.431007 12 6 0 4.726904 6.044486 2.835252 13 6 0 4.432871 7.515271 4.852065 14 6 0 2.936216 7.293472 5.171724 15 6 0 2.054724 8.057728 4.143426 16 6 0 1.276308 7.346426 3.231462 17 6 0 0.556274 8.057435 2.289054 18 6 0 0.540316 9.448877 2.264301 19 6 0 1.343750 10.158557 3.141668 20 6 0 2.091766 9.443497 4.033643 21 6 0 2.580973 7.822246 6.499324 22 6 0 2.227458 7.106035 7.620357 23 6 0 1.797239 5.503446 9.373221 24 6 0 1.660104 6.849269 9.749259 25 6 0 1.279791 7.324117 11.084756 26 6 0 1.086425 6.437879 12.147338 27 6 0 0.724752 6.907747 13.396082 28 6 0 0.552444 8.280028 13.595318 29 6 0 0.745446 9.175296 12.538756 30 6 0 1.106551 8.695447 11.294974 31 6 0 0.178038 8.769365 14.883564 32 1 0 5.059797 8.087040 0.492426 33 1 0 4.632998 5.108156 3.356884 34 1 0 1.257851 6.267781 3.199764 35 1 0 -0.142562 9.934012 1.572898 36 1 0 2.587623 8.896363 6.618275 37 1 0 1.651100 4.629204 9.985859 38 1 0 1.220012 5.374653 12.011950 39 1 0 0.576683 6.220009 14.215258 40 1 0 0.611393 10.235040 12.697903 41 1 0 1.257397 9.376963 10.471301 42 1 0 4.710498 8.546200 5.035049 43 1 0 5.017475 6.852215 5.486240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097546 0.000000 3 F 5.627315 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802503 4.447514 4.551040 0.965040 0.000000 6 N 6.820101 5.201083 5.442397 4.153633 4.669560 7 N 6.482608 5.219692 3.477654 4.011247 4.631929 8 N 5.300238 5.311405 3.620185 2.864829 3.618094 9 N 2.598499 7.661121 4.711920 4.189777 4.256063 10 N 9.320469 14.636231 11.544795 11.680800 11.610007 11 C 7.234265 5.127255 4.677161 4.576485 5.108324 12 C 5.566057 5.288923 4.853439 3.001310 3.659335 13 C 4.244610 5.769449 2.964055 2.344071 3.191134 14 C 3.316644 4.896562 2.826851 1.407840 1.951935 15 C 4.525938 3.608988 2.354272 2.456200 2.518072 16 C 5.044405 2.343300 3.623751 2.777732 2.479680 17 C 6.334112 1.349196 4.078959 4.160386 3.810280 18 C 7.066167 2.369977 3.618087 5.045522 4.813178 19 C 6.731098 3.630053 2.369978 4.889199 4.850761 20 C 5.542341 4.055062 1.377704 3.755267 3.872343 21 C 2.802119 5.818185 2.842039 2.389656 2.695613 22 C 1.766696 6.674961 4.149599 2.851902 2.985375 23 C 1.676672 8.421565 6.558084 4.406595 4.362180 24 C 2.557422 8.563405 6.027480 4.878976 4.871112 25 C 3.983282 9.791731 7.034749 6.335241 6.302352 26 C 4.662695 10.858479 8.382769 7.271430 7.204826 27 C 6.038254 12.035517 9.398715 8.609341 8.534525 28 C 6.742911 12.248039 9.257795 9.101989 9.044016 29 C 6.300936 11.319599 8.061169 8.380898 8.351027 30 C 4.997655 10.063868 6.858329 7.001796 6.988536 31 C 8.164959 13.557412 10.503126 10.525013 10.459192 32 H 8.267718 5.377581 5.230335 5.589800 6.057713 33 H 5.022008 5.672090 5.466394 2.678217 3.331080 34 H 4.755606 2.554570 4.517278 2.435830 1.978157 35 H 8.062644 2.575053 4.533422 6.083172 5.788875 36 H 3.747757 6.103328 2.176103 3.367521 3.652130 37 H 2.407666 9.193579 7.622200 5.176936 5.088246 38 H 4.369172 10.884701 8.760429 7.109262 7.028633 39 H 6.719699 12.885049 10.419445 9.386714 9.295432 40 H 7.134816 11.680318 8.199577 9.014190 8.996269 41 H 4.954691 9.399909 5.924757 6.578886 6.597056 42 H 4.880716 6.212798 2.330436 3.293185 4.059507 43 H 3.899191 6.636991 3.885086 2.490560 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961774 6.874577 6.015462 0.000000 10 N 15.518761 14.279687 13.503661 7.582260 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781474 14.308888 13 C 3.585227 2.425917 1.439071 4.668412 12.091648 14 C 4.258275 3.350296 2.454870 3.766078 11.340365 15 C 4.259971 3.190855 2.854705 4.638492 12.036737 16 C 4.138706 3.715837 3.435680 5.582421 12.903685 17 C 4.758301 4.280018 4.388512 6.623825 13.701865 18 C 5.457830 4.463514 4.867102 6.864456 13.683712 19 C 5.530365 4.019480 4.467484 6.156771 12.909544 20 C 4.938456 3.329317 3.468719 5.041662 12.103383 21 C 5.697680 4.545094 3.747187 2.370522 9.902162 22 C 6.694362 5.791321 4.835843 1.340661 8.877948 23 C 8.450490 7.932160 6.804235 2.298064 7.752219 24 C 8.842347 7.968570 6.989954 1.332645 6.837375 25 C 10.262445 9.269794 8.351276 2.430962 5.370098 26 C 11.269242 10.438377 9.436147 3.704619 4.818498 27 C 12.583734 11.653978 10.700490 4.843757 3.498982 28 C 12.974713 11.826411 10.995219 5.043822 2.586985 29 C 12.117561 10.814564 10.085949 4.204693 3.500366 30 C 10.749771 9.497683 8.737526 2.823692 4.818168 31 C 14.377157 13.174347 12.375910 6.440304 1.158976 32 H 2.146073 2.093179 3.116517 8.865738 16.320039 33 H 2.146638 3.226606 2.126069 6.599999 14.041995 34 H 3.986620 4.119349 3.586010 5.788196 13.128232 35 H 6.246953 5.343551 5.862461 7.799060 14.376456 36 H 6.182182 4.674791 4.144178 2.545855 9.701792 37 H 9.183068 8.835875 7.652652 3.329590 7.685620 38 H 11.127274 10.504590 9.411488 4.059606 5.615660 39 H 13.387698 12.560107 11.556577 5.802917 3.480617 40 H 12.604441 11.153035 10.533915 4.841947 3.481945 41 H 10.143172 8.746767 8.094921 2.463339 5.634117 42 H 4.202122 2.490421 2.046795 4.746055 11.935390 43 H 4.000006 3.233961 2.078026 4.609270 11.868572 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249275 3.197754 1.546399 0.000000 15 C 3.984044 3.592354 2.540081 1.555157 0.000000 16 C 4.081721 3.709264 3.552288 2.553961 1.394116 17 C 4.485628 4.663094 4.678779 3.815436 2.384124 18 C 4.847797 5.426176 5.058393 4.340417 2.785649 19 C 4.741967 5.335279 4.410792 3.855618 2.433616 20 C 4.282413 4.464680 3.141439 2.575060 1.390604 21 C 5.592754 4.603355 2.497443 1.472522 2.425416 22 C 6.770790 5.501940 3.562970 2.556026 3.608961 23 C 8.786022 7.184755 5.606679 4.706807 5.825925 24 C 8.968066 7.606341 5.666948 4.772798 5.748170 25 C 10.324672 9.031852 6.987480 6.140735 7.022874 26 C 11.442097 10.006138 8.098177 7.267252 8.223388 27 C 12.700827 11.326675 9.333780 8.525222 9.418222 28 C 12.948109 11.755968 9.596199 8.809801 9.573115 29 C 11.978224 10.945866 8.685505 7.912894 8.569990 30 C 10.639238 9.576088 7.346312 6.542736 7.242262 31 C 14.317996 13.163548 10.968470 10.203217 10.926067 32 H 1.077335 3.125969 4.441443 5.199537 4.728755 33 H 3.142880 1.075933 2.840743 3.308824 3.995762 34 H 4.282107 3.495291 3.790394 2.785244 2.174722 35 H 5.598796 6.358746 6.126812 5.422442 3.867315 36 H 5.844244 5.198172 2.903765 2.187073 2.666865 37 H 9.624072 7.911686 6.513330 5.650287 6.786141 38 H 11.426909 9.846764 8.134412 7.308619 8.355196 39 H 13.573579 12.114441 10.208685 9.407721 10.344254 40 H 12.357055 11.479114 9.141006 8.408388 8.944437 41 H 9.923929 9.025083 6.717540 5.936740 6.512919 42 H 3.739529 3.331358 1.083224 2.176254 2.843718 43 H 4.119797 2.786502 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353209 1.366184 0.000000 21 C 3.550700 4.677723 4.974498 4.273514 2.991214 22 C 4.497206 5.667522 6.084627 5.491583 4.283300 23 C 6.433439 7.632056 8.226969 7.791532 6.642428 24 C 6.547987 7.637589 8.002280 7.396738 6.291631 25 C 7.853326 8.855823 9.102848 8.433907 7.407379 26 C 8.964059 10.004488 10.345954 9.747398 8.710712 27 C 10.189020 11.167642 11.419628 10.775153 9.795612 28 C 10.430968 11.308456 11.391150 10.650533 9.754425 29 C 9.500121 10.312216 10.280143 9.467314 8.615188 30 C 8.177340 9.045245 9.079721 8.286939 7.365946 31 C 11.789929 12.620285 12.642736 11.881114 11.038007 32 H 4.729230 4.848759 5.041810 5.011853 4.815537 33 H 4.036453 5.143752 6.065117 6.030922 5.070606 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948715 4.855135 4.842915 3.902198 2.688039 37 H 7.290105 8.496600 9.169817 8.804042 7.668147 38 H 8.999335 10.108045 10.586687 10.078837 8.998268 39 H 11.063546 12.066933 12.379510 11.778155 10.786641 40 H 9.919662 10.634337 10.463419 9.584562 8.825386 41 H 7.519222 8.317565 8.238581 7.371694 6.491844 42 H 4.060301 5.003694 5.087464 4.185640 2.943759 43 H 4.395974 5.619329 6.096597 5.470390 4.169479 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515219 2.218117 1.404084 0.000000 25 C 4.792430 3.598290 2.551851 1.467539 0.000000 26 C 6.004183 4.716137 3.012333 2.499826 1.397100 27 C 7.200495 5.971302 4.393825 3.765318 2.413226 28 C 7.394432 6.315386 5.204328 4.250430 2.783114 29 C 6.455590 5.537947 4.960783 3.745437 2.413816 30 C 5.092608 4.157581 3.789335 2.470634 1.398124 31 C 8.773062 7.727935 6.606961 5.678414 4.211122 32 H 6.503654 7.732523 9.807536 9.938760 11.272442 33 H 4.631633 5.287281 6.662889 7.261682 8.710595 34 H 3.879963 4.602657 6.243935 6.587551 7.955465 35 H 6.012226 7.084222 9.178114 8.922899 9.965444 36 H 1.080704 2.083065 4.441433 3.854082 4.912416 37 H 4.818310 3.473108 1.077488 2.232655 2.933938 38 H 6.183201 4.826875 2.704195 2.736411 2.159554 39 H 8.131419 6.855860 5.044654 4.638417 3.393148 40 H 6.937088 6.179305 5.903196 4.610612 3.394477 41 H 4.466049 3.771739 4.062185 2.659465 2.142663 42 H 2.683857 3.863079 6.046914 5.865855 7.061317 43 H 2.811377 3.521800 5.224722 5.426350 6.748063 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785012 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423542 13.663370 13.857823 12.841807 11.519261 33 H 9.571751 10.922381 11.468968 10.768540 9.397753 34 H 8.950833 10.230281 10.611988 9.794538 8.452744 35 H 11.205005 12.235121 12.155545 11.027885 9.879933 36 H 6.234443 7.305035 7.293898 6.206731 4.909731 37 H 2.874396 4.204699 5.250119 5.291922 4.306349 38 H 1.080104 2.124024 3.375485 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387705 3.864593 3.385219 2.139423 1.079656 42 H 8.256124 9.406252 9.520424 8.510172 7.224775 43 H 7.745648 8.999786 9.366552 8.566500 7.241148 31 32 33 34 35 31 C 0.000000 32 H 15.211904 0.000000 33 H 12.888579 4.154640 0.000000 34 H 11.997296 5.009409 3.572259 0.000000 35 H 13.365366 5.625235 7.019791 4.248423 0.000000 36 H 8.610298 6.655275 5.400995 4.512644 5.829790 37 H 6.580149 10.663073 7.284533 6.992186 10.106241 38 H 4.566831 12.441882 9.307506 8.857412 11.472496 39 H 2.665477 14.556793 11.644491 11.036638 13.196226 40 H 2.667042 13.167227 11.389156 10.313665 11.154586 41 H 4.582822 10.756398 8.957250 7.908367 9.025063 42 H 10.843720 4.579112 3.826537 4.525510 6.120842 43 H 10.742687 5.144391 2.779158 4.438953 7.172008 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585175 2.201494 0.000000 39 H 8.301861 4.644657 2.446030 0.000000 40 H 6.531417 6.313601 4.946140 4.292323 0.000000 41 H 4.104423 4.788723 4.288762 4.944385 2.472119 42 H 2.671296 7.015219 8.421363 10.333239 8.852919 43 H 3.371087 6.043247 7.693426 9.814075 9.103030 41 42 43 41 H 0.000000 42 H 6.493606 0.000000 43 H 6.735234 1.779717 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): 0.3356619 0.0584123 0.0556087 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 2821.9893543996 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 = 2821.9541642739 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= 0.000041 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2677. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2139 408. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2677. Iteration 1 A^-1*A deviation from orthogonality is 1.44D-15 for 2355 1499. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.37D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001223 -0.000000243 -0.000000570 2 9 -0.000001735 0.000002891 0.000000620 3 9 0.000001019 -0.000000028 0.000000379 4 8 -0.000001598 0.000000060 -0.000000579 5 1 -0.000001766 0.000000713 -0.000000358 6 7 -0.000002411 -0.000000416 -0.000001151 7 7 -0.000000850 -0.000000664 -0.000000616 8 7 -0.000001226 -0.000000830 -0.000000845 9 7 0.000000629 -0.000000277 0.000000078 10 7 0.000003647 -0.000000762 0.000001050 11 6 -0.000001601 -0.000000398 -0.000000834 12 6 -0.000002203 -0.000000622 -0.000001072 13 6 -0.000000667 -0.000000965 -0.000000634 14 6 -0.000000710 -0.000000072 -0.000000245 15 6 -0.000000477 0.000000779 0.000000149 16 6 -0.000001243 0.000001493 0.000000161 17 6 -0.000001049 0.000002222 0.000000572 18 6 -0.000000132 0.000002197 0.000000951 19 6 0.000000575 0.000001392 0.000000892 20 6 0.000000373 0.000000817 0.000000458 21 6 0.000000044 -0.000000223 -0.000000109 22 6 -0.000000082 -0.000000201 -0.000000125 23 6 -0.000000630 -0.000000373 -0.000000430 24 6 0.000000303 -0.000000404 0.000000002 25 6 0.000001057 -0.000000448 0.000000186 26 6 0.000000776 -0.000000614 0.000000010 27 6 0.000001451 -0.000000660 0.000000263 28 6 0.000002397 -0.000000638 0.000000614 29 6 0.000002637 -0.000000473 0.000000813 30 6 0.000001993 -0.000000425 0.000000567 31 6 0.000003045 -0.000000685 0.000000900 32 1 -0.000001533 -0.000000280 -0.000000726 33 1 -0.000002646 -0.000000718 -0.000001324 34 1 -0.000001936 0.000001507 -0.000000061 35 1 -0.000000034 0.000002817 0.000001247 36 1 0.000000763 -0.000000188 0.000000206 37 1 -0.000001022 -0.000000436 -0.000000575 38 1 0.000000061 -0.000000665 -0.000000284 39 1 0.000001237 -0.000000789 0.000000126 40 1 0.000003384 -0.000000436 0.000001108 41 1 0.000002179 -0.000000296 0.000000700 42 1 0.000000080 -0.000001173 -0.000000502 43 1 -0.000000879 -0.000001486 -0.000001011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003647 RMS 0.000001160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000062 RMS 0.000000017 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 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 49 DE= -3.27D-11 DEPred=-3.51D-12 R= 9.34D+00 Trust test= 9.34D+00 RLast= 8.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00087 0.00349 0.00510 0.00610 0.00993 Eigenvalues --- 0.01171 0.01353 0.01511 0.01618 0.01839 Eigenvalues --- 0.01864 0.01879 0.01952 0.02076 0.02118 Eigenvalues --- 0.02123 0.02160 0.02183 0.02188 0.02223 Eigenvalues --- 0.02226 0.02234 0.02253 0.02256 0.02262 Eigenvalues --- 0.02314 0.02362 0.02478 0.02496 0.02503 Eigenvalues --- 0.02673 0.02809 0.03710 0.04680 0.05423 Eigenvalues --- 0.05553 0.06421 0.06499 0.07137 0.07372 Eigenvalues --- 0.07968 0.08360 0.09137 0.11937 0.12689 Eigenvalues --- 0.14361 0.15735 0.15891 0.15966 0.15978 Eigenvalues --- 0.16005 0.16007 0.16015 0.16061 0.16085 Eigenvalues --- 0.16133 0.16618 0.19866 0.21781 0.22093 Eigenvalues --- 0.22714 0.23016 0.23075 0.23669 0.23799 Eigenvalues --- 0.23905 0.24306 0.24723 0.24900 0.25039 Eigenvalues --- 0.25124 0.25685 0.25853 0.25885 0.26776 Eigenvalues --- 0.28469 0.29170 0.33009 0.34005 0.34729 Eigenvalues --- 0.34917 0.35396 0.35532 0.35791 0.35843 Eigenvalues --- 0.35876 0.35933 0.35952 0.36140 0.36276 Eigenvalues --- 0.36398 0.36467 0.36803 0.38308 0.40730 Eigenvalues --- 0.41263 0.41526 0.41930 0.42301 0.42969 Eigenvalues --- 0.43955 0.45440 0.45673 0.46241 0.46736 Eigenvalues --- 0.47072 0.47158 0.47543 0.48398 0.49958 Eigenvalues --- 0.50161 0.51924 0.52216 0.52562 0.53676 Eigenvalues --- 0.53897 0.54919 0.55631 0.56959 0.57831 Eigenvalues --- 0.60589 0.67474 1.28886 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-5.46178486D-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= 8.72118456D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003518 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 3.33857 -0.00000 0.00000 0.00000 0.00000 3.33857 R2 3.16845 -0.00000 0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 0.00000 0.00000 0.00000 0.00000 2.54961 R4 2.60348 -0.00000 0.00000 0.00000 0.00000 2.60348 R5 1.82366 -0.00000 0.00000 0.00000 0.00000 1.82366 R6 2.66043 -0.00000 0.00000 0.00000 0.00000 2.66043 R7 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R8 2.49036 0.00000 0.00000 0.00000 0.00000 2.49036 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48893 0.00000 0.00000 0.00000 0.00000 2.48893 R11 2.53972 -0.00000 0.00000 -0.00000 -0.00000 2.53972 R12 2.71945 0.00000 0.00000 0.00000 0.00000 2.71945 R13 2.53348 -0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.51833 0.00000 0.00000 -0.00000 -0.00000 2.51833 R15 2.19015 -0.00000 0.00000 -0.00000 -0.00000 2.19015 R16 2.03587 0.00000 0.00000 0.00000 0.00000 2.03587 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92227 -0.00000 0.00000 0.00000 0.00000 2.92227 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05588 0.00000 0.00000 0.00000 0.00000 2.05588 R21 2.93882 0.00000 0.00000 0.00000 0.00000 2.93882 R22 2.78266 -0.00000 0.00000 -0.00000 -0.00000 2.78266 R23 2.63450 0.00000 0.00000 -0.00000 -0.00000 2.63450 R24 2.62786 0.00000 0.00000 -0.00000 -0.00000 2.62786 R25 2.61310 0.00000 0.00000 0.00000 0.00000 2.61310 R26 2.03952 0.00000 0.00000 -0.00000 -0.00000 2.03952 R27 2.63003 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R28 2.61775 -0.00000 0.00000 -0.00000 -0.00000 2.61775 R29 2.05252 0.00000 0.00000 0.00000 0.00000 2.05252 R30 2.58171 -0.00000 0.00000 -0.00000 -0.00000 2.58171 R31 2.60113 -0.00000 0.00000 -0.00000 -0.00000 2.60113 R32 2.04223 0.00000 0.00000 0.00000 0.00000 2.04223 R33 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R34 2.03616 0.00000 0.00000 0.00000 0.00000 2.03616 R35 2.77325 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1.95723 -0.00000 0.00000 -0.00000 -0.00000 1.95723 A9 2.01034 -0.00000 0.00000 -0.00000 -0.00000 2.01034 A10 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 0.00000 0.00000 0.00000 0.00000 2.12192 A12 1.92446 -0.00000 0.00000 -0.00000 -0.00000 1.92446 A13 2.21970 0.00000 0.00000 0.00000 0.00000 2.21970 A14 2.13902 -0.00000 0.00000 -0.00000 -0.00000 2.13902 A15 1.92989 -0.00000 0.00000 0.00000 0.00000 1.92989 A16 1.87877 0.00000 0.00000 -0.00000 -0.00000 1.87877 A17 1.91740 -0.00000 0.00000 0.00000 0.00000 1.91740 A18 1.92798 0.00000 0.00000 -0.00000 -0.00000 1.92798 A19 1.88826 0.00000 0.00000 0.00000 0.00000 1.88826 A20 1.92181 -0.00000 0.00000 -0.00000 -0.00000 1.92181 A21 1.83125 -0.00000 0.00000 -0.00000 -0.00000 1.83125 A22 1.95281 0.00000 0.00000 0.00000 0.00000 1.95281 A23 1.95658 -0.00000 0.00000 -0.00000 -0.00000 1.95658 A24 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A25 1.94803 -0.00000 0.00000 -0.00000 -0.00000 1.94803 A26 1.85764 0.00000 0.00000 0.00000 0.00000 1.85764 A27 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A28 2.12566 -0.00000 0.00000 -0.00000 -0.00000 2.12566 A29 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 A30 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 A31 2.13967 -0.00000 0.00000 -0.00000 -0.00000 2.13967 A32 2.07712 -0.00000 0.00000 0.00000 0.00000 2.07712 A33 2.06157 0.00000 0.00000 0.00000 0.00000 2.06157 A34 2.08879 0.00000 0.00000 0.00000 0.00000 2.08879 A35 2.13195 -0.00000 0.00000 -0.00000 -0.00000 2.13195 A36 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A37 2.05453 0.00000 0.00000 0.00000 0.00000 2.05453 A38 2.14004 0.00000 0.00000 0.00000 0.00000 2.14004 A39 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 A40 2.03362 0.00000 0.00000 0.00000 0.00000 2.03362 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.16342 -0.00000 0.00000 -0.00000 -0.00000 2.16342 A43 2.22609 -0.00000 0.00000 -0.00000 -0.00000 2.22609 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01429 0.00000 0.00000 -0.00000 -0.00000 2.01429 A46 1.96825 -0.00000 0.00000 0.00000 0.00000 1.96825 A47 2.19335 -0.00000 0.00000 -0.00000 -0.00000 2.19335 A48 2.12024 0.00000 0.00000 -0.00000 -0.00000 2.12024 A49 1.95338 -0.00000 0.00000 -0.00000 -0.00000 1.95338 A50 2.10017 0.00000 0.00000 0.00000 0.00000 2.10018 A51 2.22961 -0.00000 0.00000 -0.00000 -0.00000 2.22961 A52 1.99306 -0.00000 0.00000 0.00000 0.00000 1.99306 A53 2.10157 0.00000 0.00000 0.00000 0.00000 2.10157 A54 2.18851 -0.00000 0.00000 -0.00000 -0.00000 2.18851 A55 2.12087 -0.00000 0.00000 -0.00000 -0.00000 2.12087 A56 2.07865 0.00000 0.00000 0.00000 0.00000 2.07865 A57 2.08366 0.00000 0.00000 0.00000 0.00000 2.08366 A58 2.10324 -0.00000 0.00000 -0.00000 -0.00000 2.10324 A59 2.10828 -0.00000 0.00000 -0.00000 -0.00000 2.10828 A60 2.07165 0.00000 0.00000 0.00000 0.00000 2.07166 A61 2.08848 -0.00000 0.00000 -0.00000 -0.00000 2.08848 A62 2.09983 0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09488 -0.00000 0.00000 -0.00000 -0.00000 2.09488 A64 2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A65 2.09150 -0.00000 0.00000 -0.00000 -0.00000 2.09150 A66 2.09262 0.00000 0.00000 -0.00000 -0.00000 2.09262 A67 2.08761 -0.00000 0.00000 -0.00000 -0.00000 2.08761 A68 2.09416 -0.00000 0.00000 0.00000 0.00000 2.09416 A69 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A70 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A71 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A72 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A73 3.14200 -0.00000 0.00000 0.00000 0.00000 3.14200 A74 3.14125 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00594 -0.00000 0.00000 -0.00000 -0.00000 -0.00594 D2 3.08046 -0.00000 0.00000 -0.00000 -0.00000 3.08046 D3 0.00231 0.00000 0.00000 -0.00000 -0.00000 0.00231 D4 3.13793 0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.84931 -0.00000 0.00000 -0.00000 -0.00000 -2.84931 D6 -0.76889 -0.00000 0.00000 -0.00000 -0.00000 -0.76889 D7 1.31659 0.00000 0.00000 0.00000 0.00000 1.31659 D8 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D9 3.13666 0.00000 0.00000 0.00000 0.00000 3.13666 D10 -0.01124 -0.00000 0.00000 -0.00000 -0.00000 -0.01124 D11 3.13337 -0.00000 0.00000 -0.00000 -0.00000 3.13337 D12 -0.01275 -0.00000 0.00000 -0.00000 -0.00000 -0.01275 D13 -3.04142 -0.00000 0.00000 -0.00000 -0.00000 -3.04142 D14 0.00595 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12773 0.00000 0.00000 0.00000 0.00000 -3.12773 D16 0.01588 0.00000 0.00000 0.00000 0.00000 0.01589 D17 -3.12856 0.00000 0.00000 0.00000 0.00000 -3.12856 D18 3.03232 0.00000 0.00000 0.00000 0.00000 3.03233 D19 -0.11212 0.00000 0.00000 0.00000 0.00000 -0.11212 D20 1.76021 0.00000 0.00000 0.00000 0.00000 1.76021 D21 -0.34729 0.00000 0.00000 0.00000 0.00000 -0.34729 D22 -2.43999 0.00000 0.00000 0.00000 0.00000 -2.43999 D23 -1.24429 0.00000 0.00000 0.00000 0.00000 -1.24429 D24 2.93140 -0.00000 0.00000 0.00000 0.00000 2.93140 D25 0.83869 0.00000 0.00000 0.00000 0.00000 0.83870 D26 0.00803 0.00000 0.00000 0.00000 0.00000 0.00804 D27 -3.08098 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0.10710 0.00000 0.00000 0.00000 0.00000 0.10711 D46 -3.02571 -0.00000 0.00000 0.00000 0.00000 -3.02570 D47 -1.94156 0.00000 0.00000 0.00001 0.00001 -1.94156 D48 1.20882 0.00000 0.00000 0.00000 0.00000 1.20882 D49 2.24751 0.00000 0.00000 0.00001 0.00001 2.24751 D50 -0.88530 0.00000 0.00000 0.00000 0.00000 -0.88530 D51 -3.08673 0.00000 0.00000 0.00000 0.00000 -3.08673 D52 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D53 -0.02846 -0.00000 0.00000 -0.00000 -0.00000 -0.02846 D54 3.05321 0.00000 0.00000 0.00000 0.00000 3.05321 D55 0.03888 -0.00000 0.00000 -0.00000 -0.00000 0.03888 D56 3.13427 0.00000 0.00000 -0.00000 -0.00000 3.13427 D57 -3.01772 -0.00000 0.00000 -0.00000 -0.00000 -3.01772 D58 0.07767 0.00000 0.00000 -0.00000 -0.00000 0.07767 D59 3.13592 -0.00000 0.00000 -0.00000 -0.00000 3.13592 D60 -0.05089 -0.00000 0.00000 0.00000 0.00000 -0.05089 D61 0.05206 -0.00000 0.00000 -0.00000 -0.00000 0.05206 D62 -3.13475 -0.00000 0.00000 0.00000 0.00000 -3.13475 D63 -3.10158 0.00000 0.00000 0.00000 0.00000 -3.10158 D64 0.08206 0.00000 0.00000 -0.00000 -0.00000 0.08206 D65 0.08592 0.00000 0.00000 -0.00000 -0.00000 0.08592 D66 -3.01363 0.00000 0.00000 -0.00000 -0.00000 -3.01363 D67 -0.03782 -0.00000 0.00000 0.00000 0.00000 -0.03782 D68 3.05958 0.00000 0.00000 0.00000 0.00000 3.05958 D69 3.05048 0.00000 0.00000 0.00000 0.00000 3.05048 D70 -0.04363 -0.00000 0.00000 0.00000 0.00000 -0.04363 D71 0.08518 0.00000 0.00000 -0.00000 -0.00000 0.08517 D72 -3.11610 -0.00000 0.00000 -0.00000 -0.00000 -3.11610 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01683 0.00000 0.00000 -0.00000 -0.00000 0.01683 D75 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00174 D76 3.13365 0.00000 0.00000 -0.00000 -0.00000 3.13365 D77 -3.13333 -0.00000 0.00000 0.00001 0.00001 -3.13332 D78 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00141 D79 -3.08876 0.00000 0.00000 0.00005 0.00005 -3.08871 D80 0.05389 0.00000 0.00000 0.00005 0.00005 0.05394 D81 0.06307 0.00000 0.00000 0.00006 0.00006 0.06312 D82 -3.07747 0.00000 0.00000 0.00005 0.00005 -3.07741 D83 -3.13849 -0.00000 0.00000 -0.00000 -0.00000 -3.13849 D84 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D85 0.00205 -0.00000 0.00000 0.00000 0.00000 0.00205 D86 -3.13503 0.00000 0.00000 0.00001 0.00001 -3.13503 D87 3.13865 -0.00000 0.00000 0.00000 0.00000 3.13865 D88 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D89 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D90 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D91 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D94 -0.00379 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D97 3.13939 -0.00000 0.00000 -0.00000 -0.00000 3.13939 D98 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D106 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-6.033835D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232977 5.345030 7.761930 2 9 0 -0.190501 7.364968 1.404109 3 9 0 2.984925 10.101591 4.850509 4 8 0 2.750444 5.900376 5.089307 5 1 0 1.807504 5.708607 5.015874 6 7 0 4.881589 6.221700 1.538584 7 7 0 4.823730 8.230821 2.567280 8 7 0 4.701905 7.230219 3.467407 9 7 0 1.897485 7.717779 8.766771 10 7 0 -0.126112 9.166917 15.928875 11 6 0 4.932431 7.573712 1.431015 12 6 0 4.726894 6.044473 2.835259 13 6 0 4.432863 7.515261 4.852071 14 6 0 2.936206 7.293472 5.171723 15 6 0 2.054724 8.057734 4.143421 16 6 0 1.276309 7.346440 3.231452 17 6 0 0.556286 8.057454 2.289040 18 6 0 0.540337 9.448897 2.264289 19 6 0 1.343770 10.158570 3.141661 20 6 0 2.091776 9.443503 4.033640 21 6 0 2.580962 7.822247 6.499323 22 6 0 2.227444 7.106036 7.620354 23 6 0 1.797221 5.503446 9.373218 24 6 0 1.660095 6.849270 9.749258 25 6 0 1.279788 7.324117 11.084756 26 6 0 1.086485 6.437882 12.147353 27 6 0 0.724818 6.907749 13.396099 28 6 0 0.552452 8.280025 13.595323 29 6 0 0.745392 9.175290 12.538746 30 6 0 1.106491 8.695442 11.294963 31 6 0 0.178052 8.769361 14.883572 32 1 0 5.059820 8.087025 0.492435 33 1 0 4.632977 5.108144 3.356891 34 1 0 1.257845 6.267794 3.199752 35 1 0 -0.142533 9.934037 1.572882 36 1 0 2.587617 8.896363 6.618275 37 1 0 1.651075 4.629206 9.985856 38 1 0 1.220121 5.374661 12.011976 39 1 0 0.576798 6.220015 14.215287 40 1 0 0.611294 10.235029 12.697883 41 1 0 1.257290 9.376955 10.471278 42 1 0 4.710497 8.546188 5.035055 43 1 0 5.017460 6.852201 5.486248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097555 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214524 0.000000 5 H 2.802506 4.447516 4.551040 0.965040 0.000000 6 N 6.820097 5.201080 5.442402 4.153632 4.669561 7 N 6.482606 5.219691 3.477660 4.011248 4.631931 8 N 5.300233 5.311402 3.620189 2.864829 3.618094 9 N 2.598499 7.661132 4.711920 4.189777 4.256066 10 N 9.320467 14.636256 11.544798 11.680800 11.610012 11 C 7.234263 5.127254 4.677167 4.576486 5.108326 12 C 5.566052 5.288920 4.853442 3.001309 3.659334 13 C 4.244606 5.769448 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407841 1.951935 15 C 4.525941 3.608988 2.354272 2.456200 2.518072 16 C 5.044411 2.343300 3.623751 2.777733 2.479682 17 C 6.334119 1.349196 4.078959 4.160386 3.810282 18 C 7.066174 2.369977 3.618088 5.045523 4.813179 19 C 6.731102 3.630053 2.369978 4.889199 4.850761 20 C 5.542343 4.055062 1.377705 3.755267 3.872343 21 C 2.802119 5.818188 2.842038 2.389656 2.695613 22 C 1.766697 6.674969 4.149598 2.851902 2.985377 23 C 1.676672 8.421579 6.558084 4.406595 4.362184 24 C 2.557422 8.563420 6.027479 4.878976 4.871116 25 C 3.983281 9.791749 7.034749 6.335241 6.302356 26 C 4.662694 10.858521 8.382766 7.271430 7.204840 27 C 6.038253 12.035559 9.398713 8.609341 8.534538 28 C 6.742910 12.248062 9.257796 9.101989 9.044020 29 C 6.300935 11.319599 8.061174 8.380897 8.351023 30 C 4.997654 10.063863 6.858334 7.001795 6.988530 31 C 8.164958 13.557436 10.503129 10.525013 10.459197 32 H 8.267716 5.377581 5.230342 5.589802 6.057716 33 H 5.022000 5.672085 5.466396 2.678214 3.331077 34 H 4.755612 2.554570 4.517278 2.435830 1.978159 35 H 8.062652 2.575053 4.533422 6.083172 5.788877 36 H 3.747757 6.103330 2.176102 3.367520 3.652130 37 H 2.407667 9.193594 7.622200 5.176937 5.088251 38 H 4.369170 10.884761 8.760422 7.109262 7.028654 39 H 6.719698 12.885106 10.419442 9.386715 9.295449 40 H 7.134815 11.680302 8.199586 9.014189 8.996259 41 H 4.954690 9.399880 5.924767 6.578884 6.597041 42 H 4.880713 6.212795 2.330436 3.293185 4.059507 43 H 3.899184 6.636991 3.885086 2.490561 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961772 6.874577 6.015459 0.000000 10 N 15.518758 14.279686 13.503656 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781471 14.308882 13 C 3.585227 2.425917 1.439071 4.668408 12.091642 14 C 4.258276 3.350298 2.454870 3.766078 11.340366 15 C 4.259972 3.190857 2.854705 4.638497 12.036746 16 C 4.138705 3.715837 3.435679 5.582429 12.903700 17 C 4.758301 4.280018 4.388511 6.623835 13.701886 18 C 5.457830 4.463515 4.867101 6.864466 13.683734 19 C 5.530367 4.019483 4.467484 6.156778 12.909561 20 C 4.938459 3.329321 3.468720 5.041667 12.103394 21 C 5.697680 4.545096 3.747187 2.370522 9.902164 22 C 6.694361 5.791321 4.835840 1.340661 8.877948 23 C 8.450485 7.932157 6.804229 2.298064 7.752217 24 C 8.842343 7.968568 6.989949 1.332645 6.837374 25 C 10.262441 9.269792 8.351270 2.430962 5.370098 26 C 11.269230 10.438363 9.436129 3.704618 4.818498 27 C 12.583723 11.653966 10.700474 4.843756 3.498982 28 C 12.974709 11.826410 10.995214 5.043823 2.586985 29 C 12.117565 10.814573 10.085955 4.204694 3.500366 30 C 10.749776 9.497693 8.737534 2.823694 4.818168 31 C 14.377153 13.174346 12.375905 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865740 16.320041 33 H 2.146638 3.226606 2.126069 6.599994 14.041985 34 H 3.986618 4.119348 3.586008 5.788203 13.128245 35 H 6.246953 5.343551 5.862460 7.799071 14.376484 36 H 6.182183 4.674795 4.144179 2.545855 9.701794 37 H 9.183063 8.835872 7.652647 3.329589 7.685616 38 H 11.127253 10.504566 9.411459 4.059603 5.615661 39 H 13.387682 12.560089 11.556554 5.802916 3.480617 40 H 12.604451 11.153053 10.533930 4.841950 3.481944 41 H 10.143185 8.746788 8.094940 2.463343 5.634118 42 H 4.202122 2.490420 2.046795 4.746051 11.935384 43 H 4.000006 3.233960 2.078026 4.609262 11.868559 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513405 0.000000 14 C 4.249276 3.197754 1.546400 0.000000 15 C 3.984046 3.592354 2.540080 1.555157 0.000000 16 C 4.081722 3.709262 3.552287 2.553961 1.394116 17 C 4.485629 4.663092 4.678777 3.815436 2.384124 18 C 4.847799 5.426175 5.058392 4.340417 2.785649 19 C 4.741971 5.335279 4.410791 3.855618 2.433616 20 C 4.282418 4.464681 3.141439 2.575060 1.390604 21 C 5.592756 4.603354 2.497442 1.472522 2.425418 22 C 6.770790 5.501937 3.562967 2.556026 3.608965 23 C 8.786019 7.184748 5.606672 4.706807 5.825931 24 C 8.968064 7.606336 5.666941 4.772798 5.748176 25 C 10.324671 9.031846 6.987474 6.140734 7.022881 26 C 11.442085 10.006121 8.098156 7.267249 8.223402 27 C 12.700817 11.326659 9.333761 8.525220 9.418236 28 C 12.948107 11.755962 9.596192 8.809801 9.573123 29 C 11.978232 10.945869 8.685512 7.912897 8.569992 30 C 10.639246 9.576092 7.346321 6.542739 7.242262 31 C 14.317995 13.163541 10.968463 10.203218 10.926076 32 H 1.077335 3.125969 4.441443 5.199539 4.728759 33 H 3.142880 1.075933 2.840743 3.308823 3.995760 34 H 4.282106 3.495287 3.790392 2.785244 2.174722 35 H 5.598797 6.358744 6.126811 5.422442 3.867315 36 H 5.844247 5.198172 2.903766 2.187073 2.666866 37 H 9.624069 7.911680 6.513325 5.650287 6.786146 38 H 11.426889 9.846737 8.134378 7.308613 8.355213 39 H 13.573564 12.114419 10.208658 9.407718 10.344272 40 H 12.357069 11.479124 9.141023 8.408392 8.944435 41 H 9.923946 9.025097 6.717563 5.936745 6.512911 42 H 3.739528 3.331359 1.083224 2.176254 2.843717 43 H 4.119797 2.786503 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550703 4.677726 4.974500 4.273516 2.991215 22 C 4.497212 5.667529 6.084634 5.491588 4.283303 23 C 6.433449 7.632068 8.226981 7.791540 6.642432 24 C 6.547997 7.637602 8.002293 7.396747 6.291636 25 C 7.853337 8.855838 9.102864 8.433919 7.407386 26 C 8.964085 10.004523 10.345987 9.747420 8.710724 27 C 10.189046 11.167676 11.419662 10.775177 9.795625 28 C 10.430982 11.308474 11.391170 10.650548 9.754434 29 C 9.500121 10.312216 10.280146 9.467318 8.615191 30 C 8.177338 9.045242 9.079719 8.286940 7.365948 31 C 11.789944 12.620305 12.642758 11.881131 11.038017 32 H 4.729231 4.848761 5.041814 5.011858 4.815543 33 H 4.036449 5.143749 6.065115 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892157 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948716 4.855136 4.842917 3.902200 2.688040 37 H 7.290115 8.496612 9.169828 8.804050 7.668152 38 H 8.999370 10.108093 10.586732 10.078866 8.998283 39 H 11.063579 12.066979 12.379554 11.778185 10.786657 40 H 9.919653 10.634326 10.463410 9.584558 8.825387 41 H 7.519205 8.317542 8.238560 7.371681 6.491840 42 H 4.060298 5.003692 5.087461 4.185638 2.943757 43 H 4.395974 5.619329 6.096596 5.470389 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792431 3.598290 2.551851 1.467538 0.000000 26 C 6.004180 4.716136 3.012332 2.499826 1.397100 27 C 7.200493 5.971301 4.393824 3.765317 2.413226 28 C 7.394433 6.315386 5.204326 4.250429 2.783114 29 C 6.455593 5.537948 4.960781 3.745437 2.413816 30 C 5.092612 4.157582 3.789333 2.470633 1.398124 31 C 8.773063 7.727935 6.606959 5.678413 4.211122 32 H 6.503656 7.732524 9.807535 9.938759 11.272442 33 H 4.631630 5.287276 6.662880 7.261674 8.710587 34 H 3.879965 4.602662 6.243944 6.587560 7.955476 35 H 6.012230 7.084229 9.178127 8.922914 9.965463 36 H 1.080704 2.083065 4.441432 3.854081 4.912416 37 H 4.818310 3.473108 1.077488 2.232654 2.933936 38 H 6.183195 4.826872 2.704195 2.736410 2.159553 39 H 8.131416 6.855859 5.044654 4.638416 3.393148 40 H 6.937093 6.179307 5.903194 4.610612 3.394477 41 H 4.466056 3.771742 4.062183 2.659465 2.142663 42 H 2.683857 3.863077 6.046908 5.865849 7.061310 43 H 2.811375 3.521794 5.224711 5.426339 6.748051 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423534 13.663363 13.857824 12.841816 11.519270 33 H 9.571732 10.922362 11.468958 10.768540 9.397754 34 H 8.950859 10.230306 10.612000 9.794537 8.452740 35 H 11.205045 12.235162 12.155569 11.027887 9.879931 36 H 6.234439 7.305033 7.293900 6.206736 4.909736 37 H 2.874395 4.204696 5.250114 5.291917 4.306345 38 H 1.080104 2.124025 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256100 9.406230 9.520418 8.510182 7.224788 43 H 7.745615 8.999756 9.366540 8.566507 7.241158 31 32 33 34 35 31 C 0.000000 32 H 15.211905 0.000000 33 H 12.888570 4.154640 0.000000 34 H 11.997310 5.009409 3.572254 0.000000 35 H 13.365392 5.625237 7.019788 4.248423 0.000000 36 H 8.610300 6.655278 5.400993 4.512645 5.829792 37 H 6.580144 10.663071 7.284525 6.992196 10.106255 38 H 4.566832 12.441866 9.307476 8.857449 11.472550 39 H 2.665477 14.556781 11.644467 11.036672 13.196280 40 H 2.667042 13.167243 11.389163 10.313655 11.154574 41 H 4.582822 10.756415 8.957261 7.908349 9.025038 42 H 10.843714 4.579111 3.826537 4.525508 6.120839 43 H 10.742675 5.144391 2.779159 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585168 2.201497 0.000000 39 H 8.301857 4.644656 2.446031 0.000000 40 H 6.531425 6.313595 4.946141 4.292323 0.000000 41 H 4.104433 4.788718 4.288762 4.944385 2.472119 42 H 2.671297 7.015214 8.421325 10.333208 8.852942 43 H 3.371086 6.043238 7.693375 9.814033 9.103049 41 42 43 41 H 0.000000 42 H 6.493637 0.000000 43 H 6.735264 1.779717 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): 0.3356623 0.0584122 0.0556087 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 2821.9890828866 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 = 2821.9538927633 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= -0.000053 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 744. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1689 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 744. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2852 2705. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.59D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001202 -0.000000261 -0.000000575 2 9 -0.000001743 0.000002886 0.000000624 3 9 0.000001042 -0.000000013 0.000000402 4 8 -0.000001625 0.000000087 -0.000000601 5 1 -0.000001772 0.000000690 -0.000000362 6 7 -0.000002465 -0.000000423 -0.000001137 7 7 -0.000000825 -0.000000626 -0.000000601 8 7 -0.000001262 -0.000000773 -0.000000847 9 7 0.000000617 -0.000000300 0.000000118 10 7 0.000003633 -0.000000762 0.000001043 11 6 -0.000001597 -0.000000452 -0.000000784 12 6 -0.000002137 -0.000000646 -0.000001129 13 6 -0.000000650 -0.000000947 -0.000000685 14 6 -0.000000689 -0.000000068 -0.000000313 15 6 -0.000000484 0.000000725 0.000000176 16 6 -0.000001206 0.000001481 0.000000214 17 6 -0.000001038 0.000002175 0.000000581 18 6 -0.000000159 0.000002192 0.000000917 19 6 0.000000557 0.000001550 0.000000855 20 6 0.000000368 0.000000714 0.000000497 21 6 0.000000030 -0.000000139 -0.000000058 22 6 -0.000000128 -0.000000232 -0.000000120 23 6 -0.000000612 -0.000000381 -0.000000428 24 6 0.000000371 -0.000000362 -0.000000051 25 6 0.000001024 -0.000000462 0.000000178 26 6 0.000000768 -0.000000603 0.000000033 27 6 0.000001427 -0.000000698 0.000000238 28 6 0.000002386 -0.000000618 0.000000636 29 6 0.000002676 -0.000000479 0.000000796 30 6 0.000001989 -0.000000404 0.000000580 31 6 0.000003074 -0.000000692 0.000000895 32 1 -0.000001542 -0.000000280 -0.000000712 33 1 -0.000002634 -0.000000716 -0.000001335 34 1 -0.000001931 0.000001502 -0.000000069 35 1 -0.000000032 0.000002819 0.000001253 36 1 0.000000757 -0.000000207 0.000000202 37 1 -0.000001025 -0.000000429 -0.000000601 38 1 0.000000031 -0.000000650 -0.000000268 39 1 0.000001226 -0.000000790 0.000000120 40 1 0.000003393 -0.000000428 0.000001110 41 1 0.000002197 -0.000000299 0.000000715 42 1 0.000000078 -0.000001184 -0.000000500 43 1 -0.000000887 -0.000001497 -0.000001009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003633 RMS 0.000001161 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 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 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 50 DE= -1.05D-11 DEPred=-6.03D-12 R= 1.73D+00 Trust test= 1.73D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00086 0.00334 0.00506 0.00612 0.01000 Eigenvalues --- 0.01170 0.01353 0.01515 0.01618 0.01839 Eigenvalues --- 0.01864 0.01882 0.01947 0.02078 0.02118 Eigenvalues --- 0.02123 0.02163 0.02183 0.02188 0.02223 Eigenvalues --- 0.02226 0.02235 0.02253 0.02256 0.02263 Eigenvalues --- 0.02316 0.02361 0.02478 0.02498 0.02504 Eigenvalues --- 0.02676 0.02810 0.03717 0.04686 0.05427 Eigenvalues --- 0.05553 0.06417 0.06507 0.07141 0.07399 Eigenvalues --- 0.07970 0.08363 0.09139 0.11981 0.12703 Eigenvalues --- 0.14436 0.15741 0.15894 0.15964 0.15980 Eigenvalues --- 0.16005 0.16007 0.16016 0.16063 0.16088 Eigenvalues --- 0.16134 0.16623 0.19846 0.21798 0.22099 Eigenvalues --- 0.22720 0.23017 0.23075 0.23668 0.23798 Eigenvalues --- 0.23918 0.24325 0.24728 0.24905 0.25039 Eigenvalues --- 0.25124 0.25687 0.25856 0.25903 0.26790 Eigenvalues --- 0.28474 0.29195 0.33016 0.34049 0.34736 Eigenvalues --- 0.34915 0.35394 0.35533 0.35792 0.35843 Eigenvalues --- 0.35876 0.35933 0.35952 0.36143 0.36277 Eigenvalues --- 0.36400 0.36470 0.36804 0.38295 0.40741 Eigenvalues --- 0.41270 0.41525 0.42007 0.42328 0.42969 Eigenvalues --- 0.43972 0.45444 0.45697 0.46243 0.46737 Eigenvalues --- 0.47073 0.47147 0.47547 0.48350 0.49959 Eigenvalues --- 0.50181 0.52019 0.52209 0.52565 0.53686 Eigenvalues --- 0.53877 0.54924 0.55648 0.56981 0.57827 Eigenvalues --- 0.60599 0.67492 1.28885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-5.62071070D-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= 8.61361956D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004028 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 3.33857 -0.00000 0.00000 -0.00000 -0.00000 3.33857 R2 3.16845 -0.00000 0.00000 0.00000 0.00000 3.16845 R3 2.54961 0.00000 0.00000 -0.00000 -0.00000 2.54961 R4 2.60348 0.00000 0.00000 -0.00000 -0.00000 2.60348 R5 1.82366 0.00000 0.00000 -0.00000 -0.00000 1.82366 R6 2.66043 -0.00000 0.00000 -0.00000 -0.00000 2.66043 R7 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R8 2.49036 -0.00000 0.00000 -0.00000 -0.00000 2.49036 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48893 -0.00000 0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 0.00000 0.00000 0.00000 0.00000 2.53972 R12 2.71945 -0.00000 0.00000 -0.00000 -0.00000 2.71945 R13 2.53348 -0.00000 0.00000 -0.00000 -0.00000 2.53348 R14 2.51833 -0.00000 0.00000 0.00000 0.00000 2.51833 R15 2.19015 -0.00000 0.00000 -0.00000 -0.00000 2.19015 R16 2.03587 -0.00000 0.00000 -0.00000 -0.00000 2.03587 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92227 0.00000 0.00000 -0.00000 -0.00000 2.92227 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05588 0.00000 0.00000 -0.00000 -0.00000 2.05588 R21 2.93882 -0.00000 0.00000 0.00000 0.00000 2.93882 R22 2.78266 0.00000 0.00000 0.00000 0.00000 2.78266 R23 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R24 2.62786 0.00000 0.00000 0.00000 0.00000 2.62786 R25 2.61310 0.00000 0.00000 -0.00000 -0.00000 2.61310 R26 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R27 2.63003 0.00000 0.00000 0.00000 0.00000 2.63003 R28 2.61775 0.00000 0.00000 0.00000 0.00000 2.61775 R29 2.05252 0.00000 0.00000 -0.00000 -0.00000 2.05252 R30 2.58171 0.00000 0.00000 0.00000 0.00000 2.58171 R31 2.60113 -0.00000 0.00000 0.00000 0.00000 2.60113 R32 2.04223 -0.00000 0.00000 -0.00000 -0.00000 2.04223 R33 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R34 2.03616 -0.00000 0.00000 -0.00000 -0.00000 2.03616 R35 2.77325 0.00000 0.00000 0.00000 0.00000 2.77325 R36 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R37 2.64207 0.00000 0.00000 0.00000 0.00000 2.64207 R38 2.61230 -0.00000 0.00000 -0.00000 -0.00000 2.61230 R39 2.04110 -0.00000 0.00000 -0.00000 -0.00000 2.04110 R40 2.64058 0.00000 0.00000 0.00000 0.00000 2.64058 R41 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R42 2.64229 0.00000 0.00000 0.00000 0.00000 2.64229 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R45 2.04086 0.00000 0.00000 0.00000 0.00000 2.04086 R46 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 A1 1.55281 -0.00000 0.00000 0.00000 0.00000 1.55281 A2 1.90712 0.00000 0.00000 0.00000 0.00000 1.90712 A3 1.78887 -0.00000 0.00000 -0.00000 -0.00000 1.78887 A4 1.78510 -0.00000 0.00000 -0.00000 -0.00000 1.78510 A5 1.91589 0.00000 0.00000 0.00000 0.00000 1.91589 A6 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A7 2.25339 0.00000 0.00000 -0.00000 -0.00000 2.25339 A8 1.95723 0.00000 0.00000 0.00000 0.00000 1.95723 A9 2.01034 0.00000 0.00000 0.00000 0.00000 2.01034 A10 2.15090 -0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 -0.00000 0.00000 -0.00000 -0.00000 2.12192 A12 1.92446 0.00000 0.00000 0.00000 0.00000 1.92446 A13 2.21970 -0.00000 0.00000 -0.00000 -0.00000 2.21970 A14 2.13902 0.00000 0.00000 0.00000 0.00000 2.13902 A15 1.92989 0.00000 0.00000 -0.00000 -0.00000 1.92989 A16 1.87877 -0.00000 0.00000 0.00000 0.00000 1.87877 A17 1.91740 0.00000 0.00000 -0.00000 -0.00000 1.91740 A18 1.92798 -0.00000 0.00000 0.00000 0.00000 1.92798 A19 1.88826 0.00000 0.00000 -0.00000 -0.00000 1.88826 A20 1.92181 -0.00000 0.00000 0.00000 0.00000 1.92181 A21 1.83125 0.00000 0.00000 0.00000 0.00000 1.83126 A22 1.95281 -0.00000 0.00000 -0.00000 -0.00000 1.95281 A23 1.95658 0.00000 0.00000 0.00000 0.00000 1.95658 A24 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A25 1.94803 0.00000 0.00000 0.00000 0.00000 1.94803 A26 1.85764 -0.00000 0.00000 -0.00000 -0.00000 1.85764 A27 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A28 2.12566 0.00000 0.00000 0.00000 0.00000 2.12566 A29 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 A30 2.06487 0.00000 0.00000 -0.00000 -0.00000 2.06487 A31 2.13967 0.00000 0.00000 0.00000 0.00000 2.13967 A32 2.07712 -0.00000 0.00000 -0.00000 -0.00000 2.07712 A33 2.06157 -0.00000 0.00000 -0.00000 -0.00000 2.06157 A34 2.08879 0.00000 0.00000 -0.00000 -0.00000 2.08879 A35 2.13195 0.00000 0.00000 0.00000 0.00000 2.13195 A36 2.08780 0.00000 0.00000 0.00000 0.00000 2.08780 A37 2.05453 -0.00000 0.00000 -0.00000 -0.00000 2.05453 A38 2.14004 -0.00000 0.00000 -0.00000 -0.00000 2.14004 A39 2.05210 -0.00000 0.00000 -0.00000 -0.00000 2.05210 A40 2.03362 -0.00000 0.00000 -0.00000 -0.00000 2.03362 A41 2.08524 0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.16342 0.00000 0.00000 0.00000 0.00000 2.16342 A43 2.22609 0.00000 0.00000 0.00000 0.00000 2.22609 A44 2.04278 0.00000 0.00000 -0.00000 -0.00000 2.04278 A45 2.01429 -0.00000 0.00000 0.00000 0.00000 2.01429 A46 1.96825 0.00000 0.00000 -0.00000 -0.00000 1.96825 A47 2.19335 0.00000 0.00000 0.00000 0.00000 2.19335 A48 2.12024 -0.00000 0.00000 0.00000 0.00000 2.12024 A49 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A50 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10017 A51 2.22961 0.00000 0.00000 0.00000 0.00000 2.22961 A52 1.99306 -0.00000 0.00000 -0.00000 -0.00000 1.99306 A53 2.10157 -0.00000 0.00000 -0.00000 -0.00000 2.10157 A54 2.18851 0.00000 0.00000 0.00000 0.00000 2.18851 A55 2.12087 0.00000 0.00000 0.00000 0.00000 2.12087 A56 2.07865 -0.00000 0.00000 -0.00000 -0.00000 2.07865 A57 2.08366 -0.00000 0.00000 -0.00000 -0.00000 2.08366 A58 2.10324 0.00000 0.00000 0.00000 0.00000 2.10324 A59 2.10828 0.00000 0.00000 0.00000 0.00000 2.10828 A60 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07165 A61 2.08848 -0.00000 0.00000 0.00000 0.00000 2.08848 A62 2.09983 0.00000 0.00000 -0.00000 -0.00000 2.09983 A63 2.09488 -0.00000 0.00000 0.00000 0.00000 2.09488 A64 2.09907 -0.00000 0.00000 -0.00000 -0.00000 2.09907 A65 2.09150 0.00000 0.00000 0.00000 0.00000 2.09150 A66 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A67 2.08761 0.00000 0.00000 0.00000 0.00000 2.08761 A68 2.09416 -0.00000 0.00000 -0.00000 -0.00000 2.09416 A69 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A70 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A71 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A73 3.14200 0.00000 0.00000 -0.00000 -0.00000 3.14200 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D1 -0.00594 0.00000 0.00000 0.00000 0.00000 -0.00594 D2 3.08046 0.00000 0.00000 0.00000 0.00000 3.08046 D3 0.00231 -0.00000 0.00000 0.00000 0.00000 0.00231 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13793 D5 -2.84931 -0.00000 0.00000 0.00000 0.00000 -2.84931 D6 -0.76889 0.00000 0.00000 0.00000 0.00000 -0.76888 D7 1.31659 -0.00000 0.00000 -0.00000 -0.00000 1.31659 D8 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00314 D9 3.13666 -0.00000 0.00000 -0.00000 -0.00000 3.13666 D10 -0.01124 0.00000 0.00000 0.00000 0.00000 -0.01124 D11 3.13337 -0.00000 0.00000 0.00000 0.00000 3.13337 D12 -0.01275 0.00000 0.00000 0.00000 0.00000 -0.01275 D13 -3.04142 0.00000 0.00000 0.00000 0.00000 -3.04142 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00595 D15 -3.12773 -0.00000 0.00000 -0.00000 -0.00000 -3.12773 D16 0.01589 -0.00000 0.00000 -0.00000 -0.00000 0.01588 D17 -3.12856 -0.00000 0.00000 -0.00000 -0.00000 -3.12856 D18 3.03233 -0.00000 0.00000 -0.00000 -0.00000 3.03232 D19 -0.11212 0.00000 0.00000 -0.00000 -0.00000 -0.11212 D20 1.76021 -0.00000 0.00000 -0.00000 -0.00000 1.76021 D21 -0.34729 0.00000 0.00000 -0.00000 -0.00000 -0.34729 D22 -2.43999 0.00000 0.00000 -0.00000 -0.00000 -2.43999 D23 -1.24429 -0.00000 0.00000 -0.00000 -0.00000 -1.24429 D24 2.93140 -0.00000 0.00000 -0.00000 -0.00000 2.93140 D25 0.83870 -0.00000 0.00000 -0.00000 -0.00000 0.83869 D26 0.00804 -0.00000 0.00000 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D45 0.10711 -0.00000 0.00000 -0.00001 -0.00001 0.10710 D46 -3.02570 -0.00000 0.00000 -0.00000 -0.00000 -3.02571 D47 -1.94156 -0.00000 0.00000 -0.00001 -0.00001 -1.94156 D48 1.20882 -0.00000 0.00000 -0.00000 -0.00000 1.20882 D49 2.24751 -0.00000 0.00000 -0.00001 -0.00001 2.24751 D50 -0.88530 -0.00000 0.00000 -0.00000 -0.00000 -0.88530 D51 -3.08673 -0.00000 0.00000 -0.00000 -0.00000 -3.08673 D52 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D53 -0.02846 -0.00000 0.00000 0.00000 0.00000 -0.02846 D54 3.05321 0.00000 0.00000 -0.00000 -0.00000 3.05321 D55 0.03888 0.00000 0.00000 0.00000 0.00000 0.03888 D56 3.13427 0.00000 0.00000 0.00000 0.00000 3.13427 D57 -3.01772 -0.00000 0.00000 0.00000 0.00000 -3.01772 D58 0.07767 0.00000 0.00000 0.00000 0.00000 0.07767 D59 3.13592 0.00000 0.00000 0.00000 0.00000 3.13592 D60 -0.05089 0.00000 0.00000 -0.00000 -0.00000 -0.05089 D61 0.05206 -0.00000 0.00000 0.00000 0.00000 0.05206 D62 -3.13475 -0.00000 0.00000 0.00000 0.00000 -3.13475 D63 -3.10158 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-0.00006 -0.00006 0.06306 D82 -3.07741 -0.00000 0.00000 -0.00006 -0.00006 -3.07748 D83 -3.13849 0.00000 0.00000 0.00000 0.00000 -3.13849 D84 0.00762 -0.00000 0.00000 -0.00000 -0.00000 0.00762 D85 0.00205 0.00000 0.00000 -0.00000 -0.00000 0.00205 D86 -3.13503 -0.00000 0.00000 -0.00001 -0.00001 -3.13504 D87 3.13865 0.00000 0.00000 -0.00000 -0.00000 3.13865 D88 -0.00152 -0.00000 0.00000 -0.00000 -0.00000 -0.00152 D89 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D90 3.14110 -0.00000 0.00000 0.00000 0.00000 3.14110 D91 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13655 0.00000 0.00000 0.00000 0.00000 3.13655 D94 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00379 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14090 0.00000 0.00000 -0.00000 -0.00000 3.14090 D97 3.13939 0.00000 0.00000 0.00000 0.00000 3.13939 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00193 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D106 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000249 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-7.501769D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233003 5.345029 7.761935 2 9 0 -0.190515 7.364940 1.404132 3 9 0 2.984915 10.101591 4.850505 4 8 0 2.750467 5.900375 5.089311 5 1 0 1.807528 5.708599 5.015881 6 7 0 4.881588 6.221716 1.538574 7 7 0 4.823717 8.230837 2.567271 8 7 0 4.701908 7.230234 3.467399 9 7 0 1.897495 7.717777 8.766772 10 7 0 -0.126135 9.166923 15.928864 11 6 0 4.932416 7.573728 1.431005 12 6 0 4.726905 6.044488 2.835250 13 6 0 4.432872 7.515272 4.852064 14 6 0 2.936218 7.293472 5.171725 15 6 0 2.054724 8.057727 4.143427 16 6 0 1.276308 7.346424 3.231464 17 6 0 0.556273 8.057432 2.289056 18 6 0 0.540313 9.448875 2.264303 19 6 0 1.343748 10.158555 3.141669 20 6 0 2.091765 9.443496 4.033643 21 6 0 2.580975 7.822246 6.499324 22 6 0 2.227460 7.106035 7.620357 23 6 0 1.797241 5.503445 9.373221 24 6 0 1.660106 6.849269 9.749259 25 6 0 1.279791 7.324116 11.084755 26 6 0 1.086417 6.437878 12.147336 27 6 0 0.724742 6.907747 13.396079 28 6 0 0.552442 8.280028 13.595317 29 6 0 0.745454 9.175297 12.538757 30 6 0 1.106559 8.695448 11.294976 31 6 0 0.178035 8.769366 14.883563 32 1 0 5.059793 8.087043 0.492424 33 1 0 4.633001 5.108158 3.356883 34 1 0 1.257852 6.267779 3.199766 35 1 0 -0.142566 9.934009 1.572901 36 1 0 2.587624 8.896363 6.618275 37 1 0 1.651103 4.629204 9.985859 38 1 0 1.219996 5.374652 12.011947 39 1 0 0.576667 6.220009 14.215253 40 1 0 0.611407 10.235041 12.697905 41 1 0 1.257413 9.376964 10.471304 42 1 0 4.710499 8.546201 5.035048 43 1 0 5.017477 6.852216 5.486238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097544 0.000000 3 F 5.627315 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802503 4.447513 4.551040 0.965040 0.000000 6 N 6.820102 5.201083 5.442396 4.153633 4.669560 7 N 6.482608 5.219692 3.477653 4.011247 4.631929 8 N 5.300238 5.311405 3.620185 2.864829 3.618094 9 N 2.598499 7.661119 4.711920 4.189777 4.256063 10 N 9.320469 14.636227 11.544794 11.680800 11.610007 11 C 7.234266 5.127255 4.677160 4.576485 5.108323 12 C 5.566058 5.288924 4.853438 3.001311 3.659335 13 C 4.244611 5.769449 2.964055 2.344071 3.191134 14 C 3.316644 4.896562 2.826851 1.407840 1.951935 15 C 4.525937 3.608988 2.354272 2.456200 2.518071 16 C 5.044404 2.343300 3.623751 2.777732 2.479679 17 C 6.334110 1.349196 4.078959 4.160385 3.810280 18 C 7.066166 2.369977 3.618087 5.045522 4.813177 19 C 6.731097 3.630053 2.369978 4.889199 4.850760 20 C 5.542340 4.055062 1.377704 3.755266 3.872343 21 C 2.802119 5.818185 2.842039 2.389656 2.695613 22 C 1.766696 6.674960 4.149599 2.851902 2.985375 23 C 1.676672 8.421563 6.558084 4.406595 4.362179 24 C 2.557422 8.563403 6.027480 4.878976 4.871112 25 C 3.983282 9.791728 7.034749 6.335241 6.302352 26 C 4.662695 10.858473 8.382770 7.271430 7.204825 27 C 6.038255 12.035511 9.398716 8.609341 8.534524 28 C 6.742912 12.248035 9.257794 9.101989 9.044016 29 C 6.300936 11.319599 8.061168 8.380898 8.351028 30 C 4.997655 10.063868 6.858328 7.001796 6.988537 31 C 8.164960 13.557408 10.503126 10.525013 10.459192 32 H 8.267718 5.377581 5.230334 5.589800 6.057712 33 H 5.022010 5.672090 5.466394 2.678218 3.331081 34 H 4.755605 2.554570 4.517278 2.435830 1.978156 35 H 8.062642 2.575053 4.533422 6.083171 5.788874 36 H 3.747757 6.103328 2.176103 3.367521 3.652131 37 H 2.407666 9.193577 7.622200 5.176936 5.088246 38 H 4.369172 10.884692 8.760430 7.109263 7.028631 39 H 6.719700 12.885041 10.419446 9.386714 9.295430 40 H 7.134816 11.680320 8.199576 9.014190 8.996271 41 H 4.954691 9.399912 5.924756 6.578886 6.597058 42 H 4.880717 6.212799 2.330436 3.293185 4.059507 43 H 3.899192 6.636991 3.885086 2.490560 3.439893 6 7 8 9 10 6 N 0.000000 7 N 2.257905 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961774 6.874577 6.015462 0.000000 10 N 15.518762 14.279687 13.503662 7.582260 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781475 14.308890 13 C 3.585227 2.425917 1.439071 4.668413 12.091649 14 C 4.258275 3.350296 2.454870 3.766078 11.340365 15 C 4.259971 3.190855 2.854705 4.638491 12.036735 16 C 4.138706 3.715837 3.435681 5.582419 12.903683 17 C 4.758301 4.280017 4.388513 6.623824 13.701861 18 C 5.457829 4.463513 4.867102 6.864455 13.683708 19 C 5.530364 4.019479 4.467484 6.156770 12.909541 20 C 4.938456 3.329317 3.468719 5.041661 12.103382 21 C 5.697680 4.545094 3.747187 2.370522 9.902162 22 C 6.694363 5.791321 4.835843 1.340661 8.877948 23 C 8.450491 7.932161 6.804236 2.298064 7.752219 24 C 8.842348 7.968571 6.989955 1.332645 6.837375 25 C 10.262446 9.269794 8.351277 2.430962 5.370098 26 C 11.269244 10.438379 9.436149 3.704619 4.818498 27 C 12.583736 11.653979 10.700492 4.843757 3.498982 28 C 12.974714 11.826411 10.995220 5.043822 2.586985 29 C 12.117560 10.814563 10.085948 4.204692 3.500366 30 C 10.749770 9.497681 8.737525 2.823691 4.818168 31 C 14.377157 13.174347 12.375911 6.440304 1.158976 32 H 2.146073 2.093179 3.116517 8.865738 16.320039 33 H 2.146637 3.226606 2.126069 6.600001 14.041997 34 H 3.986620 4.119349 3.586011 5.788195 13.128229 35 H 6.246953 5.343550 5.862461 7.799058 14.376452 36 H 6.182181 4.674791 4.144177 2.545855 9.701791 37 H 9.183069 8.835875 7.652653 3.329590 7.685621 38 H 11.127277 10.504594 9.411493 4.059606 5.615660 39 H 13.387701 12.560110 11.556581 5.802917 3.480617 40 H 12.604439 11.153033 10.533913 4.841947 3.481945 41 H 10.143170 8.746763 8.094918 2.463339 5.634117 42 H 4.202122 2.490421 2.046795 4.746055 11.935391 43 H 4.000006 3.233961 2.078026 4.609272 11.868574 11 12 13 14 15 11 C 0.000000 12 C 2.086316 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249274 3.197754 1.546399 0.000000 15 C 3.984043 3.592354 2.540081 1.555157 0.000000 16 C 4.081721 3.709264 3.552288 2.553961 1.394116 17 C 4.485627 4.663094 4.678779 3.815436 2.384124 18 C 4.847796 5.426176 5.058393 4.340417 2.785649 19 C 4.741966 5.335279 4.410792 3.855618 2.433616 20 C 4.282412 4.464680 3.141439 2.575060 1.390604 21 C 5.592754 4.603355 2.497443 1.472522 2.425416 22 C 6.770790 5.501941 3.562971 2.556026 3.608960 23 C 8.786022 7.184756 5.606680 4.706808 5.825925 24 C 8.968066 7.606343 5.666949 4.772798 5.748169 25 C 10.324673 9.031853 6.987481 6.140735 7.022873 26 C 11.442098 10.006141 8.098181 7.267252 8.223386 27 C 12.700828 11.326677 9.333783 8.525222 9.418220 28 C 12.948109 11.755969 9.596200 8.809801 9.573113 29 C 11.978223 10.945865 8.685504 7.912893 8.569989 30 C 10.639236 9.576087 7.346310 6.542736 7.242261 31 C 14.317996 13.163549 10.968471 10.203217 10.926066 32 H 1.077335 3.125969 4.441443 5.199536 4.728754 33 H 3.142880 1.075933 2.840743 3.308825 3.995763 34 H 4.282107 3.495291 3.790394 2.785244 2.174722 35 H 5.598795 6.358746 6.126813 5.422442 3.867315 36 H 5.844243 5.198172 2.903765 2.187073 2.666865 37 H 9.624073 7.911687 6.513331 5.650287 6.786140 38 H 11.426912 9.846768 8.134417 7.308620 8.355194 39 H 13.573582 12.114444 10.208689 9.407721 10.344252 40 H 12.357052 11.479113 9.141004 8.408387 8.944437 41 H 9.923926 9.025081 6.717536 5.936739 6.512920 42 H 3.739529 3.331358 1.083224 2.176254 2.843718 43 H 4.119797 2.786502 1.087926 2.150642 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550700 4.677723 4.974497 4.273514 2.991214 22 C 4.497205 5.667521 6.084626 5.491582 4.283299 23 C 6.433438 7.632054 8.226968 7.791531 6.642427 24 C 6.547986 7.637587 8.002278 7.396737 6.291630 25 C 7.853324 8.855820 9.102846 8.433905 7.407378 26 C 8.964055 10.004483 10.345949 9.747394 8.710710 27 C 10.189017 11.167637 11.419622 10.775150 9.795610 28 C 10.430966 11.308453 11.391147 10.650530 9.754424 29 C 9.500120 10.312215 10.280143 9.467313 8.615187 30 C 8.177340 9.045245 9.079721 8.286939 7.365946 31 C 11.789927 12.620282 12.642733 11.881112 11.038006 32 H 4.729229 4.848758 5.041809 5.011851 4.815536 33 H 4.036453 5.143752 6.065117 6.030922 5.070606 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948715 4.855134 4.842915 3.902198 2.688039 37 H 7.290104 8.496598 9.169815 8.804041 7.668146 38 H 8.999330 10.108038 10.586681 10.078833 8.998266 39 H 11.063541 12.066927 12.379504 11.778151 10.786639 40 H 9.919663 10.634338 10.463420 9.584562 8.825386 41 H 7.519224 8.317568 8.238584 7.371695 6.491845 42 H 4.060301 5.003695 5.087464 4.185640 2.943759 43 H 4.395974 5.619329 6.096597 5.470390 4.169479 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515219 2.218117 1.404084 0.000000 25 C 4.792430 3.598290 2.551852 1.467539 0.000000 26 C 6.004183 4.716137 3.012333 2.499827 1.397100 27 C 7.200495 5.971302 4.393825 3.765318 2.413226 28 C 7.394432 6.315386 5.204328 4.250430 2.783114 29 C 6.455589 5.537946 4.960783 3.745437 2.413816 30 C 5.092608 4.157580 3.789335 2.470634 1.398124 31 C 8.773062 7.727935 6.606961 5.678414 4.211123 32 H 6.503653 7.732523 9.807537 9.938760 11.272442 33 H 4.631633 5.287282 6.662891 7.261684 8.710597 34 H 3.879963 4.602656 6.243933 6.587549 7.955463 35 H 6.012226 7.084221 9.178112 8.922896 9.965441 36 H 1.080704 2.083065 4.441433 3.854082 4.912416 37 H 4.818310 3.473108 1.077488 2.232655 2.933939 38 H 6.183202 4.826876 2.704195 2.736411 2.159554 39 H 8.131419 6.855860 5.044655 4.638417 3.393149 40 H 6.937087 6.179305 5.903196 4.610612 3.394477 41 H 4.466048 3.771739 4.062185 2.659465 2.142663 42 H 2.683857 3.863080 6.046915 5.865856 7.061318 43 H 2.811378 3.521801 5.224724 5.426352 6.748065 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785012 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423543 13.663371 13.857823 12.841805 11.519259 33 H 9.571754 10.922384 11.468970 10.768540 9.397753 34 H 8.950829 10.230277 10.611986 9.794538 8.452745 35 H 11.204999 12.235114 12.155541 11.027884 9.879933 36 H 6.234443 7.305036 7.293898 6.206730 4.909730 37 H 2.874396 4.204699 5.250120 5.291923 4.306350 38 H 1.080104 2.124024 3.375485 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387705 3.864593 3.385219 2.139423 1.079656 42 H 8.256127 9.406255 9.520425 8.510170 7.224773 43 H 7.745653 8.999791 9.366555 8.566499 7.241147 31 32 33 34 35 31 C 0.000000 32 H 15.211903 0.000000 33 H 12.888581 4.154639 0.000000 34 H 11.997294 5.009408 3.572260 0.000000 35 H 13.365362 5.625233 7.019791 4.248423 0.000000 36 H 8.610298 6.655274 5.400995 4.512644 5.829790 37 H 6.580150 10.663073 7.284535 6.992184 10.106239 38 H 4.566831 12.441885 9.307511 8.857406 11.472488 39 H 2.665477 14.556795 11.644496 11.036633 13.196218 40 H 2.667042 13.167225 11.389155 10.313667 11.154587 41 H 4.582822 10.756395 8.957248 7.908370 9.025066 42 H 10.843721 4.579112 3.826537 4.525510 6.120842 43 H 10.742690 5.144391 2.779157 4.438953 7.172008 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585176 2.201494 0.000000 39 H 8.301861 4.644658 2.446030 0.000000 40 H 6.531416 6.313602 4.946140 4.292323 0.000000 41 H 4.104421 4.788724 4.288762 4.944385 2.472119 42 H 2.671295 7.015220 8.421369 10.333243 8.852916 43 H 3.371087 6.043248 7.693434 9.814081 9.103027 41 42 43 41 H 0.000000 42 H 6.493601 0.000000 43 H 6.735230 1.779717 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): 0.3356618 0.0584123 0.0556087 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 2821.9893997255 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 = 2821.9542095993 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= 0.000060 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2835. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 2120 1824. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2835. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2142 1809. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.58D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001230 -0.000000243 -0.000000570 2 9 -0.000001730 0.000002890 0.000000614 3 9 0.000001001 -0.000000049 0.000000362 4 8 -0.000001596 0.000000027 -0.000000580 5 1 -0.000001757 0.000000722 -0.000000350 6 7 -0.000002384 -0.000000413 -0.000001158 7 7 -0.000000867 -0.000000674 -0.000000629 8 7 -0.000001204 -0.000000854 -0.000000857 9 7 0.000000636 -0.000000289 0.000000060 10 7 0.000003649 -0.000000756 0.000001062 11 6 -0.000001602 -0.000000370 -0.000000847 12 6 -0.000002241 -0.000000619 -0.000001040 13 6 -0.000000675 -0.000000975 -0.000000610 14 6 -0.000000717 -0.000000050 -0.000000238 15 6 -0.000000469 0.000000783 0.000000148 16 6 -0.000001249 0.000001512 0.000000141 17 6 -0.000001056 0.000002237 0.000000575 18 6 -0.000000123 0.000002178 0.000000965 19 6 0.000000592 0.000001363 0.000000914 20 6 0.000000379 0.000000851 0.000000451 21 6 0.000000047 -0.000000236 -0.000000144 22 6 -0.000000072 -0.000000184 -0.000000112 23 6 -0.000000634 -0.000000362 -0.000000433 24 6 0.000000277 -0.000000404 0.000000039 25 6 0.000001064 -0.000000448 0.000000192 26 6 0.000000786 -0.000000606 -0.000000015 27 6 0.000001453 -0.000000642 0.000000274 28 6 0.000002402 -0.000000643 0.000000602 29 6 0.000002628 -0.000000470 0.000000826 30 6 0.000001995 -0.000000446 0.000000564 31 6 0.000003041 -0.000000693 0.000000886 32 1 -0.000001529 -0.000000281 -0.000000731 33 1 -0.000002650 -0.000000716 -0.000001320 34 1 -0.000001938 0.000001510 -0.000000053 35 1 -0.000000042 0.000002817 0.000001241 36 1 0.000000761 -0.000000180 0.000000208 37 1 -0.000001019 -0.000000445 -0.000000567 38 1 0.000000066 -0.000000671 -0.000000289 39 1 0.000001239 -0.000000790 0.000000126 40 1 0.000003382 -0.000000440 0.000001106 41 1 0.000002175 -0.000000293 0.000000697 42 1 0.000000085 -0.000001166 -0.000000504 43 1 -0.000000874 -0.000001483 -0.000001009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003649 RMS 0.000001160 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 0.000000026 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 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 51 DE= 3.73D-11 DEPred=-7.50D-12 R=-4.97D+00 Trust test=-4.97D+00 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00088 0.00352 0.00509 0.00610 0.00988 Eigenvalues --- 0.01171 0.01352 0.01510 0.01618 0.01839 Eigenvalues --- 0.01865 0.01878 0.01955 0.02076 0.02118 Eigenvalues --- 0.02123 0.02155 0.02183 0.02188 0.02223 Eigenvalues --- 0.02226 0.02234 0.02253 0.02256 0.02263 Eigenvalues --- 0.02314 0.02363 0.02478 0.02497 0.02504 Eigenvalues --- 0.02677 0.02816 0.03715 0.04682 0.05424 Eigenvalues --- 0.05553 0.06423 0.06501 0.07142 0.07367 Eigenvalues --- 0.07967 0.08360 0.09133 0.11937 0.12690 Eigenvalues --- 0.14333 0.15739 0.15888 0.15964 0.15977 Eigenvalues --- 0.16005 0.16007 0.16015 0.16061 0.16085 Eigenvalues --- 0.16134 0.16624 0.19871 0.21753 0.22089 Eigenvalues --- 0.22711 0.23016 0.23070 0.23671 0.23801 Eigenvalues --- 0.23902 0.24307 0.24728 0.24898 0.25036 Eigenvalues --- 0.25127 0.25683 0.25859 0.25904 0.26811 Eigenvalues --- 0.28474 0.29211 0.33015 0.34015 0.34726 Eigenvalues --- 0.34916 0.35395 0.35532 0.35790 0.35843 Eigenvalues --- 0.35876 0.35932 0.35953 0.36143 0.36279 Eigenvalues --- 0.36405 0.36464 0.36803 0.38294 0.40741 Eigenvalues --- 0.41266 0.41511 0.41911 0.42304 0.42969 Eigenvalues --- 0.43962 0.45442 0.45667 0.46241 0.46736 Eigenvalues --- 0.47072 0.47141 0.47551 0.48292 0.49971 Eigenvalues --- 0.50176 0.51928 0.52222 0.52563 0.53685 Eigenvalues --- 0.53861 0.54908 0.55639 0.56983 0.57832 Eigenvalues --- 0.60604 0.67436 1.28885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-1.16181081D-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= 8.81553025D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004905 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 3.33857 -0.00000 0.00000 0.00000 0.00000 3.33857 R2 3.16845 -0.00000 0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 0.00000 0.00000 0.00000 0.00000 2.54961 R4 2.60348 -0.00000 0.00000 0.00000 0.00000 2.60348 R5 1.82366 -0.00000 0.00000 -0.00000 -0.00000 1.82366 R6 2.66043 0.00000 0.00000 0.00000 0.00000 2.66043 R7 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R8 2.49036 0.00000 0.00000 0.00000 0.00000 2.49036 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48893 -0.00000 0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 -0.00000 0.00000 -0.00000 -0.00000 2.53972 R12 2.71945 0.00000 0.00000 0.00000 0.00000 2.71945 R13 2.53348 -0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.51833 0.00000 0.00000 -0.00000 -0.00000 2.51833 R15 2.19015 0.00000 0.00000 0.00000 0.00000 2.19015 R16 2.03587 0.00000 0.00000 0.00000 0.00000 2.03587 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92227 -0.00000 0.00000 0.00000 0.00000 2.92227 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05588 0.00000 0.00000 0.00000 0.00000 2.05588 R21 2.93882 0.00000 0.00000 0.00000 0.00000 2.93882 R22 2.78266 -0.00000 0.00000 -0.00000 -0.00000 2.78266 R23 2.63450 0.00000 0.00000 -0.00000 -0.00000 2.63450 R24 2.62786 -0.00000 0.00000 -0.00000 -0.00000 2.62786 R25 2.61310 0.00000 0.00000 0.00000 0.00000 2.61310 R26 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R27 2.63003 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R28 2.61775 -0.00000 0.00000 -0.00000 -0.00000 2.61775 R29 2.05252 0.00000 0.00000 0.00000 0.00000 2.05252 R30 2.58171 -0.00000 0.00000 -0.00000 -0.00000 2.58171 R31 2.60113 0.00000 0.00000 -0.00000 -0.00000 2.60113 R32 2.04223 0.00000 0.00000 0.00000 0.00000 2.04223 R33 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R34 2.03616 0.00000 0.00000 0.00000 0.00000 2.03616 R35 2.77325 -0.00000 0.00000 -0.00000 -0.00000 2.77325 R36 2.64014 -0.00000 0.00000 -0.00000 -0.00000 2.64014 R37 2.64207 -0.00000 0.00000 -0.00000 -0.00000 2.64207 R38 2.61230 0.00000 0.00000 0.00000 0.00000 2.61230 R39 2.04110 0.00000 0.00000 0.00000 0.00000 2.04110 R40 2.64058 -0.00000 0.00000 0.00000 0.00000 2.64058 R41 2.04052 0.00000 0.00000 -0.00000 -0.00000 2.04052 R42 2.64229 -0.00000 0.00000 0.00000 0.00000 2.64229 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R45 2.04086 -0.00000 0.00000 -0.00000 -0.00000 2.04086 R46 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 A1 1.55281 0.00000 0.00000 -0.00000 -0.00000 1.55281 A2 1.90712 -0.00000 0.00000 -0.00000 -0.00000 1.90712 A3 1.78887 0.00000 0.00000 0.00000 0.00000 1.78887 A4 1.78510 0.00000 0.00000 0.00000 0.00000 1.78510 A5 1.91589 -0.00000 0.00000 -0.00000 -0.00000 1.91589 A6 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A7 2.25339 -0.00000 0.00000 0.00000 0.00000 2.25339 A8 1.95723 -0.00000 0.00000 -0.00000 -0.00000 1.95723 A9 2.01034 -0.00000 0.00000 -0.00000 -0.00000 2.01034 A10 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 0.00000 0.00000 0.00000 0.00000 2.12192 A12 1.92446 -0.00000 0.00000 -0.00000 -0.00000 1.92446 A13 2.21970 0.00000 0.00000 0.00000 0.00000 2.21970 A14 2.13902 -0.00000 0.00000 -0.00000 -0.00000 2.13902 A15 1.92989 -0.00000 0.00000 0.00000 0.00000 1.92989 A16 1.87877 0.00000 0.00000 -0.00000 -0.00000 1.87877 A17 1.91740 -0.00000 0.00000 0.00000 0.00000 1.91740 A18 1.92798 0.00000 0.00000 -0.00000 -0.00000 1.92798 A19 1.88826 0.00000 0.00000 0.00000 0.00000 1.88826 A20 1.92181 -0.00000 0.00000 -0.00000 -0.00000 1.92181 A21 1.83126 -0.00000 0.00000 -0.00000 -0.00000 1.83125 A22 1.95281 0.00000 0.00000 0.00000 0.00000 1.95281 A23 1.95658 -0.00000 0.00000 -0.00000 -0.00000 1.95658 A24 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A25 1.94803 0.00000 0.00000 -0.00000 -0.00000 1.94803 A26 1.85764 0.00000 0.00000 0.00000 0.00000 1.85764 A27 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A28 2.12566 -0.00000 0.00000 -0.00000 -0.00000 2.12566 A29 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 A30 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 A31 2.13967 -0.00000 0.00000 -0.00000 -0.00000 2.13967 A32 2.07712 -0.00000 0.00000 0.00000 0.00000 2.07712 A33 2.06157 0.00000 0.00000 0.00000 0.00000 2.06157 A34 2.08879 0.00000 0.00000 0.00000 0.00000 2.08879 A35 2.13195 -0.00000 0.00000 -0.00000 -0.00000 2.13195 A36 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A37 2.05453 -0.00000 0.00000 0.00000 0.00000 2.05453 A38 2.14004 0.00000 0.00000 0.00000 0.00000 2.14004 A39 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 A40 2.03362 -0.00000 0.00000 0.00000 0.00000 2.03362 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.16342 -0.00000 0.00000 -0.00000 -0.00000 2.16342 A43 2.22609 -0.00000 0.00000 -0.00000 -0.00000 2.22609 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01429 0.00000 0.00000 -0.00000 -0.00000 2.01429 A46 1.96825 -0.00000 0.00000 0.00000 0.00000 1.96825 A47 2.19335 -0.00000 0.00000 -0.00000 -0.00000 2.19335 A48 2.12024 0.00000 0.00000 -0.00000 -0.00000 2.12024 A49 1.95338 -0.00000 0.00000 -0.00000 -0.00000 1.95338 A50 2.10017 0.00000 0.00000 0.00000 0.00000 2.10018 A51 2.22961 -0.00000 0.00000 -0.00000 -0.00000 2.22961 A52 1.99306 -0.00000 0.00000 0.00000 0.00000 1.99307 A53 2.10157 0.00000 0.00000 0.00000 0.00000 2.10157 A54 2.18851 -0.00000 0.00000 -0.00000 -0.00000 2.18851 A55 2.12087 -0.00000 0.00000 -0.00000 -0.00000 2.12087 A56 2.07865 0.00000 0.00000 0.00000 0.00000 2.07865 A57 2.08366 0.00000 0.00000 0.00000 0.00000 2.08366 A58 2.10324 -0.00000 0.00000 -0.00000 -0.00000 2.10324 A59 2.10828 -0.00000 0.00000 -0.00000 -0.00000 2.10828 A60 2.07165 0.00000 0.00000 0.00000 0.00000 2.07166 A61 2.08848 -0.00000 0.00000 -0.00000 -0.00000 2.08848 A62 2.09983 0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09488 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00314 D9 3.13666 0.00000 0.00000 0.00000 0.00000 3.13667 D10 -0.01124 -0.00000 0.00000 -0.00000 -0.00000 -0.01124 D11 3.13337 -0.00000 0.00000 -0.00000 -0.00000 3.13337 D12 -0.01275 -0.00000 0.00000 -0.00000 -0.00000 -0.01275 D13 -3.04142 -0.00000 0.00000 -0.00000 -0.00000 -3.04142 D14 0.00595 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12773 0.00000 0.00000 0.00000 0.00000 -3.12773 D16 0.01588 0.00000 0.00000 0.00000 0.00000 0.01589 D17 -3.12856 0.00000 0.00000 0.00000 0.00000 -3.12856 D18 3.03232 0.00000 0.00000 0.00000 0.00000 3.03233 D19 -0.11212 0.00000 0.00000 0.00000 0.00000 -0.11212 D20 1.76021 0.00000 0.00000 0.00000 0.00000 1.76021 D21 -0.34729 0.00000 0.00000 0.00000 0.00000 -0.34728 D22 -2.43999 0.00000 0.00000 0.00000 0.00000 -2.43999 D23 -1.24429 0.00000 0.00000 0.00000 0.00000 -1.24429 D24 2.93140 0.00000 0.00000 0.00000 0.00000 2.93140 D25 0.83869 0.00000 0.00000 0.00000 0.00000 0.83870 D26 0.00803 0.00000 0.00000 0.00000 0.00000 0.00804 D27 -3.08098 0.00000 0.00000 0.00000 0.00000 -3.08098 D28 -0.00634 -0.00000 0.00000 -0.00000 -0.00000 -0.00635 D29 -3.13879 -0.00000 0.00000 -0.00000 -0.00000 -3.13879 D30 1.21142 0.00000 0.00000 -0.00000 -0.00000 1.21141 D31 -0.89140 -0.00000 0.00000 -0.00000 -0.00000 -0.89141 D32 -2.94889 -0.00000 0.00000 -0.00000 -0.00000 -2.94889 D33 -2.99383 0.00000 0.00000 -0.00000 -0.00000 -2.99383 D34 1.18653 -0.00000 0.00000 -0.00000 -0.00000 1.18653 D35 -0.87095 -0.00000 0.00000 -0.00000 -0.00000 -0.87095 D36 -0.88908 0.00000 0.00000 -0.00000 -0.00000 -0.88908 D37 -2.99190 -0.00000 0.00000 -0.00000 -0.00000 -2.99190 D38 1.23380 -0.00000 0.00000 -0.00000 -0.00000 1.23380 D39 -0.06905 0.00000 0.00000 -0.00000 -0.00000 -0.06905 D40 -3.12420 0.00000 0.00000 -0.00000 -0.00000 -3.12420 D41 1.95869 0.00000 0.00000 -0.00000 -0.00000 1.95869 D42 -1.09646 0.00000 0.00000 -0.00000 -0.00000 -1.09646 D43 -2.21182 -0.00000 0.00000 -0.00000 -0.00000 -2.21183 D44 1.01622 -0.00000 0.00000 -0.00000 -0.00000 1.01621 D45 0.10710 0.00000 0.00000 0.00001 0.00001 0.10711 D46 -3.02571 -0.00000 0.00000 0.00000 0.00000 -3.02570 D47 -1.94156 0.00000 0.00000 0.00001 0.00001 -1.94156 D48 1.20882 0.00000 0.00000 0.00000 0.00000 1.20882 D49 2.24751 0.00000 0.00000 0.00001 0.00001 2.24751 D50 -0.88530 0.00000 0.00000 0.00000 0.00000 -0.88530 D51 -3.08673 0.00000 0.00000 0.00000 0.00000 -3.08673 D52 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D53 -0.02846 -0.00000 0.00000 -0.00000 -0.00000 -0.02846 D54 3.05321 0.00000 0.00000 0.00000 0.00000 3.05321 D55 0.03888 0.00000 0.00000 -0.00000 -0.00000 0.03888 D56 3.13427 0.00000 0.00000 -0.00000 -0.00000 3.13427 D57 -3.01772 -0.00000 0.00000 -0.00000 -0.00000 -3.01772 D58 0.07767 0.00000 0.00000 -0.00000 -0.00000 0.07767 D59 3.13592 -0.00000 0.00000 -0.00000 -0.00000 3.13592 D60 -0.05089 -0.00000 0.00000 0.00000 0.00000 -0.05089 D61 0.05206 -0.00000 0.00000 -0.00000 -0.00000 0.05206 D62 -3.13475 -0.00000 0.00000 0.00000 0.00000 -3.13475 D63 -3.10158 0.00000 0.00000 0.00000 0.00000 -3.10158 D64 0.08206 0.00000 0.00000 -0.00000 -0.00000 0.08206 D65 0.08592 0.00000 0.00000 -0.00000 -0.00000 0.08591 D66 -3.01363 0.00000 0.00000 -0.00000 -0.00000 -3.01363 D67 -0.03782 -0.00000 0.00000 0.00000 0.00000 -0.03782 D68 3.05958 0.00000 0.00000 0.00000 0.00000 3.05958 D69 3.05048 -0.00000 0.00000 0.00000 0.00000 3.05048 D70 -0.04363 -0.00000 0.00000 0.00000 0.00000 -0.04363 D71 0.08518 0.00000 0.00000 -0.00000 -0.00000 0.08517 D72 -3.11609 -0.00000 0.00000 -0.00001 -0.00001 -3.11610 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01683 0.00000 0.00000 -0.00000 -0.00000 0.01683 D75 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00174 D76 3.13365 0.00000 0.00000 -0.00000 -0.00000 3.13365 D77 -3.13333 -0.00000 0.00000 0.00001 0.00001 -3.13332 D78 -0.00142 0.00000 0.00000 0.00001 0.00001 -0.00141 D79 -3.08877 0.00000 0.00000 0.00008 0.00008 -3.08869 D80 0.05388 0.00000 0.00000 0.00007 0.00007 0.05395 D81 0.06306 0.00000 0.00000 0.00008 0.00008 0.06314 D82 -3.07748 0.00000 0.00000 0.00008 0.00008 -3.07740 D83 -3.13849 -0.00000 0.00000 -0.00000 -0.00000 -3.13849 D84 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D85 0.00205 -0.00000 0.00000 0.00000 0.00000 0.00205 D86 -3.13504 0.00000 0.00000 0.00001 0.00001 -3.13503 D87 3.13865 -0.00000 0.00000 0.00000 0.00000 3.13865 D88 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D89 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D90 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D91 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13655 -0.00000 0.00000 -0.00001 -0.00001 3.13654 D94 -0.00379 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D97 3.13939 -0.00000 0.00000 -0.00000 -0.00000 3.13939 D98 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D106 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000303 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-1.200070D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232971 5.345030 7.761929 2 9 0 -0.190498 7.364975 1.404105 3 9 0 2.984928 10.101591 4.850510 4 8 0 2.750439 5.900376 5.089306 5 1 0 1.807499 5.708609 5.015872 6 7 0 4.881588 6.221696 1.538586 7 7 0 4.823732 8.230818 2.567282 8 7 0 4.701904 7.230216 3.467409 9 7 0 1.897483 7.717779 8.766771 10 7 0 -0.126108 9.166915 15.928877 11 6 0 4.932433 7.573708 1.431017 12 6 0 4.726892 6.044470 2.835260 13 6 0 4.432862 7.515258 4.852072 14 6 0 2.936204 7.293472 5.171723 15 6 0 2.054724 8.057736 4.143420 16 6 0 1.276310 7.346443 3.231450 17 6 0 0.556289 8.057459 2.289037 18 6 0 0.540342 9.448901 2.264286 19 6 0 1.343776 10.158573 3.141660 20 6 0 2.091779 9.443505 4.033640 21 6 0 2.580960 7.822247 6.499323 22 6 0 2.227440 7.106036 7.620354 23 6 0 1.797216 5.503447 9.373217 24 6 0 1.660093 6.849270 9.749258 25 6 0 1.279787 7.324117 11.084757 26 6 0 1.086500 6.437883 12.147357 27 6 0 0.724834 6.907750 13.396104 28 6 0 0.552454 8.280024 13.595324 29 6 0 0.745378 9.175288 12.538744 30 6 0 1.106476 8.695440 11.294960 31 6 0 0.178055 8.769360 14.883573 32 1 0 5.059824 8.087021 0.492437 33 1 0 4.632973 5.108141 3.356892 34 1 0 1.257843 6.267798 3.199749 35 1 0 -0.142526 9.934043 1.572878 36 1 0 2.587616 8.896363 6.618275 37 1 0 1.651068 4.629207 9.985855 38 1 0 1.220148 5.374664 12.011982 39 1 0 0.576827 6.220016 14.215294 40 1 0 0.611269 10.235026 12.697878 41 1 0 1.257263 9.376953 10.471272 42 1 0 4.710497 8.546185 5.035057 43 1 0 5.017457 6.852197 5.486250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097556 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214524 0.000000 5 H 2.802507 4.447516 4.551040 0.965040 0.000000 6 N 6.820096 5.201080 5.442403 4.153632 4.669561 7 N 6.482605 5.219690 3.477661 4.011247 4.631931 8 N 5.300232 5.311401 3.620189 2.864829 3.618094 9 N 2.598499 7.661135 4.711920 4.189777 4.256067 10 N 9.320467 14.636261 11.544798 11.680800 11.610013 11 C 7.234262 5.127253 4.677169 4.576486 5.108326 12 C 5.566051 5.288919 4.853442 3.001308 3.659334 13 C 4.244605 5.769447 2.964057 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407841 1.951935 15 C 4.525942 3.608988 2.354272 2.456200 2.518072 16 C 5.044412 2.343301 3.623751 2.777733 2.479682 17 C 6.334121 1.349196 4.078959 4.160386 3.810282 18 C 7.066175 2.369977 3.618088 5.045523 4.813179 19 C 6.731103 3.630053 2.369978 4.889199 4.850761 20 C 5.542344 4.055062 1.377705 3.755267 3.872343 21 C 2.802119 5.818189 2.842038 2.389656 2.695613 22 C 1.766697 6.674970 4.149598 2.851902 2.985378 23 C 1.676672 8.421582 6.558084 4.406595 4.362185 24 C 2.557422 8.563423 6.027479 4.878976 4.871117 25 C 3.983281 9.791753 7.034749 6.335241 6.302357 26 C 4.662693 10.858531 8.382765 7.271430 7.204843 27 C 6.038253 12.035569 9.398713 8.609341 8.534541 28 C 6.742910 12.248066 9.257797 9.101989 9.044021 29 C 6.300934 11.319598 8.061176 8.380897 8.351022 30 C 4.997654 10.063861 6.858335 7.001795 6.988529 31 C 8.164958 13.557441 10.503129 10.525013 10.459198 32 H 8.267716 5.377580 5.230343 5.589802 6.057716 33 H 5.021999 5.672085 5.466396 2.678213 3.331077 34 H 4.755613 2.554570 4.517278 2.435830 1.978159 35 H 8.062653 2.575053 4.533422 6.083172 5.788877 36 H 3.747757 6.103330 2.176102 3.367520 3.652130 37 H 2.407667 9.193597 7.622200 5.176937 5.088252 38 H 4.369169 10.884775 8.760420 7.109262 7.028660 39 H 6.719698 12.885119 10.419441 9.386715 9.295454 40 H 7.134815 11.680297 8.199588 9.014189 8.996257 41 H 4.954690 9.399872 5.924769 6.578884 6.597037 42 H 4.880712 6.212795 2.330436 3.293185 4.059507 43 H 3.899183 6.636991 3.885087 2.490561 3.439895 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961772 6.874577 6.015458 0.000000 10 N 15.518757 14.279686 13.503655 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781470 14.308881 13 C 3.585227 2.425917 1.439071 4.668407 12.091641 14 C 4.258276 3.350298 2.454871 3.766078 11.340366 15 C 4.259973 3.190857 2.854705 4.638498 12.036748 16 C 4.138705 3.715836 3.435678 5.582430 12.903703 17 C 4.758300 4.280017 4.388510 6.623837 13.701890 18 C 5.457830 4.463514 4.867100 6.864468 13.683740 19 C 5.530367 4.019483 4.467484 6.156780 12.909565 20 C 4.938460 3.329322 3.468720 5.041668 12.103396 21 C 5.697680 4.545096 3.747187 2.370522 9.902164 22 C 6.694361 5.791321 4.835840 1.340661 8.877949 23 C 8.450484 7.932156 6.804228 2.298064 7.752216 24 C 8.842342 7.968567 6.989948 1.332645 6.837374 25 C 10.262440 9.269791 8.351269 2.430962 5.370098 26 C 11.269227 10.438360 9.436125 3.704618 4.818498 27 C 12.583720 11.653963 10.700470 4.843756 3.498982 28 C 12.974709 11.826409 10.995213 5.043823 2.586985 29 C 12.117567 10.814576 10.085957 4.204695 3.500366 30 C 10.749777 9.497695 8.737536 2.823695 4.818168 31 C 14.377152 13.174345 12.375904 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865740 16.320041 33 H 2.146638 3.226606 2.126069 6.599993 14.041984 34 H 3.986617 4.119347 3.586007 5.788205 13.128248 35 H 6.246952 5.343550 5.862459 7.799074 14.376490 36 H 6.182184 4.674795 4.144179 2.545855 9.701794 37 H 9.183063 8.835871 7.652646 3.329589 7.685614 38 H 11.127248 10.504561 9.411452 4.059602 5.615661 39 H 13.387678 12.560084 11.556549 5.802916 3.480617 40 H 12.604454 11.153057 10.533934 4.841951 3.481944 41 H 10.143188 8.746793 8.094945 2.463344 5.634118 42 H 4.202122 2.490420 2.046795 4.746050 11.935383 43 H 4.000006 3.233960 2.078026 4.609261 11.868557 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513405 0.000000 14 C 4.249277 3.197754 1.546400 0.000000 15 C 3.984046 3.592354 2.540080 1.555157 0.000000 16 C 4.081721 3.709261 3.552286 2.553961 1.394116 17 C 4.485628 4.663091 4.678777 3.815436 2.384124 18 C 4.847798 5.426174 5.058391 4.340417 2.785649 19 C 4.741971 5.335279 4.410791 3.855618 2.433616 20 C 4.282418 4.464681 3.141439 2.575060 1.390604 21 C 5.592756 4.603354 2.497442 1.472522 2.425418 22 C 6.770790 5.501936 3.562966 2.556026 3.608965 23 C 8.786018 7.184747 5.606671 4.706807 5.825932 24 C 8.968063 7.606334 5.666940 4.772797 5.748177 25 C 10.324670 9.031845 6.987472 6.140734 7.022882 26 C 11.442083 10.006117 8.098151 7.267249 8.223405 27 C 12.700815 11.326656 9.333756 8.525220 9.418239 28 C 12.948107 11.755961 9.596191 8.809801 9.573125 29 C 11.978234 10.945870 8.685514 7.912897 8.569992 30 C 10.639248 9.576093 7.346323 6.542740 7.242262 31 C 14.317995 13.163540 10.968462 10.203218 10.926078 32 H 1.077335 3.125969 4.441443 5.199539 4.728759 33 H 3.142880 1.075933 2.840743 3.308822 3.995760 34 H 4.282106 3.495286 3.790392 2.785243 2.174722 35 H 5.598796 6.358743 6.126811 5.422442 3.867315 36 H 5.844248 5.198172 2.903765 2.187073 2.666866 37 H 9.624069 7.911679 6.513324 5.650287 6.786147 38 H 11.426884 9.846731 8.134370 7.308612 8.355217 39 H 13.573560 12.114414 10.208652 9.407717 10.344276 40 H 12.357073 11.479127 9.141028 8.408393 8.944434 41 H 9.923950 9.025101 6.717570 5.936746 6.512909 42 H 3.739528 3.331359 1.083224 2.176254 2.843717 43 H 4.119797 2.786503 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550703 4.677726 4.974501 4.273517 2.991215 22 C 4.497213 5.667530 6.084635 5.491589 4.283303 23 C 6.433451 7.632070 8.226983 7.791541 6.642433 24 C 6.547999 7.637604 8.002295 7.396749 6.291637 25 C 7.853340 8.855841 9.102867 8.433921 7.407388 26 C 8.964090 10.004531 10.345995 9.747426 8.710727 27 C 10.189051 11.167684 11.419670 10.775183 9.795628 28 C 10.430985 11.308478 11.391174 10.650551 9.754436 29 C 9.500121 10.312216 10.280146 9.467319 8.615192 30 C 8.177336 9.045240 9.079718 8.286940 7.365948 31 C 11.789947 12.620310 12.642763 11.881135 11.038020 32 H 4.729231 4.848760 5.041813 5.011858 4.815544 33 H 4.036448 5.143748 6.065114 6.030920 5.070605 34 H 1.079269 2.127079 3.392539 3.892157 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359776 36 H 3.948717 4.855137 4.842918 3.902200 2.688040 37 H 7.290117 8.496615 9.169831 8.804052 7.668152 38 H 8.999379 10.108104 10.586743 10.078873 8.998286 39 H 11.063587 12.066989 12.379565 11.778193 10.786661 40 H 9.919651 10.634322 10.463407 9.584557 8.825387 41 H 7.519200 8.317536 8.238555 7.371678 6.491838 42 H 4.060298 5.003691 5.087461 4.185637 2.943757 43 H 4.395974 5.619328 6.096596 5.470389 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792431 3.598290 2.551850 1.467538 0.000000 26 C 6.004179 4.716135 3.012332 2.499826 1.397100 27 C 7.200493 5.971300 4.393824 3.765317 2.413226 28 C 7.394433 6.315386 5.204325 4.250429 2.783114 29 C 6.455594 5.537948 4.960780 3.745437 2.413816 30 C 5.092613 4.157583 3.789332 2.470633 1.398124 31 C 8.773063 7.727935 6.606958 5.678413 4.211122 32 H 6.503657 7.732524 9.807534 9.938759 11.272442 33 H 4.631630 5.287275 6.662878 7.261672 8.710585 34 H 3.879965 4.602663 6.243946 6.587562 7.955478 35 H 6.012230 7.084231 9.178130 8.922917 9.965467 36 H 1.080704 2.083065 4.441432 3.854081 4.912416 37 H 4.818310 3.473109 1.077488 2.232653 2.933935 38 H 6.183194 4.826871 2.704195 2.736409 2.159553 39 H 8.131415 6.855858 5.044654 4.638416 3.393148 40 H 6.937095 6.179308 5.903193 4.610611 3.394477 41 H 4.466058 3.771743 4.062182 2.659465 2.142663 42 H 2.683857 3.863076 6.046908 5.865848 7.061309 43 H 2.811375 3.521793 5.224710 5.426337 6.748049 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423531 13.663361 13.857824 12.841818 11.519272 33 H 9.571727 10.922358 11.468957 10.768541 9.397755 34 H 8.950865 10.230312 10.612003 9.794536 8.452739 35 H 11.205055 12.235172 12.155575 11.027888 9.879930 36 H 6.234439 7.305033 7.293900 6.206738 4.909738 37 H 2.874394 4.204696 5.250113 5.291916 4.306343 38 H 1.080104 2.124025 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256095 9.406225 9.520417 8.510185 7.224792 43 H 7.745607 8.999749 9.366538 8.566509 7.241161 31 32 33 34 35 31 C 0.000000 32 H 15.211905 0.000000 33 H 12.888568 4.154640 0.000000 34 H 11.997312 5.009408 3.572253 0.000000 35 H 13.365399 5.625236 7.019788 4.248423 0.000000 36 H 8.610300 6.655279 5.400993 4.512646 5.829793 37 H 6.580143 10.663071 7.284523 6.992198 10.106258 38 H 4.566832 12.441861 9.307469 8.857458 11.472564 39 H 2.665477 14.556778 11.644461 11.036680 13.196293 40 H 2.667042 13.167246 11.389165 10.313652 11.154570 41 H 4.582822 10.756419 8.957264 7.908343 9.025031 42 H 10.843713 4.579111 3.826538 4.525507 6.120838 43 H 10.742672 5.144391 2.779159 4.438953 7.172006 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585166 2.201497 0.000000 39 H 8.301856 4.644656 2.446031 0.000000 40 H 6.531428 6.313594 4.946141 4.292323 0.000000 41 H 4.104436 4.788716 4.288762 4.944385 2.472119 42 H 2.671297 7.015213 8.421316 10.333201 8.852948 43 H 3.371086 6.043236 7.693363 9.814023 9.103055 41 42 43 41 H 0.000000 42 H 6.493646 0.000000 43 H 6.735272 1.779717 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): 0.3356624 0.0584122 0.0556086 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 2821.9890437508 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 = 2821.9538536272 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= -0.000074 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 758. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2314 1829. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 4.12D-15 for 1925 1808. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.84D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001212 -0.000000258 -0.000000560 2 9 -0.000001744 0.000002881 0.000000619 3 9 0.000001050 -0.000000010 0.000000413 4 8 -0.000001621 0.000000080 -0.000000608 5 1 -0.000001776 0.000000687 -0.000000356 6 7 -0.000002486 -0.000000412 -0.000001158 7 7 -0.000000802 -0.000000628 -0.000000596 8 7 -0.000001295 -0.000000779 -0.000000868 9 7 0.000000619 -0.000000298 0.000000106 10 7 0.000003635 -0.000000763 0.000001034 11 6 -0.000001596 -0.000000457 -0.000000785 12 6 -0.000002098 -0.000000638 -0.000001104 13 6 -0.000000669 -0.000000953 -0.000000673 14 6 -0.000000693 -0.000000034 -0.000000318 15 6 -0.000000467 0.000000673 0.000000201 16 6 -0.000001198 0.000001490 0.000000212 17 6 -0.000001038 0.000002185 0.000000581 18 6 -0.000000167 0.000002170 0.000000916 19 6 0.000000546 0.000001596 0.000000845 20 6 0.000000370 0.000000703 0.000000493 21 6 0.000000032 -0.000000136 -0.000000081 22 6 -0.000000133 -0.000000245 -0.000000097 23 6 -0.000000590 -0.000000387 -0.000000457 24 6 0.000000373 -0.000000361 -0.000000031 25 6 0.000001018 -0.000000451 0.000000169 26 6 0.000000767 -0.000000608 0.000000031 27 6 0.000001420 -0.000000698 0.000000242 28 6 0.000002391 -0.000000629 0.000000629 29 6 0.000002683 -0.000000472 0.000000795 30 6 0.000001993 -0.000000412 0.000000572 31 6 0.000003066 -0.000000687 0.000000916 32 1 -0.000001544 -0.000000281 -0.000000713 33 1 -0.000002636 -0.000000719 -0.000001332 34 1 -0.000001934 0.000001502 -0.000000065 35 1 -0.000000035 0.000002820 0.000001256 36 1 0.000000752 -0.000000204 0.000000205 37 1 -0.000001026 -0.000000429 -0.000000609 38 1 0.000000024 -0.000000647 -0.000000264 39 1 0.000001224 -0.000000791 0.000000119 40 1 0.000003396 -0.000000425 0.000001112 41 1 0.000002201 -0.000000297 0.000000718 42 1 0.000000082 -0.000001182 -0.000000500 43 1 -0.000000881 -0.000001496 -0.000001009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003635 RMS 0.000001161 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 0.000000023 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 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 52 DE= -2.32D-11 DEPred=-1.20D-11 R= 1.93D+00 Trust test= 1.93D+00 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00086 0.00331 0.00505 0.00613 0.00999 Eigenvalues --- 0.01170 0.01352 0.01516 0.01618 0.01839 Eigenvalues --- 0.01865 0.01882 0.01946 0.02079 0.02118 Eigenvalues --- 0.02123 0.02162 0.02183 0.02188 0.02223 Eigenvalues --- 0.02226 0.02235 0.02253 0.02256 0.02265 Eigenvalues --- 0.02318 0.02362 0.02479 0.02499 0.02505 Eigenvalues --- 0.02680 0.02815 0.03723 0.04687 0.05428 Eigenvalues --- 0.05553 0.06417 0.06511 0.07145 0.07405 Eigenvalues --- 0.07971 0.08363 0.09138 0.11990 0.12707 Eigenvalues --- 0.14436 0.15745 0.15895 0.15962 0.15980 Eigenvalues --- 0.16004 0.16008 0.16016 0.16064 0.16089 Eigenvalues --- 0.16135 0.16631 0.19845 0.21783 0.22098 Eigenvalues --- 0.22721 0.23018 0.23068 0.23672 0.23801 Eigenvalues --- 0.23919 0.24328 0.24734 0.24906 0.25037 Eigenvalues --- 0.25128 0.25687 0.25860 0.25925 0.26821 Eigenvalues --- 0.28479 0.29237 0.33024 0.34057 0.34735 Eigenvalues --- 0.34914 0.35393 0.35534 0.35791 0.35843 Eigenvalues --- 0.35876 0.35933 0.35952 0.36147 0.36281 Eigenvalues --- 0.36406 0.36468 0.36802 0.38287 0.40755 Eigenvalues --- 0.41276 0.41510 0.42014 0.42344 0.42969 Eigenvalues --- 0.43981 0.45442 0.45696 0.46244 0.46738 Eigenvalues --- 0.47070 0.47130 0.47554 0.48246 0.49969 Eigenvalues --- 0.50199 0.52050 0.52212 0.52565 0.53694 Eigenvalues --- 0.53848 0.54927 0.55665 0.57006 0.57828 Eigenvalues --- 0.60611 0.67440 1.28885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-1.23745823D-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: 0.47450 0.52550 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002543 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 3.33857 -0.00000 -0.00000 -0.00000 -0.00000 3.33857 R2 3.16845 -0.00000 0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 0.00000 -0.00000 0.00000 0.00000 2.54961 R4 2.60348 0.00000 -0.00000 -0.00000 -0.00000 2.60348 R5 1.82366 0.00000 0.00000 0.00000 0.00000 1.82366 R6 2.66043 0.00000 -0.00000 0.00000 -0.00000 2.66043 R7 2.56481 -0.00000 -0.00000 -0.00000 -0.00000 2.56481 R8 2.49036 0.00000 -0.00000 0.00000 0.00000 2.49036 R9 2.55377 -0.00000 -0.00000 -0.00000 -0.00000 2.55377 R10 2.48893 0.00000 0.00000 0.00000 0.00000 2.48893 R11 2.53972 -0.00000 0.00000 -0.00000 -0.00000 2.53972 R12 2.71945 0.00000 -0.00000 0.00000 0.00000 2.71945 R13 2.53348 -0.00000 -0.00000 -0.00000 -0.00000 2.53348 R14 2.51833 -0.00000 0.00000 0.00000 0.00000 2.51833 R15 2.19015 -0.00000 -0.00000 -0.00000 -0.00000 2.19015 R16 2.03587 -0.00000 -0.00000 0.00000 -0.00000 2.03587 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92227 0.00000 -0.00000 -0.00000 -0.00000 2.92227 R19 2.04700 0.00000 -0.00000 0.00000 -0.00000 2.04700 R20 2.05588 0.00000 -0.00000 0.00000 -0.00000 2.05588 R21 2.93882 -0.00000 -0.00000 -0.00000 -0.00000 2.93882 R22 2.78266 -0.00000 0.00000 -0.00000 -0.00000 2.78266 R23 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R24 2.62786 0.00000 0.00000 0.00000 0.00000 2.62786 R25 2.61310 0.00000 -0.00000 0.00000 -0.00000 2.61310 R26 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R27 2.63003 0.00000 0.00000 -0.00000 0.00000 2.63003 R28 2.61775 0.00000 0.00000 0.00000 0.00000 2.61775 R29 2.05252 0.00000 -0.00000 0.00000 0.00000 2.05252 R30 2.58171 0.00000 0.00000 -0.00000 0.00000 2.58171 R31 2.60113 0.00000 0.00000 0.00000 0.00000 2.60113 R32 2.04223 -0.00000 -0.00000 0.00000 0.00000 2.04223 R33 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R34 2.03616 -0.00000 -0.00000 0.00000 -0.00000 2.03616 R35 2.77325 0.00000 0.00000 -0.00000 0.00000 2.77325 R36 2.64014 0.00000 0.00000 -0.00000 0.00000 2.64014 R37 2.64207 0.00000 0.00000 -0.00000 0.00000 2.64207 R38 2.61230 0.00000 -0.00000 0.00000 -0.00000 2.61230 R39 2.04110 -0.00000 -0.00000 0.00000 -0.00000 2.04110 R40 2.64058 0.00000 -0.00000 -0.00000 -0.00000 2.64058 R41 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R42 2.64229 0.00000 -0.00000 0.00000 -0.00000 2.64229 R43 2.69855 0.00000 -0.00000 0.00000 0.00000 2.69855 R44 2.61004 0.00000 -0.00000 0.00000 -0.00000 2.61004 R45 2.04086 0.00000 0.00000 0.00000 0.00000 2.04086 R46 2.04025 -0.00000 -0.00000 0.00000 -0.00000 2.04025 A1 1.55281 -0.00000 0.00000 0.00000 0.00000 1.55281 A2 1.90712 0.00000 0.00000 -0.00000 0.00000 1.90712 A3 1.78887 -0.00000 -0.00000 0.00000 -0.00000 1.78887 A4 1.78510 -0.00000 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0.00000 0.07767 D59 3.13592 0.00000 0.00000 -0.00000 -0.00000 3.13592 D60 -0.05089 -0.00000 -0.00000 -0.00000 -0.00000 -0.05089 D61 0.05206 -0.00000 0.00000 -0.00000 -0.00000 0.05206 D62 -3.13475 -0.00000 -0.00000 -0.00000 -0.00000 -3.13475 D63 -3.10158 0.00000 -0.00000 0.00000 0.00000 -3.10158 D64 0.08206 0.00000 0.00000 0.00000 0.00000 0.08206 D65 0.08591 0.00000 0.00000 0.00000 0.00000 0.08592 D66 -3.01363 0.00000 0.00000 0.00000 0.00000 -3.01363 D67 -0.03782 -0.00000 -0.00000 -0.00000 -0.00000 -0.03782 D68 3.05958 -0.00000 -0.00000 -0.00000 -0.00000 3.05958 D69 3.05048 0.00000 -0.00000 0.00000 -0.00000 3.05048 D70 -0.04363 -0.00000 -0.00000 -0.00000 -0.00000 -0.04363 D71 0.08517 -0.00000 0.00000 -0.00000 0.00000 0.08518 D72 -3.11610 0.00000 0.00000 -0.00000 0.00000 -3.11610 D73 -3.06508 -0.00000 0.00000 -0.00000 0.00000 -3.06508 D74 0.01683 -0.00000 0.00000 -0.00000 0.00000 0.01683 D75 0.00174 0.00000 -0.00000 -0.00000 -0.00000 0.00174 D76 3.13365 -0.00000 0.00000 0.00000 0.00000 3.13365 D77 -3.13332 0.00000 -0.00000 -0.00000 -0.00000 -3.13333 D78 -0.00141 -0.00000 -0.00000 0.00000 -0.00000 -0.00141 D79 -3.08869 -0.00000 -0.00004 -0.00000 -0.00004 -3.08873 D80 0.05395 -0.00000 -0.00004 -0.00000 -0.00004 0.05392 D81 0.06314 -0.00000 -0.00004 -0.00000 -0.00004 0.06310 D82 -3.07740 -0.00000 -0.00004 -0.00000 -0.00004 -3.07744 D83 -3.13849 0.00000 0.00000 -0.00000 0.00000 -3.13849 D84 0.00762 -0.00000 -0.00000 -0.00000 -0.00000 0.00762 D85 0.00205 0.00000 -0.00000 -0.00000 -0.00000 0.00205 D86 -3.13503 -0.00000 -0.00000 -0.00000 -0.00000 -3.13503 D87 3.13865 0.00000 -0.00000 0.00000 -0.00000 3.13865 D88 -0.00152 -0.00000 -0.00000 0.00000 -0.00000 -0.00152 D89 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D90 3.14110 -0.00000 0.00000 0.00000 0.00000 3.14110 D91 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D92 -3.14097 -0.00000 -0.00000 0.00000 -0.00000 -3.14097 D93 3.13654 0.00000 0.00000 0.00000 0.00000 3.13655 D94 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00380 D95 -0.00096 0.00000 0.00000 -0.00000 0.00000 -0.00096 D96 3.14090 0.00000 -0.00000 -0.00000 -0.00000 3.14090 D97 3.13939 0.00000 0.00000 0.00000 0.00000 3.13939 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00193 D99 0.00110 0.00000 0.00000 -0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 -0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 -0.00000 0.00000 -3.14077 D102 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00012 D103 0.00035 -0.00000 -0.00000 0.00000 -0.00000 0.00035 D104 3.14051 0.00000 -0.00000 0.00000 -0.00000 3.14051 D105 -3.14053 -0.00000 -0.00000 0.00000 -0.00000 -3.14053 D106 -0.00037 0.00000 -0.00000 -0.00000 -0.00000 -0.00037 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 0.000025 0.000004 NO Predicted change in Energy=-1.076128D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232988 5.345030 7.761932 2 9 0 -0.190507 7.364957 1.404118 3 9 0 2.984920 10.101591 4.850508 4 8 0 2.750453 5.900376 5.089308 5 1 0 1.807514 5.708604 5.015877 6 7 0 4.881589 6.221706 1.538581 7 7 0 4.823725 8.230828 2.567277 8 7 0 4.701906 7.230225 3.467404 9 7 0 1.897488 7.717778 8.766771 10 7 0 -0.126121 9.166919 15.928871 11 6 0 4.932426 7.573719 1.431011 12 6 0 4.726899 6.044479 2.835256 13 6 0 4.432866 7.515266 4.852069 14 6 0 2.936210 7.293472 5.171724 15 6 0 2.054724 8.057731 4.143423 16 6 0 1.276309 7.346433 3.231456 17 6 0 0.556280 8.057445 2.289046 18 6 0 0.540327 9.448888 2.264294 19 6 0 1.343761 10.158564 3.141664 20 6 0 2.091771 9.443500 4.033641 21 6 0 2.580966 7.822247 6.499323 22 6 0 2.227450 7.106036 7.620355 23 6 0 1.797230 5.503446 9.373219 24 6 0 1.660100 6.849269 9.749259 25 6 0 1.279789 7.324117 11.084756 26 6 0 1.086457 6.437881 12.147346 27 6 0 0.724787 6.907748 13.396091 28 6 0 0.552448 8.280026 13.595321 29 6 0 0.745418 9.175293 12.538751 30 6 0 1.106520 8.695444 11.294968 31 6 0 0.178045 8.769363 14.883568 32 1 0 5.059811 8.087032 0.492431 33 1 0 4.632986 5.108150 3.356888 34 1 0 1.257847 6.267788 3.199757 35 1 0 -0.142547 9.934025 1.572889 36 1 0 2.587619 8.896363 6.618275 37 1 0 1.651087 4.629205 9.985857 38 1 0 1.220069 5.374657 12.011964 39 1 0 0.576744 6.220012 14.215273 40 1 0 0.611341 10.235034 12.697893 41 1 0 1.257341 9.376959 10.471289 42 1 0 4.710497 8.546193 5.035052 43 1 0 5.017466 6.852208 5.486244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097551 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802505 4.447515 4.551040 0.965040 0.000000 6 N 6.820099 5.201082 5.442400 4.153633 4.669561 7 N 6.482607 5.219692 3.477657 4.011247 4.631931 8 N 5.300235 5.311403 3.620187 2.864829 3.618095 9 N 2.598499 7.661127 4.711920 4.189777 4.256064 10 N 9.320468 14.636245 11.544796 11.680800 11.610010 11 C 7.234264 5.127255 4.677165 4.576486 5.108326 12 C 5.566054 5.288922 4.853440 3.001309 3.659335 13 C 4.244608 5.769448 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407840 1.951935 15 C 4.525940 3.608988 2.354272 2.456200 2.518072 16 C 5.044409 2.343300 3.623751 2.777732 2.479682 17 C 6.334116 1.349196 4.078959 4.160386 3.810282 18 C 7.066171 2.369977 3.618088 5.045523 4.813179 19 C 6.731100 3.630053 2.369978 4.889199 4.850761 20 C 5.542342 4.055062 1.377705 3.755267 3.872343 21 C 2.802119 5.818187 2.842038 2.389656 2.695613 22 C 1.766696 6.674966 4.149599 2.851902 2.985376 23 C 1.676672 8.421573 6.558084 4.406595 4.362182 24 C 2.557422 8.563414 6.027479 4.878976 4.871114 25 C 3.983282 9.791741 7.034749 6.335241 6.302354 26 C 4.662694 10.858502 8.382767 7.271430 7.204833 27 C 6.038254 12.035540 9.398714 8.609341 8.534532 28 C 6.742911 12.248052 9.257795 9.101989 9.044018 29 C 6.300935 11.319599 8.061172 8.380897 8.351025 30 C 4.997655 10.063866 6.858331 7.001795 6.988533 31 C 8.164959 13.557425 10.503127 10.525013 10.459194 32 H 8.267717 5.377583 5.230339 5.589801 6.057716 33 H 5.022003 5.672087 5.466395 2.678215 3.331079 34 H 4.755609 2.554570 4.517278 2.435830 1.978159 35 H 8.062648 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103329 2.176103 3.367520 3.652130 37 H 2.407666 9.193588 7.622200 5.176936 5.088249 38 H 4.369171 10.884733 8.760425 7.109262 7.028644 39 H 6.719699 12.885079 10.419443 9.386715 9.295441 40 H 7.134815 11.680311 8.199582 9.014190 8.996264 41 H 4.954690 9.399894 5.924762 6.578885 6.597048 42 H 4.880714 6.212797 2.330436 3.293185 4.059507 43 H 3.899187 6.636991 3.885086 2.490561 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961773 6.874577 6.015460 0.000000 10 N 15.518759 14.279686 13.503658 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781472 14.308885 13 C 3.585227 2.425917 1.439071 4.668410 12.091645 14 C 4.258276 3.350297 2.454870 3.766078 11.340365 15 C 4.259972 3.190857 2.854705 4.638495 12.036742 16 C 4.138706 3.715838 3.435679 5.582425 12.903694 17 C 4.758302 4.280018 4.388512 6.623831 13.701876 18 C 5.457831 4.463515 4.867101 6.864462 13.683724 19 C 5.530367 4.019482 4.467484 6.156775 12.909553 20 C 4.938458 3.329320 3.468720 5.041665 12.103389 21 C 5.697680 4.545095 3.747187 2.370522 9.902163 22 C 6.694362 5.791321 4.835841 1.340661 8.877948 23 C 8.450487 7.932158 6.804232 2.298064 7.752218 24 C 8.842345 7.968569 6.989951 1.332645 6.837375 25 C 10.262443 9.269793 8.351273 2.430962 5.370098 26 C 11.269236 10.438370 9.436137 3.704618 4.818498 27 C 12.583728 11.653971 10.700481 4.843757 3.498982 28 C 12.974711 11.826410 10.995216 5.043823 2.586985 29 C 12.117563 10.814569 10.085952 4.204693 3.500366 30 C 10.749773 9.497688 8.737530 2.823693 4.818168 31 C 14.377155 13.174346 12.375907 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865739 16.320040 33 H 2.146638 3.226606 2.126069 6.599996 14.041989 34 H 3.986620 4.119349 3.586009 5.788200 13.128239 35 H 6.246954 5.343552 5.862461 7.799066 14.376471 36 H 6.182183 4.674793 4.144178 2.545855 9.701793 37 H 9.183065 8.835873 7.652649 3.329590 7.685618 38 H 11.127263 10.504578 9.411473 4.059604 5.615660 39 H 13.387690 12.560097 11.556565 5.802917 3.480617 40 H 12.604446 11.153044 10.533922 4.841949 3.481945 41 H 10.143179 8.746778 8.094931 2.463341 5.634118 42 H 4.202122 2.490420 2.046795 4.746052 11.935386 43 H 4.000006 3.233961 2.078026 4.609266 11.868565 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249276 3.197754 1.546399 0.000000 15 C 3.984046 3.592354 2.540080 1.555157 0.000000 16 C 4.081722 3.709263 3.552287 2.553961 1.394116 17 C 4.485629 4.663093 4.678778 3.815436 2.384124 18 C 4.847799 5.426175 5.058392 4.340417 2.785649 19 C 4.741970 5.335279 4.410792 3.855618 2.433616 20 C 4.282416 4.464681 3.141439 2.575060 1.390604 21 C 5.592756 4.603355 2.497442 1.472522 2.425417 22 C 6.770790 5.501938 3.562968 2.556026 3.608963 23 C 8.786020 7.184751 5.606675 4.706807 5.825928 24 C 8.968065 7.606338 5.666944 4.772798 5.748173 25 C 10.324672 9.031849 6.987476 6.140734 7.022878 26 C 11.442091 10.006129 8.098166 7.267251 8.223396 27 C 12.700822 11.326667 9.333769 8.525221 9.418230 28 C 12.948108 11.755965 9.596195 8.809801 9.573119 29 C 11.978228 10.945867 8.685508 7.912895 8.569991 30 C 10.639242 9.576090 7.346316 6.542737 7.242262 31 C 14.317995 13.163544 10.968466 10.203218 10.926072 32 H 1.077335 3.125969 4.441443 5.199538 4.728758 33 H 3.142880 1.075933 2.840743 3.308823 3.995761 34 H 4.282108 3.495289 3.790393 2.785244 2.174722 35 H 5.598798 6.358745 6.126812 5.422442 3.867315 36 H 5.844246 5.198172 2.903765 2.187073 2.666865 37 H 9.624071 7.911683 6.513327 5.650287 6.786144 38 H 11.426899 9.846750 8.134394 7.308616 8.355205 39 H 13.573571 12.114429 10.208671 9.407719 10.344264 40 H 12.357062 11.479119 9.141015 8.408390 8.944437 41 H 9.923938 9.025090 6.717552 5.936743 6.512915 42 H 3.739528 3.331358 1.083224 2.176254 2.843717 43 H 4.119797 2.786502 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550702 4.677724 4.974499 4.273515 2.991215 22 C 4.497210 5.667526 6.084631 5.491585 4.283301 23 C 6.433445 7.632062 8.226976 7.791536 6.642430 24 C 6.547993 7.637596 8.002287 7.396743 6.291634 25 C 7.853332 8.855831 9.102857 8.433913 7.407383 26 C 8.964073 10.004507 10.345972 9.747410 8.710719 27 C 10.189034 11.167660 11.419646 10.775166 9.795619 28 C 10.430976 11.308466 11.391161 10.650541 9.754430 29 C 9.500121 10.312216 10.280145 9.467316 8.615190 30 C 8.177339 9.045244 9.079720 8.286940 7.365947 31 C 11.789937 12.620296 12.642748 11.881123 11.038013 32 H 4.729232 4.848761 5.041814 5.011857 4.815541 33 H 4.036450 5.143750 6.065116 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948716 4.855135 4.842916 3.902199 2.688039 37 H 7.290111 8.496607 9.169823 8.804047 7.668150 38 H 8.999354 10.108070 10.586711 10.078853 8.998276 39 H 11.063564 12.066958 12.379534 11.778171 10.786650 40 H 9.919658 10.634332 10.463415 9.584560 8.825387 41 H 7.519213 8.317554 8.238571 7.371688 6.491842 42 H 4.060299 5.003693 5.087463 4.185639 2.943758 43 H 4.395974 5.619329 6.096596 5.470390 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792430 3.598290 2.551851 1.467538 0.000000 26 C 6.004181 4.716136 3.012332 2.499826 1.397100 27 C 7.200494 5.971301 4.393825 3.765318 2.413226 28 C 7.394432 6.315386 5.204327 4.250429 2.783114 29 C 6.455591 5.537947 4.960782 3.745437 2.413816 30 C 5.092610 4.157581 3.789334 2.470634 1.398124 31 C 8.773062 7.727935 6.606960 5.678414 4.211122 32 H 6.503655 7.732524 9.807536 9.938760 11.272442 33 H 4.631631 5.287278 6.662884 7.261677 8.710590 34 H 3.879964 4.602660 6.243940 6.587556 7.955471 35 H 6.012228 7.084226 9.178121 8.922907 9.965454 36 H 1.080704 2.083065 4.441432 3.854082 4.912416 37 H 4.818310 3.473108 1.077488 2.232654 2.933937 38 H 6.183198 4.826874 2.704195 2.736410 2.159553 39 H 8.131417 6.855859 5.044654 4.638417 3.393148 40 H 6.937091 6.179306 5.903195 4.610612 3.394477 41 H 4.466053 3.771741 4.062184 2.659465 2.142663 42 H 2.683857 3.863078 6.046911 5.865852 7.061313 43 H 2.811376 3.521796 5.224716 5.426344 6.748056 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423538 13.663366 13.857824 12.841812 11.519266 33 H 9.571740 10.922370 11.468962 10.768540 9.397753 34 H 8.950847 10.230295 10.611995 9.794538 8.452742 35 H 11.205026 12.235143 12.155558 11.027886 9.879932 36 H 6.234441 7.305034 7.293899 6.206734 4.909734 37 H 2.874395 4.204698 5.250117 5.291920 4.306347 38 H 1.080104 2.124024 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256111 9.406240 9.520421 8.510177 7.224782 43 H 7.745630 8.999770 9.366545 8.566503 7.241153 31 32 33 34 35 31 C 0.000000 32 H 15.211905 0.000000 33 H 12.888574 4.154640 0.000000 34 H 11.997304 5.009410 3.572256 0.000000 35 H 13.365380 5.625238 7.019790 4.248423 0.000000 36 H 8.610299 6.655277 5.400994 4.512645 5.829791 37 H 6.580147 10.663072 7.284528 6.992192 10.106249 38 H 4.566832 12.441874 9.307490 8.857431 11.472525 39 H 2.665477 14.556787 11.644478 11.036656 13.196255 40 H 2.667042 13.167236 11.389159 10.313660 11.154580 41 H 4.582822 10.756407 8.957255 7.908358 9.025050 42 H 10.843716 4.579111 3.826537 4.525509 6.120840 43 H 10.742680 5.144391 2.779158 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585171 2.201495 0.000000 39 H 8.301859 4.644657 2.446030 0.000000 40 H 6.531422 6.313598 4.946141 4.292323 0.000000 41 H 4.104428 4.788720 4.288762 4.944385 2.472119 42 H 2.671296 7.015216 8.421343 10.333222 8.852931 43 H 3.371087 6.043241 7.693399 9.814053 9.103039 41 42 43 41 H 0.000000 42 H 6.493622 0.000000 43 H 6.735249 1.779717 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): 0.3356620 0.0584122 0.0556087 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 2821.9891782862 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 = 2821.9539881629 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2853. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2874 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2853. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 2874 225. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.53D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001202 -0.000000261 -0.000000593 2 9 -0.000001741 0.000002891 0.000000626 3 9 0.000001008 -0.000000037 0.000000368 4 8 -0.000001623 0.000000069 -0.000000591 5 1 -0.000001761 0.000000704 -0.000000363 6 7 -0.000002439 -0.000000433 -0.000001123 7 7 -0.000000844 -0.000000634 -0.000000616 8 7 -0.000001228 -0.000000792 -0.000000825 9 7 0.000000624 -0.000000287 0.000000111 10 7 0.000003632 -0.000000756 0.000001068 11 6 -0.000001598 -0.000000422 -0.000000804 12 6 -0.000002183 -0.000000650 -0.000001129 13 6 -0.000000642 -0.000000953 -0.000000671 14 6 -0.000000694 -0.000000084 -0.000000291 15 6 -0.000000505 0.000000795 0.000000135 16 6 -0.000001227 0.000001487 0.000000193 17 6 -0.000001036 0.000002179 0.000000586 18 6 -0.000000138 0.000002214 0.000000935 19 6 0.000000588 0.000001427 0.000000896 20 6 0.000000376 0.000000787 0.000000490 21 6 0.000000034 -0.000000163 -0.000000060 22 6 -0.000000105 -0.000000211 -0.000000149 23 6 -0.000000640 -0.000000373 -0.000000400 24 6 0.000000344 -0.000000380 -0.000000030 25 6 0.000001039 -0.000000470 0.000000189 26 6 0.000000777 -0.000000603 0.000000033 27 6 0.000001442 -0.000000660 0.000000252 28 6 0.000002382 -0.000000609 0.000000644 29 6 0.000002649 -0.000000496 0.000000823 30 6 0.000001977 -0.000000401 0.000000591 31 6 0.000003086 -0.000000714 0.000000823 32 1 -0.000001537 -0.000000279 -0.000000717 33 1 -0.000002634 -0.000000711 -0.000001333 34 1 -0.000001930 0.000001504 -0.000000066 35 1 -0.000000034 0.000002819 0.000001246 36 1 0.000000761 -0.000000203 0.000000202 37 1 -0.000001023 -0.000000438 -0.000000585 38 1 0.000000051 -0.000000659 -0.000000277 39 1 0.000001237 -0.000000789 0.000000118 40 1 0.000003386 -0.000000440 0.000001103 41 1 0.000002185 -0.000000298 0.000000702 42 1 0.000000076 -0.000001181 -0.000000501 43 1 -0.000000891 -0.000001491 -0.000001012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003632 RMS 0.000001160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000038 RMS 0.000000008 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 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 53 DE= 1.36D-12 DEPred=-1.08D-11 R=-1.27D-01 Trust test=-1.27D-01 RLast= 8.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00088 0.00352 0.00510 0.00611 0.00988 Eigenvalues --- 0.01171 0.01353 0.01509 0.01618 0.01839 Eigenvalues --- 0.01867 0.01878 0.01955 0.02078 0.02118 Eigenvalues --- 0.02123 0.02155 0.02183 0.02188 0.02223 Eigenvalues --- 0.02226 0.02234 0.02253 0.02256 0.02264 Eigenvalues --- 0.02316 0.02365 0.02478 0.02497 0.02504 Eigenvalues --- 0.02681 0.02820 0.03720 0.04683 0.05423 Eigenvalues --- 0.05553 0.06425 0.06502 0.07146 0.07361 Eigenvalues --- 0.07967 0.08360 0.09135 0.11934 0.12688 Eigenvalues --- 0.14288 0.15740 0.15893 0.15962 0.15976 Eigenvalues --- 0.16005 0.16007 0.16015 0.16061 0.16087 Eigenvalues --- 0.16136 0.16630 0.19877 0.21728 0.22087 Eigenvalues --- 0.22708 0.23017 0.23061 0.23673 0.23805 Eigenvalues --- 0.23901 0.24306 0.24735 0.24902 0.25035 Eigenvalues --- 0.25126 0.25686 0.25860 0.25925 0.26840 Eigenvalues --- 0.28478 0.29254 0.33024 0.34003 0.34723 Eigenvalues --- 0.34915 0.35396 0.35532 0.35790 0.35844 Eigenvalues --- 0.35876 0.35932 0.35952 0.36146 0.36282 Eigenvalues --- 0.36410 0.36460 0.36802 0.38290 0.40747 Eigenvalues --- 0.41267 0.41486 0.41901 0.42302 0.42969 Eigenvalues --- 0.43980 0.45446 0.45659 0.46241 0.46736 Eigenvalues --- 0.47063 0.47126 0.47557 0.48189 0.49984 Eigenvalues --- 0.50194 0.51920 0.52219 0.52565 0.53684 Eigenvalues --- 0.53851 0.54910 0.55655 0.57009 0.57839 Eigenvalues --- 0.60621 0.67387 1.28885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-1.30703098D-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= 8.76024567D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001873 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 3.33857 0.00000 0.00000 0.00000 0.00000 3.33857 R2 3.16845 0.00000 0.00000 0.00000 0.00000 3.16845 R3 2.54961 -0.00000 0.00000 0.00000 0.00000 2.54961 R4 2.60348 -0.00000 0.00000 -0.00000 -0.00000 2.60348 R5 1.82366 -0.00000 0.00000 -0.00000 -0.00000 1.82366 R6 2.66043 0.00000 0.00000 0.00000 0.00000 2.66043 R7 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R8 2.49036 -0.00000 0.00000 -0.00000 -0.00000 2.49036 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48893 0.00000 0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 0.00000 0.00000 0.00000 0.00000 2.53972 R12 2.71945 0.00000 0.00000 -0.00000 -0.00000 2.71945 R13 2.53348 0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.51833 0.00000 0.00000 -0.00000 -0.00000 2.51833 R15 2.19015 0.00000 0.00000 0.00000 0.00000 2.19015 R16 2.03587 0.00000 0.00000 0.00000 0.00000 2.03587 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92227 -0.00000 0.00000 0.00000 0.00000 2.92227 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05588 -0.00000 0.00000 0.00000 0.00000 2.05588 R21 2.93882 0.00000 0.00000 0.00000 0.00000 2.93882 R22 2.78266 0.00000 0.00000 0.00000 0.00000 2.78266 R23 2.63450 0.00000 0.00000 -0.00000 -0.00000 2.63450 R24 2.62786 -0.00000 0.00000 -0.00000 -0.00000 2.62786 R25 2.61310 -0.00000 0.00000 0.00000 0.00000 2.61310 R26 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R27 2.63003 0.00000 0.00000 -0.00000 -0.00000 2.63003 R28 2.61775 -0.00000 0.00000 -0.00000 -0.00000 2.61775 R29 2.05252 0.00000 0.00000 0.00000 0.00000 2.05252 R30 2.58171 -0.00000 0.00000 -0.00000 -0.00000 2.58171 R31 2.60113 -0.00000 0.00000 -0.00000 -0.00000 2.60113 R32 2.04223 -0.00000 0.00000 -0.00000 -0.00000 2.04223 R33 2.65333 0.00000 0.00000 -0.00000 -0.00000 2.65333 R34 2.03616 0.00000 0.00000 0.00000 0.00000 2.03616 R35 2.77325 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2.25339 A8 1.95723 0.00000 0.00000 -0.00000 -0.00000 1.95723 A9 2.01034 0.00000 0.00000 -0.00000 -0.00000 2.01034 A10 2.15090 -0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 0.00000 0.00000 0.00000 0.00000 2.12192 A12 1.92446 0.00000 0.00000 -0.00000 -0.00000 1.92446 A13 2.21970 0.00000 0.00000 0.00000 0.00000 2.21970 A14 2.13902 -0.00000 0.00000 -0.00000 -0.00000 2.13902 A15 1.92989 -0.00000 0.00000 0.00000 0.00000 1.92989 A16 1.87877 0.00000 0.00000 -0.00000 -0.00000 1.87877 A17 1.91740 -0.00000 0.00000 0.00000 0.00000 1.91740 A18 1.92798 0.00000 0.00000 -0.00000 -0.00000 1.92798 A19 1.88826 -0.00000 0.00000 0.00000 0.00000 1.88826 A20 1.92181 0.00000 0.00000 0.00000 0.00000 1.92181 A21 1.83125 -0.00000 0.00000 -0.00000 -0.00000 1.83125 A22 1.95281 0.00000 0.00000 0.00000 0.00000 1.95281 A23 1.95658 -0.00000 0.00000 -0.00000 -0.00000 1.95658 A24 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A25 1.94803 0.00000 0.00000 -0.00000 -0.00000 1.94803 A26 1.85764 0.00000 0.00000 0.00000 0.00000 1.85764 A27 2.09242 0.00000 0.00000 -0.00000 -0.00000 2.09242 A28 2.12566 -0.00000 0.00000 -0.00000 -0.00000 2.12566 A29 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 A30 2.06487 -0.00000 0.00000 0.00000 0.00000 2.06487 A31 2.13967 0.00000 0.00000 -0.00000 -0.00000 2.13967 A32 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A33 2.06157 0.00000 0.00000 0.00000 0.00000 2.06157 A34 2.08879 0.00000 0.00000 0.00000 0.00000 2.08879 A35 2.13195 -0.00000 0.00000 -0.00000 -0.00000 2.13195 A36 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A37 2.05453 0.00000 0.00000 0.00000 0.00000 2.05453 A38 2.14004 0.00000 0.00000 0.00000 0.00000 2.14004 A39 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 A40 2.03362 -0.00000 0.00000 0.00000 0.00000 2.03362 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.16342 -0.00000 0.00000 -0.00000 -0.00000 2.16342 A43 2.22609 -0.00000 0.00000 -0.00000 -0.00000 2.22609 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01429 0.00000 0.00000 0.00000 0.00000 2.01429 A46 1.96825 -0.00000 0.00000 0.00000 0.00000 1.96825 A47 2.19335 -0.00000 0.00000 -0.00000 -0.00000 2.19335 A48 2.12024 0.00000 0.00000 -0.00000 -0.00000 2.12024 A49 1.95338 -0.00000 0.00000 -0.00000 -0.00000 1.95338 A50 2.10018 -0.00000 0.00000 0.00000 0.00000 2.10018 A51 2.22961 0.00000 0.00000 -0.00000 -0.00000 2.22961 A52 1.99306 -0.00000 0.00000 0.00000 0.00000 1.99306 A53 2.10157 0.00000 0.00000 0.00000 0.00000 2.10157 A54 2.18851 -0.00000 0.00000 -0.00000 -0.00000 2.18851 A55 2.12087 0.00000 0.00000 -0.00000 -0.00000 2.12087 A56 2.07865 0.00000 0.00000 0.00000 0.00000 2.07865 A57 2.08366 -0.00000 0.00000 0.00000 0.00000 2.08366 A58 2.10324 -0.00000 0.00000 -0.00000 -0.00000 2.10324 A59 2.10828 0.00000 0.00000 -0.00000 -0.00000 2.10828 A60 2.07165 0.00000 0.00000 0.00000 0.00000 2.07166 A61 2.08848 0.00000 0.00000 -0.00000 -0.00000 2.08848 A62 2.09983 -0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09488 0.00000 0.00000 -0.00000 -0.00000 2.09488 A64 2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A65 2.09150 -0.00000 0.00000 -0.00000 -0.00000 2.09150 A66 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A67 2.08761 0.00000 0.00000 -0.00000 -0.00000 2.08761 A68 2.09416 0.00000 0.00000 0.00000 0.00000 2.09416 A69 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A70 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A71 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A73 3.14200 -0.00000 0.00000 0.00000 0.00000 3.14200 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00594 -0.00000 0.00000 -0.00000 -0.00000 -0.00594 D2 3.08046 -0.00000 0.00000 -0.00000 -0.00000 3.08046 D3 0.00231 0.00000 0.00000 -0.00000 -0.00000 0.00231 D4 3.13792 0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.84931 0.00000 0.00000 -0.00000 -0.00000 -2.84931 D6 -0.76889 -0.00000 0.00000 -0.00000 -0.00000 -0.76889 D7 1.31659 0.00000 0.00000 0.00000 0.00000 1.31659 D8 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D9 3.13666 -0.00000 0.00000 -0.00000 -0.00000 3.13666 D10 -0.01124 -0.00000 0.00000 -0.00000 -0.00000 -0.01124 D11 3.13337 -0.00000 0.00000 -0.00000 -0.00000 3.13337 D12 -0.01275 -0.00000 0.00000 0.00000 0.00000 -0.01275 D13 -3.04142 -0.00000 0.00000 -0.00000 -0.00000 -3.04142 D14 0.00595 0.00000 0.00000 -0.00000 -0.00000 0.00595 D15 -3.12773 0.00000 0.00000 0.00000 0.00000 -3.12773 D16 0.01589 0.00000 0.00000 0.00000 0.00000 0.01589 D17 -3.12856 0.00000 0.00000 0.00000 0.00000 -3.12856 D18 3.03232 0.00000 0.00000 0.00000 0.00000 3.03233 D19 -0.11212 0.00000 0.00000 0.00000 0.00000 -0.11212 D20 1.76021 0.00000 0.00000 0.00000 0.00000 1.76021 D21 -0.34729 0.00000 0.00000 0.00000 0.00000 -0.34728 D22 -2.43999 -0.00000 0.00000 0.00000 0.00000 -2.43999 D23 -1.24429 0.00000 0.00000 0.00000 0.00000 -1.24429 D24 2.93140 0.00000 0.00000 0.00000 0.00000 2.93140 D25 0.83869 -0.00000 0.00000 0.00000 0.00000 0.83870 D26 0.00804 0.00000 0.00000 0.00000 0.00000 0.00804 D27 -3.08098 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0.10710 0.00000 0.00000 0.00000 0.00000 0.10711 D46 -3.02570 0.00000 0.00000 0.00000 0.00000 -3.02570 D47 -1.94156 0.00000 0.00000 0.00000 0.00000 -1.94156 D48 1.20882 0.00000 0.00000 0.00000 0.00000 1.20882 D49 2.24751 0.00000 0.00000 0.00000 0.00000 2.24751 D50 -0.88530 0.00000 0.00000 0.00000 0.00000 -0.88530 D51 -3.08673 0.00000 0.00000 0.00000 0.00000 -3.08673 D52 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D53 -0.02846 0.00000 0.00000 0.00000 0.00000 -0.02846 D54 3.05321 -0.00000 0.00000 -0.00000 -0.00000 3.05321 D55 0.03888 -0.00000 0.00000 -0.00000 -0.00000 0.03888 D56 3.13427 -0.00000 0.00000 -0.00000 -0.00000 3.13427 D57 -3.01772 0.00000 0.00000 -0.00000 -0.00000 -3.01772 D58 0.07767 -0.00000 0.00000 -0.00000 -0.00000 0.07767 D59 3.13592 -0.00000 0.00000 0.00000 0.00000 3.13592 D60 -0.05089 0.00000 0.00000 0.00000 0.00000 -0.05089 D61 0.05206 0.00000 0.00000 0.00000 0.00000 0.05206 D62 -3.13475 0.00000 0.00000 0.00000 0.00000 -3.13475 D63 -3.10158 -0.00000 0.00000 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D82 -3.07744 0.00000 0.00000 0.00003 0.00003 -3.07741 D83 -3.13849 -0.00000 0.00000 -0.00000 -0.00000 -3.13849 D84 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D85 0.00205 -0.00000 0.00000 0.00000 0.00000 0.00205 D86 -3.13503 0.00000 0.00000 0.00000 0.00000 -3.13503 D87 3.13865 -0.00000 0.00000 0.00000 0.00000 3.13865 D88 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D89 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D90 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D91 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D94 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D97 3.13939 -0.00000 0.00000 -0.00000 -0.00000 3.13939 D98 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D106 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.724069D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232976 5.345030 7.761930 2 9 0 -0.190501 7.364970 1.404109 3 9 0 2.984926 10.101590 4.850510 4 8 0 2.750443 5.900376 5.089307 5 1 0 1.807503 5.708608 5.015873 6 7 0 4.881588 6.221699 1.538584 7 7 0 4.823730 8.230820 2.567280 8 7 0 4.701905 7.230219 3.467407 9 7 0 1.897485 7.717779 8.766771 10 7 0 -0.126112 9.166917 15.928875 11 6 0 4.932432 7.573711 1.431015 12 6 0 4.726894 6.044472 2.835259 13 6 0 4.432863 7.515260 4.852071 14 6 0 2.936206 7.293471 5.171723 15 6 0 2.054724 8.057735 4.143421 16 6 0 1.276309 7.346440 3.231452 17 6 0 0.556286 8.057456 2.289040 18 6 0 0.540338 9.448898 2.264289 19 6 0 1.343772 10.158570 3.141661 20 6 0 2.091777 9.443504 4.033640 21 6 0 2.580962 7.822246 6.499323 22 6 0 2.227443 7.106036 7.620354 23 6 0 1.797220 5.503446 9.373218 24 6 0 1.660095 6.849270 9.749258 25 6 0 1.279788 7.324116 11.084756 26 6 0 1.086489 6.437883 12.147354 27 6 0 0.724821 6.907749 13.396100 28 6 0 0.552452 8.280025 13.595323 29 6 0 0.745388 9.175289 12.538745 30 6 0 1.106488 8.695441 11.294961 31 6 0 0.178052 8.769361 14.883572 32 1 0 5.059820 8.087024 0.492435 33 1 0 4.632976 5.108143 3.356890 34 1 0 1.257844 6.267795 3.199752 35 1 0 -0.142532 9.934039 1.572882 36 1 0 2.587617 8.896363 6.618275 37 1 0 1.651074 4.629206 9.985855 38 1 0 1.220128 5.374662 12.011977 39 1 0 0.576805 6.220015 14.215289 40 1 0 0.611287 10.235028 12.697882 41 1 0 1.257283 9.376954 10.471276 42 1 0 4.710497 8.546187 5.035056 43 1 0 5.017460 6.852200 5.486248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097555 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802506 4.447516 4.551040 0.965040 0.000000 6 N 6.820097 5.201081 5.442402 4.153632 4.669561 7 N 6.482606 5.219691 3.477660 4.011248 4.631931 8 N 5.300233 5.311402 3.620188 2.864829 3.618094 9 N 2.598499 7.661132 4.711920 4.189777 4.256066 10 N 9.320467 14.636256 11.544798 11.680800 11.610012 11 C 7.234263 5.127254 4.677167 4.576486 5.108326 12 C 5.566052 5.288920 4.853441 3.001309 3.659334 13 C 4.244606 5.769448 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407841 1.951935 15 C 4.525941 3.608988 2.354272 2.456200 2.518072 16 C 5.044411 2.343301 3.623751 2.777732 2.479682 17 C 6.334119 1.349196 4.078959 4.160386 3.810282 18 C 7.066174 2.369977 3.618088 5.045523 4.813179 19 C 6.731102 3.630053 2.369978 4.889199 4.850761 20 C 5.542343 4.055062 1.377704 3.755267 3.872343 21 C 2.802119 5.818188 2.842038 2.389656 2.695613 22 C 1.766697 6.674969 4.149598 2.851902 2.985377 23 C 1.676672 8.421579 6.558084 4.406595 4.362184 24 C 2.557422 8.563420 6.027479 4.878976 4.871116 25 C 3.983281 9.791749 7.034749 6.335241 6.302356 26 C 4.662694 10.858523 8.382766 7.271430 7.204840 27 C 6.038253 12.035561 9.398713 8.609341 8.534538 28 C 6.742910 12.248061 9.257796 9.101989 9.044020 29 C 6.300935 11.319597 8.061174 8.380897 8.351022 30 C 4.997654 10.063861 6.858334 7.001795 6.988529 31 C 8.164958 13.557435 10.503129 10.525013 10.459196 32 H 8.267716 5.377582 5.230342 5.589802 6.057716 33 H 5.022000 5.672085 5.466395 2.678214 3.331077 34 H 4.755612 2.554570 4.517278 2.435830 1.978159 35 H 8.062652 2.575053 4.533422 6.083172 5.788877 36 H 3.747757 6.103329 2.176102 3.367520 3.652130 37 H 2.407667 9.193594 7.622200 5.176937 5.088251 38 H 4.369170 10.884763 8.760422 7.109262 7.028656 39 H 6.719698 12.885108 10.419441 9.386715 9.295450 40 H 7.134815 11.680299 8.199586 9.014189 8.996258 41 H 4.954690 9.399877 5.924767 6.578884 6.597039 42 H 4.880713 6.212795 2.330436 3.293185 4.059507 43 H 3.899184 6.636991 3.885086 2.490561 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961772 6.874577 6.015459 0.000000 10 N 15.518758 14.279686 13.503656 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781471 14.308882 13 C 3.585227 2.425917 1.439071 4.668408 12.091642 14 C 4.258276 3.350298 2.454870 3.766078 11.340366 15 C 4.259972 3.190858 2.854705 4.638497 12.036746 16 C 4.138705 3.715837 3.435679 5.582429 12.903700 17 C 4.758301 4.280018 4.388511 6.623835 13.701886 18 C 5.457830 4.463515 4.867101 6.864466 13.683734 19 C 5.530367 4.019483 4.467484 6.156778 12.909561 20 C 4.938459 3.329321 3.468720 5.041667 12.103394 21 C 5.697680 4.545096 3.747187 2.370522 9.902164 22 C 6.694361 5.791321 4.835840 1.340661 8.877948 23 C 8.450485 7.932157 6.804229 2.298064 7.752217 24 C 8.842343 7.968568 6.989949 1.332645 6.837374 25 C 10.262441 9.269792 8.351270 2.430962 5.370098 26 C 11.269229 10.438363 9.436128 3.704618 4.818498 27 C 12.583722 11.653965 10.700473 4.843756 3.498982 28 C 12.974709 11.826410 10.995214 5.043823 2.586985 29 C 12.117566 10.814574 10.085956 4.204694 3.500366 30 C 10.749776 9.497694 8.737535 2.823694 4.818168 31 C 14.377153 13.174346 12.375905 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865740 16.320041 33 H 2.146638 3.226606 2.126069 6.599994 14.041985 34 H 3.986618 4.119348 3.586008 5.788203 13.128245 35 H 6.246953 5.343551 5.862460 7.799071 14.376484 36 H 6.182183 4.674795 4.144179 2.545855 9.701794 37 H 9.183064 8.835872 7.652647 3.329589 7.685616 38 H 11.127252 10.504565 9.411458 4.059603 5.615660 39 H 13.387681 12.560088 11.556553 5.802916 3.480617 40 H 12.604452 11.153054 10.533931 4.841950 3.481944 41 H 10.143186 8.746789 8.094941 2.463343 5.634118 42 H 4.202122 2.490420 2.046795 4.746051 11.935384 43 H 4.000006 3.233960 2.078026 4.609262 11.868559 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513405 0.000000 14 C 4.249276 3.197754 1.546400 0.000000 15 C 3.984046 3.592354 2.540080 1.555157 0.000000 16 C 4.081722 3.709262 3.552287 2.553961 1.394116 17 C 4.485629 4.663092 4.678777 3.815436 2.384124 18 C 4.847799 5.426174 5.058392 4.340417 2.785649 19 C 4.741971 5.335279 4.410791 3.855618 2.433616 20 C 4.282418 4.464681 3.141439 2.575060 1.390604 21 C 5.592756 4.603354 2.497442 1.472522 2.425418 22 C 6.770790 5.501937 3.562967 2.556026 3.608965 23 C 8.786019 7.184748 5.606672 4.706807 5.825931 24 C 8.968064 7.606336 5.666941 4.772798 5.748176 25 C 10.324671 9.031846 6.987474 6.140734 7.022881 26 C 11.442085 10.006121 8.098155 7.267249 8.223402 27 C 12.700817 11.326659 9.333760 8.525220 9.418236 28 C 12.948107 11.755962 9.596192 8.809801 9.573123 29 C 11.978233 10.945869 8.685513 7.912897 8.569991 30 C 10.639246 9.576093 7.346321 6.542739 7.242261 31 C 14.317995 13.163541 10.968463 10.203218 10.926076 32 H 1.077335 3.125969 4.441443 5.199539 4.728759 33 H 3.142880 1.075933 2.840743 3.308822 3.995760 34 H 4.282107 3.495287 3.790392 2.785243 2.174722 35 H 5.598797 6.358744 6.126811 5.422442 3.867315 36 H 5.844247 5.198172 2.903766 2.187073 2.666866 37 H 9.624069 7.911680 6.513325 5.650287 6.786146 38 H 11.426888 9.846737 8.134377 7.308613 8.355214 39 H 13.573563 12.114418 10.208657 9.407718 10.344272 40 H 12.357070 11.479125 9.141024 8.408392 8.944434 41 H 9.923947 9.025098 6.717565 5.936745 6.512910 42 H 3.739528 3.331359 1.083224 2.176254 2.843717 43 H 4.119797 2.786503 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550703 4.677726 4.974500 4.273516 2.991215 22 C 4.497212 5.667529 6.084634 5.491588 4.283303 23 C 6.433449 7.632068 8.226981 7.791540 6.642432 24 C 6.547997 7.637602 8.002293 7.396747 6.291636 25 C 7.853337 8.855838 9.102864 8.433919 7.407386 26 C 8.964085 10.004524 10.345989 9.747421 8.710725 27 C 10.189046 11.167677 11.419663 10.775178 9.795625 28 C 10.430981 11.308474 11.391170 10.650548 9.754434 29 C 9.500120 10.312215 10.280144 9.467317 8.615191 30 C 8.177336 9.045240 9.079718 8.286939 7.365947 31 C 11.789943 12.620305 12.642758 11.881131 11.038017 32 H 4.729232 4.848761 5.041814 5.011858 4.815543 33 H 4.036449 5.143748 6.065114 6.030920 5.070605 34 H 1.079269 2.127079 3.392539 3.892157 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948716 4.855136 4.842917 3.902200 2.688040 37 H 7.290115 8.496612 9.169828 8.804050 7.668152 38 H 8.999372 10.108095 10.586734 10.078868 8.998284 39 H 11.063580 12.066980 12.379556 11.778186 10.786658 40 H 9.919651 10.634323 10.463407 9.584557 8.825386 41 H 7.519203 8.317540 8.238558 7.371680 6.491839 42 H 4.060298 5.003692 5.087461 4.185638 2.943757 43 H 4.395974 5.619328 6.096596 5.470389 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792431 3.598290 2.551851 1.467538 0.000000 26 C 6.004180 4.716136 3.012332 2.499826 1.397100 27 C 7.200493 5.971301 4.393824 3.765317 2.413226 28 C 7.394433 6.315386 5.204326 4.250429 2.783114 29 C 6.455593 5.537948 4.960781 3.745437 2.413816 30 C 5.092612 4.157582 3.789333 2.470633 1.398124 31 C 8.773063 7.727935 6.606959 5.678413 4.211122 32 H 6.503656 7.732524 9.807535 9.938759 11.272442 33 H 4.631630 5.287276 6.662880 7.261674 8.710587 34 H 3.879965 4.602662 6.243944 6.587560 7.955476 35 H 6.012230 7.084229 9.178128 8.922914 9.965463 36 H 1.080704 2.083065 4.441432 3.854081 4.912416 37 H 4.818310 3.473108 1.077488 2.232654 2.933936 38 H 6.183195 4.826872 2.704196 2.736410 2.159553 39 H 8.131416 6.855859 5.044654 4.638417 3.393148 40 H 6.937093 6.179307 5.903193 4.610611 3.394477 41 H 4.466056 3.771742 4.062183 2.659465 2.142663 42 H 2.683857 3.863077 6.046908 5.865849 7.061310 43 H 2.811375 3.521794 5.224711 5.426339 6.748051 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423533 13.663363 13.857824 12.841816 11.519270 33 H 9.571731 10.922362 11.468958 10.768541 9.397755 34 H 8.950859 10.230307 10.612000 9.794536 8.452739 35 H 11.205047 12.235163 12.155569 11.027886 9.879929 36 H 6.234439 7.305033 7.293900 6.206737 4.909736 37 H 2.874395 4.204696 5.250114 5.291917 4.306344 38 H 1.080104 2.124025 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256099 9.406230 9.520418 8.510183 7.224789 43 H 7.745613 8.999755 9.366540 8.566508 7.241160 31 32 33 34 35 31 C 0.000000 32 H 15.211905 0.000000 33 H 12.888570 4.154640 0.000000 34 H 11.997309 5.009409 3.572254 0.000000 35 H 13.365392 5.625237 7.019788 4.248423 0.000000 36 H 8.610300 6.655279 5.400993 4.512645 5.829792 37 H 6.580144 10.663071 7.284525 6.992196 10.106255 38 H 4.566832 12.441865 9.307475 8.857450 11.472553 39 H 2.665477 14.556781 11.644466 11.036673 13.196282 40 H 2.667042 13.167243 11.389163 10.313653 11.154571 41 H 4.582822 10.756416 8.957261 7.908346 9.025035 42 H 10.843714 4.579111 3.826538 4.525508 6.120839 43 H 10.742675 5.144391 2.779159 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585168 2.201497 0.000000 39 H 8.301856 4.644656 2.446031 0.000000 40 H 6.531426 6.313595 4.946141 4.292323 0.000000 41 H 4.104434 4.788718 4.288762 4.944385 2.472119 42 H 2.671297 7.015214 8.421323 10.333207 8.852944 43 H 3.371086 6.043238 7.693373 9.814032 9.103051 41 42 43 41 H 0.000000 42 H 6.493640 0.000000 43 H 6.735267 1.779717 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): 0.3356623 0.0584122 0.0556086 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 2821.9890898031 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 = 2821.9538996797 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 3072 3050. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 4. Iteration 1 A^-1*A deviation from orthogonality is 3.28D-15 for 3313 2645. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.36D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001204 -0.000000252 -0.000000562 2 9 -0.000001743 0.000002886 0.000000624 3 9 0.000001047 -0.000000008 0.000000405 4 8 -0.000001616 0.000000084 -0.000000590 5 1 -0.000001772 0.000000693 -0.000000361 6 7 -0.000002442 -0.000000415 -0.000001141 7 7 -0.000000844 -0.000000643 -0.000000605 8 7 -0.000001230 -0.000000776 -0.000000834 9 7 0.000000619 -0.000000287 0.000000104 10 7 0.000003635 -0.000000763 0.000001045 11 6 -0.000001599 -0.000000446 -0.000000798 12 6 -0.000002174 -0.000000636 -0.000001124 13 6 -0.000000651 -0.000000957 -0.000000681 14 6 -0.000000693 -0.000000052 -0.000000316 15 6 -0.000000488 0.000000710 0.000000173 16 6 -0.000001210 0.000001486 0.000000209 17 6 -0.000001034 0.000002198 0.000000580 18 6 -0.000000153 0.000002188 0.000000926 19 6 0.000000545 0.000001528 0.000000845 20 6 0.000000360 0.000000724 0.000000487 21 6 0.000000031 -0.000000154 -0.000000069 22 6 -0.000000118 -0.000000239 -0.000000119 23 6 -0.000000623 -0.000000383 -0.000000433 24 6 0.000000355 -0.000000376 -0.000000042 25 6 0.000001034 -0.000000459 0.000000184 26 6 0.000000770 -0.000000608 0.000000029 27 6 0.000001429 -0.000000689 0.000000246 28 6 0.000002383 -0.000000623 0.000000647 29 6 0.000002670 -0.000000477 0.000000800 30 6 0.000001993 -0.000000403 0.000000573 31 6 0.000003073 -0.000000692 0.000000888 32 1 -0.000001540 -0.000000280 -0.000000713 33 1 -0.000002633 -0.000000718 -0.000001332 34 1 -0.000001932 0.000001509 -0.000000069 35 1 -0.000000028 0.000002815 0.000001258 36 1 0.000000758 -0.000000202 0.000000204 37 1 -0.000001021 -0.000000432 -0.000000593 38 1 0.000000036 -0.000000656 -0.000000275 39 1 0.000001227 -0.000000790 0.000000118 40 1 0.000003393 -0.000000428 0.000001109 41 1 0.000002195 -0.000000300 0.000000713 42 1 0.000000078 -0.000001183 -0.000000499 43 1 -0.000000886 -0.000001495 -0.000001008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003635 RMS 0.000001160 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 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 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 54 DE= 4.55D-13 DEPred=-1.72D-12 R=-2.64D-01 Trust test=-2.64D-01 RLast= 6.02D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00087 0.00336 0.00505 0.00612 0.00994 Eigenvalues --- 0.01170 0.01352 0.01514 0.01618 0.01839 Eigenvalues --- 0.01866 0.01880 0.01951 0.02079 0.02118 Eigenvalues --- 0.02123 0.02157 0.02183 0.02188 0.02223 Eigenvalues --- 0.02226 0.02235 0.02253 0.02257 0.02265 Eigenvalues --- 0.02317 0.02362 0.02478 0.02499 0.02505 Eigenvalues --- 0.02684 0.02822 0.03727 0.04688 0.05427 Eigenvalues --- 0.05554 0.06420 0.06512 0.07149 0.07398 Eigenvalues --- 0.07970 0.08363 0.09136 0.11986 0.12705 Eigenvalues --- 0.14402 0.15747 0.15894 0.15961 0.15979 Eigenvalues --- 0.16004 0.16008 0.16016 0.16063 0.16089 Eigenvalues --- 0.16136 0.16640 0.19849 0.21752 0.22093 Eigenvalues --- 0.22717 0.23017 0.23066 0.23675 0.23801 Eigenvalues --- 0.23916 0.24327 0.24738 0.24905 0.25035 Eigenvalues --- 0.25128 0.25690 0.25862 0.25942 0.26852 Eigenvalues --- 0.28484 0.29280 0.33027 0.34061 0.34731 Eigenvalues --- 0.34914 0.35394 0.35535 0.35790 0.35844 Eigenvalues --- 0.35876 0.35933 0.35952 0.36149 0.36283 Eigenvalues --- 0.36412 0.36465 0.36807 0.38286 0.40760 Eigenvalues --- 0.41275 0.41487 0.42019 0.42332 0.42969 Eigenvalues --- 0.43988 0.45446 0.45693 0.46244 0.46738 Eigenvalues --- 0.47056 0.47122 0.47561 0.48148 0.49987 Eigenvalues --- 0.50209 0.52050 0.52209 0.52568 0.53694 Eigenvalues --- 0.53836 0.54924 0.55688 0.57027 0.57843 Eigenvalues --- 0.60630 0.67412 1.28883 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-3.35956066D-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= 8.71655768D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003191 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 3.33857 -0.00000 0.00000 -0.00000 -0.00000 3.33857 R2 3.16845 -0.00000 0.00000 0.00000 0.00000 3.16845 R3 2.54961 0.00000 0.00000 -0.00000 -0.00000 2.54961 R4 2.60348 0.00000 0.00000 0.00000 0.00000 2.60348 R5 1.82366 0.00000 0.00000 -0.00000 -0.00000 1.82366 R6 2.66043 -0.00000 0.00000 -0.00000 -0.00000 2.66043 R7 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R8 2.49036 0.00000 0.00000 -0.00000 -0.00000 2.49036 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48893 0.00000 0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 -0.00000 0.00000 0.00000 0.00000 2.53972 R12 2.71945 0.00000 0.00000 -0.00000 -0.00000 2.71945 R13 2.53348 -0.00000 0.00000 -0.00000 -0.00000 2.53348 R14 2.51833 -0.00000 0.00000 0.00000 0.00000 2.51833 R15 2.19015 -0.00000 0.00000 0.00000 0.00000 2.19015 R16 2.03587 -0.00000 0.00000 -0.00000 -0.00000 2.03587 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92227 0.00000 0.00000 -0.00000 -0.00000 2.92227 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05588 0.00000 0.00000 -0.00000 -0.00000 2.05588 R21 2.93882 -0.00000 0.00000 0.00000 0.00000 2.93882 R22 2.78266 -0.00000 0.00000 0.00000 0.00000 2.78266 R23 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R24 2.62786 0.00000 0.00000 0.00000 0.00000 2.62786 R25 2.61310 0.00000 0.00000 -0.00000 -0.00000 2.61310 R26 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R27 2.63003 -0.00000 0.00000 0.00000 0.00000 2.63003 R28 2.61775 0.00000 0.00000 -0.00000 -0.00000 2.61775 R29 2.05252 -0.00000 0.00000 -0.00000 -0.00000 2.05252 R30 2.58171 0.00000 0.00000 0.00000 0.00000 2.58171 R31 2.60113 0.00000 0.00000 0.00000 0.00000 2.60113 R32 2.04223 -0.00000 0.00000 -0.00000 -0.00000 2.04223 R33 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R34 2.03616 -0.00000 0.00000 -0.00000 -0.00000 2.03616 R35 2.77325 0.00000 0.00000 0.00000 0.00000 2.77325 R36 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R37 2.64207 0.00000 0.00000 0.00000 0.00000 2.64207 R38 2.61230 0.00000 0.00000 -0.00000 -0.00000 2.61230 R39 2.04110 -0.00000 0.00000 -0.00000 -0.00000 2.04110 R40 2.64058 0.00000 0.00000 -0.00000 -0.00000 2.64058 R41 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R42 2.64229 0.00000 0.00000 0.00000 0.00000 2.64229 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61004 0.00000 0.00000 -0.00000 -0.00000 2.61004 R45 2.04086 0.00000 0.00000 0.00000 0.00000 2.04086 R46 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 A1 1.55281 -0.00000 0.00000 0.00000 0.00000 1.55281 A2 1.90712 0.00000 0.00000 0.00000 0.00000 1.90712 A3 1.78887 -0.00000 0.00000 -0.00000 -0.00000 1.78887 A4 1.78510 -0.00000 0.00000 -0.00000 -0.00000 1.78510 A5 1.91589 -0.00000 0.00000 -0.00000 -0.00000 1.91589 A6 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A7 2.25339 0.00000 0.00000 -0.00000 -0.00000 2.25339 A8 1.95723 -0.00000 0.00000 0.00000 0.00000 1.95723 A9 2.01034 0.00000 0.00000 0.00000 0.00000 2.01034 A10 2.15090 -0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 -0.00000 0.00000 -0.00000 -0.00000 2.12192 A12 1.92446 0.00000 0.00000 0.00000 0.00000 1.92446 A13 2.21970 -0.00000 0.00000 -0.00000 -0.00000 2.21970 A14 2.13902 0.00000 0.00000 0.00000 0.00000 2.13902 A15 1.92989 0.00000 0.00000 -0.00000 -0.00000 1.92989 A16 1.87877 -0.00000 0.00000 0.00000 0.00000 1.87877 A17 1.91740 0.00000 0.00000 -0.00000 -0.00000 1.91740 A18 1.92798 -0.00000 0.00000 0.00000 0.00000 1.92798 A19 1.88826 0.00000 0.00000 -0.00000 -0.00000 1.88826 A20 1.92181 -0.00000 0.00000 0.00000 0.00000 1.92181 A21 1.83125 0.00000 0.00000 0.00000 0.00000 1.83125 A22 1.95281 -0.00000 0.00000 -0.00000 -0.00000 1.95281 A23 1.95658 0.00000 0.00000 0.00000 0.00000 1.95658 A24 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A25 1.94803 0.00000 0.00000 0.00000 0.00000 1.94803 A26 1.85764 -0.00000 0.00000 -0.00000 -0.00000 1.85764 A27 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A28 2.12566 0.00000 0.00000 0.00000 0.00000 2.12566 A29 2.06198 -0.00000 0.00000 0.00000 0.00000 2.06198 A30 2.06487 0.00000 0.00000 -0.00000 -0.00000 2.06487 A31 2.13967 0.00000 0.00000 0.00000 0.00000 2.13967 A32 2.07712 -0.00000 0.00000 -0.00000 -0.00000 2.07712 A33 2.06157 -0.00000 0.00000 -0.00000 -0.00000 2.06157 A34 2.08879 -0.00000 0.00000 -0.00000 -0.00000 2.08879 A35 2.13195 0.00000 0.00000 0.00000 0.00000 2.13195 A36 2.08780 0.00000 0.00000 0.00000 0.00000 2.08780 A37 2.05453 -0.00000 0.00000 -0.00000 -0.00000 2.05453 A38 2.14004 -0.00000 0.00000 -0.00000 -0.00000 2.14004 A39 2.05210 -0.00000 0.00000 -0.00000 -0.00000 2.05210 A40 2.03362 -0.00000 0.00000 -0.00000 -0.00000 2.03362 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.16342 0.00000 0.00000 0.00000 0.00000 2.16342 A43 2.22609 0.00000 0.00000 0.00000 0.00000 2.22609 A44 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 A45 2.01429 -0.00000 0.00000 0.00000 0.00000 2.01429 A46 1.96825 0.00000 0.00000 -0.00000 -0.00000 1.96825 A47 2.19335 0.00000 0.00000 0.00000 0.00000 2.19335 A48 2.12024 -0.00000 0.00000 0.00000 0.00000 2.12024 A49 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A50 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10017 A51 2.22961 0.00000 0.00000 0.00000 0.00000 2.22961 A52 1.99306 -0.00000 0.00000 -0.00000 -0.00000 1.99306 A53 2.10157 -0.00000 0.00000 -0.00000 -0.00000 2.10157 A54 2.18851 0.00000 0.00000 0.00000 0.00000 2.18851 A55 2.12087 0.00000 0.00000 0.00000 0.00000 2.12087 A56 2.07865 -0.00000 0.00000 -0.00000 -0.00000 2.07865 A57 2.08366 -0.00000 0.00000 -0.00000 -0.00000 2.08366 A58 2.10324 0.00000 0.00000 0.00000 0.00000 2.10324 A59 2.10828 0.00000 0.00000 0.00000 0.00000 2.10828 A60 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07165 A61 2.08848 0.00000 0.00000 0.00000 0.00000 2.08848 A62 2.09983 -0.00000 0.00000 -0.00000 -0.00000 2.09983 A63 2.09488 0.00000 0.00000 0.00000 0.00000 2.09488 A64 2.09907 -0.00000 0.00000 -0.00000 -0.00000 2.09907 A65 2.09150 0.00000 0.00000 0.00000 0.00000 2.09150 A66 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A67 2.08761 0.00000 0.00000 0.00000 0.00000 2.08761 A68 2.09416 0.00000 0.00000 -0.00000 -0.00000 2.09416 A69 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A70 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A71 2.07958 0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A73 3.14200 0.00000 0.00000 -0.00000 -0.00000 3.14200 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00594 0.00000 0.00000 0.00000 0.00000 -0.00594 D2 3.08046 0.00000 0.00000 0.00000 0.00000 3.08046 D3 0.00231 -0.00000 0.00000 0.00000 0.00000 0.00231 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13792 D5 -2.84931 -0.00000 0.00000 0.00000 0.00000 -2.84931 D6 -0.76889 0.00000 0.00000 0.00000 0.00000 -0.76889 D7 1.31659 -0.00000 0.00000 -0.00000 -0.00000 1.31659 D8 0.00314 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0.00000 -0.00000 -0.00000 0.00804 D27 -3.08098 -0.00000 0.00000 -0.00000 -0.00000 -3.08098 D28 -0.00635 0.00000 0.00000 0.00000 0.00000 -0.00634 D29 -3.13879 0.00000 0.00000 0.00000 0.00000 -3.13879 D30 1.21141 0.00000 0.00000 0.00000 0.00000 1.21141 D31 -0.89141 0.00000 0.00000 0.00000 0.00000 -0.89141 D32 -2.94889 0.00000 0.00000 0.00000 0.00000 -2.94889 D33 -2.99383 -0.00000 0.00000 0.00000 0.00000 -2.99383 D34 1.18653 0.00000 0.00000 0.00000 0.00000 1.18653 D35 -0.87095 0.00000 0.00000 0.00000 0.00000 -0.87095 D36 -0.88908 -0.00000 0.00000 0.00000 0.00000 -0.88908 D37 -2.99190 0.00000 0.00000 0.00000 0.00000 -2.99190 D38 1.23380 0.00000 0.00000 0.00000 0.00000 1.23380 D39 -0.06905 -0.00000 0.00000 0.00000 0.00000 -0.06905 D40 -3.12420 -0.00000 0.00000 0.00000 0.00000 -3.12420 D41 1.95869 -0.00000 0.00000 0.00000 0.00000 1.95869 D42 -1.09646 -0.00000 0.00000 0.00000 0.00000 -1.09646 D43 -2.21183 0.00000 0.00000 0.00000 0.00000 -2.21183 D44 1.01621 -0.00000 0.00000 0.00000 0.00000 1.01622 D45 0.10711 -0.00000 0.00000 -0.00000 -0.00000 0.10710 D46 -3.02570 -0.00000 0.00000 -0.00000 -0.00000 -3.02571 D47 -1.94156 -0.00000 0.00000 -0.00001 -0.00001 -1.94156 D48 1.20882 -0.00000 0.00000 -0.00000 -0.00000 1.20882 D49 2.24751 -0.00000 0.00000 -0.00001 -0.00001 2.24751 D50 -0.88530 -0.00000 0.00000 -0.00000 -0.00000 -0.88530 D51 -3.08673 -0.00000 0.00000 -0.00000 -0.00000 -3.08673 D52 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D53 -0.02846 -0.00000 0.00000 0.00000 0.00000 -0.02846 D54 3.05321 0.00000 0.00000 -0.00000 -0.00000 3.05321 D55 0.03888 0.00000 0.00000 0.00000 0.00000 0.03888 D56 3.13427 0.00000 0.00000 0.00000 0.00000 3.13427 D57 -3.01772 -0.00000 0.00000 0.00000 0.00000 -3.01772 D58 0.07767 0.00000 0.00000 0.00000 0.00000 0.07767 D59 3.13592 0.00000 0.00000 0.00000 0.00000 3.13592 D60 -0.05089 -0.00000 0.00000 -0.00000 -0.00000 -0.05089 D61 0.05206 -0.00000 0.00000 0.00000 0.00000 0.05206 D62 -3.13475 -0.00000 0.00000 -0.00000 -0.00000 -3.13475 D63 -3.10158 -0.00000 0.00000 -0.00000 -0.00000 -3.10158 D64 0.08206 0.00000 0.00000 0.00000 0.00000 0.08206 D65 0.08592 0.00000 0.00000 0.00000 0.00000 0.08592 D66 -3.01363 0.00000 0.00000 0.00000 0.00000 -3.01363 D67 -0.03782 -0.00000 0.00000 -0.00000 -0.00000 -0.03782 D68 3.05958 -0.00000 0.00000 -0.00000 -0.00000 3.05958 D69 3.05048 0.00000 0.00000 -0.00000 -0.00000 3.05048 D70 -0.04363 -0.00000 0.00000 -0.00000 -0.00000 -0.04363 D71 0.08517 -0.00000 0.00000 0.00000 0.00000 0.08518 D72 -3.11610 0.00000 0.00000 0.00000 0.00000 -3.11610 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01683 -0.00000 0.00000 0.00000 0.00000 0.01683 D75 0.00174 0.00000 0.00000 -0.00000 -0.00000 0.00174 D76 3.13365 -0.00000 0.00000 0.00000 0.00000 3.13365 D77 -3.13332 0.00000 0.00000 -0.00001 -0.00001 -3.13333 D78 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D79 -3.08870 -0.00000 0.00000 -0.00005 -0.00005 -3.08875 D80 0.05394 -0.00000 0.00000 -0.00005 -0.00005 0.05390 D81 0.06313 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0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D106 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 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=-4.797664D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232997 5.345029 7.761934 2 9 0 -0.190512 7.364947 1.404126 3 9 0 2.984918 10.101591 4.850506 4 8 0 2.750461 5.900375 5.089310 5 1 0 1.807522 5.708601 5.015879 6 7 0 4.881588 6.221712 1.538577 7 7 0 4.823720 8.230833 2.567273 8 7 0 4.701907 7.230230 3.467401 9 7 0 1.897492 7.717778 8.766772 10 7 0 -0.126129 9.166922 15.928867 11 6 0 4.932421 7.573724 1.431008 12 6 0 4.726902 6.044484 2.835252 13 6 0 4.432870 7.515269 4.852066 14 6 0 2.936215 7.293472 5.171724 15 6 0 2.054724 8.057729 4.143426 16 6 0 1.276309 7.346428 3.231461 17 6 0 0.556276 8.057438 2.289052 18 6 0 0.540319 9.448880 2.264300 19 6 0 1.343753 10.158559 3.141667 20 6 0 2.091768 9.443498 4.033643 21 6 0 2.580971 7.822246 6.499324 22 6 0 2.227456 7.106035 7.620356 23 6 0 1.797236 5.503446 9.373220 24 6 0 1.660103 6.849269 9.749259 25 6 0 1.279790 7.324116 11.084756 26 6 0 1.086434 6.437879 12.147340 27 6 0 0.724762 6.907747 13.396084 28 6 0 0.552445 8.280027 13.595319 29 6 0 0.745438 9.175295 12.538754 30 6 0 1.106542 8.695446 11.294972 31 6 0 0.178039 8.769365 14.883565 32 1 0 5.059800 8.087038 0.492427 33 1 0 4.632995 5.108154 3.356885 34 1 0 1.257850 6.267783 3.199762 35 1 0 -0.142558 9.934016 1.572896 36 1 0 2.587622 8.896363 6.618275 37 1 0 1.651096 4.629205 9.985859 38 1 0 1.220029 5.374654 12.011954 39 1 0 0.576701 6.220010 14.215262 40 1 0 0.611377 10.235038 12.697899 41 1 0 1.257381 9.376962 10.471297 42 1 0 4.710498 8.546198 5.035050 43 1 0 5.017473 6.852212 5.486241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097547 0.000000 3 F 5.627315 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802504 4.447514 4.551040 0.965040 0.000000 6 N 6.820101 5.201083 5.442398 4.153633 4.669561 7 N 6.482608 5.219692 3.477654 4.011247 4.631930 8 N 5.300237 5.311404 3.620186 2.864829 3.618094 9 N 2.598499 7.661122 4.711920 4.189777 4.256064 10 N 9.320469 14.636234 11.544795 11.680800 11.610008 11 C 7.234265 5.127255 4.677162 4.576485 5.108324 12 C 5.566057 5.288923 4.853439 3.001310 3.659335 13 C 4.244610 5.769449 2.964056 2.344071 3.191134 14 C 3.316644 4.896562 2.826851 1.407840 1.951935 15 C 4.525938 3.608988 2.354272 2.456200 2.518072 16 C 5.044406 2.343300 3.623751 2.777732 2.479680 17 C 6.334113 1.349196 4.078959 4.160386 3.810281 18 C 7.066168 2.369977 3.618087 5.045522 4.813178 19 C 6.731098 3.630053 2.369978 4.889199 4.850761 20 C 5.542341 4.055062 1.377704 3.755267 3.872343 21 C 2.802119 5.818185 2.842038 2.389656 2.695613 22 C 1.766696 6.674962 4.149599 2.851902 2.985376 23 C 1.676672 8.421567 6.558084 4.406595 4.362180 24 C 2.557422 8.563407 6.027479 4.878976 4.871113 25 C 3.983282 9.791733 7.034749 6.335241 6.302353 26 C 4.662695 10.858485 8.382769 7.271430 7.204829 27 C 6.038254 12.035523 9.398715 8.609341 8.534527 28 C 6.742911 12.248042 9.257795 9.101989 9.044016 29 C 6.300935 11.319598 8.061169 8.380898 8.351026 30 C 4.997655 10.063866 6.858329 7.001795 6.988535 31 C 8.164959 13.557415 10.503126 10.525013 10.459193 32 H 8.267718 5.377582 5.230336 5.589801 6.057714 33 H 5.022007 5.672089 5.466395 2.678217 3.331080 34 H 4.755607 2.554570 4.517278 2.435830 1.978157 35 H 8.062645 2.575053 4.533422 6.083172 5.788875 36 H 3.747757 6.103328 2.176103 3.367521 3.652130 37 H 2.407666 9.193581 7.622200 5.176936 5.088247 38 H 4.369171 10.884710 8.760428 7.109263 7.028637 39 H 6.719699 12.885057 10.419445 9.386714 9.295435 40 H 7.134816 11.680315 8.199578 9.014190 8.996267 41 H 4.954691 9.399904 5.924759 6.578885 6.597053 42 H 4.880716 6.212798 2.330436 3.293185 4.059507 43 H 3.899190 6.636991 3.885086 2.490560 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961774 6.874577 6.015461 0.000000 10 N 15.518761 14.279686 13.503660 7.582260 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781474 14.308888 13 C 3.585227 2.425917 1.439071 4.668412 12.091647 14 C 4.258275 3.350296 2.454870 3.766078 11.340365 15 C 4.259971 3.190856 2.854705 4.638493 12.036738 16 C 4.138706 3.715837 3.435680 5.582422 12.903687 17 C 4.758301 4.280018 4.388512 6.623827 13.701867 18 C 5.457830 4.463514 4.867102 6.864457 13.683715 19 C 5.530365 4.019481 4.467484 6.156772 12.909546 20 C 4.938457 3.329318 3.468719 5.041663 12.103385 21 C 5.697680 4.545095 3.747187 2.370522 9.902163 22 C 6.694362 5.791322 4.835843 1.340661 8.877948 23 C 8.450490 7.932160 6.804234 2.298064 7.752218 24 C 8.842347 7.968570 6.989953 1.332645 6.837375 25 C 10.262445 9.269794 8.351275 2.430962 5.370098 26 C 11.269241 10.438375 9.436144 3.704619 4.818498 27 C 12.583733 11.653976 10.700488 4.843757 3.498982 28 C 12.974713 11.826411 10.995219 5.043822 2.586985 29 C 12.117562 10.814565 10.085950 4.204693 3.500366 30 C 10.749772 9.497684 8.737527 2.823692 4.818168 31 C 14.377156 13.174347 12.375909 6.440304 1.158976 32 H 2.146073 2.093179 3.116517 8.865739 16.320039 33 H 2.146638 3.226606 2.126069 6.599999 14.041994 34 H 3.986620 4.119349 3.586010 5.788197 13.128233 35 H 6.246953 5.343551 5.862461 7.799061 14.376459 36 H 6.182182 4.674792 4.144178 2.545855 9.701792 37 H 9.183068 8.835874 7.652652 3.329590 7.685620 38 H 11.127271 10.504587 9.411484 4.059605 5.615660 39 H 13.387696 12.560104 11.556574 5.802917 3.480617 40 H 12.604442 11.153038 10.533917 4.841948 3.481945 41 H 10.143174 8.746770 8.094924 2.463340 5.634117 42 H 4.202122 2.490421 2.046795 4.746054 11.935389 43 H 4.000006 3.233961 2.078026 4.609269 11.868570 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249275 3.197754 1.546399 0.000000 15 C 3.984044 3.592354 2.540081 1.555157 0.000000 16 C 4.081722 3.709264 3.552288 2.553961 1.394116 17 C 4.485628 4.663094 4.678778 3.815436 2.384124 18 C 4.847798 5.426175 5.058393 4.340417 2.785649 19 C 4.741968 5.335279 4.410792 3.855618 2.433616 20 C 4.282414 4.464680 3.141439 2.575060 1.390604 21 C 5.592755 4.603355 2.497443 1.472522 2.425416 22 C 6.770790 5.501940 3.562970 2.556026 3.608962 23 C 8.786022 7.184754 5.606678 4.706807 5.825926 24 C 8.968066 7.606341 5.666947 4.772798 5.748171 25 C 10.324672 9.031852 6.987479 6.140735 7.022875 26 C 11.442095 10.006136 8.098174 7.267252 8.223390 27 C 12.700826 11.326673 9.333777 8.525222 9.418224 28 C 12.948108 11.755968 9.596198 8.809801 9.573116 29 C 11.978226 10.945866 8.685506 7.912894 8.569990 30 C 10.639239 9.576088 7.346313 6.542736 7.242261 31 C 14.317996 13.163547 10.968469 10.203217 10.926068 32 H 1.077335 3.125969 4.441443 5.199537 4.728756 33 H 3.142880 1.075933 2.840743 3.308824 3.995762 34 H 4.282108 3.495290 3.790394 2.785244 2.174722 35 H 5.598796 6.358746 6.126812 5.422442 3.867315 36 H 5.844245 5.198172 2.903765 2.187073 2.666865 37 H 9.624072 7.911686 6.513329 5.650287 6.786141 38 H 11.426907 9.846760 8.134407 7.308618 8.355199 39 H 13.573577 12.114438 10.208681 9.407720 10.344257 40 H 12.357057 11.479115 9.141009 8.408388 8.944437 41 H 9.923932 9.025086 6.717543 5.936741 6.512917 42 H 3.739529 3.331358 1.083224 2.176254 2.843718 43 H 4.119797 2.786502 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550701 4.677723 4.974498 4.273514 2.991214 22 C 4.497207 5.667523 6.084628 5.491584 4.283300 23 C 6.433441 7.632057 8.226971 7.791533 6.642428 24 C 6.547989 7.637591 8.002282 7.396739 6.291632 25 C 7.853327 8.855825 9.102850 8.433908 7.407380 26 C 8.964063 10.004493 10.345959 9.747401 8.710714 27 C 10.189024 11.167647 11.419632 10.775157 9.795614 28 C 10.430970 11.308458 11.391152 10.650534 9.754426 29 C 9.500120 10.312215 10.280143 9.467314 8.615188 30 C 8.177339 9.045244 9.079720 8.286939 7.365946 31 C 11.789931 12.620288 12.642739 11.881116 11.038008 32 H 4.729230 4.848760 5.041811 5.011854 4.815538 33 H 4.036452 5.143751 6.065116 6.030922 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948715 4.855135 4.842915 3.902198 2.688039 37 H 7.290107 8.496602 9.169818 8.804043 7.668147 38 H 8.999340 10.108052 10.586694 10.078842 8.998271 39 H 11.063551 12.066940 12.379516 11.778160 10.786643 40 H 9.919660 10.634335 10.463417 9.584561 8.825386 41 H 7.519219 8.317561 8.238578 7.371691 6.491843 42 H 4.060300 5.003694 5.087464 4.185640 2.943759 43 H 4.395974 5.619329 6.096597 5.470390 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404084 0.000000 25 C 4.792430 3.598290 2.551851 1.467539 0.000000 26 C 6.004182 4.716137 3.012333 2.499826 1.397100 27 C 7.200495 5.971301 4.393825 3.765318 2.413226 28 C 7.394432 6.315386 5.204328 4.250430 2.783114 29 C 6.455590 5.537947 4.960783 3.745437 2.413816 30 C 5.092609 4.157581 3.789334 2.470634 1.398124 31 C 8.773062 7.727935 6.606960 5.678414 4.211122 32 H 6.503654 7.732523 9.807536 9.938760 11.272442 33 H 4.631632 5.287281 6.662888 7.261681 8.710595 34 H 3.879963 4.602658 6.243936 6.587552 7.955466 35 H 6.012227 7.084223 9.178116 8.922901 9.965446 36 H 1.080704 2.083065 4.441432 3.854082 4.912416 37 H 4.818310 3.473108 1.077488 2.232654 2.933938 38 H 6.183200 4.826875 2.704195 2.736411 2.159554 39 H 8.131418 6.855860 5.044655 4.638417 3.393148 40 H 6.937089 6.179305 5.903196 4.610612 3.394477 41 H 4.466050 3.771739 4.062185 2.659465 2.142663 42 H 2.683857 3.863079 6.046913 5.865854 7.061316 43 H 2.811377 3.521799 5.224721 5.426349 6.748061 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785012 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423541 13.663369 13.857823 12.841808 11.519262 33 H 9.571749 10.922378 11.468967 10.768540 9.397753 34 H 8.950837 10.230285 10.611990 9.794538 8.452743 35 H 11.205011 12.235126 12.155548 11.027884 9.879932 36 H 6.234442 7.305035 7.293898 6.206732 4.909731 37 H 2.874396 4.204699 5.250118 5.291922 4.306349 38 H 1.080104 2.124024 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139423 1.079656 42 H 8.256120 9.406248 9.520423 8.510173 7.224777 43 H 7.745643 8.999782 9.366551 8.566501 7.241150 31 32 33 34 35 31 C 0.000000 32 H 15.211904 0.000000 33 H 12.888578 4.154640 0.000000 34 H 11.997298 5.009409 3.572258 0.000000 35 H 13.365369 5.625235 7.019790 4.248423 0.000000 36 H 8.610298 6.655275 5.400995 4.512644 5.829790 37 H 6.580148 10.663073 7.284532 6.992188 10.106243 38 H 4.566831 12.441880 9.307502 8.857417 11.472504 39 H 2.665477 14.556792 11.644488 11.036643 13.196234 40 H 2.667042 13.167229 11.389157 10.313663 11.154583 41 H 4.582822 10.756401 8.957251 7.908364 9.025058 42 H 10.843719 4.579112 3.826537 4.525510 6.120842 43 H 10.742686 5.144391 2.779158 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585174 2.201495 0.000000 39 H 8.301860 4.644658 2.446030 0.000000 40 H 6.531418 6.313600 4.946141 4.292323 0.000000 41 H 4.104424 4.788722 4.288762 4.944385 2.472119 42 H 2.671296 7.015218 8.421357 10.333234 8.852922 43 H 3.371087 6.043246 7.693419 9.814069 9.103033 41 42 43 41 H 0.000000 42 H 6.493610 0.000000 43 H 6.735239 1.779717 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): 0.3356619 0.0584123 0.0556087 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 2821.9893040050 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 = 2821.9541138802 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= 0.000048 -0.000026 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2874. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 3286 3172. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2874. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1984 720. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.47D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001219 -0.000000241 -0.000000581 2 9 -0.000001732 0.000002892 0.000000619 3 9 0.000001012 -0.000000036 0.000000374 4 8 -0.000001600 0.000000045 -0.000000585 5 1 -0.000001766 0.000000715 -0.000000356 6 7 -0.000002417 -0.000000416 -0.000001145 7 7 -0.000000846 -0.000000654 -0.000000617 8 7 -0.000001226 -0.000000828 -0.000000853 9 7 0.000000630 -0.000000283 0.000000083 10 7 0.000003645 -0.000000760 0.000001055 11 6 -0.000001603 -0.000000396 -0.000000828 12 6 -0.000002201 -0.000000633 -0.000001067 13 6 -0.000000663 -0.000000966 -0.000000638 14 6 -0.000000713 -0.000000062 -0.000000254 15 6 -0.000000480 0.000000773 0.000000147 16 6 -0.000001245 0.000001499 0.000000158 17 6 -0.000001044 0.000002221 0.000000584 18 6 -0.000000129 0.000002188 0.000000954 19 6 0.000000580 0.000001389 0.000000899 20 6 0.000000377 0.000000824 0.000000457 21 6 0.000000042 -0.000000210 -0.000000122 22 6 -0.000000082 -0.000000205 -0.000000127 23 6 -0.000000634 -0.000000370 -0.000000418 24 6 0.000000300 -0.000000396 0.000000010 25 6 0.000001055 -0.000000454 0.000000193 26 6 0.000000778 -0.000000605 0.000000005 27 6 0.000001452 -0.000000656 0.000000259 28 6 0.000002398 -0.000000638 0.000000610 29 6 0.000002638 -0.000000477 0.000000816 30 6 0.000001993 -0.000000430 0.000000572 31 6 0.000003049 -0.000000689 0.000000890 32 1 -0.000001533 -0.000000279 -0.000000725 33 1 -0.000002644 -0.000000717 -0.000001326 34 1 -0.000001935 0.000001508 -0.000000058 35 1 -0.000000038 0.000002819 0.000001244 36 1 0.000000762 -0.000000186 0.000000208 37 1 -0.000001022 -0.000000439 -0.000000572 38 1 0.000000061 -0.000000666 -0.000000286 39 1 0.000001236 -0.000000790 0.000000126 40 1 0.000003384 -0.000000437 0.000001108 41 1 0.000002179 -0.000000295 0.000000700 42 1 0.000000080 -0.000001170 -0.000000502 43 1 -0.000000880 -0.000001488 -0.000001010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003645 RMS 0.000001160 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 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 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 55 DE= -2.09D-11 DEPred=-4.80D-12 R= 4.36D+00 Trust test= 4.36D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00088 0.00348 0.00510 0.00611 0.00986 Eigenvalues --- 0.01170 0.01352 0.01511 0.01619 0.01839 Eigenvalues --- 0.01866 0.01878 0.01956 0.02077 0.02118 Eigenvalues --- 0.02123 0.02153 0.02183 0.02188 0.02223 Eigenvalues --- 0.02226 0.02234 0.02253 0.02256 0.02264 Eigenvalues --- 0.02316 0.02364 0.02478 0.02498 0.02504 Eigenvalues --- 0.02685 0.02825 0.03726 0.04683 0.05423 Eigenvalues --- 0.05554 0.06425 0.06508 0.07149 0.07377 Eigenvalues --- 0.07968 0.08360 0.09133 0.11943 0.12694 Eigenvalues --- 0.14319 0.15744 0.15891 0.15961 0.15977 Eigenvalues --- 0.16004 0.16007 0.16015 0.16062 0.16088 Eigenvalues --- 0.16137 0.16639 0.19873 0.21719 0.22087 Eigenvalues --- 0.22711 0.23016 0.23059 0.23679 0.23803 Eigenvalues --- 0.23907 0.24315 0.24740 0.24901 0.25033 Eigenvalues --- 0.25132 0.25687 0.25862 0.25943 0.26869 Eigenvalues --- 0.28484 0.29299 0.33030 0.34017 0.34726 Eigenvalues --- 0.34916 0.35396 0.35533 0.35789 0.35844 Eigenvalues --- 0.35877 0.35932 0.35953 0.36149 0.36284 Eigenvalues --- 0.36415 0.36460 0.36806 0.38292 0.40767 Eigenvalues --- 0.41271 0.41481 0.41947 0.42312 0.42969 Eigenvalues --- 0.43985 0.45442 0.45674 0.46243 0.46735 Eigenvalues --- 0.47048 0.47121 0.47564 0.48106 0.49998 Eigenvalues --- 0.50208 0.51973 0.52218 0.52566 0.53677 Eigenvalues --- 0.53850 0.54910 0.55680 0.57032 0.57843 Eigenvalues --- 0.60636 0.67347 1.28884 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-4.90058502D-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= 8.82063731D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003260 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 3.33857 -0.00000 0.00000 0.00000 0.00000 3.33857 R2 3.16845 -0.00000 0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 -0.00000 0.00000 0.00000 0.00000 2.54961 R4 2.60348 -0.00000 0.00000 0.00000 0.00000 2.60348 R5 1.82366 -0.00000 0.00000 0.00000 0.00000 1.82366 R6 2.66043 0.00000 0.00000 0.00000 0.00000 2.66043 R7 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R8 2.49036 0.00000 0.00000 0.00000 0.00000 2.49036 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48893 -0.00000 0.00000 0.00000 0.00000 2.48893 R11 2.53972 -0.00000 0.00000 -0.00000 -0.00000 2.53972 R12 2.71945 0.00000 0.00000 0.00000 0.00000 2.71945 R13 2.53348 0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.51833 0.00000 0.00000 -0.00000 -0.00000 2.51833 R15 2.19015 -0.00000 0.00000 -0.00000 -0.00000 2.19015 R16 2.03587 0.00000 0.00000 0.00000 0.00000 2.03587 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92227 -0.00000 0.00000 0.00000 0.00000 2.92227 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05588 0.00000 0.00000 0.00000 0.00000 2.05588 R21 2.93882 0.00000 0.00000 0.00000 0.00000 2.93882 R22 2.78266 -0.00000 0.00000 -0.00000 -0.00000 2.78266 R23 2.63450 0.00000 0.00000 -0.00000 -0.00000 2.63450 R24 2.62786 -0.00000 0.00000 -0.00000 -0.00000 2.62786 R25 2.61310 0.00000 0.00000 0.00000 0.00000 2.61310 R26 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R27 2.63003 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R28 2.61775 -0.00000 0.00000 -0.00000 -0.00000 2.61775 R29 2.05252 0.00000 0.00000 0.00000 0.00000 2.05252 R30 2.58171 -0.00000 0.00000 -0.00000 -0.00000 2.58171 R31 2.60113 0.00000 0.00000 -0.00000 -0.00000 2.60113 R32 2.04223 0.00000 0.00000 0.00000 0.00000 2.04223 R33 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R34 2.03616 0.00000 0.00000 0.00000 0.00000 2.03616 R35 2.77325 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1.85764 A27 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A28 2.12566 -0.00000 0.00000 -0.00000 -0.00000 2.12566 A29 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 A30 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 A31 2.13967 -0.00000 0.00000 -0.00000 -0.00000 2.13967 A32 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A33 2.06157 0.00000 0.00000 0.00000 0.00000 2.06157 A34 2.08879 -0.00000 0.00000 0.00000 0.00000 2.08879 A35 2.13195 -0.00000 0.00000 -0.00000 -0.00000 2.13195 A36 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A37 2.05453 -0.00000 0.00000 0.00000 0.00000 2.05453 A38 2.14004 0.00000 0.00000 0.00000 0.00000 2.14004 A39 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 A40 2.03362 -0.00000 0.00000 0.00000 0.00000 2.03362 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.16342 -0.00000 0.00000 -0.00000 -0.00000 2.16342 A43 2.22609 -0.00000 0.00000 -0.00000 -0.00000 2.22609 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01429 0.00000 0.00000 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2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A65 2.09150 -0.00000 0.00000 -0.00000 -0.00000 2.09150 A66 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A67 2.08761 -0.00000 0.00000 -0.00000 -0.00000 2.08761 A68 2.09416 -0.00000 0.00000 0.00000 0.00000 2.09416 A69 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A70 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A71 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A72 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A73 3.14200 0.00000 0.00000 0.00000 0.00000 3.14200 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00594 -0.00000 0.00000 -0.00000 -0.00000 -0.00594 D2 3.08046 -0.00000 0.00000 -0.00000 -0.00000 3.08046 D3 0.00231 0.00000 0.00000 -0.00000 -0.00000 0.00231 D4 3.13792 0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.84931 -0.00000 0.00000 -0.00000 -0.00000 -2.84931 D6 -0.76889 -0.00000 0.00000 -0.00000 -0.00000 -0.76889 D7 1.31659 0.00000 0.00000 0.00000 0.00000 1.31659 D8 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D9 3.13666 0.00000 0.00000 -0.00000 -0.00000 3.13666 D10 -0.01124 -0.00000 0.00000 -0.00000 -0.00000 -0.01124 D11 3.13337 -0.00000 0.00000 -0.00000 -0.00000 3.13337 D12 -0.01275 -0.00000 0.00000 -0.00000 -0.00000 -0.01275 D13 -3.04142 -0.00000 0.00000 -0.00000 -0.00000 -3.04142 D14 0.00595 0.00000 0.00000 -0.00000 -0.00000 0.00595 D15 -3.12773 0.00000 0.00000 0.00000 0.00000 -3.12773 D16 0.01588 0.00000 0.00000 0.00000 0.00000 0.01589 D17 -3.12856 0.00000 0.00000 0.00000 0.00000 -3.12856 D18 3.03232 0.00000 0.00000 0.00000 0.00000 3.03233 D19 -0.11212 0.00000 0.00000 0.00000 0.00000 -0.11212 D20 1.76021 0.00000 0.00000 0.00000 0.00000 1.76021 D21 -0.34729 0.00000 0.00000 0.00000 0.00000 -0.34728 D22 -2.43999 0.00000 0.00000 0.00000 0.00000 -2.43999 D23 -1.24429 0.00000 0.00000 0.00000 0.00000 -1.24429 D24 2.93140 0.00000 0.00000 0.00000 0.00000 2.93140 D25 0.83869 0.00000 0.00000 0.00000 0.00000 0.83870 D26 0.00804 0.00000 0.00000 0.00000 0.00000 0.00804 D27 -3.08098 0.00000 0.00000 0.00000 0.00000 -3.08098 D28 -0.00634 -0.00000 0.00000 -0.00000 -0.00000 -0.00635 D29 -3.13879 -0.00000 0.00000 -0.00000 -0.00000 -3.13879 D30 1.21141 0.00000 0.00000 -0.00000 -0.00000 1.21141 D31 -0.89141 -0.00000 0.00000 -0.00000 -0.00000 -0.89141 D32 -2.94889 -0.00000 0.00000 -0.00000 -0.00000 -2.94889 D33 -2.99383 0.00000 0.00000 -0.00000 -0.00000 -2.99383 D34 1.18653 -0.00000 0.00000 -0.00000 -0.00000 1.18653 D35 -0.87095 -0.00000 0.00000 -0.00000 -0.00000 -0.87095 D36 -0.88908 0.00000 0.00000 -0.00000 -0.00000 -0.88908 D37 -2.99190 -0.00000 0.00000 -0.00000 -0.00000 -2.99190 D38 1.23380 -0.00000 0.00000 -0.00000 -0.00000 1.23380 D39 -0.06905 0.00000 0.00000 -0.00000 -0.00000 -0.06905 D40 -3.12420 0.00000 0.00000 -0.00000 -0.00000 -3.12420 D41 1.95869 0.00000 0.00000 -0.00000 -0.00000 1.95869 D42 -1.09646 0.00000 0.00000 -0.00000 -0.00000 -1.09646 D43 -2.21183 -0.00000 0.00000 -0.00000 -0.00000 -2.21183 D44 1.01622 -0.00000 0.00000 -0.00000 -0.00000 1.01621 D45 0.10710 0.00000 0.00000 0.00000 0.00000 0.10711 D46 -3.02571 -0.00000 0.00000 0.00000 0.00000 -3.02570 D47 -1.94156 0.00000 0.00000 0.00001 0.00001 -1.94156 D48 1.20882 0.00000 0.00000 0.00000 0.00000 1.20882 D49 2.24751 0.00000 0.00000 0.00001 0.00001 2.24751 D50 -0.88530 0.00000 0.00000 0.00000 0.00000 -0.88530 D51 -3.08673 0.00000 0.00000 0.00000 0.00000 -3.08673 D52 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D53 -0.02846 -0.00000 0.00000 -0.00000 -0.00000 -0.02846 D54 3.05321 0.00000 0.00000 0.00000 0.00000 3.05321 D55 0.03888 -0.00000 0.00000 -0.00000 -0.00000 0.03888 D56 3.13427 0.00000 0.00000 -0.00000 -0.00000 3.13427 D57 -3.01772 -0.00000 0.00000 -0.00000 -0.00000 -3.01772 D58 0.07767 0.00000 0.00000 -0.00000 -0.00000 0.07767 D59 3.13592 -0.00000 0.00000 -0.00000 -0.00000 3.13592 D60 -0.05089 -0.00000 0.00000 0.00000 0.00000 -0.05089 D61 0.05206 -0.00000 0.00000 -0.00000 -0.00000 0.05206 D62 -3.13475 -0.00000 0.00000 0.00000 0.00000 -3.13475 D63 -3.10158 0.00000 0.00000 0.00000 0.00000 -3.10158 D64 0.08206 0.00000 0.00000 -0.00000 -0.00000 0.08206 D65 0.08592 0.00000 0.00000 -0.00000 -0.00000 0.08592 D66 -3.01363 0.00000 0.00000 -0.00000 -0.00000 -3.01363 D67 -0.03782 -0.00000 0.00000 0.00000 0.00000 -0.03782 D68 3.05958 0.00000 0.00000 0.00000 0.00000 3.05958 D69 3.05048 0.00000 0.00000 0.00000 0.00000 3.05048 D70 -0.04363 -0.00000 0.00000 0.00000 0.00000 -0.04363 D71 0.08518 0.00000 0.00000 -0.00000 -0.00000 0.08517 D72 -3.11610 -0.00000 0.00000 -0.00000 -0.00000 -3.11610 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01683 0.00000 0.00000 -0.00000 -0.00000 0.01683 D75 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00174 D76 3.13365 0.00000 0.00000 -0.00000 -0.00000 3.13365 D77 -3.13333 -0.00000 0.00000 0.00001 0.00001 -3.13332 D78 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D79 -3.08875 0.00000 0.00000 0.00005 0.00005 -3.08870 D80 0.05390 0.00000 0.00000 0.00005 0.00005 0.05394 D81 0.06308 0.00000 0.00000 0.00005 0.00005 0.06313 D82 -3.07746 0.00000 0.00000 0.00005 0.00005 -3.07741 D83 -3.13849 -0.00000 0.00000 -0.00000 -0.00000 -3.13849 D84 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D85 0.00205 -0.00000 0.00000 0.00000 0.00000 0.00205 D86 -3.13503 0.00000 0.00000 0.00000 0.00000 -3.13503 D87 3.13865 -0.00000 0.00000 0.00000 0.00000 3.13865 D88 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D89 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D90 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D91 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D94 -0.00379 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D97 3.13939 -0.00000 0.00000 -0.00000 -0.00000 3.13939 D98 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D106 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-5.258192D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232975 5.345030 7.761930 2 9 0 -0.190500 7.364970 1.404108 3 9 0 2.984926 10.101591 4.850510 4 8 0 2.750443 5.900376 5.089307 5 1 0 1.807503 5.708608 5.015873 6 7 0 4.881588 6.221699 1.538584 7 7 0 4.823730 8.230820 2.567281 8 7 0 4.701905 7.230218 3.467407 9 7 0 1.897484 7.717779 8.766771 10 7 0 -0.126111 9.166916 15.928876 11 6 0 4.932432 7.573711 1.431016 12 6 0 4.726894 6.044472 2.835259 13 6 0 4.432863 7.515260 4.852071 14 6 0 2.936205 7.293472 5.171723 15 6 0 2.054724 8.057735 4.143421 16 6 0 1.276309 7.346441 3.231451 17 6 0 0.556286 8.057456 2.289039 18 6 0 0.540339 9.448898 2.264288 19 6 0 1.343772 10.158571 3.141661 20 6 0 2.091777 9.443504 4.033640 21 6 0 2.580961 7.822247 6.499323 22 6 0 2.227443 7.106036 7.620354 23 6 0 1.797220 5.503447 9.373218 24 6 0 1.660095 6.849270 9.749258 25 6 0 1.279788 7.324117 11.084757 26 6 0 1.086490 6.437883 12.147355 27 6 0 0.724823 6.907749 13.396101 28 6 0 0.552452 8.280024 13.595323 29 6 0 0.745387 9.175289 12.538746 30 6 0 1.106487 8.695441 11.294961 31 6 0 0.178053 8.769360 14.883572 32 1 0 5.059821 8.087024 0.492435 33 1 0 4.632976 5.108143 3.356891 34 1 0 1.257844 6.267795 3.199751 35 1 0 -0.142531 9.934039 1.572881 36 1 0 2.587617 8.896363 6.618275 37 1 0 1.651073 4.629206 9.985855 38 1 0 1.220129 5.374662 12.011978 39 1 0 0.576807 6.220015 14.215289 40 1 0 0.611286 10.235028 12.697882 41 1 0 1.257281 9.376954 10.471276 42 1 0 4.710497 8.546187 5.035056 43 1 0 5.017459 6.852200 5.486249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097555 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214524 0.000000 5 H 2.802506 4.447516 4.551040 0.965040 0.000000 6 N 6.820097 5.201080 5.442402 4.153632 4.669561 7 N 6.482605 5.219691 3.477660 4.011248 4.631931 8 N 5.300233 5.311402 3.620189 2.864829 3.618094 9 N 2.598499 7.661133 4.711920 4.189777 4.256066 10 N 9.320467 14.636257 11.544798 11.680800 11.610012 11 C 7.234263 5.127254 4.677168 4.576486 5.108326 12 C 5.566051 5.288920 4.853442 3.001309 3.659334 13 C 4.244606 5.769448 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407841 1.951935 15 C 4.525941 3.608988 2.354272 2.456200 2.518072 16 C 5.044412 2.343300 3.623751 2.777733 2.479682 17 C 6.334119 1.349196 4.078959 4.160386 3.810282 18 C 7.066174 2.369977 3.618088 5.045523 4.813179 19 C 6.731102 3.630053 2.369978 4.889199 4.850761 20 C 5.542343 4.055062 1.377705 3.755267 3.872343 21 C 2.802119 5.818188 2.842038 2.389656 2.695613 22 C 1.766697 6.674969 4.149598 2.851902 2.985377 23 C 1.676672 8.421580 6.558084 4.406595 4.362184 24 C 2.557422 8.563421 6.027479 4.878976 4.871116 25 C 3.983281 9.791750 7.034749 6.335241 6.302356 26 C 4.662694 10.858524 8.382766 7.271430 7.204841 27 C 6.038253 12.035562 9.398713 8.609341 8.534539 28 C 6.742910 12.248063 9.257797 9.101989 9.044020 29 C 6.300935 11.319598 8.061175 8.380897 8.351022 30 C 4.997654 10.063862 6.858334 7.001795 6.988530 31 C 8.164958 13.557437 10.503129 10.525013 10.459197 32 H 8.267716 5.377581 5.230342 5.589802 6.057716 33 H 5.022000 5.672085 5.466396 2.678214 3.331077 34 H 4.755612 2.554570 4.517278 2.435830 1.978159 35 H 8.062652 2.575053 4.533422 6.083172 5.788877 36 H 3.747757 6.103330 2.176102 3.367520 3.652130 37 H 2.407667 9.193595 7.622200 5.176937 5.088251 38 H 4.369170 10.884765 8.760421 7.109262 7.028656 39 H 6.719698 12.885110 10.419441 9.386715 9.295451 40 H 7.134815 11.680300 8.199587 9.014189 8.996259 41 H 4.954690 9.399877 5.924767 6.578884 6.597039 42 H 4.880713 6.212795 2.330436 3.293185 4.059507 43 H 3.899184 6.636991 3.885086 2.490561 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961772 6.874577 6.015459 0.000000 10 N 15.518758 14.279686 13.503656 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781471 14.308882 13 C 3.585227 2.425917 1.439071 4.668408 12.091642 14 C 4.258276 3.350298 2.454870 3.766078 11.340366 15 C 4.259972 3.190857 2.854705 4.638497 12.036746 16 C 4.138705 3.715837 3.435678 5.582429 12.903701 17 C 4.758300 4.280018 4.388510 6.623836 13.701887 18 C 5.457830 4.463515 4.867101 6.864467 13.683736 19 C 5.530367 4.019483 4.467484 6.156779 12.909562 20 C 4.938459 3.329321 3.468720 5.041667 12.103395 21 C 5.697680 4.545096 3.747187 2.370522 9.902164 22 C 6.694361 5.791321 4.835840 1.340661 8.877948 23 C 8.450485 7.932157 6.804229 2.298064 7.752217 24 C 8.842343 7.968568 6.989948 1.332645 6.837374 25 C 10.262441 9.269792 8.351270 2.430962 5.370098 26 C 11.269229 10.438362 9.436128 3.704618 4.818498 27 C 12.583722 11.653965 10.700473 4.843756 3.498982 28 C 12.974709 11.826410 10.995214 5.043823 2.586985 29 C 12.117566 10.814574 10.085956 4.204695 3.500366 30 C 10.749776 9.497694 8.737535 2.823694 4.818168 31 C 14.377153 13.174346 12.375905 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865740 16.320041 33 H 2.146638 3.226606 2.126069 6.599993 14.041985 34 H 3.986618 4.119348 3.586008 5.788204 13.128246 35 H 6.246953 5.343551 5.862460 7.799072 14.376485 36 H 6.182183 4.674795 4.144179 2.545855 9.701794 37 H 9.183063 8.835872 7.652647 3.329589 7.685615 38 H 11.127251 10.504565 9.411457 4.059602 5.615661 39 H 13.387680 12.560087 11.556552 5.802916 3.480617 40 H 12.604452 11.153054 10.533931 4.841950 3.481944 41 H 10.143186 8.746790 8.094942 2.463343 5.634118 42 H 4.202122 2.490420 2.046795 4.746051 11.935384 43 H 4.000006 3.233960 2.078026 4.609262 11.868559 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249276 3.197754 1.546400 0.000000 15 C 3.984046 3.592354 2.540080 1.555157 0.000000 16 C 4.081722 3.709262 3.552287 2.553961 1.394116 17 C 4.485629 4.663092 4.678777 3.815436 2.384124 18 C 4.847799 5.426174 5.058392 4.340417 2.785649 19 C 4.741971 5.335279 4.410791 3.855618 2.433616 20 C 4.282418 4.464681 3.141439 2.575060 1.390604 21 C 5.592756 4.603354 2.497442 1.472522 2.425418 22 C 6.770790 5.501937 3.562967 2.556026 3.608965 23 C 8.786019 7.184748 5.606672 4.706807 5.825931 24 C 8.968064 7.606335 5.666941 4.772798 5.748176 25 C 10.324671 9.031846 6.987473 6.140734 7.022881 26 C 11.442085 10.006120 8.098155 7.267249 8.223403 27 C 12.700816 11.326658 9.333759 8.525220 9.418237 28 C 12.948107 11.755962 9.596192 8.809801 9.573123 29 C 11.978233 10.945869 8.685513 7.912897 8.569992 30 C 10.639246 9.576093 7.346321 6.542739 7.242262 31 C 14.317995 13.163541 10.968463 10.203218 10.926077 32 H 1.077335 3.125969 4.441443 5.199539 4.728759 33 H 3.142880 1.075933 2.840743 3.308823 3.995760 34 H 4.282106 3.495287 3.790392 2.785244 2.174722 35 H 5.598797 6.358744 6.126811 5.422442 3.867315 36 H 5.844247 5.198172 2.903766 2.187073 2.666866 37 H 9.624069 7.911680 6.513325 5.650287 6.786146 38 H 11.426888 9.846736 8.134376 7.308613 8.355215 39 H 13.573563 12.114418 10.208657 9.407718 10.344273 40 H 12.357070 11.479125 9.141025 8.408392 8.944435 41 H 9.923947 9.025098 6.717565 5.936745 6.512911 42 H 3.739528 3.331359 1.083224 2.176254 2.843717 43 H 4.119797 2.786503 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550703 4.677726 4.974500 4.273516 2.991215 22 C 4.497212 5.667529 6.084634 5.491588 4.283303 23 C 6.433449 7.632068 8.226981 7.791540 6.642432 24 C 6.547998 7.637602 8.002293 7.396747 6.291637 25 C 7.853338 8.855839 9.102865 8.433919 7.407387 26 C 8.964086 10.004525 10.345990 9.747422 8.710725 27 C 10.189047 11.167678 11.419664 10.775179 9.795626 28 C 10.430982 11.308475 11.391171 10.650549 9.754435 29 C 9.500121 10.312216 10.280145 9.467318 8.615192 30 C 8.177337 9.045241 9.079718 8.286939 7.365948 31 C 11.789944 12.620306 12.642759 11.881132 11.038018 32 H 4.729231 4.848761 5.041814 5.011858 4.815543 33 H 4.036449 5.143748 6.065114 6.030920 5.070605 34 H 1.079269 2.127079 3.392539 3.892157 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948716 4.855136 4.842917 3.902200 2.688040 37 H 7.290116 8.496613 9.169829 8.804050 7.668152 38 H 8.999373 10.108096 10.586735 10.078868 8.998284 39 H 11.063581 12.066982 12.379558 11.778187 10.786658 40 H 9.919652 10.634324 10.463408 9.584557 8.825387 41 H 7.519203 8.317540 8.238558 7.371680 6.491839 42 H 4.060298 5.003691 5.087461 4.185638 2.943757 43 H 4.395974 5.619328 6.096596 5.470389 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792431 3.598290 2.551850 1.467538 0.000000 26 C 6.004180 4.716136 3.012332 2.499826 1.397100 27 C 7.200493 5.971300 4.393824 3.765317 2.413226 28 C 7.394433 6.315386 5.204326 4.250429 2.783114 29 C 6.455593 5.537948 4.960781 3.745437 2.413816 30 C 5.092612 4.157582 3.789333 2.470633 1.398124 31 C 8.773063 7.727935 6.606959 5.678413 4.211122 32 H 6.503656 7.732524 9.807534 9.938759 11.272442 33 H 4.631630 5.287276 6.662880 7.261673 8.710586 34 H 3.879965 4.602662 6.243945 6.587561 7.955476 35 H 6.012230 7.084230 9.178128 8.922914 9.965464 36 H 1.080704 2.083065 4.441432 3.854081 4.912416 37 H 4.818310 3.473109 1.077488 2.232654 2.933936 38 H 6.183195 4.826872 2.704195 2.736410 2.159553 39 H 8.131416 6.855859 5.044654 4.638416 3.393148 40 H 6.937094 6.179307 5.903193 4.610612 3.394477 41 H 4.466056 3.771742 4.062183 2.659465 2.142663 42 H 2.683857 3.863076 6.046908 5.865849 7.061310 43 H 2.811375 3.521794 5.224711 5.426339 6.748050 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423533 13.663362 13.857824 12.841816 11.519271 33 H 9.571730 10.922361 11.468958 10.768541 9.397755 34 H 8.950860 10.230308 10.612001 9.794537 8.452739 35 H 11.205048 12.235165 12.155570 11.027887 9.879930 36 H 6.234439 7.305033 7.293900 6.206737 4.909737 37 H 2.874394 4.204696 5.250114 5.291917 4.306344 38 H 1.080104 2.124025 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256099 9.406229 9.520418 8.510183 7.224790 43 H 7.745612 8.999754 9.366539 8.566508 7.241159 31 32 33 34 35 31 C 0.000000 32 H 15.211905 0.000000 33 H 12.888570 4.154640 0.000000 34 H 11.997310 5.009409 3.572254 0.000000 35 H 13.365394 5.625237 7.019788 4.248423 0.000000 36 H 8.610300 6.655279 5.400993 4.512645 5.829792 37 H 6.580144 10.663071 7.284524 6.992197 10.106256 38 H 4.566832 12.441864 9.307474 8.857451 11.472554 39 H 2.665477 14.556780 11.644465 11.036674 13.196284 40 H 2.667042 13.167244 11.389163 10.313654 11.154572 41 H 4.582822 10.756416 8.957262 7.908347 9.025035 42 H 10.843714 4.579111 3.826538 4.525508 6.120839 43 H 10.742674 5.144391 2.779159 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585167 2.201497 0.000000 39 H 8.301856 4.644656 2.446031 0.000000 40 H 6.531426 6.313595 4.946141 4.292323 0.000000 41 H 4.104434 4.788717 4.288762 4.944385 2.472119 42 H 2.671297 7.015214 8.421322 10.333206 8.852944 43 H 3.371086 6.043237 7.693372 9.814030 9.103051 41 42 43 41 H 0.000000 42 H 6.493640 0.000000 43 H 6.735267 1.779717 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): 0.3356623 0.0584122 0.0556086 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 2821.9890752389 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 = 2821.9538851155 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= -0.000049 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 218. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2139 408. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2874. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2142 1809. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.58D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001205 -0.000000260 -0.000000567 2 9 -0.000001743 0.000002885 0.000000623 3 9 0.000001051 -0.000000007 0.000000407 4 8 -0.000001625 0.000000081 -0.000000599 5 1 -0.000001770 0.000000690 -0.000000360 6 7 -0.000002458 -0.000000417 -0.000001142 7 7 -0.000000831 -0.000000637 -0.000000601 8 7 -0.000001253 -0.000000774 -0.000000839 9 7 0.000000618 -0.000000294 0.000000108 10 7 0.000003632 -0.000000761 0.000001045 11 6 -0.000001595 -0.000000451 -0.000000794 12 6 -0.000002148 -0.000000639 -0.000001126 13 6 -0.000000652 -0.000000953 -0.000000682 14 6 -0.000000687 -0.000000046 -0.000000317 15 6 -0.000000482 0.000000704 0.000000182 16 6 -0.000001205 0.000001489 0.000000211 17 6 -0.000001037 0.000002181 0.000000581 18 6 -0.000000158 0.000002186 0.000000920 19 6 0.000000554 0.000001555 0.000000852 20 6 0.000000354 0.000000712 0.000000489 21 6 0.000000029 -0.000000144 -0.000000063 22 6 -0.000000128 -0.000000234 -0.000000114 23 6 -0.000000610 -0.000000385 -0.000000439 24 6 0.000000370 -0.000000366 -0.000000044 25 6 0.000001024 -0.000000458 0.000000178 26 6 0.000000767 -0.000000608 0.000000036 27 6 0.000001424 -0.000000688 0.000000245 28 6 0.000002385 -0.000000621 0.000000642 29 6 0.000002675 -0.000000480 0.000000803 30 6 0.000001990 -0.000000403 0.000000578 31 6 0.000003078 -0.000000697 0.000000882 32 1 -0.000001542 -0.000000280 -0.000000712 33 1 -0.000002633 -0.000000716 -0.000001333 34 1 -0.000001931 0.000001505 -0.000000068 35 1 -0.000000032 0.000002818 0.000001255 36 1 0.000000756 -0.000000207 0.000000202 37 1 -0.000001024 -0.000000430 -0.000000601 38 1 0.000000031 -0.000000651 -0.000000269 39 1 0.000001226 -0.000000790 0.000000117 40 1 0.000003394 -0.000000429 0.000001109 41 1 0.000002198 -0.000000299 0.000000714 42 1 0.000000079 -0.000001184 -0.000000500 43 1 -0.000000887 -0.000001495 -0.000001008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003632 RMS 0.000001161 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 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 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 56 DE= 1.96D-11 DEPred=-5.26D-12 R=-3.72D+00 Trust test=-3.72D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00087 0.00333 0.00507 0.00613 0.00994 Eigenvalues --- 0.01171 0.01352 0.01515 0.01618 0.01839 Eigenvalues --- 0.01866 0.01882 0.01949 0.02079 0.02118 Eigenvalues --- 0.02123 0.02158 0.02183 0.02188 0.02223 Eigenvalues --- 0.02226 0.02235 0.02253 0.02256 0.02265 Eigenvalues --- 0.02318 0.02363 0.02479 0.02500 0.02505 Eigenvalues --- 0.02687 0.02826 0.03733 0.04687 0.05426 Eigenvalues --- 0.05554 0.06421 0.06513 0.07152 0.07402 Eigenvalues --- 0.07970 0.08363 0.09136 0.11985 0.12707 Eigenvalues --- 0.14393 0.15746 0.15896 0.15960 0.15979 Eigenvalues --- 0.16004 0.16008 0.16016 0.16064 0.16090 Eigenvalues --- 0.16137 0.16645 0.19856 0.21740 0.22093 Eigenvalues --- 0.22717 0.23017 0.23062 0.23680 0.23803 Eigenvalues --- 0.23919 0.24329 0.24744 0.24907 0.25033 Eigenvalues --- 0.25133 0.25692 0.25863 0.25958 0.26878 Eigenvalues --- 0.28489 0.29320 0.33037 0.34059 0.34736 Eigenvalues --- 0.34915 0.35394 0.35535 0.35789 0.35845 Eigenvalues --- 0.35876 0.35933 0.35953 0.36151 0.36286 Eigenvalues --- 0.36417 0.36463 0.36806 0.38290 0.40782 Eigenvalues --- 0.41278 0.41474 0.42023 0.42342 0.42969 Eigenvalues --- 0.44002 0.45443 0.45696 0.46246 0.46734 Eigenvalues --- 0.47038 0.47118 0.47566 0.48070 0.49999 Eigenvalues --- 0.50225 0.52065 0.52214 0.52568 0.53683 Eigenvalues --- 0.53836 0.54925 0.55701 0.57052 0.57842 Eigenvalues --- 0.60643 0.67367 1.28886 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-6.24205857D-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= 8.65959333D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004247 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 3.33857 -0.00000 0.00000 -0.00000 -0.00000 3.33857 R2 3.16845 -0.00000 0.00000 0.00000 0.00000 3.16845 R3 2.54961 0.00000 0.00000 -0.00000 -0.00000 2.54961 R4 2.60348 0.00000 0.00000 -0.00000 -0.00000 2.60348 R5 1.82366 0.00000 0.00000 -0.00000 -0.00000 1.82366 R6 2.66043 0.00000 0.00000 -0.00000 -0.00000 2.66043 R7 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R8 2.49036 -0.00000 0.00000 -0.00000 -0.00000 2.49036 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48893 0.00000 0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 0.00000 0.00000 0.00000 0.00000 2.53972 R12 2.71945 0.00000 0.00000 -0.00000 -0.00000 2.71945 R13 2.53348 -0.00000 0.00000 -0.00000 -0.00000 2.53348 R14 2.51833 -0.00000 0.00000 0.00000 0.00000 2.51833 R15 2.19015 -0.00000 0.00000 0.00000 0.00000 2.19015 R16 2.03587 -0.00000 0.00000 -0.00000 -0.00000 2.03587 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92227 0.00000 0.00000 -0.00000 -0.00000 2.92227 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05588 0.00000 0.00000 -0.00000 -0.00000 2.05588 R21 2.93882 -0.00000 0.00000 0.00000 0.00000 2.93882 R22 2.78266 0.00000 0.00000 0.00000 0.00000 2.78266 R23 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R24 2.62786 0.00000 0.00000 0.00000 0.00000 2.62786 R25 2.61310 0.00000 0.00000 -0.00000 -0.00000 2.61310 R26 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R27 2.63003 0.00000 0.00000 0.00000 0.00000 2.63003 R28 2.61775 0.00000 0.00000 0.00000 0.00000 2.61775 R29 2.05252 -0.00000 0.00000 -0.00000 -0.00000 2.05252 R30 2.58171 0.00000 0.00000 0.00000 0.00000 2.58171 R31 2.60113 -0.00000 0.00000 0.00000 0.00000 2.60113 R32 2.04223 -0.00000 0.00000 -0.00000 -0.00000 2.04223 R33 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R34 2.03616 -0.00000 0.00000 -0.00000 -0.00000 2.03616 R35 2.77325 0.00000 0.00000 0.00000 0.00000 2.77325 R36 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R37 2.64207 0.00000 0.00000 0.00000 0.00000 2.64207 R38 2.61230 -0.00000 0.00000 -0.00000 -0.00000 2.61230 R39 2.04110 -0.00000 0.00000 -0.00000 -0.00000 2.04110 R40 2.64058 0.00000 0.00000 -0.00000 -0.00000 2.64058 R41 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R42 2.64229 0.00000 0.00000 -0.00000 -0.00000 2.64229 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R45 2.04086 0.00000 0.00000 0.00000 0.00000 2.04086 R46 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 A1 1.55281 -0.00000 0.00000 0.00000 0.00000 1.55281 A2 1.90712 0.00000 0.00000 0.00000 0.00000 1.90712 A3 1.78887 -0.00000 0.00000 -0.00000 -0.00000 1.78887 A4 1.78510 -0.00000 0.00000 -0.00000 -0.00000 1.78510 A5 1.91589 0.00000 0.00000 -0.00000 -0.00000 1.91589 A6 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A7 2.25339 0.00000 0.00000 -0.00000 -0.00000 2.25339 A8 1.95723 0.00000 0.00000 0.00000 0.00000 1.95723 A9 2.01034 0.00000 0.00000 0.00000 0.00000 2.01034 A10 2.15090 -0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 -0.00000 0.00000 -0.00000 -0.00000 2.12192 A12 1.92446 0.00000 0.00000 0.00000 0.00000 1.92446 A13 2.21970 -0.00000 0.00000 -0.00000 -0.00000 2.21970 A14 2.13902 -0.00000 0.00000 0.00000 0.00000 2.13902 A15 1.92989 0.00000 0.00000 -0.00000 -0.00000 1.92989 A16 1.87877 -0.00000 0.00000 0.00000 0.00000 1.87877 A17 1.91740 0.00000 0.00000 -0.00000 -0.00000 1.91740 A18 1.92798 -0.00000 0.00000 0.00000 0.00000 1.92798 A19 1.88826 0.00000 0.00000 -0.00000 -0.00000 1.88826 A20 1.92181 -0.00000 0.00000 0.00000 0.00000 1.92181 A21 1.83125 0.00000 0.00000 0.00000 0.00000 1.83126 A22 1.95281 -0.00000 0.00000 -0.00000 -0.00000 1.95281 A23 1.95658 0.00000 0.00000 0.00000 0.00000 1.95658 A24 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A25 1.94803 0.00000 0.00000 0.00000 0.00000 1.94803 A26 1.85764 -0.00000 0.00000 -0.00000 -0.00000 1.85764 A27 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A28 2.12566 0.00000 0.00000 0.00000 0.00000 2.12566 A29 2.06198 -0.00000 0.00000 0.00000 0.00000 2.06198 A30 2.06487 0.00000 0.00000 -0.00000 -0.00000 2.06487 A31 2.13967 -0.00000 0.00000 0.00000 0.00000 2.13967 A32 2.07712 -0.00000 0.00000 -0.00000 -0.00000 2.07712 A33 2.06157 -0.00000 0.00000 -0.00000 -0.00000 2.06157 A34 2.08879 0.00000 0.00000 -0.00000 -0.00000 2.08879 A35 2.13195 0.00000 0.00000 0.00000 0.00000 2.13195 A36 2.08780 0.00000 0.00000 0.00000 0.00000 2.08780 A37 2.05453 -0.00000 0.00000 -0.00000 -0.00000 2.05453 A38 2.14004 -0.00000 0.00000 -0.00000 -0.00000 2.14004 A39 2.05210 -0.00000 0.00000 -0.00000 -0.00000 2.05210 A40 2.03362 -0.00000 0.00000 -0.00000 -0.00000 2.03362 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.16342 0.00000 0.00000 0.00000 0.00000 2.16342 A43 2.22609 0.00000 0.00000 0.00000 0.00000 2.22609 A44 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 A45 2.01429 -0.00000 0.00000 0.00000 0.00000 2.01429 A46 1.96825 0.00000 0.00000 -0.00000 -0.00000 1.96825 A47 2.19335 0.00000 0.00000 0.00000 0.00000 2.19335 A48 2.12024 -0.00000 0.00000 0.00000 0.00000 2.12024 A49 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A50 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10017 A51 2.22961 0.00000 0.00000 0.00000 0.00000 2.22961 A52 1.99306 -0.00000 0.00000 -0.00000 -0.00000 1.99306 A53 2.10157 -0.00000 0.00000 -0.00000 -0.00000 2.10157 A54 2.18851 0.00000 0.00000 0.00000 0.00000 2.18851 A55 2.12087 0.00000 0.00000 0.00000 0.00000 2.12087 A56 2.07865 -0.00000 0.00000 -0.00000 -0.00000 2.07865 A57 2.08366 -0.00000 0.00000 -0.00000 -0.00000 2.08366 A58 2.10324 0.00000 0.00000 0.00000 0.00000 2.10324 A59 2.10828 0.00000 0.00000 0.00000 0.00000 2.10828 A60 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07165 A61 2.08848 0.00000 0.00000 0.00000 0.00000 2.08848 A62 2.09983 -0.00000 0.00000 -0.00000 -0.00000 2.09983 A63 2.09488 0.00000 0.00000 0.00000 0.00000 2.09488 A64 2.09907 -0.00000 0.00000 -0.00000 -0.00000 2.09907 A65 2.09150 0.00000 0.00000 0.00000 0.00000 2.09150 A66 2.09262 -0.00000 0.00000 0.00000 0.00000 2.09262 A67 2.08761 0.00000 0.00000 0.00000 0.00000 2.08761 A68 2.09416 -0.00000 0.00000 -0.00000 -0.00000 2.09416 A69 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A70 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A71 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A73 3.14200 0.00000 0.00000 -0.00000 -0.00000 3.14200 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D1 -0.00594 0.00000 0.00000 0.00000 0.00000 -0.00594 D2 3.08046 0.00000 0.00000 0.00000 0.00000 3.08046 D3 0.00231 -0.00000 0.00000 0.00000 0.00000 0.00231 D4 3.13792 -0.00000 0.00000 0.00001 0.00001 3.13793 D5 -2.84931 -0.00000 0.00000 0.00000 0.00000 -2.84931 D6 -0.76889 0.00000 0.00000 0.00000 0.00000 -0.76888 D7 1.31659 -0.00000 0.00000 -0.00000 -0.00000 1.31659 D8 0.00314 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0.00000 -0.00000 -0.00000 0.00803 D27 -3.08098 -0.00000 0.00000 -0.00000 -0.00000 -3.08098 D28 -0.00635 0.00000 0.00000 0.00000 0.00000 -0.00634 D29 -3.13879 0.00000 0.00000 0.00000 0.00000 -3.13879 D30 1.21141 -0.00000 0.00000 0.00000 0.00000 1.21142 D31 -0.89141 0.00000 0.00000 0.00000 0.00000 -0.89140 D32 -2.94889 0.00000 0.00000 0.00000 0.00000 -2.94889 D33 -2.99383 -0.00000 0.00000 0.00000 0.00000 -2.99383 D34 1.18653 0.00000 0.00000 0.00000 0.00000 1.18653 D35 -0.87095 0.00000 0.00000 0.00000 0.00000 -0.87095 D36 -0.88908 -0.00000 0.00000 0.00000 0.00000 -0.88908 D37 -2.99190 0.00000 0.00000 0.00000 0.00000 -2.99190 D38 1.23380 0.00000 0.00000 0.00000 0.00000 1.23380 D39 -0.06905 -0.00000 0.00000 0.00000 0.00000 -0.06905 D40 -3.12420 -0.00000 0.00000 0.00000 0.00000 -3.12420 D41 1.95869 -0.00000 0.00000 0.00000 0.00000 1.95869 D42 -1.09646 -0.00000 0.00000 0.00000 0.00000 -1.09646 D43 -2.21183 0.00000 0.00000 0.00000 0.00000 -2.21182 D44 1.01621 -0.00000 0.00000 0.00000 0.00000 1.01622 D45 0.10711 -0.00000 0.00000 -0.00001 -0.00001 0.10710 D46 -3.02570 -0.00000 0.00000 -0.00000 -0.00000 -3.02571 D47 -1.94156 -0.00000 0.00000 -0.00001 -0.00001 -1.94156 D48 1.20882 -0.00000 0.00000 -0.00000 -0.00000 1.20882 D49 2.24751 -0.00000 0.00000 -0.00001 -0.00001 2.24751 D50 -0.88530 -0.00000 0.00000 -0.00000 -0.00000 -0.88530 D51 -3.08673 -0.00000 0.00000 -0.00000 -0.00000 -3.08673 D52 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D53 -0.02846 -0.00000 0.00000 0.00000 0.00000 -0.02846 D54 3.05321 0.00000 0.00000 -0.00000 -0.00000 3.05321 D55 0.03888 0.00000 0.00000 0.00000 0.00000 0.03888 D56 3.13427 0.00000 0.00000 0.00000 0.00000 3.13427 D57 -3.01772 -0.00000 0.00000 0.00000 0.00000 -3.01772 D58 0.07767 0.00000 0.00000 0.00000 0.00000 0.07767 D59 3.13592 0.00000 0.00000 0.00000 0.00000 3.13592 D60 -0.05089 -0.00000 0.00000 -0.00000 -0.00000 -0.05089 D61 0.05206 -0.00000 0.00000 0.00000 0.00000 0.05206 D62 -3.13475 -0.00000 0.00000 -0.00000 -0.00000 -3.13475 D63 -3.10158 -0.00000 0.00000 -0.00000 -0.00000 -3.10158 D64 0.08206 0.00000 0.00000 0.00000 0.00000 0.08206 D65 0.08592 0.00000 0.00000 0.00000 0.00000 0.08592 D66 -3.01363 0.00000 0.00000 0.00000 0.00000 -3.01363 D67 -0.03782 -0.00000 0.00000 -0.00000 -0.00000 -0.03782 D68 3.05958 -0.00000 0.00000 -0.00000 -0.00000 3.05958 D69 3.05048 0.00000 0.00000 -0.00000 -0.00000 3.05048 D70 -0.04363 0.00000 0.00000 -0.00000 -0.00000 -0.04363 D71 0.08517 -0.00000 0.00000 0.00000 0.00000 0.08518 D72 -3.11610 0.00000 0.00000 0.00001 0.00001 -3.11609 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01683 -0.00000 0.00000 0.00000 0.00000 0.01683 D75 0.00174 0.00000 0.00000 -0.00000 -0.00000 0.00174 D76 3.13365 -0.00000 0.00000 0.00000 0.00000 3.13365 D77 -3.13332 0.00000 0.00000 -0.00001 -0.00001 -3.13333 D78 -0.00141 -0.00000 0.00000 -0.00001 -0.00001 -0.00142 D79 -3.08870 -0.00000 0.00000 -0.00007 -0.00007 -3.08877 D80 0.05394 -0.00000 0.00000 -0.00006 -0.00006 0.05388 D81 0.06313 -0.00000 0.00000 -0.00007 -0.00007 0.06306 D82 -3.07741 -0.00000 0.00000 -0.00007 -0.00007 -3.07748 D83 -3.13849 0.00000 0.00000 0.00000 0.00000 -3.13849 D84 0.00762 -0.00000 0.00000 -0.00000 -0.00000 0.00762 D85 0.00205 0.00000 0.00000 -0.00000 -0.00000 0.00205 D86 -3.13503 -0.00000 0.00000 -0.00001 -0.00001 -3.13504 D87 3.13865 0.00000 0.00000 -0.00000 -0.00000 3.13865 D88 -0.00152 -0.00000 0.00000 -0.00000 -0.00000 -0.00152 D89 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D90 3.14110 -0.00000 0.00000 0.00000 0.00000 3.14110 D91 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13655 0.00000 0.00000 0.00001 0.00001 3.13655 D94 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00379 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14090 0.00000 0.00000 -0.00000 -0.00000 3.14090 D97 3.13939 0.00000 0.00000 0.00000 0.00000 3.13939 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00193 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D106 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000263 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-8.389144D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233003 5.345029 7.761935 2 9 0 -0.190515 7.364940 1.404132 3 9 0 2.984916 10.101591 4.850505 4 8 0 2.750467 5.900375 5.089311 5 1 0 1.807528 5.708599 5.015881 6 7 0 4.881588 6.221716 1.538574 7 7 0 4.823717 8.230837 2.567271 8 7 0 4.701908 7.230234 3.467399 9 7 0 1.897495 7.717777 8.766772 10 7 0 -0.126135 9.166923 15.928864 11 6 0 4.932416 7.573728 1.431005 12 6 0 4.726905 6.044488 2.835250 13 6 0 4.432872 7.515272 4.852064 14 6 0 2.936218 7.293472 5.171725 15 6 0 2.054724 8.057727 4.143427 16 6 0 1.276308 7.346425 3.231464 17 6 0 0.556273 8.057433 2.289056 18 6 0 0.540314 9.448875 2.264303 19 6 0 1.343748 10.158555 3.141669 20 6 0 2.091765 9.443496 4.033643 21 6 0 2.580975 7.822246 6.499324 22 6 0 2.227460 7.106035 7.620357 23 6 0 1.797241 5.503445 9.373221 24 6 0 1.660106 6.849269 9.749259 25 6 0 1.279791 7.324116 11.084755 26 6 0 1.086418 6.437878 12.147336 27 6 0 0.724743 6.907747 13.396079 28 6 0 0.552442 8.280028 13.595317 29 6 0 0.745453 9.175297 12.538757 30 6 0 1.106558 8.695448 11.294975 31 6 0 0.178035 8.769366 14.883563 32 1 0 5.059793 8.087042 0.492424 33 1 0 4.633001 5.108158 3.356883 34 1 0 1.257851 6.267779 3.199766 35 1 0 -0.142566 9.934009 1.572901 36 1 0 2.587625 8.896363 6.618275 37 1 0 1.651102 4.629204 9.985859 38 1 0 1.219998 5.374652 12.011947 39 1 0 0.576668 6.220009 14.215254 40 1 0 0.611405 10.235041 12.697905 41 1 0 1.257411 9.376964 10.471304 42 1 0 4.710499 8.546201 5.035048 43 1 0 5.017477 6.852216 5.486238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097544 0.000000 3 F 5.627315 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802503 4.447513 4.551040 0.965040 0.000000 6 N 6.820102 5.201083 5.442396 4.153633 4.669560 7 N 6.482608 5.219692 3.477653 4.011247 4.631929 8 N 5.300239 5.311405 3.620185 2.864829 3.618094 9 N 2.598499 7.661119 4.711920 4.189777 4.256063 10 N 9.320469 14.636227 11.544794 11.680800 11.610007 11 C 7.234266 5.127255 4.677160 4.576485 5.108323 12 C 5.566059 5.288924 4.853438 3.001311 3.659335 13 C 4.244611 5.769449 2.964055 2.344071 3.191134 14 C 3.316644 4.896562 2.826851 1.407840 1.951935 15 C 4.525937 3.608988 2.354272 2.456200 2.518071 16 C 5.044404 2.343300 3.623751 2.777732 2.479680 17 C 6.334110 1.349196 4.078959 4.160386 3.810280 18 C 7.066166 2.369977 3.618087 5.045522 4.813177 19 C 6.731097 3.630053 2.369978 4.889199 4.850760 20 C 5.542340 4.055062 1.377704 3.755266 3.872343 21 C 2.802119 5.818185 2.842039 2.389656 2.695613 22 C 1.766696 6.674960 4.149599 2.851902 2.985375 23 C 1.676672 8.421563 6.558084 4.406595 4.362179 24 C 2.557422 8.563403 6.027480 4.878976 4.871112 25 C 3.983282 9.791728 7.034749 6.335241 6.302352 26 C 4.662695 10.858473 8.382770 7.271430 7.204825 27 C 6.038255 12.035511 9.398715 8.609341 8.534524 28 C 6.742912 12.248035 9.257794 9.101989 9.044016 29 C 6.300936 11.319598 8.061168 8.380898 8.351028 30 C 4.997655 10.063868 6.858328 7.001796 6.988537 31 C 8.164960 13.557408 10.503126 10.525013 10.459192 32 H 8.267718 5.377581 5.230334 5.589800 6.057712 33 H 5.022010 5.672090 5.466394 2.678218 3.331081 34 H 4.755605 2.554570 4.517278 2.435830 1.978156 35 H 8.062642 2.575053 4.533422 6.083171 5.788874 36 H 3.747757 6.103328 2.176103 3.367521 3.652131 37 H 2.407666 9.193577 7.622200 5.176936 5.088246 38 H 4.369172 10.884693 8.760430 7.109263 7.028631 39 H 6.719700 12.885041 10.419446 9.386714 9.295430 40 H 7.134816 11.680319 8.199576 9.014190 8.996270 41 H 4.954691 9.399911 5.924756 6.578886 6.597058 42 H 4.880717 6.212799 2.330436 3.293185 4.059507 43 H 3.899192 6.636991 3.885087 2.490560 3.439893 6 7 8 9 10 6 N 0.000000 7 N 2.257905 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961774 6.874577 6.015462 0.000000 10 N 15.518762 14.279687 13.503662 7.582260 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781475 14.308890 13 C 3.585227 2.425917 1.439071 4.668413 12.091650 14 C 4.258275 3.350296 2.454870 3.766078 11.340365 15 C 4.259971 3.190855 2.854705 4.638491 12.036735 16 C 4.138706 3.715837 3.435681 5.582419 12.903683 17 C 4.758301 4.280017 4.388513 6.623824 13.701861 18 C 5.457829 4.463513 4.867102 6.864455 13.683708 19 C 5.530364 4.019479 4.467483 6.156770 12.909541 20 C 4.938456 3.329317 3.468719 5.041661 12.103382 21 C 5.697680 4.545094 3.747187 2.370522 9.902162 22 C 6.694363 5.791321 4.835843 1.340661 8.877948 23 C 8.450491 7.932161 6.804236 2.298064 7.752219 24 C 8.842348 7.968571 6.989955 1.332645 6.837375 25 C 10.262446 9.269794 8.351277 2.430962 5.370098 26 C 11.269244 10.438379 9.436149 3.704619 4.818498 27 C 12.583736 11.653979 10.700492 4.843757 3.498982 28 C 12.974714 11.826411 10.995220 5.043822 2.586985 29 C 12.117560 10.814563 10.085948 4.204692 3.500366 30 C 10.749770 9.497681 8.737525 2.823691 4.818168 31 C 14.377157 13.174347 12.375911 6.440304 1.158976 32 H 2.146073 2.093179 3.116517 8.865738 16.320039 33 H 2.146637 3.226606 2.126069 6.600001 14.041997 34 H 3.986620 4.119349 3.586011 5.788195 13.128229 35 H 6.246953 5.343550 5.862461 7.799058 14.376451 36 H 6.182181 4.674791 4.144177 2.545855 9.701791 37 H 9.183069 8.835875 7.652653 3.329590 7.685621 38 H 11.127277 10.504594 9.411492 4.059606 5.615660 39 H 13.387701 12.560110 11.556580 5.802917 3.480617 40 H 12.604439 11.153033 10.533913 4.841947 3.481945 41 H 10.143170 8.746764 8.094918 2.463339 5.634117 42 H 4.202122 2.490421 2.046795 4.746055 11.935391 43 H 4.000006 3.233961 2.078026 4.609272 11.868574 11 12 13 14 15 11 C 0.000000 12 C 2.086316 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249274 3.197754 1.546399 0.000000 15 C 3.984043 3.592354 2.540081 1.555157 0.000000 16 C 4.081721 3.709264 3.552288 2.553961 1.394116 17 C 4.485628 4.663094 4.678779 3.815436 2.384124 18 C 4.847796 5.426176 5.058393 4.340417 2.785649 19 C 4.741966 5.335279 4.410792 3.855618 2.433616 20 C 4.282412 4.464680 3.141439 2.575060 1.390604 21 C 5.592754 4.603355 2.497443 1.472522 2.425416 22 C 6.770790 5.501941 3.562971 2.556026 3.608960 23 C 8.786023 7.184756 5.606680 4.706808 5.825925 24 C 8.968066 7.606343 5.666949 4.772798 5.748169 25 C 10.324673 9.031853 6.987481 6.140735 7.022873 26 C 11.442098 10.006141 8.098180 7.267252 8.223387 27 C 12.700828 11.326677 9.333782 8.525222 9.418220 28 C 12.948109 11.755970 9.596200 8.809801 9.573113 29 C 11.978223 10.945865 8.685504 7.912893 8.569989 30 C 10.639236 9.576087 7.346311 6.542736 7.242261 31 C 14.317996 13.163549 10.968471 10.203217 10.926066 32 H 1.077335 3.125969 4.441443 5.199536 4.728754 33 H 3.142880 1.075933 2.840743 3.308825 3.995763 34 H 4.282107 3.495291 3.790394 2.785244 2.174722 35 H 5.598795 6.358746 6.126813 5.422442 3.867315 36 H 5.844244 5.198172 2.903765 2.187073 2.666865 37 H 9.624073 7.911688 6.513331 5.650287 6.786140 38 H 11.426912 9.846768 8.134417 7.308620 8.355194 39 H 13.573581 12.114444 10.208689 9.407721 10.344252 40 H 12.357053 11.479113 9.141005 8.408387 8.944437 41 H 9.923927 9.025082 6.717537 5.936739 6.512919 42 H 3.739529 3.331358 1.083224 2.176254 2.843718 43 H 4.119797 2.786502 1.087926 2.150642 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550700 4.677723 4.974497 4.273514 2.991214 22 C 4.497205 5.667521 6.084626 5.491582 4.283299 23 C 6.433438 7.632054 8.226968 7.791531 6.642427 24 C 6.547986 7.637587 8.002278 7.396737 6.291630 25 C 7.853324 8.855820 9.102846 8.433905 7.407378 26 C 8.964055 10.004484 10.345949 9.747395 8.710710 27 C 10.189017 11.167637 11.419623 10.775150 9.795610 28 C 10.430966 11.308452 11.391147 10.650530 9.754423 29 C 9.500120 10.312215 10.280142 9.467313 8.615187 30 C 8.177340 9.045245 9.079720 8.286938 7.365945 31 C 11.789927 12.620282 12.642733 11.881112 11.038006 32 H 4.729229 4.848758 5.041809 5.011851 4.815536 33 H 4.036453 5.143752 6.065117 6.030922 5.070606 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948715 4.855134 4.842915 3.902198 2.688039 37 H 7.290104 8.496598 9.169815 8.804041 7.668146 38 H 8.999330 10.108039 10.586682 10.078833 8.998266 39 H 11.063541 12.066927 12.379504 11.778151 10.786639 40 H 9.919662 10.634338 10.463419 9.584561 8.825386 41 H 7.519224 8.317567 8.238583 7.371695 6.491844 42 H 4.060301 5.003695 5.087464 4.185640 2.943759 43 H 4.395974 5.619329 6.096597 5.470390 4.169479 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515219 2.218117 1.404084 0.000000 25 C 4.792430 3.598290 2.551852 1.467539 0.000000 26 C 6.004183 4.716137 3.012333 2.499827 1.397100 27 C 7.200495 5.971302 4.393825 3.765318 2.413226 28 C 7.394432 6.315386 5.204328 4.250430 2.783114 29 C 6.455589 5.537946 4.960783 3.745437 2.413816 30 C 5.092608 4.157580 3.789335 2.470634 1.398124 31 C 8.773062 7.727935 6.606961 5.678414 4.211123 32 H 6.503653 7.732523 9.807537 9.938760 11.272442 33 H 4.631633 5.287282 6.662891 7.261684 8.710597 34 H 3.879963 4.602656 6.243933 6.587549 7.955463 35 H 6.012226 7.084221 9.178112 8.922896 9.965441 36 H 1.080704 2.083065 4.441433 3.854082 4.912416 37 H 4.818310 3.473108 1.077488 2.232655 2.933939 38 H 6.183202 4.826876 2.704195 2.736411 2.159554 39 H 8.131419 6.855860 5.044655 4.638417 3.393149 40 H 6.937087 6.179305 5.903196 4.610612 3.394477 41 H 4.466048 3.771739 4.062185 2.659465 2.142663 42 H 2.683857 3.863080 6.046915 5.865856 7.061318 43 H 2.811378 3.521801 5.224724 5.426352 6.748065 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785012 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423543 13.663371 13.857823 12.841805 11.519259 33 H 9.571754 10.922384 11.468970 10.768541 9.397753 34 H 8.950829 10.230278 10.611986 9.794538 8.452744 35 H 11.204999 12.235115 12.155541 11.027883 9.879933 36 H 6.234443 7.305036 7.293898 6.206730 4.909730 37 H 2.874396 4.204699 5.250120 5.291923 4.306350 38 H 1.080104 2.124024 3.375485 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387705 3.864593 3.385219 2.139423 1.079656 42 H 8.256127 9.406254 9.520425 8.510170 7.224774 43 H 7.745653 8.999791 9.366555 8.566500 7.241148 31 32 33 34 35 31 C 0.000000 32 H 15.211903 0.000000 33 H 12.888581 4.154639 0.000000 34 H 11.997294 5.009409 3.572260 0.000000 35 H 13.365362 5.625233 7.019791 4.248423 0.000000 36 H 8.610298 6.655274 5.400995 4.512644 5.829790 37 H 6.580150 10.663073 7.284535 6.992185 10.106239 38 H 4.566831 12.441885 9.307510 8.857407 11.472489 39 H 2.665477 14.556795 11.644495 11.036633 13.196218 40 H 2.667042 13.167225 11.389155 10.313666 11.154586 41 H 4.582822 10.756396 8.957249 7.908369 9.025065 42 H 10.843721 4.579112 3.826537 4.525510 6.120842 43 H 10.742690 5.144391 2.779157 4.438953 7.172008 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585176 2.201494 0.000000 39 H 8.301861 4.644658 2.446030 0.000000 40 H 6.531416 6.313602 4.946140 4.292323 0.000000 41 H 4.104421 4.788724 4.288762 4.944385 2.472119 42 H 2.671295 7.015220 8.421368 10.333243 8.852916 43 H 3.371087 6.043249 7.693434 9.814081 9.103028 41 42 43 41 H 0.000000 42 H 6.493602 0.000000 43 H 6.735231 1.779717 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): 0.3356618 0.0584123 0.0556087 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 2821.9893935258 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 = 2821.9542033998 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= 0.000064 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2539. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 3313 2645. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2539. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-15 for 1925 1808. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.62D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001232 -0.000000238 -0.000000572 2 9 -0.000001729 0.000002890 0.000000613 3 9 0.000001001 -0.000000049 0.000000365 4 8 -0.000001596 0.000000021 -0.000000583 5 1 -0.000001759 0.000000722 -0.000000350 6 7 -0.000002392 -0.000000413 -0.000001158 7 7 -0.000000859 -0.000000668 -0.000000626 8 7 -0.000001213 -0.000000857 -0.000000867 9 7 0.000000638 -0.000000286 0.000000060 10 7 0.000003650 -0.000000757 0.000001059 11 6 -0.000001603 -0.000000370 -0.000000844 12 6 -0.000002229 -0.000000622 -0.000001032 13 6 -0.000000678 -0.000000974 -0.000000608 14 6 -0.000000721 -0.000000042 -0.000000234 15 6 -0.000000466 0.000000775 0.000000150 16 6 -0.000001251 0.000001514 0.000000139 17 6 -0.000001054 0.000002238 0.000000578 18 6 -0.000000124 0.000002175 0.000000964 19 6 0.000000591 0.000001363 0.000000917 20 6 0.000000383 0.000000854 0.000000446 21 6 0.000000048 -0.000000237 -0.000000151 22 6 -0.000000069 -0.000000188 -0.000000113 23 6 -0.000000631 -0.000000362 -0.000000434 24 6 0.000000273 -0.000000407 0.000000046 25 6 0.000001064 -0.000000448 0.000000192 26 6 0.000000785 -0.000000606 -0.000000017 27 6 0.000001454 -0.000000645 0.000000271 28 6 0.000002405 -0.000000646 0.000000596 29 6 0.000002629 -0.000000467 0.000000823 30 6 0.000001996 -0.000000448 0.000000563 31 6 0.000003037 -0.000000688 0.000000898 32 1 -0.000001530 -0.000000281 -0.000000731 33 1 -0.000002650 -0.000000717 -0.000001320 34 1 -0.000001938 0.000001509 -0.000000051 35 1 -0.000000043 0.000002818 0.000001240 36 1 0.000000760 -0.000000178 0.000000210 37 1 -0.000001020 -0.000000444 -0.000000566 38 1 0.000000066 -0.000000671 -0.000000290 39 1 0.000001238 -0.000000790 0.000000127 40 1 0.000003382 -0.000000440 0.000001107 41 1 0.000002175 -0.000000292 0.000000698 42 1 0.000000085 -0.000001164 -0.000000505 43 1 -0.000000873 -0.000001483 -0.000001009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003650 RMS 0.000001160 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 0.000000026 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 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 57 DE= -5.46D-12 DEPred=-8.39D-12 R= 6.50D-01 Trust test= 6.50D-01 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00088 0.00352 0.00510 0.00611 0.00984 Eigenvalues --- 0.01171 0.01352 0.01510 0.01619 0.01839 Eigenvalues --- 0.01867 0.01877 0.01957 0.02077 0.02118 Eigenvalues --- 0.02123 0.02151 0.02183 0.02188 0.02223 Eigenvalues --- 0.02226 0.02234 0.02253 0.02256 0.02265 Eigenvalues --- 0.02316 0.02365 0.02478 0.02498 0.02505 Eigenvalues --- 0.02688 0.02830 0.03731 0.04683 0.05423 Eigenvalues --- 0.05554 0.06427 0.06507 0.07152 0.07371 Eigenvalues --- 0.07967 0.08360 0.09130 0.11941 0.12692 Eigenvalues --- 0.14283 0.15744 0.15889 0.15959 0.15976 Eigenvalues --- 0.16004 0.16007 0.16015 0.16062 0.16088 Eigenvalues --- 0.16138 0.16645 0.19881 0.21692 0.22084 Eigenvalues --- 0.22709 0.23017 0.23059 0.23681 0.23803 Eigenvalues --- 0.23905 0.24311 0.24745 0.24902 0.25030 Eigenvalues --- 0.25135 0.25689 0.25863 0.25956 0.26895 Eigenvalues --- 0.28489 0.29335 0.33037 0.34021 0.34727 Eigenvalues --- 0.34916 0.35395 0.35533 0.35787 0.35845 Eigenvalues --- 0.35877 0.35932 0.35953 0.36150 0.36287 Eigenvalues --- 0.36421 0.36457 0.36807 0.38287 0.40779 Eigenvalues --- 0.41267 0.41470 0.41928 0.42312 0.42969 Eigenvalues --- 0.43990 0.45437 0.45670 0.46244 0.46730 Eigenvalues --- 0.47026 0.47119 0.47569 0.48029 0.50012 Eigenvalues --- 0.50221 0.51966 0.52218 0.52568 0.53658 Eigenvalues --- 0.53852 0.54907 0.55693 0.57056 0.57849 Eigenvalues --- 0.60650 0.67315 1.28884 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-1.14225901D-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= 8.83293707D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004861 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 3.33857 -0.00000 0.00000 0.00000 0.00000 3.33857 R2 3.16845 -0.00000 0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 0.00000 0.00000 0.00000 0.00000 2.54961 R4 2.60348 -0.00000 0.00000 0.00000 0.00000 2.60348 R5 1.82366 -0.00000 0.00000 0.00000 0.00000 1.82366 R6 2.66043 0.00000 0.00000 0.00000 0.00000 2.66043 R7 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R8 2.49036 0.00000 0.00000 0.00000 0.00000 2.49036 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48893 -0.00000 0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 -0.00000 0.00000 -0.00000 -0.00000 2.53972 R12 2.71945 0.00000 0.00000 0.00000 0.00000 2.71945 R13 2.53348 -0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.51833 0.00000 0.00000 -0.00000 -0.00000 2.51833 R15 2.19015 0.00000 0.00000 -0.00000 -0.00000 2.19015 R16 2.03587 0.00000 0.00000 0.00000 0.00000 2.03587 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92227 -0.00000 0.00000 0.00000 0.00000 2.92227 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05588 0.00000 0.00000 0.00000 0.00000 2.05588 R21 2.93882 0.00000 0.00000 -0.00000 -0.00000 2.93882 R22 2.78266 -0.00000 0.00000 -0.00000 -0.00000 2.78266 R23 2.63450 0.00000 0.00000 -0.00000 -0.00000 2.63450 R24 2.62786 -0.00000 0.00000 -0.00000 -0.00000 2.62786 R25 2.61310 0.00000 0.00000 0.00000 0.00000 2.61310 R26 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R27 2.63003 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R28 2.61775 -0.00000 0.00000 -0.00000 -0.00000 2.61775 R29 2.05252 0.00000 0.00000 0.00000 0.00000 2.05252 R30 2.58171 -0.00000 0.00000 -0.00000 -0.00000 2.58171 R31 2.60113 0.00000 0.00000 -0.00000 -0.00000 2.60113 R32 2.04223 0.00000 0.00000 0.00000 0.00000 2.04223 R33 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R34 2.03616 0.00000 0.00000 0.00000 0.00000 2.03616 R35 2.77325 -0.00000 0.00000 -0.00000 -0.00000 2.77325 R36 2.64014 -0.00000 0.00000 -0.00000 -0.00000 2.64014 R37 2.64207 -0.00000 0.00000 -0.00000 -0.00000 2.64207 R38 2.61230 0.00000 0.00000 0.00000 0.00000 2.61230 R39 2.04110 0.00000 0.00000 0.00000 0.00000 2.04110 R40 2.64058 -0.00000 0.00000 0.00000 0.00000 2.64058 R41 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R42 2.64229 -0.00000 0.00000 0.00000 0.00000 2.64229 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R45 2.04086 -0.00000 0.00000 -0.00000 -0.00000 2.04086 R46 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 A1 1.55281 0.00000 0.00000 -0.00000 -0.00000 1.55281 A2 1.90712 -0.00000 0.00000 -0.00000 -0.00000 1.90712 A3 1.78887 0.00000 0.00000 0.00000 0.00000 1.78887 A4 1.78510 0.00000 0.00000 0.00000 0.00000 1.78510 A5 1.91589 0.00000 0.00000 0.00000 0.00000 1.91589 A6 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A7 2.25339 -0.00000 0.00000 0.00000 0.00000 2.25339 A8 1.95723 -0.00000 0.00000 -0.00000 -0.00000 1.95723 A9 2.01034 -0.00000 0.00000 -0.00000 -0.00000 2.01034 A10 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 0.00000 0.00000 0.00000 0.00000 2.12192 A12 1.92446 -0.00000 0.00000 -0.00000 -0.00000 1.92446 A13 2.21970 0.00000 0.00000 0.00000 0.00000 2.21970 A14 2.13902 -0.00000 0.00000 -0.00000 -0.00000 2.13902 A15 1.92989 -0.00000 0.00000 0.00000 0.00000 1.92989 A16 1.87877 0.00000 0.00000 -0.00000 -0.00000 1.87877 A17 1.91740 -0.00000 0.00000 0.00000 0.00000 1.91740 A18 1.92798 0.00000 0.00000 -0.00000 -0.00000 1.92798 A19 1.88826 0.00000 0.00000 0.00000 0.00000 1.88826 A20 1.92181 -0.00000 0.00000 -0.00000 -0.00000 1.92181 A21 1.83126 -0.00000 0.00000 -0.00000 -0.00000 1.83125 A22 1.95281 0.00000 0.00000 0.00000 0.00000 1.95281 A23 1.95658 -0.00000 0.00000 -0.00000 -0.00000 1.95658 A24 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A25 1.94803 -0.00000 0.00000 -0.00000 -0.00000 1.94803 A26 1.85764 0.00000 0.00000 0.00000 0.00000 1.85764 A27 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A28 2.12566 -0.00000 0.00000 -0.00000 -0.00000 2.12566 A29 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 A30 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 A31 2.13967 -0.00000 0.00000 -0.00000 -0.00000 2.13967 A32 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A33 2.06157 0.00000 0.00000 0.00000 0.00000 2.06157 A34 2.08879 0.00000 0.00000 0.00000 0.00000 2.08879 A35 2.13195 -0.00000 0.00000 -0.00000 -0.00000 2.13195 A36 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A37 2.05453 -0.00000 0.00000 0.00000 0.00000 2.05453 A38 2.14004 0.00000 0.00000 0.00000 0.00000 2.14004 A39 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 A40 2.03362 -0.00000 0.00000 0.00000 0.00000 2.03362 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.16342 -0.00000 0.00000 -0.00000 -0.00000 2.16342 A43 2.22609 -0.00000 0.00000 -0.00000 -0.00000 2.22609 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01429 0.00000 0.00000 -0.00000 -0.00000 2.01429 A46 1.96825 -0.00000 0.00000 0.00000 0.00000 1.96825 A47 2.19335 -0.00000 0.00000 -0.00000 -0.00000 2.19335 A48 2.12024 0.00000 0.00000 -0.00000 -0.00000 2.12024 A49 1.95338 0.00000 0.00000 -0.00000 -0.00000 1.95338 A50 2.10017 0.00000 0.00000 0.00000 0.00000 2.10018 A51 2.22961 -0.00000 0.00000 -0.00000 -0.00000 2.22961 A52 1.99306 -0.00000 0.00000 0.00000 0.00000 1.99307 A53 2.10157 0.00000 0.00000 0.00000 0.00000 2.10157 A54 2.18851 -0.00000 0.00000 -0.00000 -0.00000 2.18851 A55 2.12087 -0.00000 0.00000 -0.00000 -0.00000 2.12087 A56 2.07865 0.00000 0.00000 0.00000 0.00000 2.07865 A57 2.08366 0.00000 0.00000 0.00000 0.00000 2.08366 A58 2.10324 -0.00000 0.00000 -0.00000 -0.00000 2.10324 A59 2.10828 -0.00000 0.00000 -0.00000 -0.00000 2.10828 A60 2.07165 0.00000 0.00000 0.00000 0.00000 2.07166 A61 2.08848 -0.00000 0.00000 -0.00000 -0.00000 2.08848 A62 2.09983 0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09488 -0.00000 0.00000 -0.00000 -0.00000 2.09488 A64 2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A65 2.09150 -0.00000 0.00000 -0.00000 -0.00000 2.09150 A66 2.09262 0.00000 0.00000 -0.00000 -0.00000 2.09262 A67 2.08761 -0.00000 0.00000 -0.00000 -0.00000 2.08761 A68 2.09416 0.00000 0.00000 0.00000 0.00000 2.09416 A69 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A70 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A71 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A72 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A73 3.14200 0.00000 0.00000 0.00000 0.00000 3.14200 A74 3.14125 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00594 -0.00000 0.00000 -0.00000 -0.00000 -0.00594 D2 3.08046 -0.00000 0.00000 -0.00000 -0.00000 3.08046 D3 0.00231 0.00000 0.00000 -0.00000 -0.00000 0.00231 D4 3.13793 0.00000 0.00000 -0.00001 -0.00001 3.13792 D5 -2.84931 -0.00000 0.00000 -0.00000 -0.00000 -2.84931 D6 -0.76888 -0.00000 0.00000 -0.00000 -0.00000 -0.76889 D7 1.31659 0.00000 0.00000 0.00000 0.00000 1.31659 D8 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D9 3.13666 0.00000 0.00000 0.00000 0.00000 3.13666 D10 -0.01124 -0.00000 0.00000 -0.00000 -0.00000 -0.01124 D11 3.13337 -0.00000 0.00000 -0.00000 -0.00000 3.13337 D12 -0.01275 -0.00000 0.00000 -0.00000 -0.00000 -0.01275 D13 -3.04142 -0.00000 0.00000 -0.00000 -0.00000 -3.04142 D14 0.00595 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12773 0.00000 0.00000 0.00000 0.00000 -3.12773 D16 0.01588 0.00000 0.00000 0.00000 0.00000 0.01589 D17 -3.12856 0.00000 0.00000 0.00000 0.00000 -3.12856 D18 3.03232 0.00000 0.00000 0.00000 0.00000 3.03233 D19 -0.11212 0.00000 0.00000 0.00000 0.00000 -0.11212 D20 1.76021 0.00000 0.00000 0.00000 0.00000 1.76021 D21 -0.34729 0.00000 0.00000 0.00000 0.00000 -0.34728 D22 -2.43999 0.00000 0.00000 0.00000 0.00000 -2.43999 D23 -1.24429 0.00000 0.00000 0.00000 0.00000 -1.24429 D24 2.93140 0.00000 0.00000 0.00000 0.00000 2.93140 D25 0.83869 0.00000 0.00000 0.00000 0.00000 0.83870 D26 0.00803 0.00000 0.00000 0.00000 0.00000 0.00804 D27 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1.01621 D45 0.10710 0.00000 0.00000 0.00001 0.00001 0.10711 D46 -3.02571 -0.00000 0.00000 0.00000 0.00000 -3.02570 D47 -1.94156 0.00000 0.00000 0.00001 0.00001 -1.94156 D48 1.20882 0.00000 0.00000 0.00000 0.00000 1.20882 D49 2.24751 0.00000 0.00000 0.00001 0.00001 2.24751 D50 -0.88530 0.00000 0.00000 0.00000 0.00000 -0.88530 D51 -3.08673 0.00000 0.00000 0.00000 0.00000 -3.08673 D52 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D53 -0.02846 -0.00000 0.00000 -0.00000 -0.00000 -0.02846 D54 3.05321 0.00000 0.00000 0.00000 0.00000 3.05321 D55 0.03888 -0.00000 0.00000 -0.00000 -0.00000 0.03888 D56 3.13427 0.00000 0.00000 -0.00000 -0.00000 3.13427 D57 -3.01772 -0.00000 0.00000 -0.00000 -0.00000 -3.01772 D58 0.07767 0.00000 0.00000 -0.00000 -0.00000 0.07767 D59 3.13592 -0.00000 0.00000 -0.00000 -0.00000 3.13592 D60 -0.05089 -0.00000 0.00000 0.00000 0.00000 -0.05089 D61 0.05206 -0.00000 0.00000 -0.00000 -0.00000 0.05206 D62 -3.13475 -0.00000 0.00000 0.00000 0.00000 -3.13475 D63 -3.10158 0.00000 0.00000 0.00000 0.00000 -3.10158 D64 0.08206 0.00000 0.00000 -0.00000 -0.00000 0.08206 D65 0.08592 0.00000 0.00000 -0.00000 -0.00000 0.08591 D66 -3.01363 0.00000 0.00000 -0.00000 -0.00000 -3.01363 D67 -0.03782 -0.00000 0.00000 0.00000 0.00000 -0.03782 D68 3.05958 0.00000 0.00000 0.00000 0.00000 3.05958 D69 3.05048 0.00000 0.00000 0.00000 0.00000 3.05048 D70 -0.04363 -0.00000 0.00000 0.00000 0.00000 -0.04363 D71 0.08518 0.00000 0.00000 -0.00000 -0.00000 0.08517 D72 -3.11609 -0.00000 0.00000 -0.00001 -0.00001 -3.11610 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01683 0.00000 0.00000 -0.00000 -0.00000 0.01683 D75 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00174 D76 3.13365 0.00000 0.00000 -0.00000 -0.00000 3.13365 D77 -3.13333 -0.00000 0.00000 0.00001 0.00001 -3.13332 D78 -0.00142 0.00000 0.00000 0.00001 0.00001 -0.00141 D79 -3.08877 0.00000 0.00000 0.00008 0.00008 -3.08869 D80 0.05388 0.00000 0.00000 0.00007 0.00007 0.05395 D81 0.06306 0.00000 0.00000 0.00008 0.00008 0.06314 D82 -3.07748 0.00000 0.00000 0.00008 0.00008 -3.07740 D83 -3.13849 -0.00000 0.00000 -0.00000 -0.00000 -3.13849 D84 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D85 0.00205 -0.00000 0.00000 0.00000 0.00000 0.00205 D86 -3.13504 0.00000 0.00000 0.00001 0.00001 -3.13503 D87 3.13865 -0.00000 0.00000 0.00000 0.00000 3.13865 D88 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D89 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D90 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D91 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13655 -0.00000 0.00000 -0.00001 -0.00001 3.13654 D94 -0.00379 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D97 3.13939 -0.00000 0.00000 -0.00000 -0.00000 3.13939 D98 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D106 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 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 0.000049 0.000004 NO Predicted change in Energy=-1.180234D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232971 5.345030 7.761929 2 9 0 -0.190498 7.364975 1.404105 3 9 0 2.984928 10.101591 4.850510 4 8 0 2.750439 5.900376 5.089306 5 1 0 1.807499 5.708609 5.015872 6 7 0 4.881588 6.221696 1.538586 7 7 0 4.823732 8.230818 2.567282 8 7 0 4.701904 7.230216 3.467408 9 7 0 1.897483 7.717779 8.766771 10 7 0 -0.126108 9.166915 15.928877 11 6 0 4.932433 7.573708 1.431017 12 6 0 4.726892 6.044470 2.835260 13 6 0 4.432862 7.515258 4.852072 14 6 0 2.936204 7.293471 5.171723 15 6 0 2.054724 8.057736 4.143420 16 6 0 1.276310 7.346443 3.231450 17 6 0 0.556289 8.057459 2.289037 18 6 0 0.540342 9.448901 2.264286 19 6 0 1.343776 10.158573 3.141660 20 6 0 2.091779 9.443505 4.033640 21 6 0 2.580960 7.822247 6.499323 22 6 0 2.227440 7.106036 7.620354 23 6 0 1.797216 5.503447 9.373217 24 6 0 1.660093 6.849270 9.749258 25 6 0 1.279787 7.324117 11.084757 26 6 0 1.086500 6.437883 12.147357 27 6 0 0.724834 6.907750 13.396104 28 6 0 0.552454 8.280024 13.595324 29 6 0 0.745378 9.175288 12.538744 30 6 0 1.106476 8.695440 11.294959 31 6 0 0.178055 8.769360 14.883573 32 1 0 5.059824 8.087021 0.492437 33 1 0 4.632972 5.108141 3.356892 34 1 0 1.257843 6.267798 3.199749 35 1 0 -0.142526 9.934043 1.572878 36 1 0 2.587616 8.896363 6.618275 37 1 0 1.651068 4.629207 9.985855 38 1 0 1.220149 5.374664 12.011982 39 1 0 0.576828 6.220016 14.215294 40 1 0 0.611268 10.235026 12.697878 41 1 0 1.257262 9.376953 10.471272 42 1 0 4.710497 8.546185 5.035057 43 1 0 5.017457 6.852197 5.486250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097556 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214524 0.000000 5 H 2.802507 4.447516 4.551040 0.965040 0.000000 6 N 6.820096 5.201080 5.442403 4.153632 4.669561 7 N 6.482605 5.219690 3.477661 4.011248 4.631931 8 N 5.300232 5.311401 3.620189 2.864829 3.618094 9 N 2.598499 7.661135 4.711920 4.189777 4.256067 10 N 9.320467 14.636261 11.544798 11.680800 11.610013 11 C 7.234262 5.127253 4.677168 4.576486 5.108326 12 C 5.566051 5.288919 4.853442 3.001308 3.659334 13 C 4.244605 5.769447 2.964057 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407841 1.951935 15 C 4.525942 3.608988 2.354272 2.456200 2.518072 16 C 5.044412 2.343300 3.623751 2.777733 2.479682 17 C 6.334120 1.349196 4.078959 4.160386 3.810282 18 C 7.066175 2.369977 3.618088 5.045523 4.813179 19 C 6.731103 3.630053 2.369978 4.889199 4.850761 20 C 5.542344 4.055062 1.377705 3.755267 3.872343 21 C 2.802119 5.818189 2.842038 2.389656 2.695613 22 C 1.766697 6.674970 4.149598 2.851902 2.985378 23 C 1.676672 8.421582 6.558084 4.406595 4.362185 24 C 2.557422 8.563423 6.027479 4.878976 4.871117 25 C 3.983281 9.791753 7.034749 6.335241 6.302357 26 C 4.662693 10.858531 8.382765 7.271430 7.204843 27 C 6.038253 12.035569 9.398713 8.609341 8.534541 28 C 6.742910 12.248066 9.257797 9.101989 9.044021 29 C 6.300934 11.319597 8.061176 8.380897 8.351022 30 C 4.997654 10.063860 6.858335 7.001795 6.988529 31 C 8.164958 13.557441 10.503129 10.525013 10.459198 32 H 8.267716 5.377580 5.230343 5.589802 6.057716 33 H 5.021999 5.672085 5.466396 2.678213 3.331077 34 H 4.755613 2.554570 4.517278 2.435830 1.978159 35 H 8.062653 2.575053 4.533422 6.083172 5.788877 36 H 3.747757 6.103330 2.176102 3.367520 3.652130 37 H 2.407667 9.193597 7.622200 5.176937 5.088252 38 H 4.369169 10.884775 8.760420 7.109262 7.028660 39 H 6.719698 12.885119 10.419441 9.386715 9.295454 40 H 7.134815 11.680297 8.199588 9.014189 8.996257 41 H 4.954690 9.399872 5.924769 6.578884 6.597037 42 H 4.880712 6.212795 2.330436 3.293185 4.059507 43 H 3.899183 6.636991 3.885087 2.490561 3.439895 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961772 6.874577 6.015458 0.000000 10 N 15.518757 14.279686 13.503655 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781470 14.308881 13 C 3.585227 2.425917 1.439071 4.668407 12.091641 14 C 4.258276 3.350298 2.454871 3.766078 11.340366 15 C 4.259972 3.190857 2.854705 4.638498 12.036748 16 C 4.138705 3.715837 3.435678 5.582430 12.903703 17 C 4.758300 4.280017 4.388510 6.623837 13.701890 18 C 5.457830 4.463514 4.867100 6.864468 13.683740 19 C 5.530367 4.019483 4.467484 6.156780 12.909565 20 C 4.938460 3.329322 3.468720 5.041668 12.103396 21 C 5.697680 4.545096 3.747187 2.370522 9.902164 22 C 6.694361 5.791321 4.835840 1.340661 8.877949 23 C 8.450484 7.932156 6.804228 2.298064 7.752216 24 C 8.842342 7.968567 6.989948 1.332645 6.837374 25 C 10.262440 9.269791 8.351269 2.430962 5.370098 26 C 11.269227 10.438360 9.436125 3.704618 4.818498 27 C 12.583720 11.653963 10.700470 4.843756 3.498982 28 C 12.974709 11.826409 10.995213 5.043823 2.586985 29 C 12.117567 10.814576 10.085957 4.204695 3.500366 30 C 10.749777 9.497696 8.737536 2.823695 4.818168 31 C 14.377152 13.174345 12.375904 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865740 16.320041 33 H 2.146638 3.226606 2.126069 6.599993 14.041984 34 H 3.986617 4.119347 3.586007 5.788205 13.128248 35 H 6.246952 5.343550 5.862459 7.799074 14.376490 36 H 6.182184 4.674795 4.144179 2.545855 9.701794 37 H 9.183063 8.835871 7.652646 3.329589 7.685614 38 H 11.127247 10.504560 9.411452 4.059602 5.615661 39 H 13.387678 12.560084 11.556549 5.802916 3.480617 40 H 12.604454 11.153057 10.533934 4.841951 3.481944 41 H 10.143188 8.746793 8.094945 2.463344 5.634118 42 H 4.202122 2.490420 2.046795 4.746050 11.935383 43 H 4.000006 3.233960 2.078026 4.609261 11.868557 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249277 3.197754 1.546400 0.000000 15 C 3.984046 3.592354 2.540080 1.555157 0.000000 16 C 4.081721 3.709261 3.552286 2.553961 1.394116 17 C 4.485628 4.663091 4.678777 3.815436 2.384124 18 C 4.847798 5.426174 5.058391 4.340417 2.785649 19 C 4.741971 5.335279 4.410791 3.855618 2.433616 20 C 4.282418 4.464681 3.141439 2.575060 1.390604 21 C 5.592756 4.603354 2.497442 1.472522 2.425418 22 C 6.770790 5.501936 3.562966 2.556026 3.608965 23 C 8.786018 7.184747 5.606671 4.706807 5.825932 24 C 8.968063 7.606334 5.666940 4.772797 5.748177 25 C 10.324670 9.031845 6.987472 6.140734 7.022882 26 C 11.442083 10.006117 8.098151 7.267249 8.223405 27 C 12.700815 11.326656 9.333756 8.525220 9.418239 28 C 12.948107 11.755961 9.596191 8.809802 9.573125 29 C 11.978234 10.945870 8.685514 7.912897 8.569992 30 C 10.639248 9.576093 7.346323 6.542740 7.242262 31 C 14.317995 13.163540 10.968462 10.203218 10.926078 32 H 1.077335 3.125969 4.441443 5.199539 4.728759 33 H 3.142880 1.075933 2.840743 3.308822 3.995760 34 H 4.282106 3.495286 3.790392 2.785243 2.174722 35 H 5.598796 6.358743 6.126811 5.422442 3.867315 36 H 5.844248 5.198172 2.903766 2.187073 2.666866 37 H 9.624069 7.911679 6.513324 5.650287 6.786147 38 H 11.426884 9.846731 8.134370 7.308612 8.355217 39 H 13.573560 12.114414 10.208652 9.407717 10.344276 40 H 12.357073 11.479127 9.141028 8.408393 8.944434 41 H 9.923950 9.025101 6.717570 5.936746 6.512909 42 H 3.739528 3.331359 1.083224 2.176254 2.843717 43 H 4.119797 2.786503 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550703 4.677726 4.974501 4.273517 2.991215 22 C 4.497213 5.667530 6.084635 5.491589 4.283303 23 C 6.433451 7.632070 8.226983 7.791541 6.642433 24 C 6.547999 7.637604 8.002295 7.396749 6.291637 25 C 7.853340 8.855841 9.102867 8.433921 7.407388 26 C 8.964090 10.004531 10.345995 9.747426 8.710727 27 C 10.189051 11.167684 11.419670 10.775183 9.795628 28 C 10.430984 11.308478 11.391174 10.650551 9.754436 29 C 9.500120 10.312215 10.280145 9.467319 8.615192 30 C 8.177336 9.045240 9.079718 8.286939 7.365948 31 C 11.789947 12.620310 12.642763 11.881135 11.038020 32 H 4.729231 4.848760 5.041813 5.011858 4.815543 33 H 4.036448 5.143748 6.065114 6.030920 5.070605 34 H 1.079269 2.127079 3.392539 3.892157 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948717 4.855137 4.842918 3.902200 2.688040 37 H 7.290117 8.496615 9.169831 8.804052 7.668152 38 H 8.999379 10.108104 10.586743 10.078873 8.998286 39 H 11.063587 12.066989 12.379565 11.778193 10.786661 40 H 9.919650 10.634322 10.463406 9.584557 8.825387 41 H 7.519200 8.317536 8.238554 7.371678 6.491838 42 H 4.060298 5.003691 5.087461 4.185637 2.943757 43 H 4.395974 5.619328 6.096596 5.470389 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792431 3.598290 2.551850 1.467538 0.000000 26 C 6.004179 4.716135 3.012332 2.499826 1.397100 27 C 7.200493 5.971300 4.393824 3.765317 2.413226 28 C 7.394433 6.315386 5.204325 4.250429 2.783114 29 C 6.455594 5.537948 4.960780 3.745437 2.413816 30 C 5.092613 4.157583 3.789332 2.470633 1.398124 31 C 8.773063 7.727935 6.606958 5.678413 4.211122 32 H 6.503657 7.732524 9.807534 9.938759 11.272442 33 H 4.631630 5.287275 6.662878 7.261672 8.710585 34 H 3.879965 4.602663 6.243946 6.587562 7.955478 35 H 6.012230 7.084231 9.178130 8.922917 9.965467 36 H 1.080704 2.083065 4.441432 3.854081 4.912416 37 H 4.818310 3.473109 1.077488 2.232653 2.933935 38 H 6.183194 4.826871 2.704195 2.736409 2.159553 39 H 8.131415 6.855858 5.044654 4.638416 3.393148 40 H 6.937095 6.179308 5.903193 4.610612 3.394477 41 H 4.466058 3.771743 4.062182 2.659465 2.142663 42 H 2.683857 3.863076 6.046908 5.865848 7.061309 43 H 2.811375 3.521793 5.224710 5.426337 6.748049 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423531 13.663361 13.857824 12.841818 11.519272 33 H 9.571727 10.922358 11.468957 10.768541 9.397755 34 H 8.950865 10.230312 10.612003 9.794536 8.452739 35 H 11.205055 12.235172 12.155575 11.027887 9.879930 36 H 6.234439 7.305033 7.293900 6.206738 4.909738 37 H 2.874394 4.204696 5.250113 5.291916 4.306343 38 H 1.080104 2.124025 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256095 9.406225 9.520417 8.510186 7.224792 43 H 7.745607 8.999749 9.366538 8.566509 7.241162 31 32 33 34 35 31 C 0.000000 32 H 15.211905 0.000000 33 H 12.888568 4.154640 0.000000 34 H 11.997312 5.009408 3.572253 0.000000 35 H 13.365399 5.625236 7.019788 4.248423 0.000000 36 H 8.610301 6.655279 5.400993 4.512646 5.829793 37 H 6.580143 10.663071 7.284523 6.992198 10.106258 38 H 4.566832 12.441861 9.307469 8.857458 11.472564 39 H 2.665477 14.556778 11.644461 11.036680 13.196293 40 H 2.667042 13.167246 11.389165 10.313652 11.154570 41 H 4.582822 10.756419 8.957264 7.908343 9.025031 42 H 10.843713 4.579111 3.826538 4.525507 6.120838 43 H 10.742672 5.144391 2.779159 4.438953 7.172006 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585166 2.201497 0.000000 39 H 8.301856 4.644656 2.446031 0.000000 40 H 6.531428 6.313594 4.946141 4.292323 0.000000 41 H 4.104436 4.788716 4.288762 4.944385 2.472119 42 H 2.671297 7.015213 8.421316 10.333201 8.852948 43 H 3.371086 6.043236 7.693363 9.814023 9.103055 41 42 43 41 H 0.000000 42 H 6.493646 0.000000 43 H 6.735273 1.779717 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): 0.3356624 0.0584122 0.0556086 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 2821.9890446300 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 = 2821.9538545064 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= -0.000073 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2911. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 3369 2667. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2911. Iteration 1 A^-1*A deviation from orthogonality is 1.48D-15 for 2863 2670. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.83D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001212 -0.000000258 -0.000000559 2 9 -0.000001744 0.000002881 0.000000618 3 9 0.000001051 -0.000000010 0.000000412 4 8 -0.000001622 0.000000079 -0.000000607 5 1 -0.000001774 0.000000687 -0.000000355 6 7 -0.000002477 -0.000000410 -0.000001158 7 7 -0.000000810 -0.000000632 -0.000000598 8 7 -0.000001283 -0.000000779 -0.000000862 9 7 0.000000618 -0.000000296 0.000000104 10 7 0.000003635 -0.000000762 0.000001037 11 6 -0.000001596 -0.000000455 -0.000000789 12 6 -0.000002112 -0.000000636 -0.000001106 13 6 -0.000000667 -0.000000954 -0.000000672 14 6 -0.000000692 -0.000000033 -0.000000317 15 6 -0.000000467 0.000000677 0.000000201 16 6 -0.000001198 0.000001491 0.000000211 17 6 -0.000001039 0.000002184 0.000000581 18 6 -0.000000166 0.000002169 0.000000915 19 6 0.000000549 0.000001598 0.000000846 20 6 0.000000365 0.000000700 0.000000495 21 6 0.000000032 -0.000000136 -0.000000082 22 6 -0.000000133 -0.000000245 -0.000000098 23 6 -0.000000591 -0.000000387 -0.000000458 24 6 0.000000373 -0.000000362 -0.000000029 25 6 0.000001018 -0.000000450 0.000000169 26 6 0.000000766 -0.000000608 0.000000032 27 6 0.000001419 -0.000000692 0.000000244 28 6 0.000002390 -0.000000628 0.000000632 29 6 0.000002682 -0.000000475 0.000000801 30 6 0.000001993 -0.000000412 0.000000572 31 6 0.000003070 -0.000000692 0.000000904 32 1 -0.000001544 -0.000000281 -0.000000713 33 1 -0.000002636 -0.000000718 -0.000001332 34 1 -0.000001934 0.000001503 -0.000000066 35 1 -0.000000035 0.000002820 0.000001255 36 1 0.000000752 -0.000000205 0.000000205 37 1 -0.000001026 -0.000000430 -0.000000608 38 1 0.000000024 -0.000000648 -0.000000264 39 1 0.000001224 -0.000000791 0.000000118 40 1 0.000003396 -0.000000426 0.000001111 41 1 0.000002202 -0.000000297 0.000000717 42 1 0.000000083 -0.000001183 -0.000000500 43 1 -0.000000882 -0.000001496 -0.000001009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003635 RMS 0.000001161 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 0.000000023 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 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 58 DE= -1.36D-12 DEPred=-1.18D-11 R= 1.16D-01 Trust test= 1.16D-01 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00087 0.00330 0.00505 0.00613 0.00994 Eigenvalues --- 0.01170 0.01351 0.01516 0.01618 0.01839 Eigenvalues --- 0.01867 0.01883 0.01948 0.02080 0.02118 Eigenvalues --- 0.02123 0.02158 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02235 0.02253 0.02257 0.02267 Eigenvalues --- 0.02319 0.02364 0.02479 0.02500 0.02506 Eigenvalues --- 0.02690 0.02830 0.03739 0.04688 0.05427 Eigenvalues --- 0.05554 0.06420 0.06515 0.07155 0.07408 Eigenvalues --- 0.07971 0.08363 0.09135 0.11993 0.12709 Eigenvalues --- 0.14392 0.15748 0.15896 0.15958 0.15979 Eigenvalues --- 0.16004 0.16008 0.16016 0.16064 0.16092 Eigenvalues --- 0.16139 0.16655 0.19855 0.21725 0.22092 Eigenvalues --- 0.22717 0.23017 0.23063 0.23681 0.23805 Eigenvalues --- 0.23922 0.24331 0.24749 0.24909 0.25031 Eigenvalues --- 0.25138 0.25695 0.25864 0.25973 0.26902 Eigenvalues --- 0.28494 0.29357 0.33044 0.34064 0.34737 Eigenvalues --- 0.34915 0.35393 0.35535 0.35788 0.35845 Eigenvalues --- 0.35876 0.35932 0.35953 0.36153 0.36288 Eigenvalues --- 0.36422 0.36461 0.36805 0.38282 0.40794 Eigenvalues --- 0.41278 0.41467 0.42026 0.42357 0.42969 Eigenvalues --- 0.44010 0.45438 0.45699 0.46247 0.46728 Eigenvalues --- 0.47014 0.47117 0.47570 0.47998 0.50010 Eigenvalues --- 0.50241 0.52086 0.52215 0.52572 0.53667 Eigenvalues --- 0.53835 0.54926 0.55722 0.57079 0.57846 Eigenvalues --- 0.60657 0.67329 1.28886 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-1.23522863D-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: 0.46982 0.53018 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002542 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 3.33857 -0.00000 -0.00000 -0.00000 -0.00000 3.33857 R2 3.16845 -0.00000 0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 0.00000 -0.00000 0.00000 0.00000 2.54961 R4 2.60348 0.00000 -0.00000 -0.00000 -0.00000 2.60348 R5 1.82366 0.00000 -0.00000 0.00000 0.00000 1.82366 R6 2.66043 0.00000 -0.00000 0.00000 -0.00000 2.66043 R7 2.56481 -0.00000 -0.00000 -0.00000 -0.00000 2.56481 R8 2.49036 0.00000 -0.00000 0.00000 0.00000 2.49036 R9 2.55377 -0.00000 -0.00000 -0.00000 -0.00000 2.55377 R10 2.48893 0.00000 0.00000 0.00000 0.00000 2.48893 R11 2.53972 -0.00000 0.00000 -0.00000 -0.00000 2.53972 R12 2.71945 0.00000 -0.00000 0.00000 0.00000 2.71945 R13 2.53348 -0.00000 -0.00000 -0.00000 -0.00000 2.53348 R14 2.51833 -0.00000 0.00000 0.00000 0.00000 2.51833 R15 2.19015 -0.00000 0.00000 -0.00000 -0.00000 2.19015 R16 2.03587 -0.00000 -0.00000 0.00000 -0.00000 2.03587 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92227 0.00000 -0.00000 -0.00000 -0.00000 2.92227 R19 2.04700 0.00000 -0.00000 0.00000 -0.00000 2.04700 R20 2.05588 0.00000 -0.00000 0.00000 -0.00000 2.05588 R21 2.93882 -0.00000 0.00000 -0.00000 -0.00000 2.93882 R22 2.78266 -0.00000 0.00000 -0.00000 -0.00000 2.78266 R23 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R24 2.62786 0.00000 0.00000 0.00000 0.00000 2.62786 R25 2.61310 0.00000 -0.00000 0.00000 -0.00000 2.61310 R26 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R27 2.63003 0.00000 0.00000 -0.00000 0.00000 2.63003 R28 2.61775 0.00000 0.00000 0.00000 0.00000 2.61775 R29 2.05252 0.00000 -0.00000 0.00000 0.00000 2.05252 R30 2.58171 0.00000 0.00000 -0.00000 0.00000 2.58171 R31 2.60113 0.00000 0.00000 0.00000 0.00000 2.60113 R32 2.04223 -0.00000 -0.00000 0.00000 0.00000 2.04223 R33 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R34 2.03616 -0.00000 -0.00000 0.00000 -0.00000 2.03616 R35 2.77325 0.00000 0.00000 -0.00000 0.00000 2.77325 R36 2.64014 0.00000 0.00000 -0.00000 0.00000 2.64014 R37 2.64207 0.00000 0.00000 -0.00000 0.00000 2.64207 R38 2.61230 0.00000 -0.00000 0.00000 -0.00000 2.61230 R39 2.04110 -0.00000 -0.00000 0.00000 -0.00000 2.04110 R40 2.64058 0.00000 -0.00000 -0.00000 -0.00000 2.64058 R41 2.04052 0.00000 -0.00000 0.00000 0.00000 2.04052 R42 2.64229 0.00000 -0.00000 0.00000 -0.00000 2.64229 R43 2.69855 0.00000 -0.00000 0.00000 0.00000 2.69855 R44 2.61004 0.00000 -0.00000 0.00000 -0.00000 2.61004 R45 2.04086 0.00000 0.00000 0.00000 0.00000 2.04086 R46 2.04025 -0.00000 -0.00000 0.00000 -0.00000 2.04025 A1 1.55281 -0.00000 0.00000 0.00000 0.00000 1.55281 A2 1.90712 0.00000 0.00000 -0.00000 0.00000 1.90712 A3 1.78887 -0.00000 -0.00000 0.00000 -0.00000 1.78887 A4 1.78510 -0.00000 -0.00000 0.00000 -0.00000 1.78510 A5 1.91589 0.00000 -0.00000 0.00000 0.00000 1.91589 A6 2.10724 -0.00000 -0.00000 0.00000 -0.00000 2.10724 A7 2.25339 0.00000 -0.00000 0.00000 -0.00000 2.25339 A8 1.95723 0.00000 0.00000 0.00000 0.00000 1.95723 A9 2.01034 0.00000 0.00000 -0.00000 0.00000 2.01034 A10 2.15090 -0.00000 -0.00000 -0.00000 -0.00000 2.15090 A11 2.12192 -0.00000 -0.00000 0.00000 -0.00000 2.12192 A12 1.92446 0.00000 0.00000 -0.00000 -0.00000 1.92446 A13 2.21970 -0.00000 -0.00000 0.00000 -0.00000 2.21970 A14 2.13902 0.00000 0.00000 -0.00000 0.00000 2.13902 A15 1.92989 0.00000 -0.00000 -0.00000 -0.00000 1.92989 A16 1.87877 -0.00000 0.00000 -0.00000 -0.00000 1.87877 A17 1.91740 0.00000 -0.00000 0.00000 -0.00000 1.91740 A18 1.92798 0.00000 0.00000 0.00000 0.00000 1.92798 A19 1.88826 0.00000 -0.00000 0.00000 -0.00000 1.88826 A20 1.92181 -0.00000 0.00000 -0.00000 -0.00000 1.92181 A21 1.83125 0.00000 0.00000 -0.00000 0.00000 1.83125 A22 1.95281 -0.00000 -0.00000 0.00000 -0.00000 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0.00000 0.07767 D59 3.13592 0.00000 0.00000 -0.00000 -0.00000 3.13592 D60 -0.05089 -0.00000 -0.00000 -0.00000 -0.00000 -0.05089 D61 0.05206 -0.00000 0.00000 -0.00000 -0.00000 0.05206 D62 -3.13475 -0.00000 -0.00000 -0.00000 -0.00000 -3.13475 D63 -3.10158 0.00000 -0.00000 0.00000 0.00000 -3.10158 D64 0.08206 0.00000 0.00000 0.00000 0.00000 0.08206 D65 0.08591 0.00000 0.00000 0.00000 0.00000 0.08592 D66 -3.01363 0.00000 0.00000 0.00000 0.00000 -3.01363 D67 -0.03782 -0.00000 -0.00000 -0.00000 -0.00000 -0.03782 D68 3.05958 -0.00000 -0.00000 -0.00000 -0.00000 3.05958 D69 3.05048 0.00000 -0.00000 0.00000 -0.00000 3.05048 D70 -0.04363 -0.00000 -0.00000 -0.00000 -0.00000 -0.04363 D71 0.08517 -0.00000 0.00000 -0.00000 0.00000 0.08518 D72 -3.11610 0.00000 0.00000 -0.00000 0.00000 -3.11610 D73 -3.06508 -0.00000 0.00000 -0.00000 0.00000 -3.06508 D74 0.01683 -0.00000 0.00000 -0.00000 0.00000 0.01683 D75 0.00174 0.00000 -0.00000 -0.00000 -0.00000 0.00174 D76 3.13365 -0.00000 0.00000 0.00000 0.00000 3.13365 D77 -3.13332 0.00000 -0.00000 -0.00000 -0.00000 -3.13333 D78 -0.00141 -0.00000 -0.00000 0.00000 -0.00000 -0.00141 D79 -3.08869 -0.00000 -0.00004 -0.00000 -0.00004 -3.08873 D80 0.05395 -0.00000 -0.00004 -0.00000 -0.00004 0.05392 D81 0.06314 -0.00000 -0.00004 -0.00000 -0.00004 0.06310 D82 -3.07740 -0.00000 -0.00004 -0.00000 -0.00004 -3.07744 D83 -3.13849 0.00000 0.00000 -0.00000 0.00000 -3.13849 D84 0.00762 -0.00000 -0.00000 -0.00000 -0.00000 0.00762 D85 0.00205 0.00000 -0.00000 -0.00000 -0.00000 0.00205 D86 -3.13503 -0.00000 -0.00000 -0.00000 -0.00000 -3.13503 D87 3.13865 0.00000 -0.00000 0.00000 -0.00000 3.13865 D88 -0.00152 -0.00000 -0.00000 0.00000 -0.00000 -0.00152 D89 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D90 3.14110 -0.00000 0.00000 0.00000 0.00000 3.14110 D91 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D92 -3.14097 -0.00000 -0.00000 0.00000 -0.00000 -3.14097 D93 3.13654 0.00000 0.00000 0.00000 0.00000 3.13655 D94 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00380 D95 -0.00096 0.00000 0.00000 -0.00000 0.00000 -0.00096 D96 3.14090 0.00000 -0.00000 -0.00000 -0.00000 3.14090 D97 3.13939 0.00000 0.00000 0.00000 0.00000 3.13939 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00193 D99 0.00110 0.00000 0.00000 -0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 -0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 -0.00000 0.00000 -3.14077 D102 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00012 D103 0.00035 -0.00000 -0.00000 0.00000 -0.00000 0.00035 D104 3.14051 0.00000 -0.00000 0.00000 -0.00000 3.14051 D105 -3.14053 -0.00000 -0.00000 0.00000 -0.00000 -3.14053 D106 -0.00037 0.00000 -0.00000 -0.00000 -0.00000 -0.00037 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 0.000025 0.000004 NO Predicted change in Energy=-1.091068D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232988 5.345030 7.761932 2 9 0 -0.190507 7.364957 1.404118 3 9 0 2.984920 10.101591 4.850508 4 8 0 2.750453 5.900376 5.089308 5 1 0 1.807514 5.708604 5.015877 6 7 0 4.881589 6.221706 1.538580 7 7 0 4.823725 8.230828 2.567277 8 7 0 4.701906 7.230225 3.467404 9 7 0 1.897488 7.717778 8.766771 10 7 0 -0.126121 9.166919 15.928871 11 6 0 4.932427 7.573719 1.431011 12 6 0 4.726899 6.044479 2.835256 13 6 0 4.432866 7.515266 4.852069 14 6 0 2.936210 7.293472 5.171724 15 6 0 2.054724 8.057731 4.143423 16 6 0 1.276309 7.346433 3.231456 17 6 0 0.556280 8.057445 2.289046 18 6 0 0.540327 9.448888 2.264294 19 6 0 1.343761 10.158564 3.141664 20 6 0 2.091771 9.443500 4.033641 21 6 0 2.580966 7.822247 6.499323 22 6 0 2.227450 7.106036 7.620355 23 6 0 1.797230 5.503446 9.373219 24 6 0 1.660100 6.849269 9.749259 25 6 0 1.279789 7.324117 11.084756 26 6 0 1.086457 6.437881 12.147346 27 6 0 0.724787 6.907748 13.396091 28 6 0 0.552448 8.280026 13.595321 29 6 0 0.745418 9.175293 12.538751 30 6 0 1.106519 8.695444 11.294968 31 6 0 0.178045 8.769363 14.883568 32 1 0 5.059811 8.087032 0.492431 33 1 0 4.632986 5.108150 3.356888 34 1 0 1.257847 6.267788 3.199757 35 1 0 -0.142547 9.934025 1.572889 36 1 0 2.587619 8.896363 6.618275 37 1 0 1.651087 4.629205 9.985857 38 1 0 1.220070 5.374657 12.011964 39 1 0 0.576744 6.220012 14.215273 40 1 0 0.611341 10.235034 12.697893 41 1 0 1.257341 9.376959 10.471289 42 1 0 4.710497 8.546193 5.035052 43 1 0 5.017466 6.852207 5.486244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097551 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802505 4.447515 4.551040 0.965040 0.000000 6 N 6.820099 5.201082 5.442400 4.153633 4.669561 7 N 6.482607 5.219692 3.477657 4.011247 4.631931 8 N 5.300235 5.311403 3.620187 2.864829 3.618095 9 N 2.598499 7.661127 4.711920 4.189777 4.256064 10 N 9.320468 14.636245 11.544796 11.680800 11.610010 11 C 7.234264 5.127255 4.677165 4.576486 5.108326 12 C 5.566054 5.288922 4.853440 3.001309 3.659335 13 C 4.244608 5.769448 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407840 1.951935 15 C 4.525940 3.608988 2.354272 2.456200 2.518072 16 C 5.044409 2.343300 3.623751 2.777732 2.479681 17 C 6.334116 1.349196 4.078959 4.160386 3.810282 18 C 7.066171 2.369977 3.618088 5.045523 4.813179 19 C 6.731100 3.630053 2.369978 4.889199 4.850761 20 C 5.542342 4.055062 1.377705 3.755267 3.872343 21 C 2.802119 5.818187 2.842038 2.389656 2.695613 22 C 1.766696 6.674965 4.149599 2.851902 2.985376 23 C 1.676672 8.421573 6.558084 4.406595 4.362182 24 C 2.557422 8.563414 6.027479 4.878976 4.871114 25 C 3.983282 9.791741 7.034749 6.335241 6.302354 26 C 4.662694 10.858502 8.382767 7.271430 7.204833 27 C 6.038254 12.035540 9.398714 8.609341 8.534532 28 C 6.742911 12.248051 9.257796 9.101989 9.044018 29 C 6.300935 11.319599 8.061172 8.380897 8.351025 30 C 4.997655 10.063866 6.858331 7.001795 6.988533 31 C 8.164959 13.557425 10.503128 10.525013 10.459194 32 H 8.267717 5.377583 5.230339 5.589802 6.057716 33 H 5.022003 5.672087 5.466395 2.678215 3.331079 34 H 4.755609 2.554570 4.517278 2.435830 1.978158 35 H 8.062648 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103329 2.176103 3.367520 3.652130 37 H 2.407666 9.193588 7.622200 5.176936 5.088249 38 H 4.369171 10.884733 8.760425 7.109262 7.028644 39 H 6.719699 12.885080 10.419443 9.386715 9.295441 40 H 7.134815 11.680310 8.199582 9.014190 8.996264 41 H 4.954690 9.399894 5.924762 6.578885 6.597048 42 H 4.880714 6.212797 2.330436 3.293185 4.059507 43 H 3.899187 6.636991 3.885086 2.490561 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961773 6.874577 6.015460 0.000000 10 N 15.518759 14.279686 13.503658 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781472 14.308885 13 C 3.585227 2.425917 1.439071 4.668410 12.091645 14 C 4.258276 3.350297 2.454870 3.766078 11.340365 15 C 4.259972 3.190857 2.854705 4.638495 12.036742 16 C 4.138706 3.715838 3.435679 5.582425 12.903694 17 C 4.758302 4.280018 4.388512 6.623831 13.701876 18 C 5.457831 4.463515 4.867101 6.864461 13.683724 19 C 5.530367 4.019482 4.467484 6.156775 12.909553 20 C 4.938458 3.329320 3.468720 5.041665 12.103389 21 C 5.697680 4.545095 3.747187 2.370522 9.902163 22 C 6.694362 5.791321 4.835842 1.340661 8.877948 23 C 8.450487 7.932158 6.804232 2.298064 7.752218 24 C 8.842345 7.968569 6.989951 1.332645 6.837375 25 C 10.262443 9.269793 8.351273 2.430962 5.370098 26 C 11.269236 10.438370 9.436137 3.704618 4.818498 27 C 12.583728 11.653971 10.700481 4.843757 3.498982 28 C 12.974711 11.826410 10.995216 5.043823 2.586985 29 C 12.117563 10.814569 10.085952 4.204693 3.500366 30 C 10.749773 9.497688 8.737530 2.823693 4.818168 31 C 14.377155 13.174346 12.375907 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865739 16.320040 33 H 2.146638 3.226606 2.126069 6.599996 14.041989 34 H 3.986620 4.119349 3.586009 5.788200 13.128239 35 H 6.246954 5.343552 5.862461 7.799066 14.376471 36 H 6.182183 4.674793 4.144178 2.545855 9.701793 37 H 9.183065 8.835873 7.652649 3.329590 7.685618 38 H 11.127263 10.504578 9.411473 4.059604 5.615660 39 H 13.387690 12.560097 11.556565 5.802917 3.480617 40 H 12.604446 11.153044 10.533922 4.841949 3.481945 41 H 10.143179 8.746778 8.094931 2.463341 5.634118 42 H 4.202122 2.490420 2.046795 4.746052 11.935386 43 H 4.000006 3.233961 2.078026 4.609266 11.868565 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249276 3.197754 1.546399 0.000000 15 C 3.984046 3.592354 2.540080 1.555157 0.000000 16 C 4.081722 3.709263 3.552287 2.553961 1.394116 17 C 4.485629 4.663093 4.678778 3.815436 2.384124 18 C 4.847799 5.426175 5.058392 4.340417 2.785649 19 C 4.741970 5.335279 4.410792 3.855618 2.433616 20 C 4.282416 4.464680 3.141439 2.575060 1.390604 21 C 5.592756 4.603355 2.497442 1.472522 2.425417 22 C 6.770790 5.501938 3.562968 2.556026 3.608963 23 C 8.786020 7.184751 5.606675 4.706807 5.825928 24 C 8.968065 7.606338 5.666944 4.772798 5.748173 25 C 10.324672 9.031849 6.987476 6.140734 7.022878 26 C 11.442091 10.006129 8.098166 7.267251 8.223396 27 C 12.700822 11.326667 9.333769 8.525221 9.418230 28 C 12.948108 11.755965 9.596195 8.809801 9.573119 29 C 11.978229 10.945867 8.685508 7.912895 8.569991 30 C 10.639242 9.576090 7.346316 6.542738 7.242262 31 C 14.317995 13.163544 10.968466 10.203218 10.926072 32 H 1.077335 3.125969 4.441443 5.199538 4.728758 33 H 3.142880 1.075933 2.840743 3.308823 3.995761 34 H 4.282108 3.495289 3.790393 2.785244 2.174722 35 H 5.598798 6.358745 6.126812 5.422442 3.867315 36 H 5.844246 5.198172 2.903765 2.187073 2.666865 37 H 9.624071 7.911683 6.513327 5.650287 6.786144 38 H 11.426899 9.846750 8.134394 7.308616 8.355205 39 H 13.573571 12.114429 10.208671 9.407719 10.344264 40 H 12.357062 11.479119 9.141015 8.408390 8.944436 41 H 9.923938 9.025091 6.717552 5.936743 6.512915 42 H 3.739528 3.331358 1.083224 2.176254 2.843717 43 H 4.119797 2.786502 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550702 4.677724 4.974499 4.273515 2.991215 22 C 4.497210 5.667526 6.084631 5.491585 4.283301 23 C 6.433445 7.632062 8.226976 7.791536 6.642430 24 C 6.547993 7.637596 8.002287 7.396743 6.291634 25 C 7.853332 8.855831 9.102857 8.433913 7.407383 26 C 8.964073 10.004507 10.345972 9.747410 8.710719 27 C 10.189034 11.167660 11.419646 10.775166 9.795619 28 C 10.430976 11.308466 11.391161 10.650541 9.754430 29 C 9.500121 10.312216 10.280145 9.467316 8.615190 30 C 8.177339 9.045244 9.079720 8.286940 7.365947 31 C 11.789937 12.620296 12.642748 11.881123 11.038013 32 H 4.729232 4.848761 5.041814 5.011857 4.815541 33 H 4.036450 5.143750 6.065116 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948716 4.855135 4.842916 3.902199 2.688039 37 H 7.290111 8.496607 9.169823 8.804046 7.668149 38 H 8.999354 10.108071 10.586711 10.078853 8.998276 39 H 11.063564 12.066958 12.379534 11.778171 10.786650 40 H 9.919658 10.634331 10.463414 9.584560 8.825387 41 H 7.519213 8.317554 8.238570 7.371687 6.491842 42 H 4.060299 5.003693 5.087463 4.185639 2.943758 43 H 4.395974 5.619329 6.096596 5.470390 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792430 3.598290 2.551851 1.467538 0.000000 26 C 6.004181 4.716136 3.012332 2.499826 1.397100 27 C 7.200494 5.971301 4.393825 3.765318 2.413226 28 C 7.394432 6.315386 5.204327 4.250429 2.783114 29 C 6.455591 5.537947 4.960782 3.745437 2.413816 30 C 5.092610 4.157581 3.789334 2.470634 1.398124 31 C 8.773062 7.727935 6.606960 5.678414 4.211122 32 H 6.503655 7.732524 9.807536 9.938760 11.272442 33 H 4.631631 5.287278 6.662884 7.261677 8.710590 34 H 3.879964 4.602660 6.243940 6.587556 7.955471 35 H 6.012228 7.084226 9.178121 8.922907 9.965454 36 H 1.080704 2.083065 4.441432 3.854082 4.912416 37 H 4.818310 3.473108 1.077488 2.232654 2.933937 38 H 6.183198 4.826874 2.704195 2.736410 2.159553 39 H 8.131417 6.855859 5.044654 4.638417 3.393148 40 H 6.937091 6.179306 5.903195 4.610612 3.394477 41 H 4.466053 3.771741 4.062184 2.659465 2.142663 42 H 2.683857 3.863078 6.046911 5.865852 7.061313 43 H 2.811376 3.521796 5.224716 5.426344 6.748056 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423538 13.663366 13.857824 12.841812 11.519266 33 H 9.571740 10.922371 11.468962 10.768540 9.397753 34 H 8.950847 10.230295 10.611995 9.794538 8.452742 35 H 11.205026 12.235143 12.155558 11.027886 9.879932 36 H 6.234441 7.305034 7.293899 6.206734 4.909734 37 H 2.874395 4.204698 5.250117 5.291920 4.306347 38 H 1.080104 2.124024 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256111 9.406240 9.520421 8.510177 7.224782 43 H 7.745630 8.999770 9.366545 8.566503 7.241153 31 32 33 34 35 31 C 0.000000 32 H 15.211905 0.000000 33 H 12.888574 4.154640 0.000000 34 H 11.997304 5.009410 3.572256 0.000000 35 H 13.365380 5.625238 7.019789 4.248423 0.000000 36 H 8.610299 6.655277 5.400994 4.512645 5.829791 37 H 6.580147 10.663072 7.284528 6.992192 10.106249 38 H 4.566832 12.441874 9.307490 8.857432 11.472525 39 H 2.665477 14.556787 11.644478 11.036656 13.196255 40 H 2.667042 13.167236 11.389159 10.313660 11.154580 41 H 4.582822 10.756407 8.957255 7.908358 9.025050 42 H 10.843716 4.579111 3.826537 4.525509 6.120840 43 H 10.742680 5.144391 2.779158 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585171 2.201495 0.000000 39 H 8.301859 4.644657 2.446030 0.000000 40 H 6.531422 6.313598 4.946141 4.292323 0.000000 41 H 4.104428 4.788720 4.288762 4.944385 2.472119 42 H 2.671296 7.015216 8.421343 10.333222 8.852931 43 H 3.371087 6.043241 7.693399 9.814053 9.103040 41 42 43 41 H 0.000000 42 H 6.493622 0.000000 43 H 6.735249 1.779717 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): 0.3356620 0.0584122 0.0556087 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 2821.9891783314 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 = 2821.9539882081 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 567. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2061 304. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 567. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3169 985. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.53D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001202 -0.000000261 -0.000000592 2 9 -0.000001742 0.000002890 0.000000625 3 9 0.000001005 -0.000000039 0.000000365 4 8 -0.000001623 0.000000067 -0.000000591 5 1 -0.000001759 0.000000704 -0.000000362 6 7 -0.000002439 -0.000000433 -0.000001122 7 7 -0.000000844 -0.000000633 -0.000000618 8 7 -0.000001227 -0.000000793 -0.000000823 9 7 0.000000623 -0.000000287 0.000000114 10 7 0.000003632 -0.000000755 0.000001069 11 6 -0.000001598 -0.000000422 -0.000000804 12 6 -0.000002183 -0.000000652 -0.000001131 13 6 -0.000000642 -0.000000953 -0.000000669 14 6 -0.000000696 -0.000000084 -0.000000291 15 6 -0.000000505 0.000000798 0.000000135 16 6 -0.000001226 0.000001487 0.000000194 17 6 -0.000001036 0.000002175 0.000000585 18 6 -0.000000140 0.000002213 0.000000933 19 6 0.000000591 0.000001434 0.000000900 20 6 0.000000378 0.000000785 0.000000493 21 6 0.000000034 -0.000000162 -0.000000060 22 6 -0.000000104 -0.000000212 -0.000000152 23 6 -0.000000640 -0.000000371 -0.000000400 24 6 0.000000344 -0.000000381 -0.000000028 25 6 0.000001039 -0.000000470 0.000000188 26 6 0.000000777 -0.000000602 0.000000030 27 6 0.000001442 -0.000000663 0.000000251 28 6 0.000002382 -0.000000608 0.000000644 29 6 0.000002649 -0.000000494 0.000000821 30 6 0.000001978 -0.000000403 0.000000591 31 6 0.000003086 -0.000000714 0.000000825 32 1 -0.000001537 -0.000000279 -0.000000717 33 1 -0.000002634 -0.000000710 -0.000001333 34 1 -0.000001930 0.000001504 -0.000000067 35 1 -0.000000035 0.000002820 0.000001245 36 1 0.000000761 -0.000000204 0.000000201 37 1 -0.000001023 -0.000000437 -0.000000586 38 1 0.000000051 -0.000000658 -0.000000276 39 1 0.000001237 -0.000000789 0.000000119 40 1 0.000003386 -0.000000440 0.000001103 41 1 0.000002185 -0.000000297 0.000000702 42 1 0.000000076 -0.000001181 -0.000000501 43 1 -0.000000890 -0.000001491 -0.000001012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003632 RMS 0.000001160 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 0.000000008 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 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 59 DE= 1.46D-11 DEPred=-1.09D-11 R=-1.33D+00 Trust test=-1.33D+00 RLast= 8.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00088 0.00352 0.00511 0.00611 0.00983 Eigenvalues --- 0.01171 0.01352 0.01509 0.01619 0.01839 Eigenvalues --- 0.01868 0.01878 0.01957 0.02079 0.02118 Eigenvalues --- 0.02123 0.02151 0.02183 0.02188 0.02223 Eigenvalues --- 0.02226 0.02234 0.02253 0.02256 0.02266 Eigenvalues --- 0.02317 0.02367 0.02478 0.02498 0.02505 Eigenvalues --- 0.02691 0.02834 0.03736 0.04685 0.05422 Eigenvalues --- 0.05554 0.06428 0.06505 0.07154 0.07363 Eigenvalues --- 0.07967 0.08360 0.09131 0.11936 0.12690 Eigenvalues --- 0.14247 0.15743 0.15892 0.15957 0.15976 Eigenvalues --- 0.16004 0.16007 0.16015 0.16061 0.16089 Eigenvalues --- 0.16139 0.16653 0.19887 0.21668 0.22083 Eigenvalues --- 0.22707 0.23017 0.23055 0.23682 0.23808 Eigenvalues --- 0.23904 0.24309 0.24749 0.24905 0.25029 Eigenvalues --- 0.25134 0.25693 0.25863 0.25972 0.26918 Eigenvalues --- 0.28493 0.29371 0.33044 0.34006 0.34726 Eigenvalues --- 0.34916 0.35397 0.35533 0.35788 0.35846 Eigenvalues --- 0.35877 0.35932 0.35953 0.36151 0.36289 Eigenvalues --- 0.36425 0.36455 0.36805 0.38282 0.40786 Eigenvalues --- 0.41269 0.41443 0.41916 0.42309 0.42969 Eigenvalues --- 0.44006 0.45439 0.45663 0.46244 0.46723 Eigenvalues --- 0.46999 0.47119 0.47572 0.47958 0.50024 Eigenvalues --- 0.50237 0.51955 0.52220 0.52571 0.53635 Eigenvalues --- 0.53867 0.54904 0.55715 0.57084 0.57858 Eigenvalues --- 0.60667 0.67279 1.28885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-1.29069430D-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= 8.75825355D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001856 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 3.33857 0.00000 0.00000 0.00000 0.00000 3.33857 R2 3.16845 0.00000 0.00000 0.00000 0.00000 3.16845 R3 2.54961 0.00000 0.00000 0.00000 0.00000 2.54961 R4 2.60348 -0.00000 0.00000 -0.00000 -0.00000 2.60348 R5 1.82366 -0.00000 0.00000 -0.00000 -0.00000 1.82366 R6 2.66043 0.00000 0.00000 0.00000 0.00000 2.66043 R7 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R8 2.49036 -0.00000 0.00000 -0.00000 -0.00000 2.49036 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48893 -0.00000 0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 0.00000 0.00000 0.00000 0.00000 2.53972 R12 2.71945 0.00000 0.00000 -0.00000 -0.00000 2.71945 R13 2.53348 0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.51833 0.00000 0.00000 -0.00000 -0.00000 2.51833 R15 2.19015 0.00000 0.00000 0.00000 0.00000 2.19015 R16 2.03587 0.00000 0.00000 0.00000 0.00000 2.03587 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92227 -0.00000 0.00000 0.00000 0.00000 2.92227 R19 2.04700 -0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05588 -0.00000 0.00000 0.00000 0.00000 2.05588 R21 2.93882 0.00000 0.00000 0.00000 0.00000 2.93882 R22 2.78266 0.00000 0.00000 0.00000 0.00000 2.78266 R23 2.63450 0.00000 0.00000 -0.00000 -0.00000 2.63450 R24 2.62786 -0.00000 0.00000 -0.00000 -0.00000 2.62786 R25 2.61310 -0.00000 0.00000 0.00000 0.00000 2.61310 R26 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R27 2.63003 0.00000 0.00000 -0.00000 -0.00000 2.63003 R28 2.61775 0.00000 0.00000 0.00000 0.00000 2.61775 R29 2.05252 0.00000 0.00000 0.00000 0.00000 2.05252 R30 2.58171 -0.00000 0.00000 -0.00000 -0.00000 2.58171 R31 2.60113 -0.00000 0.00000 -0.00000 -0.00000 2.60113 R32 2.04223 -0.00000 0.00000 -0.00000 -0.00000 2.04223 R33 2.65333 0.00000 0.00000 -0.00000 -0.00000 2.65333 R34 2.03616 0.00000 0.00000 0.00000 0.00000 2.03616 R35 2.77325 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2.25339 A8 1.95723 0.00000 0.00000 -0.00000 -0.00000 1.95723 A9 2.01034 0.00000 0.00000 -0.00000 -0.00000 2.01034 A10 2.15090 -0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 0.00000 0.00000 0.00000 0.00000 2.12192 A12 1.92446 0.00000 0.00000 -0.00000 -0.00000 1.92446 A13 2.21970 0.00000 0.00000 0.00000 0.00000 2.21970 A14 2.13902 -0.00000 0.00000 -0.00000 -0.00000 2.13902 A15 1.92989 -0.00000 0.00000 0.00000 0.00000 1.92989 A16 1.87877 0.00000 0.00000 -0.00000 -0.00000 1.87877 A17 1.91740 -0.00000 0.00000 0.00000 0.00000 1.91740 A18 1.92798 0.00000 0.00000 -0.00000 -0.00000 1.92798 A19 1.88826 -0.00000 0.00000 0.00000 0.00000 1.88826 A20 1.92181 0.00000 0.00000 0.00000 0.00000 1.92181 A21 1.83125 -0.00000 0.00000 -0.00000 -0.00000 1.83125 A22 1.95281 0.00000 0.00000 0.00000 0.00000 1.95281 A23 1.95658 -0.00000 0.00000 -0.00000 -0.00000 1.95658 A24 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A25 1.94803 0.00000 0.00000 -0.00000 -0.00000 1.94803 A26 1.85764 0.00000 0.00000 0.00000 0.00000 1.85764 A27 2.09242 0.00000 0.00000 -0.00000 -0.00000 2.09242 A28 2.12566 -0.00000 0.00000 -0.00000 -0.00000 2.12566 A29 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 A30 2.06487 -0.00000 0.00000 0.00000 0.00000 2.06487 A31 2.13967 0.00000 0.00000 -0.00000 -0.00000 2.13967 A32 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A33 2.06157 0.00000 0.00000 0.00000 0.00000 2.06157 A34 2.08879 0.00000 0.00000 0.00000 0.00000 2.08879 A35 2.13195 -0.00000 0.00000 -0.00000 -0.00000 2.13195 A36 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A37 2.05453 0.00000 0.00000 0.00000 0.00000 2.05453 A38 2.14004 0.00000 0.00000 0.00000 0.00000 2.14004 A39 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 A40 2.03362 -0.00000 0.00000 0.00000 0.00000 2.03362 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.16342 -0.00000 0.00000 -0.00000 -0.00000 2.16342 A43 2.22609 -0.00000 0.00000 -0.00000 -0.00000 2.22609 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01429 0.00000 0.00000 0.00000 0.00000 2.01429 A46 1.96825 -0.00000 0.00000 0.00000 0.00000 1.96825 A47 2.19335 -0.00000 0.00000 -0.00000 -0.00000 2.19335 A48 2.12024 0.00000 0.00000 -0.00000 -0.00000 2.12024 A49 1.95338 -0.00000 0.00000 -0.00000 -0.00000 1.95338 A50 2.10018 -0.00000 0.00000 0.00000 0.00000 2.10018 A51 2.22961 0.00000 0.00000 -0.00000 -0.00000 2.22961 A52 1.99306 -0.00000 0.00000 0.00000 0.00000 1.99306 A53 2.10157 0.00000 0.00000 0.00000 0.00000 2.10157 A54 2.18851 -0.00000 0.00000 -0.00000 -0.00000 2.18851 A55 2.12087 0.00000 0.00000 -0.00000 -0.00000 2.12087 A56 2.07865 0.00000 0.00000 0.00000 0.00000 2.07865 A57 2.08366 -0.00000 0.00000 0.00000 0.00000 2.08366 A58 2.10324 -0.00000 0.00000 -0.00000 -0.00000 2.10324 A59 2.10828 0.00000 0.00000 -0.00000 -0.00000 2.10828 A60 2.07165 0.00000 0.00000 0.00000 0.00000 2.07166 A61 2.08848 0.00000 0.00000 -0.00000 -0.00000 2.08848 A62 2.09983 -0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09488 0.00000 0.00000 -0.00000 -0.00000 2.09488 A64 2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A65 2.09150 -0.00000 0.00000 -0.00000 -0.00000 2.09150 A66 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A67 2.08761 0.00000 0.00000 -0.00000 -0.00000 2.08761 A68 2.09416 0.00000 0.00000 0.00000 0.00000 2.09416 A69 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A70 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A71 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A73 3.14200 -0.00000 0.00000 0.00000 0.00000 3.14200 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00594 -0.00000 0.00000 -0.00000 -0.00000 -0.00594 D2 3.08046 -0.00000 0.00000 -0.00000 -0.00000 3.08046 D3 0.00231 0.00000 0.00000 -0.00000 -0.00000 0.00231 D4 3.13792 0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.84931 0.00000 0.00000 -0.00000 -0.00000 -2.84931 D6 -0.76889 -0.00000 0.00000 -0.00000 -0.00000 -0.76889 D7 1.31659 0.00000 0.00000 0.00000 0.00000 1.31659 D8 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D9 3.13666 -0.00000 0.00000 -0.00000 -0.00000 3.13666 D10 -0.01124 -0.00000 0.00000 -0.00000 -0.00000 -0.01124 D11 3.13337 -0.00000 0.00000 -0.00000 -0.00000 3.13337 D12 -0.01275 -0.00000 0.00000 -0.00000 -0.00000 -0.01275 D13 -3.04142 -0.00000 0.00000 -0.00000 -0.00000 -3.04142 D14 0.00595 0.00000 0.00000 -0.00000 -0.00000 0.00595 D15 -3.12773 0.00000 0.00000 0.00000 0.00000 -3.12773 D16 0.01589 0.00000 0.00000 0.00000 0.00000 0.01589 D17 -3.12856 0.00000 0.00000 0.00000 0.00000 -3.12856 D18 3.03232 0.00000 0.00000 0.00000 0.00000 3.03233 D19 -0.11212 0.00000 0.00000 0.00000 0.00000 -0.11212 D20 1.76021 0.00000 0.00000 0.00000 0.00000 1.76021 D21 -0.34729 0.00000 0.00000 0.00000 0.00000 -0.34728 D22 -2.43999 -0.00000 0.00000 0.00000 0.00000 -2.43999 D23 -1.24429 0.00000 0.00000 0.00000 0.00000 -1.24429 D24 2.93140 0.00000 0.00000 0.00000 0.00000 2.93140 D25 0.83869 -0.00000 0.00000 0.00000 0.00000 0.83870 D26 0.00804 0.00000 0.00000 0.00000 0.00000 0.00804 D27 -3.08098 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0.10710 0.00000 0.00000 0.00000 0.00000 0.10711 D46 -3.02570 0.00000 0.00000 0.00000 0.00000 -3.02570 D47 -1.94156 0.00000 0.00000 0.00000 0.00000 -1.94156 D48 1.20882 0.00000 0.00000 0.00000 0.00000 1.20882 D49 2.24751 0.00000 0.00000 0.00000 0.00000 2.24751 D50 -0.88530 0.00000 0.00000 0.00000 0.00000 -0.88530 D51 -3.08673 0.00000 0.00000 0.00000 0.00000 -3.08673 D52 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D53 -0.02846 0.00000 0.00000 0.00000 0.00000 -0.02846 D54 3.05321 -0.00000 0.00000 -0.00000 -0.00000 3.05321 D55 0.03888 -0.00000 0.00000 -0.00000 -0.00000 0.03888 D56 3.13427 -0.00000 0.00000 -0.00000 -0.00000 3.13427 D57 -3.01772 0.00000 0.00000 -0.00000 -0.00000 -3.01772 D58 0.07767 -0.00000 0.00000 -0.00000 -0.00000 0.07767 D59 3.13592 -0.00000 0.00000 0.00000 0.00000 3.13592 D60 -0.05089 0.00000 0.00000 0.00000 0.00000 -0.05089 D61 0.05206 0.00000 0.00000 0.00000 0.00000 0.05206 D62 -3.13475 0.00000 0.00000 0.00000 0.00000 -3.13475 D63 -3.10158 -0.00000 0.00000 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D82 -3.07744 0.00000 0.00000 0.00003 0.00003 -3.07741 D83 -3.13849 -0.00000 0.00000 -0.00000 -0.00000 -3.13849 D84 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D85 0.00205 -0.00000 0.00000 0.00000 0.00000 0.00205 D86 -3.13503 0.00000 0.00000 0.00000 0.00000 -3.13503 D87 3.13865 -0.00000 0.00000 0.00000 0.00000 3.13865 D88 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D89 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D90 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D91 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D94 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D97 3.13939 -0.00000 0.00000 -0.00000 -0.00000 3.13939 D98 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D106 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.691554D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232976 5.345030 7.761930 2 9 0 -0.190501 7.364970 1.404109 3 9 0 2.984926 10.101590 4.850510 4 8 0 2.750443 5.900376 5.089307 5 1 0 1.807503 5.708608 5.015874 6 7 0 4.881588 6.221699 1.538584 7 7 0 4.823730 8.230820 2.567280 8 7 0 4.701905 7.230219 3.467407 9 7 0 1.897485 7.717779 8.766771 10 7 0 -0.126112 9.166917 15.928875 11 6 0 4.932432 7.573711 1.431015 12 6 0 4.726894 6.044472 2.835259 13 6 0 4.432863 7.515260 4.852071 14 6 0 2.936206 7.293471 5.171723 15 6 0 2.054724 8.057735 4.143421 16 6 0 1.276309 7.346440 3.231452 17 6 0 0.556286 8.057456 2.289040 18 6 0 0.540338 9.448898 2.264289 19 6 0 1.343772 10.158570 3.141661 20 6 0 2.091777 9.443504 4.033640 21 6 0 2.580962 7.822246 6.499323 22 6 0 2.227443 7.106036 7.620354 23 6 0 1.797220 5.503446 9.373218 24 6 0 1.660095 6.849270 9.749258 25 6 0 1.279788 7.324116 11.084756 26 6 0 1.086489 6.437883 12.147354 27 6 0 0.724821 6.907749 13.396100 28 6 0 0.552452 8.280025 13.595323 29 6 0 0.745388 9.175289 12.538745 30 6 0 1.106488 8.695441 11.294961 31 6 0 0.178052 8.769361 14.883572 32 1 0 5.059820 8.087024 0.492435 33 1 0 4.632976 5.108143 3.356890 34 1 0 1.257844 6.267795 3.199752 35 1 0 -0.142532 9.934039 1.572882 36 1 0 2.587617 8.896363 6.618275 37 1 0 1.651074 4.629206 9.985855 38 1 0 1.220127 5.374662 12.011977 39 1 0 0.576805 6.220015 14.215289 40 1 0 0.611287 10.235028 12.697882 41 1 0 1.257283 9.376954 10.471276 42 1 0 4.710497 8.546187 5.035056 43 1 0 5.017460 6.852200 5.486248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097555 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802506 4.447516 4.551040 0.965040 0.000000 6 N 6.820097 5.201081 5.442402 4.153632 4.669561 7 N 6.482606 5.219691 3.477660 4.011248 4.631931 8 N 5.300233 5.311402 3.620188 2.864829 3.618094 9 N 2.598499 7.661132 4.711920 4.189777 4.256066 10 N 9.320468 14.636256 11.544797 11.680800 11.610012 11 C 7.234263 5.127254 4.677167 4.576486 5.108326 12 C 5.566052 5.288920 4.853441 3.001309 3.659334 13 C 4.244606 5.769448 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407841 1.951935 15 C 4.525941 3.608988 2.354272 2.456200 2.518072 16 C 5.044411 2.343301 3.623751 2.777732 2.479682 17 C 6.334119 1.349196 4.078959 4.160386 3.810282 18 C 7.066174 2.369977 3.618088 5.045523 4.813179 19 C 6.731102 3.630053 2.369978 4.889199 4.850761 20 C 5.542343 4.055062 1.377704 3.755267 3.872343 21 C 2.802119 5.818188 2.842038 2.389656 2.695613 22 C 1.766697 6.674969 4.149598 2.851902 2.985377 23 C 1.676672 8.421579 6.558084 4.406595 4.362184 24 C 2.557422 8.563420 6.027479 4.878976 4.871116 25 C 3.983281 9.791749 7.034749 6.335241 6.302356 26 C 4.662694 10.858523 8.382766 7.271430 7.204840 27 C 6.038253 12.035560 9.398713 8.609341 8.534538 28 C 6.742910 12.248061 9.257796 9.101989 9.044020 29 C 6.300935 11.319597 8.061174 8.380897 8.351022 30 C 4.997654 10.063861 6.858334 7.001795 6.988529 31 C 8.164958 13.557435 10.503129 10.525013 10.459196 32 H 8.267716 5.377582 5.230342 5.589802 6.057716 33 H 5.022000 5.672085 5.466395 2.678214 3.331077 34 H 4.755612 2.554570 4.517278 2.435830 1.978159 35 H 8.062652 2.575053 4.533422 6.083172 5.788877 36 H 3.747757 6.103329 2.176102 3.367520 3.652130 37 H 2.407667 9.193594 7.622200 5.176937 5.088251 38 H 4.369170 10.884763 8.760422 7.109262 7.028656 39 H 6.719698 12.885108 10.419441 9.386715 9.295450 40 H 7.134815 11.680299 8.199586 9.014189 8.996258 41 H 4.954690 9.399877 5.924767 6.578884 6.597039 42 H 4.880713 6.212795 2.330436 3.293185 4.059507 43 H 3.899184 6.636991 3.885086 2.490561 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961772 6.874577 6.015459 0.000000 10 N 15.518758 14.279686 13.503656 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781471 14.308882 13 C 3.585227 2.425917 1.439071 4.668408 12.091642 14 C 4.258276 3.350298 2.454870 3.766078 11.340366 15 C 4.259972 3.190858 2.854705 4.638497 12.036746 16 C 4.138705 3.715837 3.435679 5.582429 12.903700 17 C 4.758301 4.280018 4.388511 6.623835 13.701885 18 C 5.457830 4.463515 4.867101 6.864466 13.683734 19 C 5.530367 4.019483 4.467484 6.156778 12.909561 20 C 4.938459 3.329321 3.468720 5.041667 12.103394 21 C 5.697680 4.545096 3.747187 2.370522 9.902164 22 C 6.694361 5.791321 4.835840 1.340661 8.877948 23 C 8.450485 7.932157 6.804229 2.298064 7.752217 24 C 8.842343 7.968568 6.989949 1.332645 6.837374 25 C 10.262441 9.269792 8.351270 2.430962 5.370098 26 C 11.269229 10.438363 9.436128 3.704618 4.818498 27 C 12.583722 11.653965 10.700473 4.843756 3.498982 28 C 12.974709 11.826410 10.995214 5.043823 2.586985 29 C 12.117566 10.814574 10.085956 4.204694 3.500366 30 C 10.749776 9.497694 8.737535 2.823694 4.818168 31 C 14.377153 13.174346 12.375905 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865740 16.320041 33 H 2.146638 3.226606 2.126069 6.599994 14.041985 34 H 3.986618 4.119348 3.586008 5.788203 13.128245 35 H 6.246953 5.343551 5.862460 7.799071 14.376484 36 H 6.182183 4.674795 4.144179 2.545855 9.701794 37 H 9.183064 8.835872 7.652647 3.329589 7.685616 38 H 11.127252 10.504565 9.411458 4.059603 5.615660 39 H 13.387681 12.560088 11.556553 5.802916 3.480617 40 H 12.604452 11.153054 10.533931 4.841950 3.481944 41 H 10.143186 8.746789 8.094941 2.463343 5.634118 42 H 4.202122 2.490420 2.046795 4.746051 11.935384 43 H 4.000006 3.233960 2.078026 4.609262 11.868559 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513405 0.000000 14 C 4.249276 3.197754 1.546400 0.000000 15 C 3.984046 3.592354 2.540080 1.555157 0.000000 16 C 4.081722 3.709262 3.552287 2.553961 1.394116 17 C 4.485629 4.663092 4.678777 3.815436 2.384124 18 C 4.847799 5.426174 5.058392 4.340417 2.785649 19 C 4.741971 5.335279 4.410791 3.855618 2.433616 20 C 4.282418 4.464681 3.141439 2.575060 1.390604 21 C 5.592756 4.603354 2.497442 1.472522 2.425418 22 C 6.770790 5.501937 3.562967 2.556026 3.608965 23 C 8.786019 7.184748 5.606672 4.706807 5.825931 24 C 8.968064 7.606336 5.666941 4.772798 5.748176 25 C 10.324671 9.031846 6.987474 6.140734 7.022881 26 C 11.442085 10.006121 8.098155 7.267249 8.223402 27 C 12.700817 11.326659 9.333760 8.525220 9.418236 28 C 12.948107 11.755962 9.596193 8.809801 9.573123 29 C 11.978233 10.945869 8.685513 7.912897 8.569991 30 C 10.639246 9.576093 7.346321 6.542739 7.242261 31 C 14.317995 13.163541 10.968463 10.203218 10.926076 32 H 1.077335 3.125969 4.441443 5.199539 4.728759 33 H 3.142880 1.075933 2.840743 3.308822 3.995760 34 H 4.282107 3.495287 3.790392 2.785243 2.174722 35 H 5.598797 6.358744 6.126811 5.422442 3.867315 36 H 5.844247 5.198172 2.903766 2.187073 2.666866 37 H 9.624069 7.911680 6.513325 5.650287 6.786146 38 H 11.426888 9.846737 8.134377 7.308613 8.355214 39 H 13.573563 12.114418 10.208657 9.407718 10.344272 40 H 12.357070 11.479125 9.141024 8.408392 8.944434 41 H 9.923947 9.025098 6.717565 5.936745 6.512910 42 H 3.739528 3.331359 1.083224 2.176254 2.843717 43 H 4.119797 2.786503 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550703 4.677726 4.974500 4.273516 2.991215 22 C 4.497212 5.667529 6.084634 5.491588 4.283303 23 C 6.433449 7.632068 8.226981 7.791540 6.642432 24 C 6.547997 7.637602 8.002293 7.396747 6.291636 25 C 7.853337 8.855838 9.102864 8.433919 7.407386 26 C 8.964085 10.004524 10.345989 9.747421 8.710725 27 C 10.189046 11.167677 11.419663 10.775178 9.795625 28 C 10.430981 11.308474 11.391170 10.650548 9.754434 29 C 9.500120 10.312215 10.280144 9.467317 8.615191 30 C 8.177336 9.045240 9.079718 8.286939 7.365947 31 C 11.789943 12.620305 12.642758 11.881131 11.038017 32 H 4.729232 4.848761 5.041814 5.011858 4.815543 33 H 4.036449 5.143748 6.065114 6.030920 5.070605 34 H 1.079269 2.127079 3.392539 3.892157 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948716 4.855136 4.842917 3.902200 2.688040 37 H 7.290115 8.496612 9.169828 8.804050 7.668152 38 H 8.999372 10.108095 10.586734 10.078868 8.998284 39 H 11.063580 12.066980 12.379556 11.778186 10.786658 40 H 9.919651 10.634323 10.463407 9.584557 8.825386 41 H 7.519203 8.317540 8.238558 7.371680 6.491839 42 H 4.060298 5.003692 5.087461 4.185638 2.943757 43 H 4.395974 5.619328 6.096596 5.470389 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792431 3.598290 2.551851 1.467538 0.000000 26 C 6.004180 4.716136 3.012332 2.499826 1.397100 27 C 7.200493 5.971301 4.393824 3.765317 2.413226 28 C 7.394433 6.315386 5.204326 4.250429 2.783114 29 C 6.455593 5.537948 4.960781 3.745437 2.413816 30 C 5.092612 4.157582 3.789333 2.470633 1.398124 31 C 8.773063 7.727935 6.606959 5.678413 4.211122 32 H 6.503656 7.732524 9.807535 9.938759 11.272442 33 H 4.631630 5.287276 6.662880 7.261674 8.710587 34 H 3.879965 4.602662 6.243944 6.587560 7.955476 35 H 6.012230 7.084229 9.178128 8.922914 9.965463 36 H 1.080704 2.083065 4.441432 3.854081 4.912416 37 H 4.818310 3.473108 1.077488 2.232654 2.933936 38 H 6.183195 4.826872 2.704196 2.736410 2.159553 39 H 8.131416 6.855859 5.044654 4.638417 3.393148 40 H 6.937093 6.179307 5.903193 4.610611 3.394477 41 H 4.466056 3.771742 4.062183 2.659465 2.142663 42 H 2.683857 3.863077 6.046908 5.865849 7.061310 43 H 2.811375 3.521794 5.224711 5.426339 6.748051 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423533 13.663363 13.857824 12.841816 11.519270 33 H 9.571731 10.922362 11.468958 10.768541 9.397755 34 H 8.950859 10.230307 10.612000 9.794536 8.452739 35 H 11.205047 12.235163 12.155569 11.027886 9.879929 36 H 6.234439 7.305033 7.293900 6.206737 4.909736 37 H 2.874395 4.204696 5.250114 5.291917 4.306344 38 H 1.080104 2.124025 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256099 9.406230 9.520418 8.510183 7.224789 43 H 7.745613 8.999755 9.366540 8.566508 7.241160 31 32 33 34 35 31 C 0.000000 32 H 15.211905 0.000000 33 H 12.888570 4.154640 0.000000 34 H 11.997309 5.009409 3.572254 0.000000 35 H 13.365392 5.625237 7.019788 4.248423 0.000000 36 H 8.610300 6.655279 5.400993 4.512645 5.829792 37 H 6.580144 10.663071 7.284525 6.992196 10.106255 38 H 4.566832 12.441865 9.307475 8.857450 11.472553 39 H 2.665477 14.556781 11.644466 11.036673 13.196282 40 H 2.667042 13.167243 11.389163 10.313653 11.154571 41 H 4.582822 10.756416 8.957261 7.908346 9.025035 42 H 10.843714 4.579111 3.826538 4.525508 6.120839 43 H 10.742675 5.144391 2.779159 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585168 2.201497 0.000000 39 H 8.301856 4.644656 2.446031 0.000000 40 H 6.531426 6.313595 4.946141 4.292323 0.000000 41 H 4.104434 4.788718 4.288762 4.944385 2.472119 42 H 2.671297 7.015214 8.421323 10.333207 8.852944 43 H 3.371086 6.043238 7.693373 9.814032 9.103051 41 42 43 41 H 0.000000 42 H 6.493640 0.000000 43 H 6.735267 1.779717 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): 0.3356623 0.0584122 0.0556086 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 2821.9890889457 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 = 2821.9538988223 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= -0.000028 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1264. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 1874 1830. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1264. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1689 218. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.37D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001204 -0.000000251 -0.000000561 2 9 -0.000001742 0.000002887 0.000000625 3 9 0.000001048 -0.000000007 0.000000406 4 8 -0.000001616 0.000000084 -0.000000590 5 1 -0.000001772 0.000000692 -0.000000362 6 7 -0.000002443 -0.000000415 -0.000001141 7 7 -0.000000844 -0.000000643 -0.000000605 8 7 -0.000001231 -0.000000776 -0.000000834 9 7 0.000000619 -0.000000286 0.000000102 10 7 0.000003635 -0.000000763 0.000001045 11 6 -0.000001599 -0.000000446 -0.000000798 12 6 -0.000002173 -0.000000635 -0.000001124 13 6 -0.000000651 -0.000000957 -0.000000681 14 6 -0.000000692 -0.000000050 -0.000000316 15 6 -0.000000488 0.000000707 0.000000173 16 6 -0.000001210 0.000001487 0.000000209 17 6 -0.000001034 0.000002199 0.000000580 18 6 -0.000000153 0.000002185 0.000000926 19 6 0.000000542 0.000001531 0.000000843 20 6 0.000000361 0.000000721 0.000000488 21 6 0.000000031 -0.000000155 -0.000000069 22 6 -0.000000118 -0.000000239 -0.000000119 23 6 -0.000000623 -0.000000383 -0.000000435 24 6 0.000000355 -0.000000377 -0.000000043 25 6 0.000001034 -0.000000459 0.000000184 26 6 0.000000769 -0.000000608 0.000000030 27 6 0.000001429 -0.000000686 0.000000246 28 6 0.000002383 -0.000000623 0.000000648 29 6 0.000002669 -0.000000479 0.000000802 30 6 0.000001993 -0.000000402 0.000000573 31 6 0.000003074 -0.000000693 0.000000885 32 1 -0.000001540 -0.000000280 -0.000000713 33 1 -0.000002633 -0.000000718 -0.000001332 34 1 -0.000001932 0.000001509 -0.000000069 35 1 -0.000000027 0.000002815 0.000001258 36 1 0.000000758 -0.000000202 0.000000204 37 1 -0.000001021 -0.000000432 -0.000000593 38 1 0.000000036 -0.000000657 -0.000000275 39 1 0.000001227 -0.000000790 0.000000117 40 1 0.000003393 -0.000000428 0.000001108 41 1 0.000002195 -0.000000300 0.000000713 42 1 0.000000078 -0.000001183 -0.000000499 43 1 -0.000000886 -0.000001495 -0.000001008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003635 RMS 0.000001160 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 0.000000012 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 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 60 DE= -1.09D-11 DEPred=-1.69D-12 R= 6.45D+00 Trust test= 6.45D+00 RLast= 5.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00087 0.00336 0.00505 0.00613 0.00989 Eigenvalues --- 0.01170 0.01351 0.01515 0.01619 0.01839 Eigenvalues --- 0.01867 0.01880 0.01953 0.02080 0.02118 Eigenvalues --- 0.02123 0.02153 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02234 0.02253 0.02257 0.02267 Eigenvalues --- 0.02318 0.02365 0.02479 0.02500 0.02506 Eigenvalues --- 0.02693 0.02837 0.03743 0.04690 0.05426 Eigenvalues --- 0.05554 0.06422 0.06515 0.07157 0.07400 Eigenvalues --- 0.07970 0.08363 0.09133 0.11989 0.12707 Eigenvalues --- 0.14364 0.15749 0.15895 0.15957 0.15979 Eigenvalues --- 0.16004 0.16008 0.16016 0.16064 0.16091 Eigenvalues --- 0.16140 0.16663 0.19859 0.21695 0.22088 Eigenvalues --- 0.22714 0.23016 0.23063 0.23683 0.23804 Eigenvalues --- 0.23919 0.24329 0.24752 0.24908 0.25029 Eigenvalues --- 0.25137 0.25698 0.25864 0.25985 0.26926 Eigenvalues --- 0.28499 0.29393 0.33046 0.34066 0.34734 Eigenvalues --- 0.34915 0.35395 0.35535 0.35787 0.35846 Eigenvalues --- 0.35877 0.35932 0.35953 0.36154 0.36291 Eigenvalues --- 0.36427 0.36460 0.36810 0.38278 0.40798 Eigenvalues --- 0.41277 0.41446 0.42029 0.42346 0.42969 Eigenvalues --- 0.44012 0.45439 0.45695 0.46247 0.46718 Eigenvalues --- 0.46987 0.47120 0.47574 0.47932 0.50027 Eigenvalues --- 0.50251 0.52086 0.52212 0.52574 0.53647 Eigenvalues --- 0.53848 0.54920 0.55751 0.57102 0.57863 Eigenvalues --- 0.60676 0.67310 1.28884 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-3.43231713D-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= 8.71406446D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003217 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 3.33857 -0.00000 0.00000 -0.00000 -0.00000 3.33857 R2 3.16845 -0.00000 0.00000 0.00000 0.00000 3.16845 R3 2.54961 0.00000 0.00000 -0.00000 -0.00000 2.54961 R4 2.60348 0.00000 0.00000 0.00000 0.00000 2.60348 R5 1.82366 0.00000 0.00000 -0.00000 -0.00000 1.82366 R6 2.66043 -0.00000 0.00000 -0.00000 -0.00000 2.66043 R7 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R8 2.49036 0.00000 0.00000 -0.00000 -0.00000 2.49036 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48893 0.00000 0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 -0.00000 0.00000 0.00000 0.00000 2.53972 R12 2.71945 0.00000 0.00000 -0.00000 -0.00000 2.71945 R13 2.53348 -0.00000 0.00000 -0.00000 -0.00000 2.53348 R14 2.51833 -0.00000 0.00000 0.00000 0.00000 2.51833 R15 2.19015 -0.00000 0.00000 0.00000 0.00000 2.19015 R16 2.03587 -0.00000 0.00000 -0.00000 -0.00000 2.03587 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92227 0.00000 0.00000 -0.00000 -0.00000 2.92227 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05588 0.00000 0.00000 -0.00000 -0.00000 2.05588 R21 2.93882 -0.00000 0.00000 0.00000 0.00000 2.93882 R22 2.78266 -0.00000 0.00000 0.00000 0.00000 2.78266 R23 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R24 2.62786 0.00000 0.00000 0.00000 0.00000 2.62786 R25 2.61310 0.00000 0.00000 -0.00000 -0.00000 2.61310 R26 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R27 2.63003 -0.00000 0.00000 0.00000 0.00000 2.63003 R28 2.61775 0.00000 0.00000 -0.00000 -0.00000 2.61775 R29 2.05252 -0.00000 0.00000 -0.00000 -0.00000 2.05252 R30 2.58171 0.00000 0.00000 0.00000 0.00000 2.58171 R31 2.60113 0.00000 0.00000 0.00000 0.00000 2.60113 R32 2.04223 -0.00000 0.00000 -0.00000 -0.00000 2.04223 R33 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R34 2.03616 -0.00000 0.00000 -0.00000 -0.00000 2.03616 R35 2.77325 0.00000 0.00000 0.00000 0.00000 2.77325 R36 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R37 2.64207 0.00000 0.00000 0.00000 0.00000 2.64207 R38 2.61230 0.00000 0.00000 -0.00000 -0.00000 2.61230 R39 2.04110 -0.00000 0.00000 -0.00000 -0.00000 2.04110 R40 2.64058 0.00000 0.00000 -0.00000 -0.00000 2.64058 R41 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R42 2.64229 0.00000 0.00000 0.00000 0.00000 2.64229 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61004 0.00000 0.00000 -0.00000 -0.00000 2.61004 R45 2.04086 0.00000 0.00000 0.00000 0.00000 2.04086 R46 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 A1 1.55281 -0.00000 0.00000 0.00000 0.00000 1.55281 A2 1.90712 0.00000 0.00000 0.00000 0.00000 1.90712 A3 1.78887 -0.00000 0.00000 -0.00000 -0.00000 1.78887 A4 1.78510 -0.00000 0.00000 -0.00000 -0.00000 1.78510 A5 1.91589 -0.00000 0.00000 -0.00000 -0.00000 1.91589 A6 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A7 2.25339 0.00000 0.00000 -0.00000 -0.00000 2.25339 A8 1.95723 -0.00000 0.00000 0.00000 0.00000 1.95723 A9 2.01034 0.00000 0.00000 0.00000 0.00000 2.01034 A10 2.15090 -0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 -0.00000 0.00000 -0.00000 -0.00000 2.12192 A12 1.92446 0.00000 0.00000 0.00000 0.00000 1.92446 A13 2.21970 -0.00000 0.00000 -0.00000 -0.00000 2.21970 A14 2.13902 0.00000 0.00000 0.00000 0.00000 2.13902 A15 1.92989 0.00000 0.00000 -0.00000 -0.00000 1.92989 A16 1.87877 -0.00000 0.00000 0.00000 0.00000 1.87877 A17 1.91740 0.00000 0.00000 -0.00000 -0.00000 1.91740 A18 1.92798 -0.00000 0.00000 0.00000 0.00000 1.92798 A19 1.88826 0.00000 0.00000 -0.00000 -0.00000 1.88826 A20 1.92181 -0.00000 0.00000 0.00000 0.00000 1.92181 A21 1.83125 0.00000 0.00000 0.00000 0.00000 1.83125 A22 1.95281 -0.00000 0.00000 -0.00000 -0.00000 1.95281 A23 1.95658 0.00000 0.00000 0.00000 0.00000 1.95658 A24 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A25 1.94803 0.00000 0.00000 0.00000 0.00000 1.94803 A26 1.85764 -0.00000 0.00000 -0.00000 -0.00000 1.85764 A27 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A28 2.12566 0.00000 0.00000 0.00000 0.00000 2.12566 A29 2.06198 -0.00000 0.00000 0.00000 0.00000 2.06198 A30 2.06487 0.00000 0.00000 -0.00000 -0.00000 2.06487 A31 2.13967 0.00000 0.00000 0.00000 0.00000 2.13967 A32 2.07712 -0.00000 0.00000 -0.00000 -0.00000 2.07712 A33 2.06157 -0.00000 0.00000 -0.00000 -0.00000 2.06157 A34 2.08879 -0.00000 0.00000 -0.00000 -0.00000 2.08879 A35 2.13195 0.00000 0.00000 0.00000 0.00000 2.13195 A36 2.08780 0.00000 0.00000 0.00000 0.00000 2.08780 A37 2.05453 -0.00000 0.00000 -0.00000 -0.00000 2.05453 A38 2.14004 -0.00000 0.00000 -0.00000 -0.00000 2.14004 A39 2.05210 -0.00000 0.00000 -0.00000 -0.00000 2.05210 A40 2.03362 -0.00000 0.00000 -0.00000 -0.00000 2.03362 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.16342 0.00000 0.00000 0.00000 0.00000 2.16342 A43 2.22609 0.00000 0.00000 0.00000 0.00000 2.22609 A44 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 A45 2.01429 -0.00000 0.00000 0.00000 0.00000 2.01429 A46 1.96825 0.00000 0.00000 -0.00000 -0.00000 1.96825 A47 2.19335 0.00000 0.00000 0.00000 0.00000 2.19335 A48 2.12024 -0.00000 0.00000 0.00000 0.00000 2.12024 A49 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A50 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10017 A51 2.22961 0.00000 0.00000 0.00000 0.00000 2.22961 A52 1.99306 -0.00000 0.00000 -0.00000 -0.00000 1.99306 A53 2.10157 -0.00000 0.00000 -0.00000 -0.00000 2.10157 A54 2.18851 0.00000 0.00000 0.00000 0.00000 2.18851 A55 2.12087 0.00000 0.00000 0.00000 0.00000 2.12087 A56 2.07865 -0.00000 0.00000 -0.00000 -0.00000 2.07865 A57 2.08366 -0.00000 0.00000 -0.00000 -0.00000 2.08366 A58 2.10324 0.00000 0.00000 0.00000 0.00000 2.10324 A59 2.10828 0.00000 0.00000 0.00000 0.00000 2.10828 A60 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07165 A61 2.08848 0.00000 0.00000 0.00000 0.00000 2.08848 A62 2.09983 -0.00000 0.00000 -0.00000 -0.00000 2.09983 A63 2.09488 0.00000 0.00000 0.00000 0.00000 2.09488 A64 2.09907 -0.00000 0.00000 -0.00000 -0.00000 2.09907 A65 2.09150 0.00000 0.00000 0.00000 0.00000 2.09150 A66 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A67 2.08761 0.00000 0.00000 0.00000 0.00000 2.08761 A68 2.09416 0.00000 0.00000 -0.00000 -0.00000 2.09416 A69 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A70 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A71 2.07958 0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A73 3.14200 0.00000 0.00000 -0.00000 -0.00000 3.14200 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00594 0.00000 0.00000 0.00000 0.00000 -0.00594 D2 3.08046 0.00000 0.00000 0.00000 0.00000 3.08046 D3 0.00231 -0.00000 0.00000 0.00000 0.00000 0.00231 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13792 D5 -2.84931 -0.00000 0.00000 0.00000 0.00000 -2.84931 D6 -0.76889 0.00000 0.00000 0.00000 0.00000 -0.76889 D7 1.31659 -0.00000 0.00000 -0.00000 -0.00000 1.31659 D8 0.00314 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0.00000 -0.00000 -0.00000 0.00804 D27 -3.08098 -0.00000 0.00000 -0.00000 -0.00000 -3.08098 D28 -0.00635 0.00000 0.00000 0.00000 0.00000 -0.00634 D29 -3.13879 0.00000 0.00000 0.00000 0.00000 -3.13879 D30 1.21141 0.00000 0.00000 0.00000 0.00000 1.21141 D31 -0.89141 0.00000 0.00000 0.00000 0.00000 -0.89141 D32 -2.94889 0.00000 0.00000 0.00000 0.00000 -2.94889 D33 -2.99383 -0.00000 0.00000 0.00000 0.00000 -2.99383 D34 1.18653 0.00000 0.00000 0.00000 0.00000 1.18653 D35 -0.87095 0.00000 0.00000 0.00000 0.00000 -0.87095 D36 -0.88908 -0.00000 0.00000 0.00000 0.00000 -0.88908 D37 -2.99190 0.00000 0.00000 0.00000 0.00000 -2.99190 D38 1.23380 0.00000 0.00000 0.00000 0.00000 1.23380 D39 -0.06905 -0.00000 0.00000 0.00000 0.00000 -0.06905 D40 -3.12420 -0.00000 0.00000 0.00000 0.00000 -3.12420 D41 1.95869 -0.00000 0.00000 0.00000 0.00000 1.95869 D42 -1.09646 -0.00000 0.00000 0.00000 0.00000 -1.09646 D43 -2.21183 0.00000 0.00000 0.00000 0.00000 -2.21183 D44 1.01621 -0.00000 0.00000 0.00000 0.00000 1.01622 D45 0.10711 -0.00000 0.00000 -0.00000 -0.00000 0.10710 D46 -3.02570 -0.00000 0.00000 -0.00000 -0.00000 -3.02571 D47 -1.94156 -0.00000 0.00000 -0.00001 -0.00001 -1.94156 D48 1.20882 -0.00000 0.00000 -0.00000 -0.00000 1.20882 D49 2.24751 -0.00000 0.00000 -0.00001 -0.00001 2.24751 D50 -0.88530 -0.00000 0.00000 -0.00000 -0.00000 -0.88530 D51 -3.08673 -0.00000 0.00000 -0.00000 -0.00000 -3.08673 D52 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D53 -0.02846 -0.00000 0.00000 0.00000 0.00000 -0.02846 D54 3.05321 0.00000 0.00000 -0.00000 -0.00000 3.05321 D55 0.03888 0.00000 0.00000 0.00000 0.00000 0.03888 D56 3.13427 0.00000 0.00000 0.00000 0.00000 3.13427 D57 -3.01772 -0.00000 0.00000 0.00000 0.00000 -3.01772 D58 0.07767 0.00000 0.00000 0.00000 0.00000 0.07767 D59 3.13592 0.00000 0.00000 0.00000 0.00000 3.13592 D60 -0.05089 -0.00000 0.00000 -0.00000 -0.00000 -0.05089 D61 0.05206 -0.00000 0.00000 0.00000 0.00000 0.05206 D62 -3.13475 -0.00000 0.00000 -0.00000 -0.00000 -3.13475 D63 -3.10158 -0.00000 0.00000 -0.00000 -0.00000 -3.10158 D64 0.08206 0.00000 0.00000 0.00000 0.00000 0.08206 D65 0.08592 0.00000 0.00000 0.00000 0.00000 0.08592 D66 -3.01363 0.00000 0.00000 0.00000 0.00000 -3.01363 D67 -0.03782 -0.00000 0.00000 -0.00000 -0.00000 -0.03782 D68 3.05958 -0.00000 0.00000 -0.00000 -0.00000 3.05958 D69 3.05048 0.00000 0.00000 -0.00000 -0.00000 3.05048 D70 -0.04363 -0.00000 0.00000 -0.00000 -0.00000 -0.04363 D71 0.08517 -0.00000 0.00000 0.00000 0.00000 0.08518 D72 -3.11610 0.00000 0.00000 0.00000 0.00000 -3.11610 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01683 -0.00000 0.00000 0.00000 0.00000 0.01683 D75 0.00174 0.00000 0.00000 -0.00000 -0.00000 0.00174 D76 3.13365 -0.00000 0.00000 0.00000 0.00000 3.13365 D77 -3.13332 0.00000 0.00000 -0.00001 -0.00001 -3.13333 D78 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D79 -3.08870 -0.00000 0.00000 -0.00005 -0.00005 -3.08875 D80 0.05394 -0.00000 0.00000 -0.00005 -0.00005 0.05390 D81 0.06313 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0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D106 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 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 0.000032 0.000004 NO Predicted change in Energy=-4.874577D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232997 5.345029 7.761934 2 9 0 -0.190512 7.364947 1.404126 3 9 0 2.984918 10.101591 4.850506 4 8 0 2.750461 5.900375 5.089310 5 1 0 1.807522 5.708601 5.015879 6 7 0 4.881588 6.221712 1.538577 7 7 0 4.823720 8.230833 2.567273 8 7 0 4.701907 7.230230 3.467401 9 7 0 1.897492 7.717778 8.766772 10 7 0 -0.126129 9.166922 15.928867 11 6 0 4.932421 7.573724 1.431008 12 6 0 4.726902 6.044484 2.835252 13 6 0 4.432870 7.515269 4.852066 14 6 0 2.936215 7.293472 5.171724 15 6 0 2.054724 8.057728 4.143426 16 6 0 1.276309 7.346428 3.231461 17 6 0 0.556276 8.057438 2.289052 18 6 0 0.540319 9.448880 2.264300 19 6 0 1.343753 10.158559 3.141667 20 6 0 2.091768 9.443498 4.033643 21 6 0 2.580972 7.822246 6.499324 22 6 0 2.227456 7.106035 7.620356 23 6 0 1.797236 5.503446 9.373220 24 6 0 1.660103 6.849269 9.749259 25 6 0 1.279790 7.324116 11.084756 26 6 0 1.086434 6.437879 12.147340 27 6 0 0.724761 6.907747 13.396084 28 6 0 0.552445 8.280027 13.595319 29 6 0 0.745438 9.175295 12.538754 30 6 0 1.106542 8.695446 11.294972 31 6 0 0.178039 8.769365 14.883565 32 1 0 5.059800 8.087038 0.492427 33 1 0 4.632995 5.108154 3.356885 34 1 0 1.257850 6.267783 3.199762 35 1 0 -0.142558 9.934016 1.572897 36 1 0 2.587622 8.896363 6.618275 37 1 0 1.651096 4.629205 9.985859 38 1 0 1.220028 5.374654 12.011954 39 1 0 0.576700 6.220010 14.215262 40 1 0 0.611378 10.235038 12.697899 41 1 0 1.257382 9.376962 10.471298 42 1 0 4.710498 8.546198 5.035050 43 1 0 5.017473 6.852212 5.486240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097547 0.000000 3 F 5.627315 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802504 4.447514 4.551040 0.965040 0.000000 6 N 6.820101 5.201083 5.442398 4.153633 4.669561 7 N 6.482608 5.219692 3.477654 4.011247 4.631930 8 N 5.300237 5.311404 3.620186 2.864829 3.618094 9 N 2.598499 7.661122 4.711920 4.189777 4.256064 10 N 9.320469 14.636234 11.544795 11.680800 11.610008 11 C 7.234265 5.127255 4.677162 4.576485 5.108324 12 C 5.566057 5.288923 4.853439 3.001310 3.659335 13 C 4.244610 5.769449 2.964056 2.344071 3.191134 14 C 3.316644 4.896562 2.826851 1.407840 1.951935 15 C 4.525938 3.608988 2.354272 2.456200 2.518072 16 C 5.044406 2.343300 3.623751 2.777732 2.479680 17 C 6.334113 1.349196 4.078959 4.160386 3.810281 18 C 7.066168 2.369977 3.618087 5.045522 4.813178 19 C 6.731098 3.630053 2.369978 4.889199 4.850761 20 C 5.542341 4.055062 1.377705 3.755267 3.872343 21 C 2.802119 5.818185 2.842038 2.389656 2.695613 22 C 1.766696 6.674962 4.149599 2.851902 2.985376 23 C 1.676672 8.421567 6.558084 4.406595 4.362180 24 C 2.557422 8.563407 6.027479 4.878976 4.871113 25 C 3.983282 9.791733 7.034749 6.335241 6.302353 26 C 4.662695 10.858485 8.382769 7.271430 7.204828 27 C 6.038254 12.035523 9.398715 8.609341 8.534527 28 C 6.742911 12.248042 9.257795 9.101989 9.044016 29 C 6.300935 11.319598 8.061169 8.380898 8.351026 30 C 4.997655 10.063867 6.858329 7.001795 6.988535 31 C 8.164959 13.557415 10.503126 10.525013 10.459193 32 H 8.267718 5.377582 5.230336 5.589801 6.057714 33 H 5.022007 5.672089 5.466395 2.678217 3.331080 34 H 4.755607 2.554570 4.517278 2.435830 1.978157 35 H 8.062645 2.575053 4.533422 6.083172 5.788875 36 H 3.747757 6.103328 2.176103 3.367521 3.652130 37 H 2.407666 9.193581 7.622200 5.176936 5.088247 38 H 4.369171 10.884709 8.760428 7.109263 7.028637 39 H 6.719699 12.885057 10.419445 9.386714 9.295435 40 H 7.134816 11.680315 8.199578 9.014190 8.996268 41 H 4.954691 9.399904 5.924758 6.578885 6.597053 42 H 4.880716 6.212798 2.330436 3.293185 4.059507 43 H 3.899190 6.636991 3.885086 2.490560 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961774 6.874577 6.015462 0.000000 10 N 15.518761 14.279686 13.503660 7.582260 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781474 14.308888 13 C 3.585227 2.425917 1.439071 4.668412 12.091648 14 C 4.258275 3.350296 2.454870 3.766078 11.340365 15 C 4.259971 3.190856 2.854705 4.638493 12.036737 16 C 4.138706 3.715837 3.435680 5.582422 12.903687 17 C 4.758301 4.280018 4.388512 6.623826 13.701867 18 C 5.457830 4.463514 4.867102 6.864457 13.683714 19 C 5.530365 4.019481 4.467484 6.156772 12.909546 20 C 4.938457 3.329318 3.468719 5.041663 12.103384 21 C 5.697680 4.545095 3.747187 2.370522 9.902163 22 C 6.694362 5.791322 4.835843 1.340661 8.877948 23 C 8.450490 7.932160 6.804234 2.298064 7.752218 24 C 8.842347 7.968570 6.989953 1.332645 6.837375 25 C 10.262445 9.269794 8.351275 2.430962 5.370098 26 C 11.269241 10.438375 9.436144 3.704619 4.818498 27 C 12.583733 11.653976 10.700488 4.843757 3.498982 28 C 12.974713 11.826411 10.995219 5.043822 2.586985 29 C 12.117562 10.814565 10.085950 4.204693 3.500366 30 C 10.749772 9.497684 8.737527 2.823692 4.818168 31 C 14.377156 13.174347 12.375909 6.440304 1.158976 32 H 2.146073 2.093179 3.116517 8.865739 16.320039 33 H 2.146638 3.226606 2.126069 6.599999 14.041994 34 H 3.986620 4.119349 3.586010 5.788197 13.128233 35 H 6.246953 5.343551 5.862461 7.799061 14.376459 36 H 6.182182 4.674792 4.144178 2.545855 9.701792 37 H 9.183068 8.835874 7.652652 3.329590 7.685620 38 H 11.127271 10.504587 9.411485 4.059605 5.615660 39 H 13.387696 12.560105 11.556574 5.802917 3.480617 40 H 12.604442 11.153038 10.533917 4.841948 3.481945 41 H 10.143174 8.746770 8.094923 2.463340 5.634117 42 H 4.202122 2.490421 2.046795 4.746054 11.935389 43 H 4.000006 3.233961 2.078026 4.609269 11.868570 11 12 13 14 15 11 C 0.000000 12 C 2.086316 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249275 3.197754 1.546399 0.000000 15 C 3.984044 3.592354 2.540081 1.555157 0.000000 16 C 4.081722 3.709264 3.552288 2.553961 1.394116 17 C 4.485628 4.663094 4.678778 3.815436 2.384124 18 C 4.847798 5.426175 5.058393 4.340417 2.785649 19 C 4.741968 5.335279 4.410792 3.855618 2.433616 20 C 4.282414 4.464680 3.141439 2.575060 1.390604 21 C 5.592755 4.603355 2.497443 1.472522 2.425416 22 C 6.770790 5.501940 3.562970 2.556026 3.608962 23 C 8.786022 7.184754 5.606678 4.706807 5.825926 24 C 8.968066 7.606341 5.666947 4.772798 5.748171 25 C 10.324672 9.031852 6.987479 6.140735 7.022875 26 C 11.442095 10.006136 8.098175 7.267252 8.223390 27 C 12.700826 11.326673 9.333777 8.525222 9.418224 28 C 12.948108 11.755968 9.596198 8.809801 9.573115 29 C 11.978225 10.945866 8.685506 7.912894 8.569990 30 C 10.639239 9.576088 7.346313 6.542736 7.242261 31 C 14.317996 13.163547 10.968469 10.203217 10.926068 32 H 1.077335 3.125969 4.441443 5.199537 4.728756 33 H 3.142880 1.075933 2.840743 3.308824 3.995762 34 H 4.282108 3.495290 3.790394 2.785244 2.174722 35 H 5.598796 6.358746 6.126812 5.422442 3.867315 36 H 5.844245 5.198172 2.903765 2.187073 2.666865 37 H 9.624072 7.911686 6.513329 5.650287 6.786141 38 H 11.426907 9.846761 8.134407 7.308618 8.355199 39 H 13.573577 12.114438 10.208682 9.407720 10.344257 40 H 12.357057 11.479115 9.141009 8.408388 8.944437 41 H 9.923931 9.025085 6.717543 5.936741 6.512917 42 H 3.739529 3.331358 1.083224 2.176254 2.843718 43 H 4.119797 2.786502 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550701 4.677723 4.974498 4.273514 2.991214 22 C 4.497207 5.667523 6.084628 5.491584 4.283300 23 C 6.433441 7.632057 8.226971 7.791533 6.642428 24 C 6.547989 7.637591 8.002281 7.396739 6.291632 25 C 7.853327 8.855825 9.102850 8.433908 7.407380 26 C 8.964062 10.004493 10.345959 9.747401 8.710713 27 C 10.189024 11.167647 11.419632 10.775156 9.795614 28 C 10.430970 11.308458 11.391152 10.650534 9.754426 29 C 9.500120 10.312215 10.280143 9.467314 8.615188 30 C 8.177339 9.045244 9.079720 8.286939 7.365946 31 C 11.789931 12.620287 12.642739 11.881116 11.038008 32 H 4.729230 4.848760 5.041811 5.011854 4.815538 33 H 4.036452 5.143751 6.065116 6.030922 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948715 4.855135 4.842915 3.902198 2.688039 37 H 7.290107 8.496602 9.169818 8.804043 7.668147 38 H 8.999340 10.108052 10.586694 10.078841 8.998270 39 H 11.063550 12.066940 12.379516 11.778159 10.786643 40 H 9.919660 10.634335 10.463417 9.584561 8.825386 41 H 7.519219 8.317561 8.238578 7.371692 6.491843 42 H 4.060300 5.003694 5.087464 4.185640 2.943759 43 H 4.395974 5.619329 6.096597 5.470390 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404084 0.000000 25 C 4.792430 3.598290 2.551851 1.467539 0.000000 26 C 6.004182 4.716137 3.012333 2.499826 1.397100 27 C 7.200495 5.971301 4.393825 3.765318 2.413226 28 C 7.394432 6.315386 5.204328 4.250430 2.783114 29 C 6.455590 5.537947 4.960783 3.745437 2.413816 30 C 5.092609 4.157581 3.789334 2.470634 1.398124 31 C 8.773062 7.727935 6.606960 5.678414 4.211122 32 H 6.503654 7.732523 9.807536 9.938760 11.272442 33 H 4.631633 5.287281 6.662888 7.261681 8.710595 34 H 3.879963 4.602657 6.243936 6.587552 7.955466 35 H 6.012227 7.084223 9.178116 8.922901 9.965446 36 H 1.080704 2.083065 4.441432 3.854082 4.912416 37 H 4.818310 3.473108 1.077488 2.232654 2.933938 38 H 6.183200 4.826875 2.704195 2.736411 2.159554 39 H 8.131418 6.855860 5.044655 4.638417 3.393148 40 H 6.937089 6.179305 5.903196 4.610612 3.394477 41 H 4.466050 3.771739 4.062185 2.659465 2.142663 42 H 2.683857 3.863079 6.046913 5.865854 7.061316 43 H 2.811377 3.521799 5.224721 5.426349 6.748062 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785012 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423541 13.663369 13.857823 12.841808 11.519262 33 H 9.571749 10.922378 11.468967 10.768540 9.397753 34 H 8.950836 10.230284 10.611989 9.794538 8.452743 35 H 11.205010 12.235126 12.155548 11.027884 9.879932 36 H 6.234442 7.305035 7.293898 6.206732 4.909731 37 H 2.874396 4.204699 5.250119 5.291922 4.306349 38 H 1.080104 2.124024 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139423 1.079656 42 H 8.256121 9.406249 9.520423 8.510173 7.224777 43 H 7.745643 8.999782 9.366551 8.566501 7.241150 31 32 33 34 35 31 C 0.000000 32 H 15.211904 0.000000 33 H 12.888578 4.154640 0.000000 34 H 11.997298 5.009409 3.572258 0.000000 35 H 13.365369 5.625235 7.019791 4.248423 0.000000 36 H 8.610298 6.655275 5.400995 4.512644 5.829790 37 H 6.580148 10.663073 7.284532 6.992188 10.106243 38 H 4.566831 12.441880 9.307502 8.857417 11.472504 39 H 2.665477 14.556792 11.644488 11.036643 13.196233 40 H 2.667042 13.167229 11.389157 10.313663 11.154583 41 H 4.582822 10.756400 8.957251 7.908364 9.025058 42 H 10.843719 4.579112 3.826537 4.525510 6.120842 43 H 10.742686 5.144391 2.779158 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585174 2.201495 0.000000 39 H 8.301860 4.644658 2.446030 0.000000 40 H 6.531418 6.313600 4.946141 4.292323 0.000000 41 H 4.104424 4.788722 4.288762 4.944385 2.472119 42 H 2.671296 7.015218 8.421358 10.333234 8.852922 43 H 3.371087 6.043246 7.693420 9.814069 9.103033 41 42 43 41 H 0.000000 42 H 6.493610 0.000000 43 H 6.735239 1.779717 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): 0.3356619 0.0584123 0.0556087 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 2821.9893065152 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 = 2821.9541163904 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1115. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 2052 1758. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1115. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 3313 2645. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.48D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001220 -0.000000241 -0.000000582 2 9 -0.000001732 0.000002892 0.000000619 3 9 0.000001010 -0.000000037 0.000000372 4 8 -0.000001600 0.000000044 -0.000000585 5 1 -0.000001766 0.000000715 -0.000000356 6 7 -0.000002417 -0.000000416 -0.000001145 7 7 -0.000000846 -0.000000654 -0.000000617 8 7 -0.000001226 -0.000000829 -0.000000853 9 7 0.000000630 -0.000000283 0.000000084 10 7 0.000003645 -0.000000759 0.000001055 11 6 -0.000001602 -0.000000395 -0.000000829 12 6 -0.000002201 -0.000000634 -0.000001066 13 6 -0.000000662 -0.000000965 -0.000000637 14 6 -0.000000713 -0.000000062 -0.000000254 15 6 -0.000000481 0.000000774 0.000000147 16 6 -0.000001245 0.000001499 0.000000157 17 6 -0.000001045 0.000002220 0.000000584 18 6 -0.000000129 0.000002188 0.000000953 19 6 0.000000581 0.000001389 0.000000901 20 6 0.000000379 0.000000826 0.000000458 21 6 0.000000042 -0.000000210 -0.000000122 22 6 -0.000000082 -0.000000205 -0.000000127 23 6 -0.000000634 -0.000000370 -0.000000417 24 6 0.000000300 -0.000000396 0.000000011 25 6 0.000001055 -0.000000454 0.000000192 26 6 0.000000778 -0.000000606 0.000000004 27 6 0.000001452 -0.000000657 0.000000258 28 6 0.000002398 -0.000000637 0.000000609 29 6 0.000002638 -0.000000477 0.000000816 30 6 0.000001993 -0.000000430 0.000000572 31 6 0.000003049 -0.000000689 0.000000891 32 1 -0.000001533 -0.000000279 -0.000000726 33 1 -0.000002644 -0.000000717 -0.000001326 34 1 -0.000001935 0.000001508 -0.000000058 35 1 -0.000000038 0.000002819 0.000001244 36 1 0.000000762 -0.000000186 0.000000208 37 1 -0.000001022 -0.000000439 -0.000000573 38 1 0.000000061 -0.000000666 -0.000000286 39 1 0.000001236 -0.000000790 0.000000126 40 1 0.000003384 -0.000000437 0.000001107 41 1 0.000002179 -0.000000295 0.000000700 42 1 0.000000080 -0.000001170 -0.000000502 43 1 -0.000000880 -0.000001488 -0.000001010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003645 RMS 0.000001160 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 0.000000017 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 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 61 DE= -9.09D-13 DEPred=-4.87D-12 R= 1.87D-01 Trust test= 1.87D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 ITU= 0 Eigenvalues --- 0.00088 0.00348 0.00510 0.00611 0.00982 Eigenvalues --- 0.01171 0.01351 0.01511 0.01619 0.01839 Eigenvalues --- 0.01868 0.01878 0.01958 0.02078 0.02118 Eigenvalues --- 0.02123 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02234 0.02253 0.02257 0.02266 Eigenvalues --- 0.02317 0.02366 0.02478 0.02498 0.02505 Eigenvalues --- 0.02694 0.02839 0.03742 0.04685 0.05422 Eigenvalues --- 0.05554 0.06428 0.06510 0.07157 0.07379 Eigenvalues --- 0.07967 0.08360 0.09130 0.11945 0.12696 Eigenvalues --- 0.14284 0.15746 0.15891 0.15956 0.15976 Eigenvalues --- 0.16004 0.16007 0.16015 0.16062 0.16090 Eigenvalues --- 0.16141 0.16661 0.19883 0.21661 0.22083 Eigenvalues --- 0.22710 0.23017 0.23056 0.23687 0.23806 Eigenvalues --- 0.23910 0.24318 0.24753 0.24904 0.25027 Eigenvalues --- 0.25141 0.25695 0.25864 0.25983 0.26940 Eigenvalues --- 0.28499 0.29409 0.33047 0.34021 0.34729 Eigenvalues --- 0.34917 0.35396 0.35534 0.35786 0.35846 Eigenvalues --- 0.35877 0.35932 0.35953 0.36152 0.36292 Eigenvalues --- 0.36429 0.36456 0.36809 0.38284 0.40804 Eigenvalues --- 0.41274 0.41439 0.41959 0.42322 0.42969 Eigenvalues --- 0.44007 0.45433 0.45677 0.46245 0.46710 Eigenvalues --- 0.46978 0.47122 0.47575 0.47905 0.50037 Eigenvalues --- 0.50250 0.52007 0.52219 0.52572 0.53624 Eigenvalues --- 0.53875 0.54905 0.55746 0.57109 0.57862 Eigenvalues --- 0.60682 0.67252 1.28885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-4.98864316D-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= 8.81875963D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003294 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 3.33857 -0.00000 0.00000 0.00000 0.00000 3.33857 R2 3.16845 -0.00000 0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 -0.00000 0.00000 0.00000 0.00000 2.54961 R4 2.60348 -0.00000 0.00000 0.00000 0.00000 2.60348 R5 1.82366 -0.00000 0.00000 0.00000 0.00000 1.82366 R6 2.66043 0.00000 0.00000 0.00000 0.00000 2.66043 R7 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R8 2.49036 0.00000 0.00000 0.00000 0.00000 2.49036 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48893 -0.00000 0.00000 0.00000 0.00000 2.48893 R11 2.53972 -0.00000 0.00000 -0.00000 -0.00000 2.53972 R12 2.71945 0.00000 0.00000 0.00000 0.00000 2.71945 R13 2.53348 0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.51833 0.00000 0.00000 -0.00000 -0.00000 2.51833 R15 2.19015 -0.00000 0.00000 -0.00000 -0.00000 2.19015 R16 2.03587 0.00000 0.00000 0.00000 0.00000 2.03587 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92227 -0.00000 0.00000 0.00000 0.00000 2.92227 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05588 0.00000 0.00000 0.00000 0.00000 2.05588 R21 2.93882 0.00000 0.00000 0.00000 0.00000 2.93882 R22 2.78266 -0.00000 0.00000 -0.00000 -0.00000 2.78266 R23 2.63450 0.00000 0.00000 -0.00000 -0.00000 2.63450 R24 2.62786 -0.00000 0.00000 -0.00000 -0.00000 2.62786 R25 2.61310 0.00000 0.00000 0.00000 0.00000 2.61310 R26 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R27 2.63003 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R28 2.61775 -0.00000 0.00000 -0.00000 -0.00000 2.61775 R29 2.05252 0.00000 0.00000 0.00000 0.00000 2.05252 R30 2.58171 -0.00000 0.00000 -0.00000 -0.00000 2.58171 R31 2.60113 0.00000 0.00000 -0.00000 -0.00000 2.60113 R32 2.04223 0.00000 0.00000 0.00000 0.00000 2.04223 R33 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R34 2.03616 0.00000 0.00000 0.00000 0.00000 2.03616 R35 2.77325 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1.85764 A27 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A28 2.12566 -0.00000 0.00000 -0.00000 -0.00000 2.12566 A29 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 A30 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 A31 2.13967 -0.00000 0.00000 -0.00000 -0.00000 2.13967 A32 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A33 2.06157 0.00000 0.00000 0.00000 0.00000 2.06157 A34 2.08879 -0.00000 0.00000 0.00000 0.00000 2.08879 A35 2.13195 -0.00000 0.00000 -0.00000 -0.00000 2.13195 A36 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A37 2.05453 -0.00000 0.00000 0.00000 0.00000 2.05453 A38 2.14004 0.00000 0.00000 0.00000 0.00000 2.14004 A39 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 A40 2.03362 -0.00000 0.00000 0.00000 0.00000 2.03362 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.16342 -0.00000 0.00000 -0.00000 -0.00000 2.16342 A43 2.22609 -0.00000 0.00000 -0.00000 -0.00000 2.22609 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01429 0.00000 0.00000 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2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A65 2.09150 -0.00000 0.00000 -0.00000 -0.00000 2.09150 A66 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A67 2.08761 -0.00000 0.00000 -0.00000 -0.00000 2.08761 A68 2.09416 -0.00000 0.00000 0.00000 0.00000 2.09416 A69 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A70 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A71 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A72 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A73 3.14200 0.00000 0.00000 0.00000 0.00000 3.14200 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00594 -0.00000 0.00000 -0.00000 -0.00000 -0.00594 D2 3.08046 -0.00000 0.00000 -0.00000 -0.00000 3.08046 D3 0.00231 0.00000 0.00000 -0.00000 -0.00000 0.00231 D4 3.13792 0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.84931 -0.00000 0.00000 -0.00000 -0.00000 -2.84931 D6 -0.76889 -0.00000 0.00000 -0.00000 -0.00000 -0.76889 D7 1.31659 0.00000 0.00000 0.00000 0.00000 1.31659 D8 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D9 3.13666 0.00000 0.00000 -0.00000 -0.00000 3.13666 D10 -0.01124 -0.00000 0.00000 -0.00000 -0.00000 -0.01124 D11 3.13337 -0.00000 0.00000 -0.00000 -0.00000 3.13337 D12 -0.01275 -0.00000 0.00000 -0.00000 -0.00000 -0.01275 D13 -3.04142 -0.00000 0.00000 -0.00000 -0.00000 -3.04142 D14 0.00595 0.00000 0.00000 -0.00000 -0.00000 0.00595 D15 -3.12773 0.00000 0.00000 0.00000 0.00000 -3.12773 D16 0.01588 0.00000 0.00000 0.00000 0.00000 0.01589 D17 -3.12856 0.00000 0.00000 0.00000 0.00000 -3.12856 D18 3.03232 0.00000 0.00000 0.00000 0.00000 3.03233 D19 -0.11212 0.00000 0.00000 0.00000 0.00000 -0.11212 D20 1.76021 0.00000 0.00000 0.00000 0.00000 1.76021 D21 -0.34729 0.00000 0.00000 0.00000 0.00000 -0.34728 D22 -2.43999 0.00000 0.00000 0.00000 0.00000 -2.43999 D23 -1.24429 0.00000 0.00000 0.00000 0.00000 -1.24429 D24 2.93140 0.00000 0.00000 0.00000 0.00000 2.93140 D25 0.83869 0.00000 0.00000 0.00000 0.00000 0.83870 D26 0.00804 0.00000 0.00000 0.00000 0.00000 0.00804 D27 -3.08098 0.00000 0.00000 0.00000 0.00000 -3.08098 D28 -0.00634 -0.00000 0.00000 -0.00000 -0.00000 -0.00635 D29 -3.13879 -0.00000 0.00000 -0.00000 -0.00000 -3.13879 D30 1.21141 0.00000 0.00000 -0.00000 -0.00000 1.21141 D31 -0.89141 -0.00000 0.00000 -0.00000 -0.00000 -0.89141 D32 -2.94889 -0.00000 0.00000 -0.00000 -0.00000 -2.94889 D33 -2.99383 0.00000 0.00000 -0.00000 -0.00000 -2.99383 D34 1.18653 -0.00000 0.00000 -0.00000 -0.00000 1.18653 D35 -0.87095 -0.00000 0.00000 -0.00000 -0.00000 -0.87095 D36 -0.88908 0.00000 0.00000 -0.00000 -0.00000 -0.88908 D37 -2.99190 -0.00000 0.00000 -0.00000 -0.00000 -2.99190 D38 1.23380 -0.00000 0.00000 -0.00000 -0.00000 1.23380 D39 -0.06905 0.00000 0.00000 -0.00000 -0.00000 -0.06905 D40 -3.12420 0.00000 0.00000 -0.00000 -0.00000 -3.12420 D41 1.95869 0.00000 0.00000 -0.00000 -0.00000 1.95869 D42 -1.09646 0.00000 0.00000 -0.00000 -0.00000 -1.09646 D43 -2.21183 -0.00000 0.00000 -0.00000 -0.00000 -2.21183 D44 1.01622 -0.00000 0.00000 -0.00000 -0.00000 1.01621 D45 0.10710 0.00000 0.00000 0.00000 0.00000 0.10711 D46 -3.02571 -0.00000 0.00000 0.00000 0.00000 -3.02570 D47 -1.94156 0.00000 0.00000 0.00001 0.00001 -1.94156 D48 1.20882 0.00000 0.00000 0.00000 0.00000 1.20882 D49 2.24751 0.00000 0.00000 0.00001 0.00001 2.24751 D50 -0.88530 0.00000 0.00000 0.00000 0.00000 -0.88530 D51 -3.08673 0.00000 0.00000 0.00000 0.00000 -3.08673 D52 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D53 -0.02846 -0.00000 0.00000 -0.00000 -0.00000 -0.02846 D54 3.05321 0.00000 0.00000 0.00000 0.00000 3.05321 D55 0.03888 -0.00000 0.00000 -0.00000 -0.00000 0.03888 D56 3.13427 0.00000 0.00000 -0.00000 -0.00000 3.13427 D57 -3.01772 -0.00000 0.00000 -0.00000 -0.00000 -3.01772 D58 0.07767 0.00000 0.00000 -0.00000 -0.00000 0.07767 D59 3.13592 -0.00000 0.00000 -0.00000 -0.00000 3.13592 D60 -0.05089 -0.00000 0.00000 0.00000 0.00000 -0.05089 D61 0.05206 -0.00000 0.00000 -0.00000 -0.00000 0.05206 D62 -3.13475 -0.00000 0.00000 0.00000 0.00000 -3.13475 D63 -3.10158 0.00000 0.00000 0.00000 0.00000 -3.10158 D64 0.08206 0.00000 0.00000 -0.00000 -0.00000 0.08206 D65 0.08592 0.00000 0.00000 -0.00000 -0.00000 0.08592 D66 -3.01363 0.00000 0.00000 -0.00000 -0.00000 -3.01363 D67 -0.03782 -0.00000 0.00000 0.00000 0.00000 -0.03782 D68 3.05958 0.00000 0.00000 0.00000 0.00000 3.05958 D69 3.05048 0.00000 0.00000 0.00000 0.00000 3.05048 D70 -0.04363 -0.00000 0.00000 0.00000 0.00000 -0.04363 D71 0.08518 0.00000 0.00000 -0.00000 -0.00000 0.08517 D72 -3.11610 -0.00000 0.00000 -0.00000 -0.00000 -3.11610 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01683 0.00000 0.00000 -0.00000 -0.00000 0.01683 D75 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00174 D76 3.13365 0.00000 0.00000 -0.00000 -0.00000 3.13365 D77 -3.13333 -0.00000 0.00000 0.00001 0.00001 -3.13332 D78 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D79 -3.08875 0.00000 0.00000 0.00005 0.00005 -3.08870 D80 0.05390 0.00000 0.00000 0.00005 0.00005 0.05395 D81 0.06308 0.00000 0.00000 0.00005 0.00005 0.06313 D82 -3.07746 0.00000 0.00000 0.00005 0.00005 -3.07741 D83 -3.13849 -0.00000 0.00000 -0.00000 -0.00000 -3.13849 D84 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D85 0.00205 -0.00000 0.00000 0.00000 0.00000 0.00205 D86 -3.13503 0.00000 0.00000 0.00000 0.00000 -3.13503 D87 3.13865 -0.00000 0.00000 0.00000 0.00000 3.13865 D88 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D89 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D90 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D91 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D94 -0.00379 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D97 3.13939 -0.00000 0.00000 -0.00000 -0.00000 3.13939 D98 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D106 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 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=-5.367294D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232975 5.345030 7.761930 2 9 0 -0.190500 7.364970 1.404108 3 9 0 2.984926 10.101591 4.850510 4 8 0 2.750443 5.900376 5.089307 5 1 0 1.807503 5.708608 5.015873 6 7 0 4.881588 6.221699 1.538584 7 7 0 4.823730 8.230820 2.567281 8 7 0 4.701905 7.230218 3.467407 9 7 0 1.897484 7.717779 8.766771 10 7 0 -0.126111 9.166916 15.928876 11 6 0 4.932432 7.573711 1.431016 12 6 0 4.726894 6.044472 2.835259 13 6 0 4.432863 7.515260 4.852071 14 6 0 2.936205 7.293472 5.171723 15 6 0 2.054724 8.057735 4.143421 16 6 0 1.276309 7.346441 3.231451 17 6 0 0.556286 8.057456 2.289039 18 6 0 0.540339 9.448898 2.264288 19 6 0 1.343772 10.158571 3.141661 20 6 0 2.091777 9.443504 4.033640 21 6 0 2.580961 7.822247 6.499323 22 6 0 2.227443 7.106036 7.620354 23 6 0 1.797220 5.503447 9.373218 24 6 0 1.660095 6.849270 9.749258 25 6 0 1.279788 7.324117 11.084757 26 6 0 1.086490 6.437883 12.147355 27 6 0 0.724823 6.907749 13.396101 28 6 0 0.552452 8.280024 13.595323 29 6 0 0.745387 9.175289 12.538746 30 6 0 1.106487 8.695441 11.294961 31 6 0 0.178053 8.769360 14.883572 32 1 0 5.059821 8.087024 0.492435 33 1 0 4.632976 5.108143 3.356891 34 1 0 1.257844 6.267795 3.199751 35 1 0 -0.142531 9.934039 1.572881 36 1 0 2.587617 8.896363 6.618275 37 1 0 1.651073 4.629206 9.985855 38 1 0 1.220130 5.374662 12.011978 39 1 0 0.576808 6.220015 14.215289 40 1 0 0.611285 10.235028 12.697882 41 1 0 1.257281 9.376954 10.471276 42 1 0 4.710497 8.546187 5.035056 43 1 0 5.017459 6.852200 5.486249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097555 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214524 0.000000 5 H 2.802506 4.447516 4.551040 0.965040 0.000000 6 N 6.820097 5.201080 5.442402 4.153632 4.669561 7 N 6.482605 5.219691 3.477660 4.011248 4.631931 8 N 5.300233 5.311402 3.620189 2.864829 3.618094 9 N 2.598499 7.661133 4.711920 4.189777 4.256066 10 N 9.320467 14.636257 11.544798 11.680800 11.610012 11 C 7.234263 5.127254 4.677168 4.576486 5.108326 12 C 5.566051 5.288920 4.853442 3.001309 3.659334 13 C 4.244606 5.769448 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407841 1.951935 15 C 4.525941 3.608988 2.354272 2.456200 2.518072 16 C 5.044412 2.343300 3.623751 2.777733 2.479682 17 C 6.334119 1.349196 4.078959 4.160386 3.810282 18 C 7.066174 2.369977 3.618088 5.045523 4.813179 19 C 6.731102 3.630053 2.369978 4.889199 4.850761 20 C 5.542343 4.055062 1.377705 3.755267 3.872343 21 C 2.802119 5.818188 2.842038 2.389656 2.695613 22 C 1.766697 6.674969 4.149598 2.851902 2.985377 23 C 1.676672 8.421580 6.558084 4.406595 4.362184 24 C 2.557422 8.563421 6.027479 4.878976 4.871116 25 C 3.983281 9.791750 7.034749 6.335241 6.302356 26 C 4.662694 10.858524 8.382766 7.271430 7.204841 27 C 6.038253 12.035562 9.398713 8.609341 8.534539 28 C 6.742910 12.248063 9.257797 9.101989 9.044020 29 C 6.300935 11.319598 8.061175 8.380897 8.351022 30 C 4.997654 10.063862 6.858334 7.001795 6.988530 31 C 8.164958 13.557437 10.503129 10.525013 10.459197 32 H 8.267716 5.377581 5.230342 5.589802 6.057716 33 H 5.022000 5.672085 5.466396 2.678214 3.331077 34 H 4.755612 2.554570 4.517278 2.435830 1.978159 35 H 8.062652 2.575053 4.533422 6.083172 5.788877 36 H 3.747757 6.103330 2.176102 3.367520 3.652130 37 H 2.407667 9.193595 7.622200 5.176937 5.088251 38 H 4.369170 10.884765 8.760421 7.109262 7.028656 39 H 6.719698 12.885110 10.419441 9.386715 9.295451 40 H 7.134815 11.680300 8.199587 9.014189 8.996259 41 H 4.954690 9.399877 5.924767 6.578884 6.597039 42 H 4.880713 6.212795 2.330436 3.293185 4.059507 43 H 3.899184 6.636991 3.885086 2.490561 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961772 6.874577 6.015459 0.000000 10 N 15.518758 14.279686 13.503656 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781471 14.308882 13 C 3.585227 2.425917 1.439071 4.668408 12.091642 14 C 4.258276 3.350298 2.454870 3.766078 11.340366 15 C 4.259972 3.190857 2.854705 4.638497 12.036746 16 C 4.138705 3.715837 3.435678 5.582429 12.903701 17 C 4.758300 4.280018 4.388510 6.623836 13.701887 18 C 5.457830 4.463515 4.867101 6.864467 13.683736 19 C 5.530367 4.019483 4.467484 6.156779 12.909562 20 C 4.938459 3.329321 3.468720 5.041667 12.103395 21 C 5.697680 4.545096 3.747187 2.370522 9.902164 22 C 6.694361 5.791321 4.835840 1.340661 8.877948 23 C 8.450485 7.932157 6.804229 2.298064 7.752217 24 C 8.842343 7.968568 6.989948 1.332645 6.837374 25 C 10.262441 9.269792 8.351270 2.430962 5.370098 26 C 11.269229 10.438362 9.436128 3.704618 4.818498 27 C 12.583722 11.653965 10.700473 4.843756 3.498982 28 C 12.974709 11.826410 10.995214 5.043823 2.586985 29 C 12.117566 10.814574 10.085956 4.204695 3.500366 30 C 10.749776 9.497694 8.737535 2.823694 4.818168 31 C 14.377153 13.174346 12.375905 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865740 16.320041 33 H 2.146638 3.226606 2.126069 6.599993 14.041985 34 H 3.986618 4.119348 3.586008 5.788204 13.128246 35 H 6.246953 5.343551 5.862460 7.799072 14.376485 36 H 6.182183 4.674795 4.144179 2.545855 9.701794 37 H 9.183063 8.835872 7.652647 3.329589 7.685615 38 H 11.127251 10.504565 9.411457 4.059602 5.615661 39 H 13.387680 12.560087 11.556552 5.802916 3.480617 40 H 12.604452 11.153054 10.533931 4.841950 3.481944 41 H 10.143186 8.746790 8.094942 2.463343 5.634118 42 H 4.202122 2.490420 2.046795 4.746051 11.935384 43 H 4.000006 3.233960 2.078026 4.609262 11.868559 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249276 3.197754 1.546400 0.000000 15 C 3.984046 3.592354 2.540080 1.555157 0.000000 16 C 4.081722 3.709262 3.552287 2.553961 1.394116 17 C 4.485629 4.663092 4.678777 3.815436 2.384124 18 C 4.847799 5.426174 5.058392 4.340417 2.785649 19 C 4.741971 5.335279 4.410791 3.855618 2.433616 20 C 4.282418 4.464681 3.141439 2.575060 1.390604 21 C 5.592756 4.603354 2.497442 1.472522 2.425418 22 C 6.770790 5.501937 3.562967 2.556026 3.608965 23 C 8.786019 7.184748 5.606672 4.706807 5.825931 24 C 8.968064 7.606335 5.666941 4.772798 5.748176 25 C 10.324671 9.031846 6.987473 6.140734 7.022881 26 C 11.442085 10.006120 8.098155 7.267249 8.223403 27 C 12.700816 11.326658 9.333759 8.525220 9.418237 28 C 12.948107 11.755962 9.596192 8.809801 9.573123 29 C 11.978233 10.945869 8.685513 7.912897 8.569992 30 C 10.639246 9.576093 7.346321 6.542739 7.242262 31 C 14.317995 13.163541 10.968463 10.203218 10.926077 32 H 1.077335 3.125969 4.441443 5.199539 4.728759 33 H 3.142880 1.075933 2.840743 3.308823 3.995760 34 H 4.282106 3.495287 3.790392 2.785244 2.174722 35 H 5.598797 6.358744 6.126811 5.422442 3.867315 36 H 5.844247 5.198172 2.903766 2.187073 2.666866 37 H 9.624069 7.911680 6.513325 5.650287 6.786146 38 H 11.426888 9.846736 8.134376 7.308613 8.355215 39 H 13.573563 12.114418 10.208657 9.407718 10.344273 40 H 12.357070 11.479125 9.141025 8.408392 8.944435 41 H 9.923947 9.025098 6.717566 5.936745 6.512911 42 H 3.739528 3.331359 1.083224 2.176254 2.843717 43 H 4.119797 2.786503 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550703 4.677726 4.974500 4.273516 2.991215 22 C 4.497212 5.667529 6.084634 5.491588 4.283303 23 C 6.433449 7.632068 8.226981 7.791540 6.642432 24 C 6.547998 7.637602 8.002293 7.396747 6.291637 25 C 7.853338 8.855839 9.102865 8.433919 7.407387 26 C 8.964086 10.004525 10.345990 9.747422 8.710725 27 C 10.189047 11.167678 11.419664 10.775179 9.795626 28 C 10.430982 11.308475 11.391171 10.650549 9.754435 29 C 9.500121 10.312216 10.280145 9.467318 8.615192 30 C 8.177337 9.045241 9.079718 8.286939 7.365948 31 C 11.789944 12.620306 12.642759 11.881132 11.038018 32 H 4.729231 4.848761 5.041814 5.011858 4.815543 33 H 4.036449 5.143748 6.065114 6.030920 5.070605 34 H 1.079269 2.127079 3.392539 3.892157 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948716 4.855136 4.842917 3.902200 2.688040 37 H 7.290116 8.496613 9.169829 8.804050 7.668152 38 H 8.999373 10.108096 10.586736 10.078868 8.998284 39 H 11.063581 12.066982 12.379558 11.778187 10.786658 40 H 9.919652 10.634324 10.463408 9.584557 8.825387 41 H 7.519203 8.317540 8.238558 7.371680 6.491839 42 H 4.060298 5.003691 5.087461 4.185638 2.943757 43 H 4.395974 5.619328 6.096596 5.470389 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792431 3.598290 2.551850 1.467538 0.000000 26 C 6.004180 4.716136 3.012332 2.499826 1.397100 27 C 7.200493 5.971300 4.393824 3.765317 2.413226 28 C 7.394433 6.315386 5.204326 4.250429 2.783114 29 C 6.455593 5.537948 4.960781 3.745437 2.413816 30 C 5.092612 4.157582 3.789333 2.470633 1.398124 31 C 8.773063 7.727935 6.606959 5.678413 4.211122 32 H 6.503656 7.732524 9.807534 9.938759 11.272442 33 H 4.631630 5.287276 6.662880 7.261673 8.710586 34 H 3.879965 4.602662 6.243945 6.587561 7.955476 35 H 6.012230 7.084230 9.178128 8.922915 9.965464 36 H 1.080704 2.083065 4.441432 3.854081 4.912416 37 H 4.818310 3.473109 1.077488 2.232654 2.933936 38 H 6.183195 4.826872 2.704195 2.736410 2.159553 39 H 8.131416 6.855859 5.044654 4.638416 3.393148 40 H 6.937094 6.179307 5.903193 4.610612 3.394477 41 H 4.466056 3.771742 4.062183 2.659465 2.142663 42 H 2.683857 3.863076 6.046908 5.865849 7.061310 43 H 2.811375 3.521794 5.224711 5.426339 6.748050 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423533 13.663362 13.857824 12.841816 11.519271 33 H 9.571730 10.922361 11.468958 10.768541 9.397755 34 H 8.950860 10.230308 10.612001 9.794537 8.452739 35 H 11.205048 12.235165 12.155570 11.027887 9.879930 36 H 6.234439 7.305033 7.293900 6.206737 4.909737 37 H 2.874394 4.204696 5.250114 5.291917 4.306344 38 H 1.080104 2.124025 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256099 9.406229 9.520418 8.510183 7.224790 43 H 7.745612 8.999754 9.366539 8.566508 7.241159 31 32 33 34 35 31 C 0.000000 32 H 15.211905 0.000000 33 H 12.888570 4.154640 0.000000 34 H 11.997310 5.009409 3.572254 0.000000 35 H 13.365394 5.625237 7.019788 4.248423 0.000000 36 H 8.610300 6.655279 5.400993 4.512645 5.829792 37 H 6.580144 10.663071 7.284524 6.992197 10.106256 38 H 4.566832 12.441864 9.307474 8.857451 11.472554 39 H 2.665477 14.556780 11.644465 11.036674 13.196284 40 H 2.667042 13.167244 11.389163 10.313654 11.154572 41 H 4.582822 10.756416 8.957262 7.908347 9.025035 42 H 10.843714 4.579111 3.826538 4.525508 6.120839 43 H 10.742674 5.144391 2.779159 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585167 2.201497 0.000000 39 H 8.301856 4.644656 2.446031 0.000000 40 H 6.531426 6.313595 4.946141 4.292323 0.000000 41 H 4.104434 4.788717 4.288762 4.944385 2.472119 42 H 2.671297 7.015214 8.421322 10.333206 8.852944 43 H 3.371086 6.043237 7.693372 9.814030 9.103051 41 42 43 41 H 0.000000 42 H 6.493640 0.000000 43 H 6.735267 1.779717 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): 0.3356623 0.0584122 0.0556086 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 2821.9890749305 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 = 2821.9538848071 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= -0.000049 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 2685 2458. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 1689 218. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.59D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001205 -0.000000260 -0.000000566 2 9 -0.000001743 0.000002885 0.000000623 3 9 0.000001050 -0.000000007 0.000000407 4 8 -0.000001625 0.000000081 -0.000000599 5 1 -0.000001770 0.000000690 -0.000000360 6 7 -0.000002458 -0.000000417 -0.000001142 7 7 -0.000000831 -0.000000636 -0.000000602 8 7 -0.000001253 -0.000000774 -0.000000839 9 7 0.000000618 -0.000000294 0.000000108 10 7 0.000003632 -0.000000761 0.000001045 11 6 -0.000001596 -0.000000451 -0.000000794 12 6 -0.000002148 -0.000000639 -0.000001127 13 6 -0.000000653 -0.000000953 -0.000000681 14 6 -0.000000687 -0.000000046 -0.000000317 15 6 -0.000000482 0.000000704 0.000000183 16 6 -0.000001205 0.000001489 0.000000211 17 6 -0.000001037 0.000002181 0.000000580 18 6 -0.000000158 0.000002186 0.000000919 19 6 0.000000554 0.000001557 0.000000852 20 6 0.000000355 0.000000711 0.000000490 21 6 0.000000029 -0.000000145 -0.000000063 22 6 -0.000000128 -0.000000234 -0.000000114 23 6 -0.000000610 -0.000000385 -0.000000439 24 6 0.000000369 -0.000000366 -0.000000043 25 6 0.000001024 -0.000000458 0.000000178 26 6 0.000000767 -0.000000608 0.000000035 27 6 0.000001424 -0.000000687 0.000000245 28 6 0.000002385 -0.000000621 0.000000642 29 6 0.000002675 -0.000000480 0.000000803 30 6 0.000001990 -0.000000404 0.000000578 31 6 0.000003078 -0.000000697 0.000000881 32 1 -0.000001542 -0.000000280 -0.000000712 33 1 -0.000002633 -0.000000716 -0.000001333 34 1 -0.000001931 0.000001505 -0.000000068 35 1 -0.000000032 0.000002818 0.000001255 36 1 0.000000756 -0.000000207 0.000000202 37 1 -0.000001024 -0.000000430 -0.000000601 38 1 0.000000031 -0.000000651 -0.000000269 39 1 0.000001226 -0.000000790 0.000000117 40 1 0.000003394 -0.000000429 0.000001109 41 1 0.000002198 -0.000000299 0.000000714 42 1 0.000000079 -0.000001184 -0.000000500 43 1 -0.000000886 -0.000001495 -0.000001008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003632 RMS 0.000001161 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 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 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 62 DE= -1.77D-11 DEPred=-5.37D-12 R= 3.30D+00 Trust test= 3.30D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 ITU= 1 0 Eigenvalues --- 0.00087 0.00333 0.00507 0.00613 0.00989 Eigenvalues --- 0.01171 0.01351 0.01515 0.01619 0.01839 Eigenvalues --- 0.01867 0.01882 0.01951 0.02080 0.02118 Eigenvalues --- 0.02123 0.02154 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02234 0.02253 0.02257 0.02267 Eigenvalues --- 0.02319 0.02365 0.02479 0.02500 0.02506 Eigenvalues --- 0.02696 0.02840 0.03748 0.04689 0.05425 Eigenvalues --- 0.05555 0.06423 0.06516 0.07159 0.07404 Eigenvalues --- 0.07969 0.08363 0.09133 0.11987 0.12708 Eigenvalues --- 0.14360 0.15748 0.15895 0.15956 0.15979 Eigenvalues --- 0.16004 0.16008 0.16016 0.16064 0.16092 Eigenvalues --- 0.16141 0.16667 0.19866 0.21684 0.22088 Eigenvalues --- 0.22714 0.23017 0.23062 0.23687 0.23806 Eigenvalues --- 0.23923 0.24331 0.24756 0.24910 0.25027 Eigenvalues --- 0.25142 0.25701 0.25865 0.25995 0.26946 Eigenvalues --- 0.28504 0.29428 0.33052 0.34065 0.34739 Eigenvalues --- 0.34917 0.35395 0.35535 0.35786 0.35847 Eigenvalues --- 0.35877 0.35932 0.35953 0.36154 0.36293 Eigenvalues --- 0.36431 0.36460 0.36809 0.38281 0.40819 Eigenvalues --- 0.41279 0.41436 0.42032 0.42357 0.42969 Eigenvalues --- 0.44023 0.45433 0.45700 0.46248 0.46702 Eigenvalues --- 0.46967 0.47122 0.47576 0.47884 0.50039 Eigenvalues --- 0.50266 0.52097 0.52218 0.52575 0.53628 Eigenvalues --- 0.53862 0.54920 0.55768 0.57130 0.57862 Eigenvalues --- 0.60689 0.67280 1.28886 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-6.29929253D-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= 8.65769916D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004278 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 3.33857 -0.00000 0.00000 -0.00000 -0.00000 3.33857 R2 3.16845 -0.00000 0.00000 0.00000 0.00000 3.16845 R3 2.54961 0.00000 0.00000 -0.00000 -0.00000 2.54961 R4 2.60348 0.00000 0.00000 -0.00000 -0.00000 2.60348 R5 1.82366 0.00000 0.00000 -0.00000 -0.00000 1.82366 R6 2.66043 0.00000 0.00000 -0.00000 -0.00000 2.66043 R7 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R8 2.49036 -0.00000 0.00000 -0.00000 -0.00000 2.49036 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48893 0.00000 0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 0.00000 0.00000 0.00000 0.00000 2.53972 R12 2.71945 0.00000 0.00000 -0.00000 -0.00000 2.71945 R13 2.53348 -0.00000 0.00000 -0.00000 -0.00000 2.53348 R14 2.51833 -0.00000 0.00000 0.00000 0.00000 2.51833 R15 2.19015 -0.00000 0.00000 0.00000 0.00000 2.19015 R16 2.03587 -0.00000 0.00000 -0.00000 -0.00000 2.03587 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92227 0.00000 0.00000 -0.00000 -0.00000 2.92227 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05588 0.00000 0.00000 -0.00000 -0.00000 2.05588 R21 2.93882 -0.00000 0.00000 0.00000 0.00000 2.93882 R22 2.78266 0.00000 0.00000 0.00000 0.00000 2.78266 R23 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R24 2.62786 0.00000 0.00000 0.00000 0.00000 2.62786 R25 2.61310 0.00000 0.00000 -0.00000 -0.00000 2.61310 R26 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R27 2.63003 0.00000 0.00000 0.00000 0.00000 2.63003 R28 2.61775 0.00000 0.00000 0.00000 0.00000 2.61775 R29 2.05252 -0.00000 0.00000 -0.00000 -0.00000 2.05252 R30 2.58171 0.00000 0.00000 0.00000 0.00000 2.58171 R31 2.60113 -0.00000 0.00000 0.00000 0.00000 2.60113 R32 2.04223 -0.00000 0.00000 -0.00000 -0.00000 2.04223 R33 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R34 2.03616 -0.00000 0.00000 -0.00000 -0.00000 2.03616 R35 2.77325 0.00000 0.00000 0.00000 0.00000 2.77325 R36 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R37 2.64207 0.00000 0.00000 0.00000 0.00000 2.64207 R38 2.61230 -0.00000 0.00000 -0.00000 -0.00000 2.61230 R39 2.04110 -0.00000 0.00000 -0.00000 -0.00000 2.04110 R40 2.64058 -0.00000 0.00000 -0.00000 -0.00000 2.64058 R41 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R42 2.64229 0.00000 0.00000 -0.00000 -0.00000 2.64229 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R45 2.04086 0.00000 0.00000 0.00000 0.00000 2.04086 R46 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 A1 1.55281 -0.00000 0.00000 0.00000 0.00000 1.55281 A2 1.90712 0.00000 0.00000 0.00000 0.00000 1.90712 A3 1.78887 -0.00000 0.00000 -0.00000 -0.00000 1.78887 A4 1.78510 -0.00000 0.00000 -0.00000 -0.00000 1.78510 A5 1.91589 0.00000 0.00000 -0.00000 -0.00000 1.91589 A6 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A7 2.25339 0.00000 0.00000 -0.00000 -0.00000 2.25339 A8 1.95723 0.00000 0.00000 0.00000 0.00000 1.95723 A9 2.01034 0.00000 0.00000 0.00000 0.00000 2.01034 A10 2.15090 -0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 -0.00000 0.00000 -0.00000 -0.00000 2.12192 A12 1.92446 0.00000 0.00000 0.00000 0.00000 1.92446 A13 2.21970 -0.00000 0.00000 -0.00000 -0.00000 2.21970 A14 2.13902 -0.00000 0.00000 0.00000 0.00000 2.13902 A15 1.92989 0.00000 0.00000 -0.00000 -0.00000 1.92989 A16 1.87877 -0.00000 0.00000 0.00000 0.00000 1.87877 A17 1.91740 0.00000 0.00000 -0.00000 -0.00000 1.91740 A18 1.92798 -0.00000 0.00000 0.00000 0.00000 1.92798 A19 1.88826 0.00000 0.00000 -0.00000 -0.00000 1.88826 A20 1.92181 -0.00000 0.00000 0.00000 0.00000 1.92181 A21 1.83125 0.00000 0.00000 0.00000 0.00000 1.83126 A22 1.95281 -0.00000 0.00000 -0.00000 -0.00000 1.95281 A23 1.95658 0.00000 0.00000 0.00000 0.00000 1.95658 A24 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A25 1.94803 0.00000 0.00000 0.00000 0.00000 1.94803 A26 1.85764 -0.00000 0.00000 -0.00000 -0.00000 1.85764 A27 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A28 2.12566 0.00000 0.00000 0.00000 0.00000 2.12566 A29 2.06198 -0.00000 0.00000 0.00000 0.00000 2.06198 A30 2.06487 0.00000 0.00000 -0.00000 -0.00000 2.06487 A31 2.13967 -0.00000 0.00000 0.00000 0.00000 2.13967 A32 2.07712 -0.00000 0.00000 -0.00000 -0.00000 2.07712 A33 2.06157 -0.00000 0.00000 -0.00000 -0.00000 2.06157 A34 2.08879 0.00000 0.00000 -0.00000 -0.00000 2.08879 A35 2.13195 0.00000 0.00000 0.00000 0.00000 2.13195 A36 2.08780 0.00000 0.00000 0.00000 0.00000 2.08780 A37 2.05453 -0.00000 0.00000 -0.00000 -0.00000 2.05453 A38 2.14004 -0.00000 0.00000 -0.00000 -0.00000 2.14004 A39 2.05210 -0.00000 0.00000 -0.00000 -0.00000 2.05210 A40 2.03362 -0.00000 0.00000 -0.00000 -0.00000 2.03362 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.16342 0.00000 0.00000 0.00000 0.00000 2.16342 A43 2.22609 0.00000 0.00000 0.00000 0.00000 2.22609 A44 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 A45 2.01429 -0.00000 0.00000 0.00000 0.00000 2.01429 A46 1.96825 0.00000 0.00000 -0.00000 -0.00000 1.96825 A47 2.19335 0.00000 0.00000 0.00000 0.00000 2.19335 A48 2.12024 -0.00000 0.00000 0.00000 0.00000 2.12024 A49 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A50 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10017 A51 2.22961 0.00000 0.00000 0.00000 0.00000 2.22961 A52 1.99306 -0.00000 0.00000 -0.00000 -0.00000 1.99306 A53 2.10157 -0.00000 0.00000 -0.00000 -0.00000 2.10157 A54 2.18851 0.00000 0.00000 0.00000 0.00000 2.18851 A55 2.12087 0.00000 0.00000 0.00000 0.00000 2.12087 A56 2.07865 -0.00000 0.00000 -0.00000 -0.00000 2.07865 A57 2.08366 -0.00000 0.00000 -0.00000 -0.00000 2.08366 A58 2.10324 0.00000 0.00000 0.00000 0.00000 2.10324 A59 2.10828 0.00000 0.00000 0.00000 0.00000 2.10828 A60 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07165 A61 2.08848 0.00000 0.00000 0.00000 0.00000 2.08848 A62 2.09983 -0.00000 0.00000 -0.00000 -0.00000 2.09983 A63 2.09488 0.00000 0.00000 0.00000 0.00000 2.09488 A64 2.09907 -0.00000 0.00000 -0.00000 -0.00000 2.09907 A65 2.09150 0.00000 0.00000 0.00000 0.00000 2.09150 A66 2.09262 -0.00000 0.00000 0.00000 0.00000 2.09262 A67 2.08761 0.00000 0.00000 0.00000 0.00000 2.08761 A68 2.09416 -0.00000 0.00000 -0.00000 -0.00000 2.09416 A69 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A70 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A71 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A73 3.14200 0.00000 0.00000 -0.00000 -0.00000 3.14200 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D1 -0.00594 0.00000 0.00000 0.00000 0.00000 -0.00594 D2 3.08046 0.00000 0.00000 0.00000 0.00000 3.08046 D3 0.00231 -0.00000 0.00000 0.00000 0.00000 0.00231 D4 3.13792 -0.00000 0.00000 0.00001 0.00001 3.13793 D5 -2.84931 -0.00000 0.00000 0.00000 0.00000 -2.84931 D6 -0.76889 0.00000 0.00000 0.00000 0.00000 -0.76888 D7 1.31659 -0.00000 0.00000 -0.00000 -0.00000 1.31659 D8 0.00314 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0.00000 -0.00000 -0.00000 0.00803 D27 -3.08098 -0.00000 0.00000 -0.00000 -0.00000 -3.08098 D28 -0.00635 0.00000 0.00000 0.00000 0.00000 -0.00634 D29 -3.13879 0.00000 0.00000 0.00000 0.00000 -3.13879 D30 1.21141 -0.00000 0.00000 0.00000 0.00000 1.21142 D31 -0.89141 0.00000 0.00000 0.00000 0.00000 -0.89140 D32 -2.94889 0.00000 0.00000 0.00000 0.00000 -2.94889 D33 -2.99383 -0.00000 0.00000 0.00000 0.00000 -2.99383 D34 1.18653 0.00000 0.00000 0.00000 0.00000 1.18653 D35 -0.87095 0.00000 0.00000 0.00000 0.00000 -0.87095 D36 -0.88908 -0.00000 0.00000 0.00000 0.00000 -0.88908 D37 -2.99190 0.00000 0.00000 0.00000 0.00000 -2.99190 D38 1.23380 0.00000 0.00000 0.00000 0.00000 1.23380 D39 -0.06905 -0.00000 0.00000 0.00000 0.00000 -0.06905 D40 -3.12420 -0.00000 0.00000 0.00000 0.00000 -3.12420 D41 1.95869 -0.00000 0.00000 0.00000 0.00000 1.95869 D42 -1.09646 -0.00000 0.00000 0.00000 0.00000 -1.09646 D43 -2.21183 0.00000 0.00000 0.00000 0.00000 -2.21182 D44 1.01621 -0.00000 0.00000 0.00000 0.00000 1.01622 D45 0.10711 -0.00000 0.00000 -0.00001 -0.00001 0.10710 D46 -3.02570 -0.00000 0.00000 -0.00000 -0.00000 -3.02571 D47 -1.94156 -0.00000 0.00000 -0.00001 -0.00001 -1.94156 D48 1.20882 -0.00000 0.00000 -0.00000 -0.00000 1.20882 D49 2.24751 -0.00000 0.00000 -0.00001 -0.00001 2.24751 D50 -0.88530 -0.00000 0.00000 -0.00000 -0.00000 -0.88530 D51 -3.08673 -0.00000 0.00000 -0.00000 -0.00000 -3.08673 D52 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D53 -0.02846 -0.00000 0.00000 0.00000 0.00000 -0.02846 D54 3.05321 0.00000 0.00000 -0.00000 -0.00000 3.05321 D55 0.03888 0.00000 0.00000 0.00000 0.00000 0.03888 D56 3.13427 0.00000 0.00000 0.00000 0.00000 3.13427 D57 -3.01772 -0.00000 0.00000 0.00000 0.00000 -3.01772 D58 0.07767 0.00000 0.00000 0.00000 0.00000 0.07767 D59 3.13592 0.00000 0.00000 0.00000 0.00000 3.13592 D60 -0.05089 -0.00000 0.00000 -0.00000 -0.00000 -0.05089 D61 0.05206 -0.00000 0.00000 0.00000 0.00000 0.05206 D62 -3.13475 -0.00000 0.00000 -0.00000 -0.00000 -3.13475 D63 -3.10158 -0.00000 0.00000 -0.00000 -0.00000 -3.10158 D64 0.08206 0.00000 0.00000 0.00000 0.00000 0.08206 D65 0.08592 0.00000 0.00000 0.00000 0.00000 0.08592 D66 -3.01363 0.00000 0.00000 0.00000 0.00000 -3.01363 D67 -0.03782 -0.00000 0.00000 -0.00000 -0.00000 -0.03782 D68 3.05958 -0.00000 0.00000 -0.00000 -0.00000 3.05958 D69 3.05048 0.00000 0.00000 -0.00000 -0.00000 3.05048 D70 -0.04363 0.00000 0.00000 -0.00000 -0.00000 -0.04363 D71 0.08517 -0.00000 0.00000 0.00000 0.00000 0.08518 D72 -3.11610 0.00000 0.00000 0.00001 0.00001 -3.11609 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01683 -0.00000 0.00000 0.00000 0.00000 0.01683 D75 0.00174 0.00000 0.00000 -0.00000 -0.00000 0.00174 D76 3.13365 -0.00000 0.00000 0.00000 0.00000 3.13365 D77 -3.13332 0.00000 0.00000 -0.00001 -0.00001 -3.13333 D78 -0.00141 -0.00000 0.00000 -0.00001 -0.00001 -0.00142 D79 -3.08870 -0.00000 0.00000 -0.00007 -0.00007 -3.08877 D80 0.05395 -0.00000 0.00000 -0.00006 -0.00006 0.05388 D81 0.06313 -0.00000 0.00000 -0.00007 -0.00007 0.06306 D82 -3.07741 -0.00000 0.00000 -0.00007 -0.00007 -3.07748 D83 -3.13849 0.00000 0.00000 0.00000 0.00000 -3.13849 D84 0.00762 -0.00000 0.00000 -0.00000 -0.00000 0.00762 D85 0.00205 0.00000 0.00000 -0.00000 -0.00000 0.00205 D86 -3.13503 -0.00000 0.00000 -0.00001 -0.00001 -3.13504 D87 3.13865 0.00000 0.00000 -0.00000 -0.00000 3.13865 D88 -0.00152 -0.00000 0.00000 -0.00000 -0.00000 -0.00152 D89 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D90 3.14110 -0.00000 0.00000 0.00000 0.00000 3.14110 D91 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13655 0.00000 0.00000 0.00001 0.00001 3.13655 D94 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00379 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14090 0.00000 0.00000 -0.00000 -0.00000 3.14090 D97 3.13939 0.00000 0.00000 0.00000 0.00000 3.13939 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00193 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D106 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000265 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-8.514566D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233003 5.345029 7.761935 2 9 0 -0.190515 7.364940 1.404132 3 9 0 2.984915 10.101591 4.850505 4 8 0 2.750467 5.900375 5.089311 5 1 0 1.807528 5.708599 5.015881 6 7 0 4.881588 6.221716 1.538574 7 7 0 4.823717 8.230837 2.567271 8 7 0 4.701908 7.230234 3.467399 9 7 0 1.897495 7.717777 8.766772 10 7 0 -0.126135 9.166923 15.928864 11 6 0 4.932416 7.573728 1.431005 12 6 0 4.726905 6.044488 2.835250 13 6 0 4.432872 7.515272 4.852064 14 6 0 2.936218 7.293472 5.171725 15 6 0 2.054724 8.057727 4.143427 16 6 0 1.276308 7.346424 3.231464 17 6 0 0.556273 8.057433 2.289057 18 6 0 0.540313 9.448875 2.264303 19 6 0 1.343748 10.158555 3.141669 20 6 0 2.091765 9.443496 4.033643 21 6 0 2.580975 7.822246 6.499324 22 6 0 2.227460 7.106035 7.620357 23 6 0 1.797241 5.503445 9.373221 24 6 0 1.660106 6.849269 9.749259 25 6 0 1.279791 7.324116 11.084755 26 6 0 1.086417 6.437878 12.147336 27 6 0 0.724743 6.907747 13.396079 28 6 0 0.552442 8.280028 13.595317 29 6 0 0.745453 9.175297 12.538757 30 6 0 1.106558 8.695448 11.294975 31 6 0 0.178035 8.769366 14.883563 32 1 0 5.059793 8.087043 0.492424 33 1 0 4.633001 5.108158 3.356883 34 1 0 1.257852 6.267779 3.199766 35 1 0 -0.142566 9.934009 1.572901 36 1 0 2.587625 8.896363 6.618275 37 1 0 1.651102 4.629204 9.985859 38 1 0 1.219997 5.374652 12.011947 39 1 0 0.576667 6.220009 14.215254 40 1 0 0.611406 10.235041 12.697905 41 1 0 1.257412 9.376964 10.471304 42 1 0 4.710499 8.546201 5.035048 43 1 0 5.017477 6.852216 5.486238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097544 0.000000 3 F 5.627315 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802503 4.447513 4.551040 0.965040 0.000000 6 N 6.820102 5.201083 5.442396 4.153633 4.669560 7 N 6.482608 5.219692 3.477653 4.011247 4.631929 8 N 5.300239 5.311405 3.620185 2.864829 3.618094 9 N 2.598499 7.661119 4.711920 4.189777 4.256063 10 N 9.320469 14.636226 11.544794 11.680800 11.610007 11 C 7.234266 5.127255 4.677160 4.576485 5.108323 12 C 5.566059 5.288924 4.853438 3.001311 3.659335 13 C 4.244611 5.769449 2.964055 2.344071 3.191134 14 C 3.316644 4.896562 2.826851 1.407840 1.951935 15 C 4.525937 3.608988 2.354272 2.456200 2.518071 16 C 5.044404 2.343300 3.623751 2.777732 2.479679 17 C 6.334110 1.349196 4.078959 4.160386 3.810280 18 C 7.066166 2.369977 3.618087 5.045522 4.813177 19 C 6.731097 3.630053 2.369978 4.889199 4.850760 20 C 5.542340 4.055062 1.377704 3.755266 3.872343 21 C 2.802119 5.818185 2.842039 2.389656 2.695613 22 C 1.766696 6.674960 4.149599 2.851902 2.985375 23 C 1.676672 8.421563 6.558084 4.406595 4.362179 24 C 2.557422 8.563402 6.027480 4.878976 4.871112 25 C 3.983282 9.791728 7.034749 6.335241 6.302352 26 C 4.662695 10.858473 8.382770 7.271430 7.204825 27 C 6.038255 12.035511 9.398716 8.609341 8.534524 28 C 6.742912 12.248035 9.257794 9.101989 9.044016 29 C 6.300936 11.319598 8.061168 8.380898 8.351028 30 C 4.997655 10.063868 6.858328 7.001796 6.988537 31 C 8.164960 13.557408 10.503126 10.525013 10.459192 32 H 8.267718 5.377581 5.230334 5.589800 6.057712 33 H 5.022010 5.672090 5.466394 2.678218 3.331081 34 H 4.755605 2.554570 4.517278 2.435830 1.978156 35 H 8.062642 2.575053 4.533422 6.083171 5.788874 36 H 3.747757 6.103328 2.176103 3.367521 3.652131 37 H 2.407666 9.193577 7.622200 5.176936 5.088246 38 H 4.369172 10.884692 8.760430 7.109263 7.028631 39 H 6.719700 12.885041 10.419446 9.386714 9.295430 40 H 7.134816 11.680319 8.199576 9.014190 8.996270 41 H 4.954691 9.399912 5.924756 6.578886 6.597058 42 H 4.880717 6.212799 2.330436 3.293185 4.059507 43 H 3.899193 6.636991 3.885087 2.490560 3.439893 6 7 8 9 10 6 N 0.000000 7 N 2.257905 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961774 6.874577 6.015462 0.000000 10 N 15.518762 14.279687 13.503662 7.582260 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781475 14.308890 13 C 3.585227 2.425917 1.439071 4.668413 12.091650 14 C 4.258275 3.350296 2.454870 3.766078 11.340365 15 C 4.259971 3.190855 2.854705 4.638491 12.036735 16 C 4.138706 3.715837 3.435681 5.582419 12.903682 17 C 4.758301 4.280017 4.388513 6.623824 13.701861 18 C 5.457829 4.463513 4.867102 6.864454 13.683708 19 C 5.530364 4.019479 4.467483 6.156770 12.909541 20 C 4.938456 3.329317 3.468719 5.041661 12.103381 21 C 5.697680 4.545094 3.747187 2.370522 9.902162 22 C 6.694363 5.791321 4.835843 1.340661 8.877948 23 C 8.450491 7.932161 6.804236 2.298064 7.752219 24 C 8.842348 7.968571 6.989955 1.332645 6.837375 25 C 10.262446 9.269794 8.351277 2.430962 5.370098 26 C 11.269245 10.438379 9.436150 3.704619 4.818498 27 C 12.583736 11.653979 10.700492 4.843757 3.498982 28 C 12.974714 11.826411 10.995220 5.043822 2.586985 29 C 12.117560 10.814563 10.085948 4.204692 3.500366 30 C 10.749770 9.497681 8.737525 2.823691 4.818168 31 C 14.377157 13.174347 12.375911 6.440304 1.158976 32 H 2.146073 2.093179 3.116517 8.865738 16.320039 33 H 2.146637 3.226606 2.126069 6.600001 14.041997 34 H 3.986620 4.119349 3.586011 5.788195 13.128229 35 H 6.246953 5.343550 5.862461 7.799058 14.376451 36 H 6.182181 4.674791 4.144177 2.545855 9.701791 37 H 9.183069 8.835875 7.652653 3.329590 7.685621 38 H 11.127277 10.504594 9.411493 4.059606 5.615660 39 H 13.387701 12.560110 11.556581 5.802917 3.480617 40 H 12.604439 11.153033 10.533913 4.841947 3.481945 41 H 10.143170 8.746764 8.094918 2.463339 5.634117 42 H 4.202122 2.490421 2.046795 4.746055 11.935391 43 H 4.000006 3.233961 2.078026 4.609272 11.868574 11 12 13 14 15 11 C 0.000000 12 C 2.086316 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249274 3.197754 1.546399 0.000000 15 C 3.984043 3.592354 2.540081 1.555157 0.000000 16 C 4.081721 3.709264 3.552288 2.553961 1.394116 17 C 4.485627 4.663094 4.678779 3.815436 2.384124 18 C 4.847796 5.426176 5.058393 4.340417 2.785649 19 C 4.741966 5.335279 4.410792 3.855618 2.433616 20 C 4.282412 4.464680 3.141439 2.575060 1.390604 21 C 5.592754 4.603355 2.497443 1.472522 2.425416 22 C 6.770790 5.501941 3.562971 2.556026 3.608960 23 C 8.786023 7.184756 5.606680 4.706808 5.825924 24 C 8.968066 7.606343 5.666949 4.772798 5.748169 25 C 10.324673 9.031854 6.987481 6.140735 7.022873 26 C 11.442098 10.006141 8.098181 7.267252 8.223386 27 C 12.700828 11.326678 9.333783 8.525222 9.418220 28 C 12.948109 11.755970 9.596200 8.809801 9.573113 29 C 11.978223 10.945865 8.685504 7.912893 8.569989 30 C 10.639236 9.576087 7.346311 6.542736 7.242261 31 C 14.317996 13.163549 10.968471 10.203217 10.926066 32 H 1.077335 3.125969 4.441443 5.199536 4.728754 33 H 3.142880 1.075933 2.840743 3.308825 3.995763 34 H 4.282107 3.495291 3.790394 2.785244 2.174722 35 H 5.598795 6.358746 6.126813 5.422442 3.867315 36 H 5.844243 5.198172 2.903765 2.187073 2.666865 37 H 9.624073 7.911688 6.513331 5.650287 6.786140 38 H 11.426912 9.846768 8.134417 7.308620 8.355194 39 H 13.573582 12.114444 10.208689 9.407721 10.344252 40 H 12.357052 11.479113 9.141004 8.408387 8.944437 41 H 9.923927 9.025082 6.717537 5.936739 6.512919 42 H 3.739529 3.331358 1.083224 2.176254 2.843718 43 H 4.119797 2.786502 1.087926 2.150642 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550700 4.677723 4.974497 4.273514 2.991214 22 C 4.497205 5.667521 6.084626 5.491582 4.283299 23 C 6.433438 7.632054 8.226967 7.791531 6.642427 24 C 6.547986 7.637587 8.002278 7.396736 6.291630 25 C 7.853323 8.855820 9.102846 8.433905 7.407378 26 C 8.964055 10.004483 10.345949 9.747394 8.710710 27 C 10.189017 11.167637 11.419622 10.775150 9.795610 28 C 10.430966 11.308452 11.391147 10.650530 9.754423 29 C 9.500120 10.312215 10.280142 9.467313 8.615187 30 C 8.177340 9.045245 9.079720 8.286938 7.365945 31 C 11.789927 12.620282 12.642733 11.881111 11.038006 32 H 4.729229 4.848758 5.041809 5.011851 4.815536 33 H 4.036453 5.143752 6.065117 6.030922 5.070606 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948715 4.855134 4.842915 3.902198 2.688039 37 H 7.290104 8.496598 9.169815 8.804041 7.668146 38 H 8.999330 10.108039 10.586681 10.078833 8.998266 39 H 11.063541 12.066927 12.379504 11.778151 10.786639 40 H 9.919662 10.634338 10.463420 9.584562 8.825386 41 H 7.519224 8.317568 8.238583 7.371695 6.491844 42 H 4.060301 5.003695 5.087464 4.185640 2.943759 43 H 4.395974 5.619329 6.096597 5.470390 4.169479 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515219 2.218117 1.404084 0.000000 25 C 4.792430 3.598290 2.551852 1.467539 0.000000 26 C 6.004183 4.716137 3.012333 2.499827 1.397100 27 C 7.200495 5.971302 4.393825 3.765318 2.413226 28 C 7.394432 6.315386 5.204328 4.250430 2.783114 29 C 6.455589 5.537946 4.960783 3.745437 2.413816 30 C 5.092608 4.157580 3.789335 2.470634 1.398124 31 C 8.773062 7.727935 6.606961 5.678414 4.211123 32 H 6.503653 7.732523 9.807537 9.938760 11.272442 33 H 4.631633 5.287282 6.662891 7.261684 8.710597 34 H 3.879963 4.602656 6.243933 6.587549 7.955463 35 H 6.012226 7.084221 9.178112 8.922896 9.965441 36 H 1.080704 2.083065 4.441433 3.854082 4.912416 37 H 4.818310 3.473108 1.077488 2.232655 2.933939 38 H 6.183202 4.826876 2.704195 2.736411 2.159554 39 H 8.131419 6.855860 5.044655 4.638417 3.393149 40 H 6.937087 6.179305 5.903196 4.610612 3.394477 41 H 4.466048 3.771739 4.062185 2.659465 2.142663 42 H 2.683857 3.863080 6.046915 5.865856 7.061318 43 H 2.811378 3.521801 5.224724 5.426352 6.748065 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785012 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423543 13.663371 13.857823 12.841805 11.519259 33 H 9.571755 10.922384 11.468970 10.768541 9.397753 34 H 8.950829 10.230277 10.611986 9.794538 8.452744 35 H 11.204999 12.235114 12.155541 11.027883 9.879933 36 H 6.234443 7.305036 7.293898 6.206730 4.909730 37 H 2.874396 4.204699 5.250120 5.291923 4.306350 38 H 1.080104 2.124024 3.375485 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387705 3.864593 3.385219 2.139423 1.079656 42 H 8.256127 9.406255 9.520425 8.510170 7.224774 43 H 7.745653 8.999791 9.366555 8.566500 7.241148 31 32 33 34 35 31 C 0.000000 32 H 15.211903 0.000000 33 H 12.888581 4.154639 0.000000 34 H 11.997294 5.009408 3.572260 0.000000 35 H 13.365362 5.625233 7.019791 4.248423 0.000000 36 H 8.610298 6.655274 5.400995 4.512644 5.829790 37 H 6.580150 10.663073 7.284535 6.992184 10.106239 38 H 4.566831 12.441885 9.307511 8.857407 11.472488 39 H 2.665477 14.556795 11.644496 11.036633 13.196218 40 H 2.667042 13.167225 11.389155 10.313666 11.154586 41 H 4.582822 10.756395 8.957249 7.908369 9.025065 42 H 10.843721 4.579112 3.826537 4.525510 6.120842 43 H 10.742690 5.144391 2.779157 4.438953 7.172008 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585176 2.201494 0.000000 39 H 8.301861 4.644658 2.446030 0.000000 40 H 6.531416 6.313602 4.946140 4.292323 0.000000 41 H 4.104421 4.788724 4.288762 4.944385 2.472119 42 H 2.671295 7.015220 8.421368 10.333243 8.852916 43 H 3.371087 6.043249 7.693434 9.814081 9.103028 41 42 43 41 H 0.000000 42 H 6.493601 0.000000 43 H 6.735230 1.779717 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): 0.3356618 0.0584123 0.0556087 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 2821.9893960201 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 = 2821.9542058940 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= 0.000064 -0.000035 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3433 1174. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 622. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3437 1202. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.63D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001232 -0.000000238 -0.000000572 2 9 -0.000001729 0.000002890 0.000000613 3 9 0.000001000 -0.000000050 0.000000364 4 8 -0.000001596 0.000000021 -0.000000583 5 1 -0.000001759 0.000000722 -0.000000349 6 7 -0.000002392 -0.000000412 -0.000001159 7 7 -0.000000858 -0.000000668 -0.000000626 8 7 -0.000001214 -0.000000858 -0.000000868 9 7 0.000000638 -0.000000286 0.000000059 10 7 0.000003650 -0.000000757 0.000001059 11 6 -0.000001603 -0.000000370 -0.000000845 12 6 -0.000002229 -0.000000622 -0.000001031 13 6 -0.000000678 -0.000000974 -0.000000607 14 6 -0.000000721 -0.000000041 -0.000000233 15 6 -0.000000466 0.000000774 0.000000150 16 6 -0.000001251 0.000001514 0.000000138 17 6 -0.000001054 0.000002238 0.000000578 18 6 -0.000000124 0.000002175 0.000000965 19 6 0.000000591 0.000001363 0.000000917 20 6 0.000000384 0.000000855 0.000000446 21 6 0.000000048 -0.000000237 -0.000000152 22 6 -0.000000069 -0.000000188 -0.000000113 23 6 -0.000000631 -0.000000362 -0.000000435 24 6 0.000000273 -0.000000407 0.000000046 25 6 0.000001064 -0.000000447 0.000000192 26 6 0.000000786 -0.000000606 -0.000000016 27 6 0.000001454 -0.000000645 0.000000271 28 6 0.000002405 -0.000000646 0.000000596 29 6 0.000002629 -0.000000467 0.000000823 30 6 0.000001995 -0.000000448 0.000000563 31 6 0.000003036 -0.000000688 0.000000898 32 1 -0.000001530 -0.000000281 -0.000000731 33 1 -0.000002650 -0.000000717 -0.000001320 34 1 -0.000001938 0.000001509 -0.000000050 35 1 -0.000000043 0.000002818 0.000001240 36 1 0.000000760 -0.000000178 0.000000210 37 1 -0.000001020 -0.000000444 -0.000000566 38 1 0.000000067 -0.000000671 -0.000000290 39 1 0.000001238 -0.000000790 0.000000127 40 1 0.000003382 -0.000000440 0.000001107 41 1 0.000002174 -0.000000292 0.000000698 42 1 0.000000085 -0.000001164 -0.000000505 43 1 -0.000000873 -0.000001483 -0.000001009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003650 RMS 0.000001160 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 0.000000026 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 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 63 DE= -2.27D-12 DEPred=-8.51D-12 R= 2.67D-01 Trust test= 2.67D-01 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 ITU= -1 1 0 Eigenvalues --- 0.00088 0.00352 0.00510 0.00611 0.00979 Eigenvalues --- 0.01171 0.01351 0.01510 0.01619 0.01839 Eigenvalues --- 0.01869 0.01877 0.01959 0.02078 0.02118 Eigenvalues --- 0.02122 0.02148 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02233 0.02253 0.02257 0.02267 Eigenvalues --- 0.02317 0.02368 0.02478 0.02498 0.02506 Eigenvalues --- 0.02697 0.02844 0.03746 0.04685 0.05421 Eigenvalues --- 0.05554 0.06429 0.06508 0.07158 0.07373 Eigenvalues --- 0.07966 0.08360 0.09127 0.11942 0.12694 Eigenvalues --- 0.14252 0.15746 0.15888 0.15955 0.15976 Eigenvalues --- 0.16004 0.16007 0.16015 0.16062 0.16089 Eigenvalues --- 0.16142 0.16666 0.19891 0.21635 0.22081 Eigenvalues --- 0.22708 0.23017 0.23058 0.23689 0.23806 Eigenvalues --- 0.23908 0.24314 0.24756 0.24904 0.25024 Eigenvalues --- 0.25144 0.25697 0.25864 0.25991 0.26960 Eigenvalues --- 0.28504 0.29439 0.33051 0.34026 0.34730 Eigenvalues --- 0.34918 0.35396 0.35534 0.35785 0.35847 Eigenvalues --- 0.35877 0.35931 0.35953 0.36152 0.36294 Eigenvalues --- 0.36433 0.36455 0.36810 0.38278 0.40815 Eigenvalues --- 0.41270 0.41430 0.41939 0.42321 0.42969 Eigenvalues --- 0.44010 0.45425 0.45675 0.46246 0.46693 Eigenvalues --- 0.46957 0.47124 0.47577 0.47858 0.50051 Eigenvalues --- 0.50260 0.51998 0.52219 0.52574 0.53603 Eigenvalues --- 0.53885 0.54900 0.55762 0.57135 0.57869 Eigenvalues --- 0.60695 0.67233 1.28885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-1.15542515D-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= 8.83308789D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004902 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 3.33857 -0.00000 0.00000 0.00000 0.00000 3.33857 R2 3.16845 -0.00000 0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 0.00000 0.00000 0.00000 0.00000 2.54961 R4 2.60348 -0.00000 0.00000 0.00000 0.00000 2.60348 R5 1.82366 -0.00000 0.00000 0.00000 0.00000 1.82366 R6 2.66043 0.00000 0.00000 0.00000 0.00000 2.66043 R7 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R8 2.49036 0.00000 0.00000 0.00000 0.00000 2.49036 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48893 -0.00000 0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 -0.00000 0.00000 -0.00000 -0.00000 2.53972 R12 2.71945 0.00000 0.00000 0.00000 0.00000 2.71945 R13 2.53348 -0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.51833 0.00000 0.00000 -0.00000 -0.00000 2.51833 R15 2.19015 -0.00000 0.00000 -0.00000 -0.00000 2.19015 R16 2.03587 0.00000 0.00000 0.00000 0.00000 2.03587 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92227 -0.00000 0.00000 0.00000 0.00000 2.92227 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05588 0.00000 0.00000 0.00000 0.00000 2.05588 R21 2.93882 0.00000 0.00000 -0.00000 -0.00000 2.93882 R22 2.78266 -0.00000 0.00000 -0.00000 -0.00000 2.78266 R23 2.63450 0.00000 0.00000 -0.00000 -0.00000 2.63450 R24 2.62786 -0.00000 0.00000 -0.00000 -0.00000 2.62786 R25 2.61310 0.00000 0.00000 0.00000 0.00000 2.61310 R26 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R27 2.63003 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R28 2.61775 -0.00000 0.00000 -0.00000 -0.00000 2.61775 R29 2.05252 0.00000 0.00000 0.00000 0.00000 2.05252 R30 2.58171 -0.00000 0.00000 -0.00000 -0.00000 2.58171 R31 2.60113 0.00000 0.00000 -0.00000 -0.00000 2.60113 R32 2.04223 0.00000 0.00000 0.00000 0.00000 2.04223 R33 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R34 2.03616 0.00000 0.00000 0.00000 0.00000 2.03616 R35 2.77325 -0.00000 0.00000 -0.00000 -0.00000 2.77325 R36 2.64014 -0.00000 0.00000 -0.00000 -0.00000 2.64014 R37 2.64207 -0.00000 0.00000 -0.00000 -0.00000 2.64207 R38 2.61230 0.00000 0.00000 0.00000 0.00000 2.61230 R39 2.04110 0.00000 0.00000 0.00000 0.00000 2.04110 R40 2.64058 -0.00000 0.00000 0.00000 0.00000 2.64058 R41 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R42 2.64229 -0.00000 0.00000 0.00000 0.00000 2.64229 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R45 2.04086 -0.00000 0.00000 -0.00000 -0.00000 2.04086 R46 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 A1 1.55281 0.00000 0.00000 -0.00000 -0.00000 1.55281 A2 1.90712 -0.00000 0.00000 -0.00000 -0.00000 1.90712 A3 1.78887 0.00000 0.00000 0.00000 0.00000 1.78887 A4 1.78510 0.00000 0.00000 0.00000 0.00000 1.78510 A5 1.91589 0.00000 0.00000 0.00000 0.00000 1.91589 A6 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A7 2.25339 -0.00000 0.00000 0.00000 0.00000 2.25339 A8 1.95723 -0.00000 0.00000 -0.00000 -0.00000 1.95723 A9 2.01034 -0.00000 0.00000 -0.00000 -0.00000 2.01034 A10 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 0.00000 0.00000 0.00000 0.00000 2.12192 A12 1.92446 -0.00000 0.00000 -0.00000 -0.00000 1.92446 A13 2.21970 0.00000 0.00000 0.00000 0.00000 2.21970 A14 2.13902 -0.00000 0.00000 -0.00000 -0.00000 2.13902 A15 1.92989 -0.00000 0.00000 0.00000 0.00000 1.92989 A16 1.87877 0.00000 0.00000 -0.00000 -0.00000 1.87877 A17 1.91740 -0.00000 0.00000 0.00000 0.00000 1.91740 A18 1.92798 0.00000 0.00000 -0.00000 -0.00000 1.92798 A19 1.88826 0.00000 0.00000 0.00000 0.00000 1.88826 A20 1.92181 -0.00000 0.00000 -0.00000 -0.00000 1.92181 A21 1.83126 -0.00000 0.00000 -0.00000 -0.00000 1.83125 A22 1.95281 0.00000 0.00000 0.00000 0.00000 1.95281 A23 1.95658 -0.00000 0.00000 -0.00000 -0.00000 1.95658 A24 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A25 1.94803 -0.00000 0.00000 -0.00000 -0.00000 1.94803 A26 1.85764 0.00000 0.00000 0.00000 0.00000 1.85764 A27 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A28 2.12566 -0.00000 0.00000 -0.00000 -0.00000 2.12566 A29 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 A30 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 A31 2.13967 -0.00000 0.00000 -0.00000 -0.00000 2.13967 A32 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A33 2.06157 0.00000 0.00000 0.00000 0.00000 2.06157 A34 2.08879 0.00000 0.00000 0.00000 0.00000 2.08879 A35 2.13195 -0.00000 0.00000 -0.00000 -0.00000 2.13195 A36 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A37 2.05453 -0.00000 0.00000 0.00000 0.00000 2.05453 A38 2.14004 0.00000 0.00000 0.00000 0.00000 2.14004 A39 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 A40 2.03362 -0.00000 0.00000 0.00000 0.00000 2.03362 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.16342 -0.00000 0.00000 -0.00000 -0.00000 2.16342 A43 2.22609 -0.00000 0.00000 -0.00000 -0.00000 2.22609 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01429 0.00000 0.00000 -0.00000 -0.00000 2.01429 A46 1.96825 -0.00000 0.00000 0.00000 0.00000 1.96825 A47 2.19335 -0.00000 0.00000 -0.00000 -0.00000 2.19335 A48 2.12024 0.00000 0.00000 -0.00000 -0.00000 2.12024 A49 1.95338 0.00000 0.00000 -0.00000 -0.00000 1.95338 A50 2.10017 0.00000 0.00000 0.00000 0.00000 2.10018 A51 2.22961 -0.00000 0.00000 -0.00000 -0.00000 2.22961 A52 1.99306 -0.00000 0.00000 0.00000 0.00000 1.99307 A53 2.10157 0.00000 0.00000 0.00000 0.00000 2.10157 A54 2.18851 -0.00000 0.00000 -0.00000 -0.00000 2.18851 A55 2.12087 -0.00000 0.00000 -0.00000 -0.00000 2.12087 A56 2.07865 0.00000 0.00000 0.00000 0.00000 2.07865 A57 2.08366 0.00000 0.00000 0.00000 0.00000 2.08366 A58 2.10324 -0.00000 0.00000 -0.00000 -0.00000 2.10324 A59 2.10828 -0.00000 0.00000 -0.00000 -0.00000 2.10828 A60 2.07165 0.00000 0.00000 0.00000 0.00000 2.07166 A61 2.08848 -0.00000 0.00000 -0.00000 -0.00000 2.08848 A62 2.09983 0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09488 0.00000 0.00000 -0.00000 -0.00000 2.09488 A64 2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A65 2.09150 -0.00000 0.00000 -0.00000 -0.00000 2.09150 A66 2.09262 0.00000 0.00000 -0.00000 -0.00000 2.09262 A67 2.08761 -0.00000 0.00000 -0.00000 -0.00000 2.08761 A68 2.09416 0.00000 0.00000 0.00000 0.00000 2.09416 A69 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A70 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A71 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A72 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A73 3.14200 0.00000 0.00000 0.00000 0.00000 3.14200 A74 3.14125 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00594 -0.00000 0.00000 -0.00000 -0.00000 -0.00594 D2 3.08046 -0.00000 0.00000 -0.00000 -0.00000 3.08046 D3 0.00231 0.00000 0.00000 -0.00000 -0.00000 0.00231 D4 3.13793 0.00000 0.00000 -0.00001 -0.00001 3.13792 D5 -2.84931 -0.00000 0.00000 -0.00000 -0.00000 -2.84931 D6 -0.76888 -0.00000 0.00000 -0.00000 -0.00000 -0.76889 D7 1.31659 0.00000 0.00000 0.00000 0.00000 1.31659 D8 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D9 3.13666 0.00000 0.00000 0.00000 0.00000 3.13666 D10 -0.01124 -0.00000 0.00000 -0.00000 -0.00000 -0.01124 D11 3.13337 -0.00000 0.00000 -0.00000 -0.00000 3.13337 D12 -0.01275 -0.00000 0.00000 -0.00000 -0.00000 -0.01275 D13 -3.04142 -0.00000 0.00000 -0.00000 -0.00000 -3.04142 D14 0.00595 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12773 0.00000 0.00000 0.00000 0.00000 -3.12773 D16 0.01588 0.00000 0.00000 0.00000 0.00000 0.01589 D17 -3.12856 0.00000 0.00000 0.00000 0.00000 -3.12856 D18 3.03232 0.00000 0.00000 0.00000 0.00000 3.03233 D19 -0.11212 0.00000 0.00000 0.00000 0.00000 -0.11212 D20 1.76021 0.00000 0.00000 0.00000 0.00000 1.76021 D21 -0.34729 0.00000 0.00000 0.00000 0.00000 -0.34728 D22 -2.43999 0.00000 0.00000 0.00000 0.00000 -2.43999 D23 -1.24429 0.00000 0.00000 0.00000 0.00000 -1.24429 D24 2.93140 0.00000 0.00000 0.00000 0.00000 2.93140 D25 0.83869 0.00000 0.00000 0.00000 0.00000 0.83870 D26 0.00803 0.00000 0.00000 0.00000 0.00000 0.00804 D27 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1.01621 D45 0.10710 0.00000 0.00000 0.00001 0.00001 0.10711 D46 -3.02571 -0.00000 0.00000 0.00000 0.00000 -3.02570 D47 -1.94156 0.00000 0.00000 0.00001 0.00001 -1.94156 D48 1.20882 0.00000 0.00000 0.00000 0.00000 1.20882 D49 2.24751 0.00000 0.00000 0.00001 0.00001 2.24751 D50 -0.88530 0.00000 0.00000 0.00000 0.00000 -0.88530 D51 -3.08673 0.00000 0.00000 0.00000 0.00000 -3.08673 D52 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D53 -0.02846 -0.00000 0.00000 -0.00000 -0.00000 -0.02846 D54 3.05321 0.00000 0.00000 0.00000 0.00000 3.05321 D55 0.03888 -0.00000 0.00000 -0.00000 -0.00000 0.03888 D56 3.13427 0.00000 0.00000 -0.00000 -0.00000 3.13427 D57 -3.01772 -0.00000 0.00000 -0.00000 -0.00000 -3.01772 D58 0.07767 0.00000 0.00000 -0.00000 -0.00000 0.07767 D59 3.13592 -0.00000 0.00000 -0.00000 -0.00000 3.13592 D60 -0.05089 -0.00000 0.00000 0.00000 0.00000 -0.05089 D61 0.05206 -0.00000 0.00000 -0.00000 -0.00000 0.05206 D62 -3.13475 -0.00000 0.00000 0.00000 0.00000 -3.13475 D63 -3.10158 0.00000 0.00000 0.00000 0.00000 -3.10158 D64 0.08206 0.00000 0.00000 -0.00000 -0.00000 0.08206 D65 0.08592 0.00000 0.00000 -0.00000 -0.00000 0.08591 D66 -3.01363 0.00000 0.00000 -0.00000 -0.00000 -3.01363 D67 -0.03782 -0.00000 0.00000 0.00000 0.00000 -0.03782 D68 3.05958 0.00000 0.00000 0.00000 0.00000 3.05958 D69 3.05048 0.00000 0.00000 0.00000 0.00000 3.05048 D70 -0.04363 -0.00000 0.00000 0.00000 0.00000 -0.04363 D71 0.08518 0.00000 0.00000 -0.00000 -0.00000 0.08517 D72 -3.11609 -0.00000 0.00000 -0.00001 -0.00001 -3.11610 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01683 0.00000 0.00000 -0.00000 -0.00000 0.01683 D75 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00174 D76 3.13365 0.00000 0.00000 -0.00000 -0.00000 3.13365 D77 -3.13333 -0.00000 0.00000 0.00001 0.00001 -3.13332 D78 -0.00142 0.00000 0.00000 0.00001 0.00001 -0.00141 D79 -3.08877 0.00000 0.00000 0.00008 0.00008 -3.08869 D80 0.05388 0.00000 0.00000 0.00007 0.00007 0.05395 D81 0.06306 0.00000 0.00000 0.00008 0.00008 0.06314 D82 -3.07748 0.00000 0.00000 0.00008 0.00008 -3.07740 D83 -3.13849 -0.00000 0.00000 -0.00000 -0.00000 -3.13849 D84 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D85 0.00205 -0.00000 0.00000 0.00000 0.00000 0.00205 D86 -3.13504 0.00000 0.00000 0.00001 0.00001 -3.13503 D87 3.13865 -0.00000 0.00000 0.00000 0.00000 3.13865 D88 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D89 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D90 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D91 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13655 -0.00000 0.00000 -0.00001 -0.00001 3.13654 D94 -0.00379 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D97 3.13939 -0.00000 0.00000 -0.00000 -0.00000 3.13939 D98 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D106 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000303 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-1.200688D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232971 5.345030 7.761929 2 9 0 -0.190498 7.364975 1.404105 3 9 0 2.984928 10.101591 4.850510 4 8 0 2.750439 5.900376 5.089306 5 1 0 1.807499 5.708609 5.015872 6 7 0 4.881588 6.221696 1.538586 7 7 0 4.823732 8.230818 2.567282 8 7 0 4.701904 7.230216 3.467409 9 7 0 1.897483 7.717779 8.766771 10 7 0 -0.126108 9.166915 15.928877 11 6 0 4.932434 7.573708 1.431017 12 6 0 4.726892 6.044470 2.835260 13 6 0 4.432862 7.515258 4.852072 14 6 0 2.936204 7.293471 5.171723 15 6 0 2.054724 8.057736 4.143420 16 6 0 1.276310 7.346443 3.231450 17 6 0 0.556289 8.057459 2.289037 18 6 0 0.540343 9.448902 2.264286 19 6 0 1.343776 10.158573 3.141660 20 6 0 2.091779 9.443505 4.033640 21 6 0 2.580960 7.822247 6.499323 22 6 0 2.227440 7.106036 7.620354 23 6 0 1.797216 5.503447 9.373217 24 6 0 1.660093 6.849270 9.749258 25 6 0 1.279787 7.324117 11.084757 26 6 0 1.086500 6.437883 12.147357 27 6 0 0.724834 6.907750 13.396104 28 6 0 0.552454 8.280024 13.595324 29 6 0 0.745377 9.175288 12.538744 30 6 0 1.106476 8.695440 11.294959 31 6 0 0.178055 8.769360 14.883573 32 1 0 5.059824 8.087021 0.492437 33 1 0 4.632972 5.108141 3.356892 34 1 0 1.257843 6.267798 3.199749 35 1 0 -0.142526 9.934043 1.572878 36 1 0 2.587616 8.896363 6.618275 37 1 0 1.651068 4.629207 9.985855 38 1 0 1.220149 5.374664 12.011982 39 1 0 0.576828 6.220016 14.215294 40 1 0 0.611268 10.235026 12.697878 41 1 0 1.257262 9.376953 10.471272 42 1 0 4.710497 8.546184 5.035057 43 1 0 5.017457 6.852197 5.486250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097556 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214524 0.000000 5 H 2.802507 4.447516 4.551040 0.965040 0.000000 6 N 6.820096 5.201079 5.442403 4.153632 4.669561 7 N 6.482605 5.219690 3.477661 4.011248 4.631931 8 N 5.300232 5.311401 3.620189 2.864829 3.618094 9 N 2.598499 7.661135 4.711920 4.189777 4.256067 10 N 9.320467 14.636261 11.544798 11.680800 11.610013 11 C 7.234262 5.127253 4.677168 4.576486 5.108326 12 C 5.566051 5.288919 4.853442 3.001308 3.659334 13 C 4.244605 5.769447 2.964057 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407841 1.951935 15 C 4.525942 3.608988 2.354272 2.456200 2.518072 16 C 5.044412 2.343300 3.623751 2.777733 2.479682 17 C 6.334120 1.349196 4.078959 4.160386 3.810282 18 C 7.066175 2.369977 3.618088 5.045523 4.813179 19 C 6.731103 3.630053 2.369978 4.889199 4.850761 20 C 5.542344 4.055062 1.377705 3.755267 3.872343 21 C 2.802119 5.818189 2.842038 2.389656 2.695613 22 C 1.766697 6.674970 4.149598 2.851902 2.985378 23 C 1.676672 8.421582 6.558084 4.406595 4.362185 24 C 2.557422 8.563423 6.027479 4.878976 4.871117 25 C 3.983281 9.791753 7.034749 6.335241 6.302357 26 C 4.662693 10.858531 8.382765 7.271430 7.204843 27 C 6.038253 12.035569 9.398713 8.609341 8.534541 28 C 6.742910 12.248066 9.257797 9.101989 9.044021 29 C 6.300934 11.319597 8.061176 8.380897 8.351022 30 C 4.997654 10.063860 6.858335 7.001795 6.988529 31 C 8.164958 13.557441 10.503129 10.525013 10.459198 32 H 8.267716 5.377580 5.230343 5.589802 6.057716 33 H 5.021999 5.672085 5.466396 2.678213 3.331077 34 H 4.755613 2.554570 4.517278 2.435830 1.978159 35 H 8.062653 2.575053 4.533422 6.083172 5.788877 36 H 3.747757 6.103330 2.176102 3.367520 3.652130 37 H 2.407667 9.193597 7.622200 5.176937 5.088252 38 H 4.369169 10.884775 8.760420 7.109262 7.028660 39 H 6.719698 12.885119 10.419441 9.386715 9.295454 40 H 7.134815 11.680297 8.199588 9.014189 8.996257 41 H 4.954690 9.399872 5.924769 6.578884 6.597037 42 H 4.880712 6.212795 2.330436 3.293185 4.059507 43 H 3.899183 6.636990 3.885087 2.490561 3.439895 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961772 6.874577 6.015458 0.000000 10 N 15.518757 14.279686 13.503655 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781470 14.308881 13 C 3.585227 2.425917 1.439071 4.668407 12.091641 14 C 4.258276 3.350298 2.454871 3.766078 11.340366 15 C 4.259972 3.190858 2.854705 4.638498 12.036748 16 C 4.138705 3.715837 3.435678 5.582430 12.903703 17 C 4.758300 4.280017 4.388510 6.623837 13.701890 18 C 5.457830 4.463514 4.867100 6.864468 13.683740 19 C 5.530367 4.019483 4.467484 6.156780 12.909565 20 C 4.938460 3.329322 3.468720 5.041668 12.103396 21 C 5.697680 4.545096 3.747187 2.370522 9.902164 22 C 6.694361 5.791321 4.835840 1.340661 8.877949 23 C 8.450484 7.932156 6.804228 2.298064 7.752216 24 C 8.842342 7.968567 6.989948 1.332645 6.837374 25 C 10.262440 9.269791 8.351269 2.430962 5.370098 26 C 11.269226 10.438360 9.436125 3.704618 4.818498 27 C 12.583720 11.653963 10.700470 4.843756 3.498982 28 C 12.974709 11.826409 10.995213 5.043823 2.586985 29 C 12.117567 10.814576 10.085957 4.204695 3.500366 30 C 10.749777 9.497696 8.737536 2.823695 4.818168 31 C 14.377152 13.174345 12.375904 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865740 16.320041 33 H 2.146638 3.226606 2.126069 6.599993 14.041984 34 H 3.986617 4.119347 3.586007 5.788205 13.128248 35 H 6.246952 5.343550 5.862459 7.799074 14.376490 36 H 6.182184 4.674795 4.144179 2.545855 9.701794 37 H 9.183063 8.835871 7.652646 3.329589 7.685614 38 H 11.127247 10.504560 9.411452 4.059602 5.615661 39 H 13.387677 12.560084 11.556548 5.802916 3.480617 40 H 12.604454 11.153057 10.533934 4.841951 3.481944 41 H 10.143188 8.746793 8.094946 2.463344 5.634118 42 H 4.202122 2.490420 2.046795 4.746050 11.935383 43 H 4.000006 3.233960 2.078026 4.609261 11.868557 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249277 3.197754 1.546400 0.000000 15 C 3.984046 3.592354 2.540080 1.555157 0.000000 16 C 4.081721 3.709261 3.552286 2.553961 1.394116 17 C 4.485628 4.663091 4.678777 3.815436 2.384124 18 C 4.847798 5.426174 5.058391 4.340417 2.785649 19 C 4.741971 5.335279 4.410791 3.855618 2.433616 20 C 4.282418 4.464681 3.141439 2.575060 1.390604 21 C 5.592756 4.603354 2.497442 1.472522 2.425418 22 C 6.770790 5.501936 3.562966 2.556026 3.608965 23 C 8.786018 7.184747 5.606671 4.706807 5.825932 24 C 8.968063 7.606334 5.666940 4.772797 5.748177 25 C 10.324670 9.031845 6.987472 6.140734 7.022882 26 C 11.442083 10.006117 8.098151 7.267249 8.223405 27 C 12.700815 11.326656 9.333756 8.525220 9.418239 28 C 12.948107 11.755961 9.596191 8.809802 9.573125 29 C 11.978234 10.945870 8.685514 7.912897 8.569992 30 C 10.639248 9.576094 7.346323 6.542740 7.242261 31 C 14.317995 13.163540 10.968462 10.203218 10.926078 32 H 1.077335 3.125969 4.441443 5.199539 4.728759 33 H 3.142880 1.075933 2.840743 3.308822 3.995760 34 H 4.282106 3.495286 3.790392 2.785243 2.174722 35 H 5.598796 6.358743 6.126811 5.422442 3.867315 36 H 5.844248 5.198172 2.903765 2.187073 2.666866 37 H 9.624069 7.911679 6.513324 5.650287 6.786147 38 H 11.426884 9.846731 8.134370 7.308612 8.355217 39 H 13.573560 12.114414 10.208652 9.407717 10.344276 40 H 12.357073 11.479127 9.141028 8.408393 8.944434 41 H 9.923950 9.025101 6.717570 5.936746 6.512909 42 H 3.739528 3.331359 1.083224 2.176254 2.843717 43 H 4.119797 2.786503 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550703 4.677726 4.974501 4.273517 2.991215 22 C 4.497213 5.667530 6.084635 5.491589 4.283303 23 C 6.433451 7.632070 8.226983 7.791541 6.642433 24 C 6.547999 7.637604 8.002295 7.396749 6.291637 25 C 7.853340 8.855841 9.102867 8.433921 7.407388 26 C 8.964091 10.004531 10.345996 9.747426 8.710727 27 C 10.189051 11.167684 11.419670 10.775183 9.795628 28 C 10.430985 11.308478 11.391174 10.650551 9.754436 29 C 9.500120 10.312215 10.280145 9.467319 8.615192 30 C 8.177336 9.045240 9.079718 8.286939 7.365948 31 C 11.789947 12.620310 12.642763 11.881135 11.038020 32 H 4.729231 4.848760 5.041813 5.011858 4.815543 33 H 4.036448 5.143748 6.065114 6.030920 5.070605 34 H 1.079269 2.127079 3.392539 3.892157 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948717 4.855137 4.842918 3.902200 2.688040 37 H 7.290117 8.496615 9.169831 8.804052 7.668152 38 H 8.999379 10.108104 10.586743 10.078874 8.998287 39 H 11.063587 12.066990 12.379565 11.778193 10.786661 40 H 9.919650 10.634322 10.463406 9.584557 8.825387 41 H 7.519200 8.317536 8.238554 7.371678 6.491838 42 H 4.060298 5.003691 5.087461 4.185637 2.943757 43 H 4.395974 5.619328 6.096596 5.470389 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792431 3.598290 2.551850 1.467538 0.000000 26 C 6.004179 4.716135 3.012332 2.499826 1.397100 27 C 7.200493 5.971300 4.393824 3.765317 2.413226 28 C 7.394433 6.315386 5.204325 4.250429 2.783114 29 C 6.455594 5.537948 4.960780 3.745437 2.413816 30 C 5.092613 4.157583 3.789332 2.470633 1.398124 31 C 8.773063 7.727935 6.606958 5.678413 4.211122 32 H 6.503657 7.732524 9.807534 9.938759 11.272442 33 H 4.631630 5.287275 6.662878 7.261672 8.710585 34 H 3.879965 4.602663 6.243946 6.587562 7.955478 35 H 6.012230 7.084231 9.178130 8.922917 9.965467 36 H 1.080704 2.083065 4.441432 3.854081 4.912416 37 H 4.818310 3.473109 1.077488 2.232653 2.933935 38 H 6.183194 4.826871 2.704195 2.736409 2.159553 39 H 8.131415 6.855858 5.044654 4.638416 3.393148 40 H 6.937095 6.179308 5.903193 4.610612 3.394477 41 H 4.466058 3.771743 4.062182 2.659465 2.142663 42 H 2.683857 3.863076 6.046908 5.865848 7.061309 43 H 2.811375 3.521793 5.224710 5.426337 6.748049 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423531 13.663361 13.857824 12.841818 11.519272 33 H 9.571727 10.922358 11.468957 10.768541 9.397755 34 H 8.950865 10.230312 10.612003 9.794536 8.452739 35 H 11.205055 12.235172 12.155575 11.027887 9.879930 36 H 6.234439 7.305033 7.293900 6.206738 4.909738 37 H 2.874394 4.204696 5.250113 5.291916 4.306343 38 H 1.080104 2.124025 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256095 9.406225 9.520417 8.510186 7.224792 43 H 7.745607 8.999749 9.366538 8.566509 7.241162 31 32 33 34 35 31 C 0.000000 32 H 15.211905 0.000000 33 H 12.888568 4.154640 0.000000 34 H 11.997312 5.009408 3.572253 0.000000 35 H 13.365399 5.625236 7.019788 4.248423 0.000000 36 H 8.610301 6.655279 5.400993 4.512646 5.829793 37 H 6.580143 10.663071 7.284523 6.992198 10.106258 38 H 4.566832 12.441861 9.307469 8.857458 11.472564 39 H 2.665477 14.556778 11.644461 11.036680 13.196294 40 H 2.667042 13.167246 11.389165 10.313652 11.154570 41 H 4.582822 10.756419 8.957264 7.908343 9.025031 42 H 10.843713 4.579111 3.826538 4.525507 6.120838 43 H 10.742672 5.144391 2.779159 4.438953 7.172006 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585166 2.201497 0.000000 39 H 8.301856 4.644656 2.446031 0.000000 40 H 6.531428 6.313594 4.946141 4.292323 0.000000 41 H 4.104436 4.788716 4.288762 4.944385 2.472119 42 H 2.671297 7.015213 8.421316 10.333201 8.852948 43 H 3.371086 6.043236 7.693363 9.814023 9.103055 41 42 43 41 H 0.000000 42 H 6.493646 0.000000 43 H 6.735273 1.779717 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): 0.3356624 0.0584122 0.0556086 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 2821.9890442656 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 = 2821.9538541420 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= -0.000074 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 611. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 2314 1829. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 611. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1925 1808. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.84D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001212 -0.000000257 -0.000000559 2 9 -0.000001744 0.000002881 0.000000617 3 9 0.000001050 -0.000000011 0.000000411 4 8 -0.000001622 0.000000078 -0.000000607 5 1 -0.000001774 0.000000688 -0.000000355 6 7 -0.000002476 -0.000000411 -0.000001158 7 7 -0.000000811 -0.000000632 -0.000000598 8 7 -0.000001282 -0.000000779 -0.000000862 9 7 0.000000618 -0.000000296 0.000000104 10 7 0.000003635 -0.000000762 0.000001037 11 6 -0.000001596 -0.000000455 -0.000000789 12 6 -0.000002113 -0.000000635 -0.000001105 13 6 -0.000000667 -0.000000954 -0.000000672 14 6 -0.000000692 -0.000000033 -0.000000316 15 6 -0.000000466 0.000000678 0.000000202 16 6 -0.000001199 0.000001491 0.000000211 17 6 -0.000001039 0.000002185 0.000000581 18 6 -0.000000166 0.000002167 0.000000915 19 6 0.000000549 0.000001599 0.000000846 20 6 0.000000366 0.000000699 0.000000496 21 6 0.000000032 -0.000000137 -0.000000083 22 6 -0.000000133 -0.000000245 -0.000000098 23 6 -0.000000591 -0.000000387 -0.000000459 24 6 0.000000372 -0.000000363 -0.000000029 25 6 0.000001018 -0.000000450 0.000000169 26 6 0.000000766 -0.000000608 0.000000031 27 6 0.000001419 -0.000000691 0.000000245 28 6 0.000002391 -0.000000628 0.000000632 29 6 0.000002682 -0.000000475 0.000000801 30 6 0.000001994 -0.000000413 0.000000572 31 6 0.000003069 -0.000000692 0.000000905 32 1 -0.000001544 -0.000000281 -0.000000713 33 1 -0.000002636 -0.000000718 -0.000001332 34 1 -0.000001935 0.000001503 -0.000000066 35 1 -0.000000036 0.000002820 0.000001255 36 1 0.000000752 -0.000000205 0.000000205 37 1 -0.000001026 -0.000000430 -0.000000608 38 1 0.000000024 -0.000000648 -0.000000265 39 1 0.000001224 -0.000000791 0.000000118 40 1 0.000003396 -0.000000426 0.000001111 41 1 0.000002202 -0.000000297 0.000000717 42 1 0.000000083 -0.000001183 -0.000000500 43 1 -0.000000882 -0.000001496 -0.000001008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003635 RMS 0.000001161 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 0.000000023 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 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 64 DE= 3.73D-11 DEPred=-1.20D-11 R=-3.11D+00 Trust test=-3.11D+00 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 ITU= -1 -1 1 0 Eigenvalues --- 0.00087 0.00330 0.00506 0.00613 0.00990 Eigenvalues --- 0.01170 0.01350 0.01516 0.01619 0.01839 Eigenvalues --- 0.01868 0.01883 0.01950 0.02081 0.02118 Eigenvalues --- 0.02123 0.02154 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02234 0.02253 0.02257 0.02269 Eigenvalues --- 0.02321 0.02366 0.02479 0.02501 0.02507 Eigenvalues --- 0.02699 0.02844 0.03754 0.04689 0.05425 Eigenvalues --- 0.05555 0.06422 0.06516 0.07160 0.07410 Eigenvalues --- 0.07970 0.08363 0.09133 0.11996 0.12711 Eigenvalues --- 0.14363 0.15749 0.15895 0.15954 0.15979 Eigenvalues --- 0.16004 0.16008 0.16016 0.16065 0.16093 Eigenvalues --- 0.16142 0.16676 0.19864 0.21671 0.22088 Eigenvalues --- 0.22715 0.23017 0.23064 0.23688 0.23807 Eigenvalues --- 0.23925 0.24332 0.24760 0.24911 0.25025 Eigenvalues --- 0.25147 0.25703 0.25865 0.26005 0.26965 Eigenvalues --- 0.28509 0.29458 0.33057 0.34071 0.34740 Eigenvalues --- 0.34917 0.35394 0.35535 0.35786 0.35848 Eigenvalues --- 0.35877 0.35932 0.35953 0.36155 0.36296 Eigenvalues --- 0.36434 0.36460 0.36808 0.38272 0.40830 Eigenvalues --- 0.41276 0.41432 0.42035 0.42373 0.42969 Eigenvalues --- 0.44028 0.45426 0.45703 0.46249 0.46683 Eigenvalues --- 0.46947 0.47124 0.47576 0.47842 0.50049 Eigenvalues --- 0.50279 0.52114 0.52221 0.52578 0.53611 Eigenvalues --- 0.53867 0.54919 0.55792 0.57159 0.57867 Eigenvalues --- 0.60700 0.67254 1.28886 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-1.24356336D-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: 0.47030 0.52970 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002561 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 3.33857 -0.00000 -0.00000 -0.00000 -0.00000 3.33857 R2 3.16845 -0.00000 0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 0.00000 -0.00000 0.00000 0.00000 2.54961 R4 2.60348 0.00000 -0.00000 -0.00000 -0.00000 2.60348 R5 1.82366 0.00000 -0.00000 0.00000 0.00000 1.82366 R6 2.66043 0.00000 -0.00000 0.00000 -0.00000 2.66043 R7 2.56481 -0.00000 -0.00000 -0.00000 -0.00000 2.56481 R8 2.49036 0.00000 -0.00000 0.00000 0.00000 2.49036 R9 2.55377 -0.00000 -0.00000 -0.00000 -0.00000 2.55377 R10 2.48893 0.00000 0.00000 0.00000 0.00000 2.48893 R11 2.53972 -0.00000 0.00000 -0.00000 -0.00000 2.53972 R12 2.71945 0.00000 -0.00000 0.00000 0.00000 2.71945 R13 2.53348 -0.00000 -0.00000 -0.00000 -0.00000 2.53348 R14 2.51833 -0.00000 0.00000 0.00000 0.00000 2.51833 R15 2.19015 -0.00000 0.00000 -0.00000 -0.00000 2.19015 R16 2.03587 -0.00000 -0.00000 0.00000 -0.00000 2.03587 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92227 0.00000 -0.00000 -0.00000 -0.00000 2.92227 R19 2.04700 0.00000 -0.00000 0.00000 -0.00000 2.04700 R20 2.05588 0.00000 -0.00000 0.00000 -0.00000 2.05588 R21 2.93882 -0.00000 0.00000 -0.00000 -0.00000 2.93882 R22 2.78266 -0.00000 0.00000 -0.00000 -0.00000 2.78266 R23 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R24 2.62786 0.00000 0.00000 0.00000 0.00000 2.62786 R25 2.61310 0.00000 -0.00000 0.00000 -0.00000 2.61310 R26 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R27 2.63003 0.00000 0.00000 -0.00000 0.00000 2.63003 R28 2.61775 0.00000 0.00000 0.00000 0.00000 2.61775 R29 2.05252 0.00000 -0.00000 0.00000 0.00000 2.05252 R30 2.58171 0.00000 0.00000 -0.00000 0.00000 2.58171 R31 2.60113 0.00000 0.00000 0.00000 0.00000 2.60113 R32 2.04223 -0.00000 -0.00000 0.00000 0.00000 2.04223 R33 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R34 2.03616 -0.00000 -0.00000 0.00000 -0.00000 2.03616 R35 2.77325 0.00000 0.00000 -0.00000 0.00000 2.77325 R36 2.64014 0.00000 0.00000 -0.00000 0.00000 2.64014 R37 2.64207 -0.00000 0.00000 -0.00000 0.00000 2.64207 R38 2.61230 0.00000 -0.00000 0.00000 -0.00000 2.61230 R39 2.04110 -0.00000 -0.00000 0.00000 -0.00000 2.04110 R40 2.64058 0.00000 -0.00000 -0.00000 -0.00000 2.64058 R41 2.04052 0.00000 -0.00000 0.00000 0.00000 2.04052 R42 2.64229 0.00000 -0.00000 0.00000 -0.00000 2.64229 R43 2.69855 0.00000 -0.00000 0.00000 0.00000 2.69855 R44 2.61004 0.00000 -0.00000 0.00000 -0.00000 2.61004 R45 2.04086 0.00000 0.00000 0.00000 0.00000 2.04086 R46 2.04025 -0.00000 -0.00000 0.00000 -0.00000 2.04025 A1 1.55281 -0.00000 0.00000 0.00000 0.00000 1.55281 A2 1.90712 0.00000 0.00000 -0.00000 0.00000 1.90712 A3 1.78887 -0.00000 -0.00000 0.00000 -0.00000 1.78887 A4 1.78510 -0.00000 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2.10828 A60 2.07166 -0.00000 -0.00000 0.00000 -0.00000 2.07165 A61 2.08848 0.00000 0.00000 -0.00000 0.00000 2.08848 A62 2.09983 -0.00000 -0.00000 -0.00000 -0.00000 2.09983 A63 2.09488 0.00000 0.00000 0.00000 0.00000 2.09488 A64 2.09907 -0.00000 -0.00000 0.00000 -0.00000 2.09907 A65 2.09150 0.00000 0.00000 0.00000 0.00000 2.09150 A66 2.09262 -0.00000 0.00000 -0.00000 0.00000 2.09262 A67 2.08761 0.00000 0.00000 -0.00000 0.00000 2.08761 A68 2.09416 -0.00000 -0.00000 0.00000 -0.00000 2.09416 A69 2.10141 0.00000 -0.00000 0.00000 0.00000 2.10141 A70 2.10431 0.00000 0.00000 -0.00000 0.00000 2.10431 A71 2.07958 0.00000 -0.00000 0.00000 0.00000 2.07958 A72 2.09930 -0.00000 -0.00000 -0.00000 -0.00000 2.09930 A73 3.14200 0.00000 -0.00000 0.00000 0.00000 3.14200 A74 3.14126 -0.00000 -0.00000 0.00000 -0.00000 3.14126 D1 -0.00594 0.00000 0.00000 -0.00000 0.00000 -0.00594 D2 3.08046 0.00000 0.00000 -0.00000 0.00000 3.08046 D3 0.00231 -0.00000 0.00000 0.00000 0.00000 0.00231 D4 3.13792 -0.00000 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0.00000 0.07767 D59 3.13592 0.00000 0.00000 -0.00000 -0.00000 3.13592 D60 -0.05089 -0.00000 -0.00000 -0.00000 -0.00000 -0.05089 D61 0.05206 -0.00000 0.00000 -0.00000 -0.00000 0.05206 D62 -3.13475 -0.00000 -0.00000 -0.00000 -0.00000 -3.13475 D63 -3.10158 0.00000 -0.00000 0.00000 0.00000 -3.10158 D64 0.08206 0.00000 0.00000 0.00000 0.00000 0.08206 D65 0.08591 0.00000 0.00000 0.00000 0.00000 0.08592 D66 -3.01363 0.00000 0.00000 0.00000 0.00000 -3.01363 D67 -0.03782 -0.00000 -0.00000 -0.00000 -0.00000 -0.03782 D68 3.05958 -0.00000 -0.00000 -0.00000 -0.00000 3.05958 D69 3.05048 0.00000 -0.00000 0.00000 -0.00000 3.05048 D70 -0.04363 -0.00000 -0.00000 -0.00000 -0.00000 -0.04363 D71 0.08517 -0.00000 0.00000 -0.00000 0.00000 0.08518 D72 -3.11610 0.00000 0.00000 -0.00000 0.00000 -3.11610 D73 -3.06508 -0.00000 0.00000 -0.00000 0.00000 -3.06508 D74 0.01683 -0.00000 0.00000 -0.00000 0.00000 0.01683 D75 0.00174 0.00000 -0.00000 -0.00000 -0.00000 0.00174 D76 3.13365 -0.00000 0.00000 0.00000 0.00000 3.13365 D77 -3.13332 0.00000 -0.00000 -0.00000 -0.00000 -3.13333 D78 -0.00141 -0.00000 -0.00000 0.00000 -0.00000 -0.00141 D79 -3.08869 -0.00000 -0.00004 -0.00000 -0.00004 -3.08873 D80 0.05395 -0.00000 -0.00004 -0.00000 -0.00004 0.05392 D81 0.06314 -0.00000 -0.00004 -0.00000 -0.00004 0.06310 D82 -3.07740 -0.00000 -0.00004 -0.00000 -0.00004 -3.07744 D83 -3.13849 0.00000 0.00000 -0.00000 0.00000 -3.13849 D84 0.00762 -0.00000 -0.00000 -0.00000 -0.00000 0.00762 D85 0.00205 0.00000 -0.00000 -0.00000 -0.00000 0.00205 D86 -3.13503 -0.00000 -0.00000 -0.00000 -0.00000 -3.13503 D87 3.13865 0.00000 -0.00000 0.00000 -0.00000 3.13865 D88 -0.00152 -0.00000 -0.00000 0.00000 -0.00000 -0.00152 D89 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D90 3.14110 -0.00000 0.00000 0.00000 0.00000 3.14110 D91 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D92 -3.14097 -0.00000 -0.00000 0.00000 -0.00000 -3.14097 D93 3.13654 0.00000 0.00000 0.00000 0.00000 3.13655 D94 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00380 D95 -0.00096 0.00000 0.00000 -0.00000 0.00000 -0.00096 D96 3.14090 0.00000 -0.00000 -0.00000 -0.00000 3.14090 D97 3.13939 0.00000 0.00000 0.00000 0.00000 3.13939 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00193 D99 0.00110 0.00000 0.00000 -0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 -0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 -0.00000 0.00000 -3.14077 D102 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00012 D103 0.00035 -0.00000 -0.00000 0.00000 -0.00000 0.00035 D104 3.14051 0.00000 -0.00000 0.00000 -0.00000 3.14051 D105 -3.14053 -0.00000 -0.00000 0.00000 -0.00000 -3.14053 D106 -0.00037 0.00000 -0.00000 -0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.106607D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232988 5.345030 7.761932 2 9 0 -0.190507 7.364957 1.404118 3 9 0 2.984920 10.101591 4.850508 4 8 0 2.750453 5.900376 5.089308 5 1 0 1.807514 5.708604 5.015877 6 7 0 4.881589 6.221706 1.538580 7 7 0 4.823725 8.230828 2.567277 8 7 0 4.701906 7.230225 3.467404 9 7 0 1.897488 7.717778 8.766771 10 7 0 -0.126121 9.166919 15.928871 11 6 0 4.932426 7.573719 1.431011 12 6 0 4.726899 6.044479 2.835256 13 6 0 4.432866 7.515266 4.852069 14 6 0 2.936210 7.293472 5.171724 15 6 0 2.054724 8.057731 4.143423 16 6 0 1.276309 7.346433 3.231456 17 6 0 0.556280 8.057445 2.289046 18 6 0 0.540327 9.448888 2.264294 19 6 0 1.343761 10.158564 3.141664 20 6 0 2.091771 9.443500 4.033641 21 6 0 2.580966 7.822247 6.499323 22 6 0 2.227450 7.106036 7.620355 23 6 0 1.797230 5.503446 9.373219 24 6 0 1.660100 6.849269 9.749259 25 6 0 1.279789 7.324117 11.084756 26 6 0 1.086457 6.437881 12.147346 27 6 0 0.724787 6.907748 13.396091 28 6 0 0.552448 8.280026 13.595321 29 6 0 0.745418 9.175293 12.538751 30 6 0 1.106520 8.695444 11.294968 31 6 0 0.178045 8.769363 14.883568 32 1 0 5.059811 8.087032 0.492431 33 1 0 4.632986 5.108150 3.356888 34 1 0 1.257847 6.267788 3.199757 35 1 0 -0.142547 9.934025 1.572889 36 1 0 2.587619 8.896363 6.618275 37 1 0 1.651087 4.629205 9.985857 38 1 0 1.220069 5.374657 12.011964 39 1 0 0.576744 6.220012 14.215273 40 1 0 0.611341 10.235034 12.697893 41 1 0 1.257341 9.376959 10.471289 42 1 0 4.710497 8.546193 5.035052 43 1 0 5.017466 6.852207 5.486244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097551 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802505 4.447515 4.551040 0.965040 0.000000 6 N 6.820099 5.201082 5.442400 4.153633 4.669561 7 N 6.482607 5.219692 3.477657 4.011247 4.631931 8 N 5.300235 5.311403 3.620187 2.864829 3.618095 9 N 2.598499 7.661127 4.711920 4.189777 4.256064 10 N 9.320468 14.636245 11.544796 11.680800 11.610010 11 C 7.234264 5.127255 4.677165 4.576486 5.108326 12 C 5.566054 5.288922 4.853440 3.001309 3.659335 13 C 4.244608 5.769448 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407840 1.951935 15 C 4.525940 3.608988 2.354272 2.456200 2.518072 16 C 5.044409 2.343300 3.623751 2.777732 2.479681 17 C 6.334116 1.349196 4.078959 4.160386 3.810282 18 C 7.066171 2.369977 3.618088 5.045523 4.813179 19 C 6.731100 3.630053 2.369978 4.889199 4.850761 20 C 5.542342 4.055062 1.377705 3.755267 3.872343 21 C 2.802119 5.818187 2.842038 2.389656 2.695613 22 C 1.766696 6.674965 4.149599 2.851902 2.985376 23 C 1.676672 8.421573 6.558084 4.406595 4.362182 24 C 2.557422 8.563413 6.027479 4.878976 4.871114 25 C 3.983282 9.791741 7.034749 6.335241 6.302354 26 C 4.662694 10.858502 8.382767 7.271430 7.204833 27 C 6.038254 12.035540 9.398714 8.609341 8.534532 28 C 6.742911 12.248051 9.257796 9.101989 9.044018 29 C 6.300935 11.319599 8.061172 8.380897 8.351025 30 C 4.997655 10.063866 6.858331 7.001795 6.988533 31 C 8.164959 13.557425 10.503128 10.525013 10.459194 32 H 8.267717 5.377583 5.230339 5.589802 6.057716 33 H 5.022003 5.672087 5.466395 2.678215 3.331079 34 H 4.755609 2.554570 4.517278 2.435830 1.978158 35 H 8.062648 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103329 2.176103 3.367520 3.652130 37 H 2.407666 9.193588 7.622200 5.176936 5.088249 38 H 4.369171 10.884733 8.760425 7.109262 7.028644 39 H 6.719699 12.885079 10.419443 9.386715 9.295441 40 H 7.134815 11.680310 8.199582 9.014190 8.996264 41 H 4.954690 9.399894 5.924762 6.578885 6.597048 42 H 4.880714 6.212797 2.330436 3.293185 4.059507 43 H 3.899187 6.636991 3.885086 2.490561 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961773 6.874577 6.015460 0.000000 10 N 15.518759 14.279686 13.503658 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781472 14.308885 13 C 3.585227 2.425917 1.439071 4.668410 12.091645 14 C 4.258276 3.350297 2.454870 3.766078 11.340365 15 C 4.259972 3.190857 2.854705 4.638495 12.036742 16 C 4.138706 3.715838 3.435679 5.582425 12.903694 17 C 4.758302 4.280018 4.388512 6.623831 13.701876 18 C 5.457831 4.463515 4.867101 6.864461 13.683724 19 C 5.530367 4.019482 4.467484 6.156775 12.909553 20 C 4.938458 3.329320 3.468720 5.041665 12.103389 21 C 5.697680 4.545095 3.747187 2.370522 9.902163 22 C 6.694362 5.791321 4.835842 1.340661 8.877948 23 C 8.450487 7.932158 6.804232 2.298064 7.752218 24 C 8.842345 7.968569 6.989951 1.332645 6.837375 25 C 10.262443 9.269793 8.351273 2.430962 5.370098 26 C 11.269236 10.438370 9.436137 3.704618 4.818498 27 C 12.583728 11.653971 10.700481 4.843757 3.498982 28 C 12.974711 11.826410 10.995216 5.043823 2.586985 29 C 12.117563 10.814569 10.085952 4.204693 3.500366 30 C 10.749773 9.497688 8.737530 2.823693 4.818168 31 C 14.377155 13.174346 12.375907 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865739 16.320040 33 H 2.146638 3.226606 2.126069 6.599996 14.041989 34 H 3.986620 4.119349 3.586009 5.788200 13.128239 35 H 6.246954 5.343552 5.862461 7.799066 14.376471 36 H 6.182183 4.674793 4.144178 2.545855 9.701793 37 H 9.183065 8.835873 7.652649 3.329590 7.685618 38 H 11.127263 10.504578 9.411473 4.059604 5.615660 39 H 13.387690 12.560097 11.556565 5.802917 3.480617 40 H 12.604446 11.153044 10.533922 4.841949 3.481945 41 H 10.143179 8.746778 8.094931 2.463341 5.634118 42 H 4.202122 2.490420 2.046795 4.746052 11.935386 43 H 4.000006 3.233961 2.078026 4.609266 11.868565 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249276 3.197754 1.546399 0.000000 15 C 3.984046 3.592354 2.540080 1.555157 0.000000 16 C 4.081722 3.709263 3.552287 2.553961 1.394116 17 C 4.485629 4.663093 4.678778 3.815436 2.384124 18 C 4.847799 5.426175 5.058392 4.340417 2.785649 19 C 4.741970 5.335279 4.410792 3.855618 2.433616 20 C 4.282416 4.464680 3.141439 2.575060 1.390604 21 C 5.592756 4.603355 2.497442 1.472522 2.425417 22 C 6.770790 5.501938 3.562968 2.556026 3.608963 23 C 8.786020 7.184751 5.606675 4.706807 5.825928 24 C 8.968065 7.606338 5.666944 4.772798 5.748173 25 C 10.324672 9.031849 6.987476 6.140734 7.022878 26 C 11.442091 10.006129 8.098166 7.267251 8.223396 27 C 12.700822 11.326667 9.333769 8.525221 9.418230 28 C 12.948108 11.755965 9.596195 8.809801 9.573119 29 C 11.978229 10.945867 8.685508 7.912895 8.569991 30 C 10.639242 9.576090 7.346316 6.542738 7.242262 31 C 14.317995 13.163544 10.968466 10.203218 10.926072 32 H 1.077335 3.125969 4.441443 5.199538 4.728758 33 H 3.142880 1.075933 2.840743 3.308823 3.995761 34 H 4.282108 3.495289 3.790393 2.785244 2.174722 35 H 5.598798 6.358745 6.126812 5.422442 3.867315 36 H 5.844246 5.198172 2.903765 2.187073 2.666865 37 H 9.624071 7.911683 6.513327 5.650287 6.786144 38 H 11.426899 9.846750 8.134394 7.308616 8.355205 39 H 13.573571 12.114429 10.208671 9.407719 10.344264 40 H 12.357062 11.479119 9.141015 8.408390 8.944436 41 H 9.923938 9.025091 6.717552 5.936743 6.512915 42 H 3.739528 3.331358 1.083224 2.176254 2.843717 43 H 4.119797 2.786502 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550702 4.677724 4.974499 4.273515 2.991215 22 C 4.497210 5.667526 6.084631 5.491585 4.283301 23 C 6.433445 7.632062 8.226976 7.791536 6.642430 24 C 6.547993 7.637596 8.002287 7.396743 6.291634 25 C 7.853332 8.855831 9.102857 8.433913 7.407383 26 C 8.964073 10.004507 10.345972 9.747410 8.710719 27 C 10.189034 11.167660 11.419646 10.775166 9.795619 28 C 10.430976 11.308466 11.391161 10.650541 9.754430 29 C 9.500121 10.312216 10.280145 9.467316 8.615190 30 C 8.177339 9.045244 9.079720 8.286940 7.365947 31 C 11.789937 12.620296 12.642748 11.881123 11.038013 32 H 4.729232 4.848761 5.041814 5.011857 4.815541 33 H 4.036450 5.143750 6.065116 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948716 4.855135 4.842916 3.902199 2.688039 37 H 7.290111 8.496607 9.169823 8.804046 7.668149 38 H 8.999354 10.108070 10.586711 10.078853 8.998276 39 H 11.063564 12.066958 12.379534 11.778171 10.786650 40 H 9.919658 10.634331 10.463414 9.584560 8.825387 41 H 7.519213 8.317554 8.238570 7.371688 6.491842 42 H 4.060299 5.003693 5.087463 4.185639 2.943758 43 H 4.395974 5.619329 6.096596 5.470390 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792430 3.598290 2.551851 1.467538 0.000000 26 C 6.004181 4.716136 3.012332 2.499826 1.397100 27 C 7.200494 5.971301 4.393825 3.765318 2.413226 28 C 7.394432 6.315386 5.204327 4.250429 2.783114 29 C 6.455591 5.537947 4.960782 3.745437 2.413816 30 C 5.092610 4.157581 3.789334 2.470634 1.398124 31 C 8.773062 7.727935 6.606960 5.678414 4.211122 32 H 6.503655 7.732524 9.807536 9.938760 11.272442 33 H 4.631631 5.287278 6.662884 7.261677 8.710590 34 H 3.879964 4.602660 6.243940 6.587556 7.955471 35 H 6.012228 7.084226 9.178121 8.922907 9.965454 36 H 1.080704 2.083065 4.441432 3.854082 4.912416 37 H 4.818310 3.473108 1.077488 2.232654 2.933937 38 H 6.183198 4.826874 2.704195 2.736410 2.159553 39 H 8.131417 6.855859 5.044654 4.638417 3.393148 40 H 6.937091 6.179306 5.903195 4.610612 3.394477 41 H 4.466053 3.771741 4.062184 2.659465 2.142663 42 H 2.683857 3.863078 6.046911 5.865852 7.061313 43 H 2.811376 3.521796 5.224716 5.426344 6.748056 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423538 13.663366 13.857824 12.841812 11.519266 33 H 9.571740 10.922371 11.468962 10.768540 9.397753 34 H 8.950847 10.230295 10.611995 9.794538 8.452742 35 H 11.205026 12.235143 12.155558 11.027886 9.879932 36 H 6.234441 7.305034 7.293899 6.206734 4.909734 37 H 2.874395 4.204698 5.250117 5.291920 4.306347 38 H 1.080104 2.124024 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256111 9.406240 9.520421 8.510177 7.224782 43 H 7.745630 8.999770 9.366545 8.566503 7.241153 31 32 33 34 35 31 C 0.000000 32 H 15.211905 0.000000 33 H 12.888574 4.154640 0.000000 34 H 11.997304 5.009410 3.572256 0.000000 35 H 13.365380 5.625238 7.019789 4.248423 0.000000 36 H 8.610299 6.655277 5.400994 4.512645 5.829791 37 H 6.580147 10.663072 7.284528 6.992192 10.106249 38 H 4.566832 12.441874 9.307490 8.857431 11.472525 39 H 2.665477 14.556787 11.644478 11.036656 13.196255 40 H 2.667042 13.167236 11.389159 10.313660 11.154580 41 H 4.582822 10.756407 8.957255 7.908358 9.025050 42 H 10.843716 4.579111 3.826537 4.525509 6.120840 43 H 10.742680 5.144391 2.779158 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585171 2.201495 0.000000 39 H 8.301859 4.644657 2.446030 0.000000 40 H 6.531422 6.313598 4.946141 4.292323 0.000000 41 H 4.104428 4.788720 4.288762 4.944385 2.472119 42 H 2.671296 7.015216 8.421343 10.333222 8.852931 43 H 3.371087 6.043241 7.693399 9.814053 9.103039 41 42 43 41 H 0.000000 42 H 6.493622 0.000000 43 H 6.735249 1.779717 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): 0.3356620 0.0584122 0.0556087 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 2821.9891785279 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 = 2821.9539884046 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= 0.000039 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3435 1156. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 2142 1809. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.54D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001202 -0.000000261 -0.000000591 2 9 -0.000001742 0.000002890 0.000000625 3 9 0.000001005 -0.000000039 0.000000364 4 8 -0.000001623 0.000000067 -0.000000591 5 1 -0.000001759 0.000000705 -0.000000362 6 7 -0.000002440 -0.000000433 -0.000001122 7 7 -0.000000843 -0.000000632 -0.000000618 8 7 -0.000001228 -0.000000793 -0.000000823 9 7 0.000000623 -0.000000287 0.000000114 10 7 0.000003632 -0.000000755 0.000001069 11 6 -0.000001598 -0.000000422 -0.000000804 12 6 -0.000002182 -0.000000652 -0.000001131 13 6 -0.000000642 -0.000000953 -0.000000669 14 6 -0.000000696 -0.000000084 -0.000000291 15 6 -0.000000505 0.000000799 0.000000135 16 6 -0.000001226 0.000001487 0.000000194 17 6 -0.000001037 0.000002175 0.000000585 18 6 -0.000000140 0.000002213 0.000000933 19 6 0.000000592 0.000001434 0.000000900 20 6 0.000000379 0.000000786 0.000000493 21 6 0.000000034 -0.000000162 -0.000000060 22 6 -0.000000104 -0.000000213 -0.000000152 23 6 -0.000000640 -0.000000371 -0.000000400 24 6 0.000000344 -0.000000382 -0.000000028 25 6 0.000001039 -0.000000470 0.000000188 26 6 0.000000777 -0.000000602 0.000000030 27 6 0.000001442 -0.000000663 0.000000251 28 6 0.000002382 -0.000000608 0.000000644 29 6 0.000002649 -0.000000494 0.000000822 30 6 0.000001978 -0.000000403 0.000000591 31 6 0.000003086 -0.000000714 0.000000824 32 1 -0.000001537 -0.000000279 -0.000000717 33 1 -0.000002634 -0.000000710 -0.000001333 34 1 -0.000001930 0.000001503 -0.000000067 35 1 -0.000000035 0.000002820 0.000001245 36 1 0.000000761 -0.000000204 0.000000201 37 1 -0.000001023 -0.000000436 -0.000000586 38 1 0.000000051 -0.000000658 -0.000000276 39 1 0.000001237 -0.000000789 0.000000119 40 1 0.000003386 -0.000000440 0.000001103 41 1 0.000002185 -0.000000297 0.000000702 42 1 0.000000076 -0.000001181 -0.000000501 43 1 -0.000000891 -0.000001491 -0.000001012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003632 RMS 0.000001160 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 0.000000008 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 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 65 DE= -1.91D-11 DEPred=-1.11D-11 R= 1.73D+00 Trust test= 1.73D+00 RLast= 8.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 ITU= 0 -1 -1 1 0 Eigenvalues --- 0.00088 0.00353 0.00511 0.00611 0.00979 Eigenvalues --- 0.01171 0.01351 0.01509 0.01619 0.01839 Eigenvalues --- 0.01869 0.01878 0.01959 0.02079 0.02118 Eigenvalues --- 0.02122 0.02148 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02233 0.02253 0.02257 0.02268 Eigenvalues --- 0.02318 0.02369 0.02478 0.02499 0.02506 Eigenvalues --- 0.02699 0.02848 0.03750 0.04686 0.05420 Eigenvalues --- 0.05554 0.06429 0.06506 0.07160 0.07366 Eigenvalues --- 0.07966 0.08360 0.09129 0.11937 0.12692 Eigenvalues --- 0.14220 0.15745 0.15891 0.15952 0.15976 Eigenvalues --- 0.16004 0.16007 0.16016 0.16062 0.16091 Eigenvalues --- 0.16143 0.16673 0.19897 0.21613 0.22080 Eigenvalues --- 0.22707 0.23017 0.23055 0.23689 0.23810 Eigenvalues --- 0.23908 0.24311 0.24759 0.24907 0.25023 Eigenvalues --- 0.25143 0.25702 0.25864 0.26001 0.26978 Eigenvalues --- 0.28509 0.29469 0.33056 0.34012 0.34729 Eigenvalues --- 0.34918 0.35398 0.35533 0.35785 0.35848 Eigenvalues --- 0.35877 0.35931 0.35953 0.36151 0.36297 Eigenvalues --- 0.36436 0.36455 0.36808 0.38273 0.40821 Eigenvalues --- 0.41272 0.41405 0.41926 0.42319 0.42969 Eigenvalues --- 0.44023 0.45424 0.45668 0.46246 0.46671 Eigenvalues --- 0.46936 0.47126 0.47577 0.47816 0.50062 Eigenvalues --- 0.50274 0.51985 0.52220 0.52576 0.53583 Eigenvalues --- 0.53902 0.54896 0.55784 0.57165 0.57878 Eigenvalues --- 0.60711 0.67209 1.28885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-1.31459511D-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= 8.75870929D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001874 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 3.33857 0.00000 0.00000 0.00000 0.00000 3.33857 R2 3.16845 0.00000 0.00000 0.00000 0.00000 3.16845 R3 2.54961 0.00000 0.00000 0.00000 0.00000 2.54961 R4 2.60348 -0.00000 0.00000 -0.00000 -0.00000 2.60348 R5 1.82366 -0.00000 0.00000 -0.00000 -0.00000 1.82366 R6 2.66043 0.00000 0.00000 0.00000 0.00000 2.66043 R7 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R8 2.49036 -0.00000 0.00000 -0.00000 -0.00000 2.49036 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48893 -0.00000 0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 0.00000 0.00000 0.00000 0.00000 2.53972 R12 2.71945 0.00000 0.00000 -0.00000 -0.00000 2.71945 R13 2.53348 0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.51833 0.00000 0.00000 -0.00000 -0.00000 2.51833 R15 2.19015 0.00000 0.00000 0.00000 0.00000 2.19015 R16 2.03587 0.00000 0.00000 0.00000 0.00000 2.03587 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92227 -0.00000 0.00000 0.00000 0.00000 2.92227 R19 2.04700 -0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05588 -0.00000 0.00000 0.00000 0.00000 2.05588 R21 2.93882 0.00000 0.00000 0.00000 0.00000 2.93882 R22 2.78266 0.00000 0.00000 0.00000 0.00000 2.78266 R23 2.63450 0.00000 0.00000 -0.00000 -0.00000 2.63450 R24 2.62786 -0.00000 0.00000 -0.00000 -0.00000 2.62786 R25 2.61310 -0.00000 0.00000 0.00000 0.00000 2.61310 R26 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R27 2.63003 0.00000 0.00000 -0.00000 -0.00000 2.63003 R28 2.61775 0.00000 0.00000 0.00000 0.00000 2.61775 R29 2.05252 0.00000 0.00000 0.00000 0.00000 2.05252 R30 2.58171 -0.00000 0.00000 -0.00000 -0.00000 2.58171 R31 2.60113 -0.00000 0.00000 -0.00000 -0.00000 2.60113 R32 2.04223 -0.00000 0.00000 -0.00000 -0.00000 2.04223 R33 2.65333 0.00000 0.00000 -0.00000 -0.00000 2.65333 R34 2.03616 0.00000 0.00000 0.00000 0.00000 2.03616 R35 2.77325 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2.25339 A8 1.95723 0.00000 0.00000 -0.00000 -0.00000 1.95723 A9 2.01034 0.00000 0.00000 -0.00000 -0.00000 2.01034 A10 2.15090 -0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 0.00000 0.00000 0.00000 0.00000 2.12192 A12 1.92446 0.00000 0.00000 -0.00000 -0.00000 1.92446 A13 2.21970 0.00000 0.00000 0.00000 0.00000 2.21970 A14 2.13902 -0.00000 0.00000 -0.00000 -0.00000 2.13902 A15 1.92989 -0.00000 0.00000 0.00000 0.00000 1.92989 A16 1.87877 0.00000 0.00000 -0.00000 -0.00000 1.87877 A17 1.91740 -0.00000 0.00000 0.00000 0.00000 1.91740 A18 1.92798 0.00000 0.00000 -0.00000 -0.00000 1.92798 A19 1.88826 -0.00000 0.00000 0.00000 0.00000 1.88826 A20 1.92181 0.00000 0.00000 0.00000 0.00000 1.92181 A21 1.83125 -0.00000 0.00000 -0.00000 -0.00000 1.83125 A22 1.95281 0.00000 0.00000 0.00000 0.00000 1.95281 A23 1.95658 -0.00000 0.00000 -0.00000 -0.00000 1.95658 A24 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A25 1.94803 0.00000 0.00000 -0.00000 -0.00000 1.94803 A26 1.85764 0.00000 0.00000 0.00000 0.00000 1.85764 A27 2.09242 0.00000 0.00000 -0.00000 -0.00000 2.09242 A28 2.12566 -0.00000 0.00000 -0.00000 -0.00000 2.12566 A29 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 A30 2.06487 -0.00000 0.00000 0.00000 0.00000 2.06487 A31 2.13967 0.00000 0.00000 -0.00000 -0.00000 2.13967 A32 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A33 2.06157 0.00000 0.00000 0.00000 0.00000 2.06157 A34 2.08879 0.00000 0.00000 0.00000 0.00000 2.08879 A35 2.13195 -0.00000 0.00000 -0.00000 -0.00000 2.13195 A36 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A37 2.05453 0.00000 0.00000 0.00000 0.00000 2.05453 A38 2.14004 0.00000 0.00000 0.00000 0.00000 2.14004 A39 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 A40 2.03362 -0.00000 0.00000 0.00000 0.00000 2.03362 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.16342 -0.00000 0.00000 -0.00000 -0.00000 2.16342 A43 2.22609 -0.00000 0.00000 -0.00000 -0.00000 2.22609 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01429 0.00000 0.00000 0.00000 0.00000 2.01429 A46 1.96825 -0.00000 0.00000 0.00000 0.00000 1.96825 A47 2.19335 -0.00000 0.00000 -0.00000 -0.00000 2.19335 A48 2.12024 0.00000 0.00000 -0.00000 -0.00000 2.12024 A49 1.95338 -0.00000 0.00000 -0.00000 -0.00000 1.95338 A50 2.10018 -0.00000 0.00000 0.00000 0.00000 2.10018 A51 2.22961 0.00000 0.00000 -0.00000 -0.00000 2.22961 A52 1.99306 -0.00000 0.00000 0.00000 0.00000 1.99306 A53 2.10157 0.00000 0.00000 0.00000 0.00000 2.10157 A54 2.18851 -0.00000 0.00000 -0.00000 -0.00000 2.18851 A55 2.12087 0.00000 0.00000 -0.00000 -0.00000 2.12087 A56 2.07865 0.00000 0.00000 0.00000 0.00000 2.07865 A57 2.08366 -0.00000 0.00000 0.00000 0.00000 2.08366 A58 2.10324 -0.00000 0.00000 -0.00000 -0.00000 2.10324 A59 2.10828 0.00000 0.00000 -0.00000 -0.00000 2.10828 A60 2.07165 0.00000 0.00000 0.00000 0.00000 2.07166 A61 2.08848 0.00000 0.00000 -0.00000 -0.00000 2.08848 A62 2.09983 -0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09488 0.00000 0.00000 -0.00000 -0.00000 2.09488 A64 2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A65 2.09150 -0.00000 0.00000 -0.00000 -0.00000 2.09150 A66 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A67 2.08761 0.00000 0.00000 -0.00000 -0.00000 2.08761 A68 2.09416 0.00000 0.00000 0.00000 0.00000 2.09416 A69 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A70 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A71 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A73 3.14200 -0.00000 0.00000 0.00000 0.00000 3.14200 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00594 -0.00000 0.00000 -0.00000 -0.00000 -0.00594 D2 3.08046 -0.00000 0.00000 -0.00000 -0.00000 3.08046 D3 0.00231 0.00000 0.00000 -0.00000 -0.00000 0.00231 D4 3.13792 0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.84931 0.00000 0.00000 -0.00000 -0.00000 -2.84931 D6 -0.76889 -0.00000 0.00000 -0.00000 -0.00000 -0.76889 D7 1.31659 0.00000 0.00000 0.00000 0.00000 1.31659 D8 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D9 3.13666 -0.00000 0.00000 -0.00000 -0.00000 3.13666 D10 -0.01124 -0.00000 0.00000 -0.00000 -0.00000 -0.01124 D11 3.13337 -0.00000 0.00000 -0.00000 -0.00000 3.13337 D12 -0.01275 -0.00000 0.00000 0.00000 0.00000 -0.01275 D13 -3.04142 -0.00000 0.00000 -0.00000 -0.00000 -3.04142 D14 0.00595 0.00000 0.00000 -0.00000 -0.00000 0.00595 D15 -3.12773 0.00000 0.00000 0.00000 0.00000 -3.12773 D16 0.01589 0.00000 0.00000 0.00000 0.00000 0.01589 D17 -3.12856 0.00000 0.00000 0.00000 0.00000 -3.12856 D18 3.03232 0.00000 0.00000 0.00000 0.00000 3.03233 D19 -0.11212 0.00000 0.00000 0.00000 0.00000 -0.11212 D20 1.76021 0.00000 0.00000 0.00000 0.00000 1.76021 D21 -0.34729 0.00000 0.00000 0.00000 0.00000 -0.34728 D22 -2.43999 -0.00000 0.00000 0.00000 0.00000 -2.43999 D23 -1.24429 0.00000 0.00000 0.00000 0.00000 -1.24429 D24 2.93140 0.00000 0.00000 0.00000 0.00000 2.93140 D25 0.83869 -0.00000 0.00000 0.00000 0.00000 0.83870 D26 0.00804 0.00000 0.00000 0.00000 0.00000 0.00804 D27 -3.08098 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0.10710 0.00000 0.00000 0.00000 0.00000 0.10711 D46 -3.02570 0.00000 0.00000 0.00000 0.00000 -3.02570 D47 -1.94156 0.00000 0.00000 0.00000 0.00000 -1.94156 D48 1.20882 0.00000 0.00000 0.00000 0.00000 1.20882 D49 2.24751 0.00000 0.00000 0.00000 0.00000 2.24751 D50 -0.88530 0.00000 0.00000 0.00000 0.00000 -0.88530 D51 -3.08673 0.00000 0.00000 0.00000 0.00000 -3.08673 D52 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D53 -0.02846 0.00000 0.00000 0.00000 0.00000 -0.02846 D54 3.05321 -0.00000 0.00000 -0.00000 -0.00000 3.05321 D55 0.03888 -0.00000 0.00000 -0.00000 -0.00000 0.03888 D56 3.13427 -0.00000 0.00000 -0.00000 -0.00000 3.13427 D57 -3.01772 0.00000 0.00000 -0.00000 -0.00000 -3.01772 D58 0.07767 -0.00000 0.00000 -0.00000 -0.00000 0.07767 D59 3.13592 -0.00000 0.00000 0.00000 0.00000 3.13592 D60 -0.05089 0.00000 0.00000 0.00000 0.00000 -0.05089 D61 0.05206 0.00000 0.00000 0.00000 0.00000 0.05206 D62 -3.13475 0.00000 0.00000 0.00000 0.00000 -3.13475 D63 -3.10158 -0.00000 0.00000 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D82 -3.07744 0.00000 0.00000 0.00003 0.00003 -3.07741 D83 -3.13849 -0.00000 0.00000 -0.00000 -0.00000 -3.13849 D84 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D85 0.00205 -0.00000 0.00000 0.00000 0.00000 0.00205 D86 -3.13503 0.00000 0.00000 0.00000 0.00000 -3.13503 D87 3.13865 -0.00000 0.00000 0.00000 0.00000 3.13865 D88 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D89 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D90 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D91 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D94 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D97 3.13939 -0.00000 0.00000 -0.00000 -0.00000 3.13939 D98 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D106 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.725128D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232976 5.345030 7.761930 2 9 0 -0.190501 7.364970 1.404109 3 9 0 2.984926 10.101590 4.850510 4 8 0 2.750443 5.900376 5.089307 5 1 0 1.807503 5.708608 5.015873 6 7 0 4.881588 6.221699 1.538584 7 7 0 4.823730 8.230820 2.567280 8 7 0 4.701905 7.230219 3.467407 9 7 0 1.897485 7.717779 8.766771 10 7 0 -0.126112 9.166917 15.928875 11 6 0 4.932432 7.573711 1.431015 12 6 0 4.726894 6.044472 2.835259 13 6 0 4.432863 7.515260 4.852071 14 6 0 2.936206 7.293471 5.171723 15 6 0 2.054724 8.057735 4.143421 16 6 0 1.276309 7.346440 3.231452 17 6 0 0.556286 8.057456 2.289040 18 6 0 0.540338 9.448898 2.264289 19 6 0 1.343772 10.158570 3.141661 20 6 0 2.091777 9.443504 4.033640 21 6 0 2.580962 7.822246 6.499323 22 6 0 2.227443 7.106036 7.620354 23 6 0 1.797220 5.503446 9.373218 24 6 0 1.660095 6.849270 9.749258 25 6 0 1.279788 7.324116 11.084756 26 6 0 1.086489 6.437883 12.147354 27 6 0 0.724821 6.907750 13.396100 28 6 0 0.552452 8.280025 13.595323 29 6 0 0.745388 9.175289 12.538745 30 6 0 1.106487 8.695441 11.294961 31 6 0 0.178052 8.769361 14.883572 32 1 0 5.059820 8.087024 0.492435 33 1 0 4.632976 5.108143 3.356890 34 1 0 1.257844 6.267795 3.199752 35 1 0 -0.142532 9.934039 1.572882 36 1 0 2.587617 8.896363 6.618275 37 1 0 1.651073 4.629206 9.985855 38 1 0 1.220128 5.374662 12.011977 39 1 0 0.576805 6.220015 14.215289 40 1 0 0.611287 10.235028 12.697882 41 1 0 1.257283 9.376954 10.471276 42 1 0 4.710497 8.546187 5.035056 43 1 0 5.017460 6.852199 5.486248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097555 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802506 4.447516 4.551040 0.965040 0.000000 6 N 6.820097 5.201080 5.442402 4.153632 4.669561 7 N 6.482606 5.219691 3.477660 4.011248 4.631931 8 N 5.300233 5.311402 3.620188 2.864829 3.618094 9 N 2.598499 7.661132 4.711920 4.189777 4.256066 10 N 9.320467 14.636256 11.544798 11.680800 11.610012 11 C 7.234263 5.127254 4.677167 4.576486 5.108326 12 C 5.566052 5.288920 4.853441 3.001309 3.659334 13 C 4.244606 5.769448 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407841 1.951935 15 C 4.525941 3.608988 2.354272 2.456200 2.518072 16 C 5.044411 2.343301 3.623751 2.777732 2.479682 17 C 6.334119 1.349196 4.078959 4.160386 3.810282 18 C 7.066174 2.369977 3.618088 5.045523 4.813179 19 C 6.731102 3.630053 2.369978 4.889199 4.850761 20 C 5.542343 4.055062 1.377704 3.755267 3.872343 21 C 2.802119 5.818188 2.842038 2.389656 2.695613 22 C 1.766697 6.674969 4.149598 2.851902 2.985377 23 C 1.676672 8.421580 6.558084 4.406595 4.362184 24 C 2.557422 8.563420 6.027479 4.878976 4.871116 25 C 3.983281 9.791749 7.034749 6.335241 6.302356 26 C 4.662694 10.858523 8.382766 7.271430 7.204840 27 C 6.038253 12.035561 9.398713 8.609341 8.534538 28 C 6.742910 12.248061 9.257796 9.101989 9.044020 29 C 6.300935 11.319597 8.061174 8.380897 8.351022 30 C 4.997654 10.063861 6.858334 7.001795 6.988529 31 C 8.164958 13.557435 10.503129 10.525013 10.459196 32 H 8.267716 5.377582 5.230342 5.589802 6.057716 33 H 5.022000 5.672085 5.466395 2.678214 3.331077 34 H 4.755612 2.554570 4.517278 2.435830 1.978159 35 H 8.062652 2.575053 4.533422 6.083172 5.788877 36 H 3.747757 6.103329 2.176102 3.367520 3.652130 37 H 2.407667 9.193594 7.622200 5.176937 5.088251 38 H 4.369170 10.884763 8.760422 7.109262 7.028656 39 H 6.719698 12.885108 10.419441 9.386715 9.295450 40 H 7.134815 11.680299 8.199586 9.014189 8.996258 41 H 4.954690 9.399877 5.924767 6.578884 6.597039 42 H 4.880713 6.212795 2.330436 3.293185 4.059507 43 H 3.899184 6.636991 3.885086 2.490561 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961772 6.874577 6.015459 0.000000 10 N 15.518758 14.279686 13.503656 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781471 14.308882 13 C 3.585227 2.425917 1.439071 4.668408 12.091642 14 C 4.258276 3.350298 2.454870 3.766078 11.340366 15 C 4.259972 3.190858 2.854705 4.638497 12.036746 16 C 4.138705 3.715837 3.435679 5.582429 12.903700 17 C 4.758301 4.280018 4.388511 6.623835 13.701886 18 C 5.457830 4.463515 4.867101 6.864466 13.683734 19 C 5.530367 4.019483 4.467484 6.156778 12.909561 20 C 4.938459 3.329321 3.468720 5.041667 12.103394 21 C 5.697680 4.545096 3.747187 2.370522 9.902164 22 C 6.694361 5.791321 4.835840 1.340661 8.877948 23 C 8.450485 7.932157 6.804229 2.298064 7.752217 24 C 8.842343 7.968568 6.989949 1.332645 6.837374 25 C 10.262441 9.269792 8.351270 2.430962 5.370098 26 C 11.269229 10.438363 9.436128 3.704618 4.818498 27 C 12.583722 11.653965 10.700473 4.843756 3.498982 28 C 12.974709 11.826410 10.995214 5.043823 2.586985 29 C 12.117566 10.814574 10.085956 4.204694 3.500366 30 C 10.749776 9.497694 8.737535 2.823694 4.818168 31 C 14.377153 13.174346 12.375905 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865740 16.320041 33 H 2.146638 3.226606 2.126069 6.599994 14.041985 34 H 3.986618 4.119348 3.586008 5.788203 13.128245 35 H 6.246953 5.343551 5.862460 7.799072 14.376484 36 H 6.182183 4.674795 4.144179 2.545855 9.701794 37 H 9.183064 8.835872 7.652647 3.329589 7.685616 38 H 11.127252 10.504565 9.411458 4.059603 5.615660 39 H 13.387681 12.560088 11.556553 5.802916 3.480617 40 H 12.604452 11.153054 10.533931 4.841950 3.481944 41 H 10.143186 8.746789 8.094942 2.463343 5.634118 42 H 4.202122 2.490420 2.046795 4.746051 11.935384 43 H 4.000006 3.233960 2.078026 4.609262 11.868559 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513405 0.000000 14 C 4.249276 3.197754 1.546400 0.000000 15 C 3.984046 3.592354 2.540080 1.555157 0.000000 16 C 4.081722 3.709262 3.552287 2.553961 1.394116 17 C 4.485629 4.663092 4.678777 3.815436 2.384124 18 C 4.847799 5.426174 5.058392 4.340417 2.785649 19 C 4.741971 5.335279 4.410791 3.855618 2.433616 20 C 4.282418 4.464681 3.141439 2.575060 1.390604 21 C 5.592756 4.603354 2.497442 1.472522 2.425418 22 C 6.770790 5.501937 3.562967 2.556026 3.608965 23 C 8.786019 7.184748 5.606672 4.706807 5.825931 24 C 8.968064 7.606336 5.666941 4.772798 5.748176 25 C 10.324671 9.031846 6.987474 6.140734 7.022881 26 C 11.442085 10.006120 8.098155 7.267249 8.223402 27 C 12.700817 11.326659 9.333760 8.525220 9.418236 28 C 12.948107 11.755962 9.596192 8.809801 9.573123 29 C 11.978233 10.945869 8.685513 7.912897 8.569991 30 C 10.639246 9.576093 7.346321 6.542739 7.242261 31 C 14.317995 13.163541 10.968463 10.203218 10.926076 32 H 1.077335 3.125969 4.441443 5.199539 4.728759 33 H 3.142880 1.075933 2.840743 3.308822 3.995760 34 H 4.282107 3.495287 3.790392 2.785243 2.174722 35 H 5.598797 6.358744 6.126811 5.422442 3.867315 36 H 5.844247 5.198172 2.903766 2.187073 2.666866 37 H 9.624069 7.911680 6.513325 5.650287 6.786146 38 H 11.426888 9.846737 8.134377 7.308613 8.355214 39 H 13.573563 12.114418 10.208657 9.407718 10.344272 40 H 12.357070 11.479125 9.141024 8.408392 8.944434 41 H 9.923947 9.025098 6.717565 5.936745 6.512910 42 H 3.739528 3.331359 1.083224 2.176254 2.843717 43 H 4.119797 2.786503 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550703 4.677726 4.974500 4.273516 2.991215 22 C 4.497212 5.667529 6.084634 5.491588 4.283303 23 C 6.433449 7.632068 8.226981 7.791540 6.642432 24 C 6.547997 7.637602 8.002293 7.396747 6.291636 25 C 7.853337 8.855838 9.102864 8.433919 7.407386 26 C 8.964085 10.004524 10.345989 9.747421 8.710725 27 C 10.189046 11.167677 11.419663 10.775178 9.795625 28 C 10.430981 11.308474 11.391170 10.650548 9.754434 29 C 9.500120 10.312215 10.280144 9.467317 8.615191 30 C 8.177336 9.045240 9.079718 8.286939 7.365947 31 C 11.789943 12.620305 12.642758 11.881131 11.038017 32 H 4.729232 4.848761 5.041814 5.011858 4.815543 33 H 4.036449 5.143748 6.065114 6.030920 5.070605 34 H 1.079269 2.127079 3.392539 3.892157 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948716 4.855136 4.842917 3.902200 2.688040 37 H 7.290115 8.496612 9.169828 8.804050 7.668152 38 H 8.999372 10.108095 10.586734 10.078868 8.998284 39 H 11.063580 12.066980 12.379556 11.778187 10.786658 40 H 9.919651 10.634323 10.463407 9.584557 8.825386 41 H 7.519202 8.317540 8.238558 7.371680 6.491839 42 H 4.060298 5.003692 5.087461 4.185638 2.943757 43 H 4.395974 5.619328 6.096596 5.470389 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792431 3.598290 2.551851 1.467538 0.000000 26 C 6.004180 4.716136 3.012332 2.499826 1.397100 27 C 7.200493 5.971301 4.393824 3.765317 2.413226 28 C 7.394433 6.315386 5.204326 4.250429 2.783114 29 C 6.455593 5.537948 4.960781 3.745437 2.413816 30 C 5.092612 4.157582 3.789333 2.470633 1.398124 31 C 8.773063 7.727935 6.606959 5.678413 4.211122 32 H 6.503656 7.732524 9.807535 9.938759 11.272442 33 H 4.631630 5.287276 6.662880 7.261674 8.710587 34 H 3.879965 4.602662 6.243944 6.587560 7.955476 35 H 6.012230 7.084229 9.178128 8.922914 9.965463 36 H 1.080704 2.083065 4.441432 3.854081 4.912416 37 H 4.818310 3.473108 1.077488 2.232654 2.933936 38 H 6.183195 4.826872 2.704196 2.736410 2.159553 39 H 8.131416 6.855859 5.044654 4.638417 3.393148 40 H 6.937094 6.179307 5.903193 4.610611 3.394477 41 H 4.466056 3.771742 4.062183 2.659465 2.142663 42 H 2.683857 3.863077 6.046908 5.865849 7.061310 43 H 2.811375 3.521794 5.224711 5.426339 6.748051 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423533 13.663363 13.857824 12.841816 11.519270 33 H 9.571731 10.922362 11.468958 10.768541 9.397755 34 H 8.950860 10.230307 10.612000 9.794536 8.452739 35 H 11.205047 12.235163 12.155569 11.027886 9.879929 36 H 6.234439 7.305033 7.293900 6.206737 4.909736 37 H 2.874395 4.204696 5.250114 5.291917 4.306344 38 H 1.080104 2.124025 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256099 9.406229 9.520418 8.510183 7.224790 43 H 7.745613 8.999755 9.366540 8.566508 7.241160 31 32 33 34 35 31 C 0.000000 32 H 15.211905 0.000000 33 H 12.888570 4.154640 0.000000 34 H 11.997309 5.009409 3.572254 0.000000 35 H 13.365392 5.625237 7.019788 4.248423 0.000000 36 H 8.610300 6.655279 5.400993 4.512645 5.829792 37 H 6.580144 10.663071 7.284525 6.992196 10.106255 38 H 4.566832 12.441865 9.307475 8.857451 11.472553 39 H 2.665477 14.556781 11.644466 11.036673 13.196282 40 H 2.667042 13.167243 11.389163 10.313653 11.154571 41 H 4.582822 10.756416 8.957261 7.908346 9.025035 42 H 10.843714 4.579111 3.826538 4.525508 6.120839 43 H 10.742675 5.144391 2.779159 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585168 2.201497 0.000000 39 H 8.301856 4.644656 2.446031 0.000000 40 H 6.531426 6.313595 4.946141 4.292323 0.000000 41 H 4.104434 4.788718 4.288762 4.944385 2.472119 42 H 2.671297 7.015214 8.421323 10.333207 8.852944 43 H 3.371086 6.043238 7.693373 9.814032 9.103051 41 42 43 41 H 0.000000 42 H 6.493640 0.000000 43 H 6.735267 1.779717 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): 0.3356623 0.0584122 0.0556086 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 2821.9890882126 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 = 2821.9538980892 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 59. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1217 917. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2063 663. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.37D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001204 -0.000000251 -0.000000561 2 9 -0.000001742 0.000002887 0.000000625 3 9 0.000001048 -0.000000007 0.000000406 4 8 -0.000001616 0.000000084 -0.000000590 5 1 -0.000001772 0.000000692 -0.000000361 6 7 -0.000002443 -0.000000415 -0.000001141 7 7 -0.000000844 -0.000000643 -0.000000605 8 7 -0.000001231 -0.000000776 -0.000000834 9 7 0.000000619 -0.000000286 0.000000102 10 7 0.000003635 -0.000000763 0.000001045 11 6 -0.000001599 -0.000000446 -0.000000797 12 6 -0.000002173 -0.000000635 -0.000001124 13 6 -0.000000652 -0.000000957 -0.000000681 14 6 -0.000000692 -0.000000049 -0.000000315 15 6 -0.000000487 0.000000707 0.000000174 16 6 -0.000001210 0.000001488 0.000000209 17 6 -0.000001035 0.000002199 0.000000580 18 6 -0.000000153 0.000002185 0.000000926 19 6 0.000000542 0.000001532 0.000000842 20 6 0.000000361 0.000000721 0.000000488 21 6 0.000000031 -0.000000155 -0.000000070 22 6 -0.000000118 -0.000000239 -0.000000119 23 6 -0.000000622 -0.000000383 -0.000000435 24 6 0.000000355 -0.000000377 -0.000000042 25 6 0.000001034 -0.000000459 0.000000184 26 6 0.000000769 -0.000000608 0.000000029 27 6 0.000001429 -0.000000686 0.000000246 28 6 0.000002383 -0.000000623 0.000000648 29 6 0.000002669 -0.000000479 0.000000802 30 6 0.000001994 -0.000000402 0.000000573 31 6 0.000003074 -0.000000693 0.000000886 32 1 -0.000001539 -0.000000280 -0.000000713 33 1 -0.000002633 -0.000000718 -0.000001332 34 1 -0.000001932 0.000001509 -0.000000069 35 1 -0.000000028 0.000002815 0.000001258 36 1 0.000000758 -0.000000202 0.000000204 37 1 -0.000001020 -0.000000432 -0.000000593 38 1 0.000000036 -0.000000657 -0.000000275 39 1 0.000001227 -0.000000790 0.000000117 40 1 0.000003393 -0.000000428 0.000001108 41 1 0.000002195 -0.000000300 0.000000713 42 1 0.000000079 -0.000001183 -0.000000499 43 1 -0.000000886 -0.000001495 -0.000001008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003635 RMS 0.000001160 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 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 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 66 DE= -1.18D-11 DEPred=-1.73D-12 R= 6.85D+00 Trust test= 6.85D+00 RLast= 6.01D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 ITU= 1 0 -1 -1 1 0 Eigenvalues --- 0.00087 0.00335 0.00506 0.00613 0.00985 Eigenvalues --- 0.01170 0.01350 0.01515 0.01619 0.01839 Eigenvalues --- 0.01869 0.01880 0.01955 0.02081 0.02118 Eigenvalues --- 0.02123 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02234 0.02253 0.02257 0.02269 Eigenvalues --- 0.02319 0.02367 0.02479 0.02500 0.02507 Eigenvalues --- 0.02702 0.02850 0.03757 0.04691 0.05425 Eigenvalues --- 0.05555 0.06424 0.06516 0.07162 0.07403 Eigenvalues --- 0.07968 0.08363 0.09131 0.11991 0.12709 Eigenvalues --- 0.14338 0.15751 0.15894 0.15953 0.15979 Eigenvalues --- 0.16004 0.16008 0.16016 0.16065 0.16093 Eigenvalues --- 0.16143 0.16683 0.19868 0.21642 0.22085 Eigenvalues --- 0.22713 0.23015 0.23064 0.23689 0.23807 Eigenvalues --- 0.23923 0.24330 0.24762 0.24910 0.25023 Eigenvalues --- 0.25146 0.25706 0.25866 0.26012 0.26984 Eigenvalues --- 0.28515 0.29488 0.33057 0.34074 0.34737 Eigenvalues --- 0.34917 0.35396 0.35535 0.35785 0.35848 Eigenvalues --- 0.35877 0.35931 0.35953 0.36154 0.36298 Eigenvalues --- 0.36437 0.36461 0.36813 0.38269 0.40833 Eigenvalues --- 0.41277 0.41411 0.42037 0.42360 0.42968 Eigenvalues --- 0.44027 0.45425 0.45700 0.46248 0.46657 Eigenvalues --- 0.46930 0.47127 0.47575 0.47803 0.50065 Eigenvalues --- 0.50287 0.52113 0.52216 0.52580 0.53595 Eigenvalues --- 0.53881 0.54912 0.55821 0.57184 0.57884 Eigenvalues --- 0.60718 0.67246 1.28884 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-3.47555742D-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= 8.71426570D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003241 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 3.33857 -0.00000 0.00000 -0.00000 -0.00000 3.33857 R2 3.16845 -0.00000 0.00000 0.00000 0.00000 3.16845 R3 2.54961 0.00000 0.00000 -0.00000 -0.00000 2.54961 R4 2.60348 0.00000 0.00000 0.00000 0.00000 2.60348 R5 1.82366 0.00000 0.00000 -0.00000 -0.00000 1.82366 R6 2.66043 -0.00000 0.00000 -0.00000 -0.00000 2.66043 R7 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R8 2.49036 0.00000 0.00000 -0.00000 -0.00000 2.49036 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48893 0.00000 0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 -0.00000 0.00000 0.00000 0.00000 2.53972 R12 2.71945 0.00000 0.00000 -0.00000 -0.00000 2.71945 R13 2.53348 -0.00000 0.00000 -0.00000 -0.00000 2.53348 R14 2.51833 -0.00000 0.00000 0.00000 0.00000 2.51833 R15 2.19015 -0.00000 0.00000 0.00000 0.00000 2.19015 R16 2.03587 -0.00000 0.00000 -0.00000 -0.00000 2.03587 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92227 0.00000 0.00000 -0.00000 -0.00000 2.92227 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05588 0.00000 0.00000 -0.00000 -0.00000 2.05588 R21 2.93882 -0.00000 0.00000 0.00000 0.00000 2.93882 R22 2.78266 -0.00000 0.00000 0.00000 0.00000 2.78266 R23 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R24 2.62786 0.00000 0.00000 0.00000 0.00000 2.62786 R25 2.61310 0.00000 0.00000 -0.00000 -0.00000 2.61310 R26 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R27 2.63003 -0.00000 0.00000 0.00000 0.00000 2.63003 R28 2.61775 0.00000 0.00000 -0.00000 -0.00000 2.61775 R29 2.05252 -0.00000 0.00000 -0.00000 -0.00000 2.05252 R30 2.58171 0.00000 0.00000 0.00000 0.00000 2.58171 R31 2.60113 0.00000 0.00000 0.00000 0.00000 2.60113 R32 2.04223 0.00000 0.00000 -0.00000 -0.00000 2.04223 R33 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R34 2.03616 -0.00000 0.00000 -0.00000 -0.00000 2.03616 R35 2.77325 0.00000 0.00000 0.00000 0.00000 2.77325 R36 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R37 2.64207 0.00000 0.00000 0.00000 0.00000 2.64207 R38 2.61230 0.00000 0.00000 -0.00000 -0.00000 2.61230 R39 2.04110 -0.00000 0.00000 -0.00000 -0.00000 2.04110 R40 2.64058 0.00000 0.00000 -0.00000 -0.00000 2.64058 R41 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R42 2.64229 0.00000 0.00000 0.00000 0.00000 2.64229 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61004 0.00000 0.00000 -0.00000 -0.00000 2.61004 R45 2.04086 0.00000 0.00000 0.00000 0.00000 2.04086 R46 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 A1 1.55281 -0.00000 0.00000 0.00000 0.00000 1.55281 A2 1.90712 0.00000 0.00000 0.00000 0.00000 1.90712 A3 1.78887 -0.00000 0.00000 -0.00000 -0.00000 1.78887 A4 1.78510 -0.00000 0.00000 -0.00000 -0.00000 1.78510 A5 1.91589 -0.00000 0.00000 -0.00000 -0.00000 1.91589 A6 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A7 2.25339 0.00000 0.00000 -0.00000 -0.00000 2.25339 A8 1.95723 -0.00000 0.00000 0.00000 0.00000 1.95723 A9 2.01034 0.00000 0.00000 0.00000 0.00000 2.01034 A10 2.15090 -0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 -0.00000 0.00000 -0.00000 -0.00000 2.12192 A12 1.92446 0.00000 0.00000 0.00000 0.00000 1.92446 A13 2.21970 -0.00000 0.00000 -0.00000 -0.00000 2.21970 A14 2.13902 0.00000 0.00000 0.00000 0.00000 2.13902 A15 1.92989 0.00000 0.00000 -0.00000 -0.00000 1.92989 A16 1.87877 -0.00000 0.00000 0.00000 0.00000 1.87877 A17 1.91740 0.00000 0.00000 -0.00000 -0.00000 1.91740 A18 1.92798 -0.00000 0.00000 0.00000 0.00000 1.92798 A19 1.88826 0.00000 0.00000 -0.00000 -0.00000 1.88826 A20 1.92181 -0.00000 0.00000 0.00000 0.00000 1.92181 A21 1.83125 0.00000 0.00000 0.00000 0.00000 1.83125 A22 1.95281 -0.00000 0.00000 -0.00000 -0.00000 1.95281 A23 1.95658 0.00000 0.00000 0.00000 0.00000 1.95658 A24 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A25 1.94803 0.00000 0.00000 0.00000 0.00000 1.94803 A26 1.85764 -0.00000 0.00000 -0.00000 -0.00000 1.85764 A27 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A28 2.12566 0.00000 0.00000 0.00000 0.00000 2.12566 A29 2.06198 -0.00000 0.00000 0.00000 0.00000 2.06198 A30 2.06487 0.00000 0.00000 -0.00000 -0.00000 2.06487 A31 2.13967 0.00000 0.00000 0.00000 0.00000 2.13967 A32 2.07712 -0.00000 0.00000 -0.00000 -0.00000 2.07712 A33 2.06157 -0.00000 0.00000 -0.00000 -0.00000 2.06157 A34 2.08879 -0.00000 0.00000 -0.00000 -0.00000 2.08879 A35 2.13195 0.00000 0.00000 0.00000 0.00000 2.13195 A36 2.08780 0.00000 0.00000 0.00000 0.00000 2.08780 A37 2.05453 -0.00000 0.00000 -0.00000 -0.00000 2.05453 A38 2.14004 -0.00000 0.00000 -0.00000 -0.00000 2.14004 A39 2.05210 -0.00000 0.00000 -0.00000 -0.00000 2.05210 A40 2.03362 -0.00000 0.00000 -0.00000 -0.00000 2.03362 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.16342 0.00000 0.00000 0.00000 0.00000 2.16342 A43 2.22609 0.00000 0.00000 0.00000 0.00000 2.22609 A44 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 A45 2.01429 -0.00000 0.00000 0.00000 0.00000 2.01429 A46 1.96825 0.00000 0.00000 -0.00000 -0.00000 1.96825 A47 2.19335 0.00000 0.00000 0.00000 0.00000 2.19335 A48 2.12024 -0.00000 0.00000 0.00000 0.00000 2.12024 A49 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A50 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10017 A51 2.22961 0.00000 0.00000 0.00000 0.00000 2.22961 A52 1.99306 -0.00000 0.00000 -0.00000 -0.00000 1.99306 A53 2.10157 -0.00000 0.00000 -0.00000 -0.00000 2.10157 A54 2.18851 0.00000 0.00000 0.00000 0.00000 2.18851 A55 2.12087 0.00000 0.00000 0.00000 0.00000 2.12087 A56 2.07865 -0.00000 0.00000 -0.00000 -0.00000 2.07865 A57 2.08366 -0.00000 0.00000 -0.00000 -0.00000 2.08366 A58 2.10324 0.00000 0.00000 0.00000 0.00000 2.10324 A59 2.10828 0.00000 0.00000 0.00000 0.00000 2.10828 A60 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07165 A61 2.08848 0.00000 0.00000 0.00000 0.00000 2.08848 A62 2.09983 -0.00000 0.00000 -0.00000 -0.00000 2.09983 A63 2.09488 0.00000 0.00000 0.00000 0.00000 2.09488 A64 2.09907 -0.00000 0.00000 -0.00000 -0.00000 2.09907 A65 2.09150 0.00000 0.00000 0.00000 0.00000 2.09150 A66 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A67 2.08761 0.00000 0.00000 0.00000 0.00000 2.08761 A68 2.09416 0.00000 0.00000 -0.00000 -0.00000 2.09416 A69 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A70 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A71 2.07958 0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A73 3.14200 0.00000 0.00000 -0.00000 -0.00000 3.14200 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00594 0.00000 0.00000 0.00000 0.00000 -0.00594 D2 3.08046 0.00000 0.00000 0.00000 0.00000 3.08046 D3 0.00231 -0.00000 0.00000 0.00000 0.00000 0.00231 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13792 D5 -2.84931 -0.00000 0.00000 0.00000 0.00000 -2.84931 D6 -0.76889 0.00000 0.00000 0.00000 0.00000 -0.76889 D7 1.31659 -0.00000 0.00000 -0.00000 -0.00000 1.31659 D8 0.00314 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0.00000 -0.00000 -0.00000 0.00804 D27 -3.08098 -0.00000 0.00000 -0.00000 -0.00000 -3.08098 D28 -0.00635 0.00000 0.00000 0.00000 0.00000 -0.00634 D29 -3.13879 0.00000 0.00000 0.00000 0.00000 -3.13879 D30 1.21141 0.00000 0.00000 0.00000 0.00000 1.21141 D31 -0.89141 0.00000 0.00000 0.00000 0.00000 -0.89141 D32 -2.94889 0.00000 0.00000 0.00000 0.00000 -2.94889 D33 -2.99383 -0.00000 0.00000 0.00000 0.00000 -2.99383 D34 1.18653 0.00000 0.00000 0.00000 0.00000 1.18653 D35 -0.87095 0.00000 0.00000 0.00000 0.00000 -0.87095 D36 -0.88908 -0.00000 0.00000 0.00000 0.00000 -0.88908 D37 -2.99190 0.00000 0.00000 0.00000 0.00000 -2.99190 D38 1.23380 0.00000 0.00000 0.00000 0.00000 1.23380 D39 -0.06905 -0.00000 0.00000 0.00000 0.00000 -0.06905 D40 -3.12420 -0.00000 0.00000 0.00000 0.00000 -3.12420 D41 1.95869 -0.00000 0.00000 0.00000 0.00000 1.95869 D42 -1.09646 -0.00000 0.00000 0.00000 0.00000 -1.09646 D43 -2.21183 0.00000 0.00000 0.00000 0.00000 -2.21183 D44 1.01621 -0.00000 0.00000 0.00000 0.00000 1.01622 D45 0.10711 -0.00000 0.00000 -0.00000 -0.00000 0.10710 D46 -3.02570 -0.00000 0.00000 -0.00000 -0.00000 -3.02571 D47 -1.94156 -0.00000 0.00000 -0.00001 -0.00001 -1.94156 D48 1.20882 -0.00000 0.00000 -0.00000 -0.00000 1.20882 D49 2.24751 -0.00000 0.00000 -0.00001 -0.00001 2.24751 D50 -0.88530 -0.00000 0.00000 -0.00000 -0.00000 -0.88530 D51 -3.08673 -0.00000 0.00000 -0.00000 -0.00000 -3.08673 D52 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D53 -0.02846 -0.00000 0.00000 0.00000 0.00000 -0.02846 D54 3.05321 0.00000 0.00000 -0.00000 -0.00000 3.05321 D55 0.03888 0.00000 0.00000 0.00000 0.00000 0.03888 D56 3.13427 0.00000 0.00000 0.00000 0.00000 3.13427 D57 -3.01772 -0.00000 0.00000 0.00000 0.00000 -3.01772 D58 0.07767 0.00000 0.00000 0.00000 0.00000 0.07767 D59 3.13592 0.00000 0.00000 0.00000 0.00000 3.13592 D60 -0.05089 -0.00000 0.00000 -0.00000 -0.00000 -0.05089 D61 0.05206 -0.00000 0.00000 0.00000 0.00000 0.05206 D62 -3.13475 -0.00000 0.00000 -0.00000 -0.00000 -3.13475 D63 -3.10158 -0.00000 0.00000 -0.00000 -0.00000 -3.10158 D64 0.08206 0.00000 0.00000 0.00000 0.00000 0.08206 D65 0.08592 0.00000 0.00000 0.00000 0.00000 0.08592 D66 -3.01363 0.00000 0.00000 0.00000 0.00000 -3.01363 D67 -0.03782 -0.00000 0.00000 -0.00000 -0.00000 -0.03782 D68 3.05958 -0.00000 0.00000 -0.00000 -0.00000 3.05958 D69 3.05048 0.00000 0.00000 -0.00000 -0.00000 3.05048 D70 -0.04363 -0.00000 0.00000 -0.00000 -0.00000 -0.04363 D71 0.08517 -0.00000 0.00000 0.00000 0.00000 0.08518 D72 -3.11610 0.00000 0.00000 0.00000 0.00000 -3.11610 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01683 -0.00000 0.00000 0.00000 0.00000 0.01683 D75 0.00174 0.00000 0.00000 -0.00000 -0.00000 0.00174 D76 3.13365 -0.00000 0.00000 0.00000 0.00000 3.13365 D77 -3.13332 0.00000 0.00000 -0.00001 -0.00001 -3.13333 D78 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D79 -3.08870 -0.00000 0.00000 -0.00005 -0.00005 -3.08875 D80 0.05394 -0.00000 0.00000 -0.00005 -0.00005 0.05390 D81 0.06313 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0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D106 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000200 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-4.951006D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232997 5.345029 7.761934 2 9 0 -0.190512 7.364947 1.404126 3 9 0 2.984918 10.101591 4.850506 4 8 0 2.750461 5.900375 5.089310 5 1 0 1.807522 5.708601 5.015879 6 7 0 4.881588 6.221712 1.538577 7 7 0 4.823720 8.230833 2.567273 8 7 0 4.701907 7.230230 3.467401 9 7 0 1.897492 7.717778 8.766772 10 7 0 -0.126130 9.166922 15.928867 11 6 0 4.932420 7.573724 1.431008 12 6 0 4.726902 6.044484 2.835252 13 6 0 4.432870 7.515269 4.852066 14 6 0 2.936215 7.293472 5.171724 15 6 0 2.054724 8.057728 4.143426 16 6 0 1.276309 7.346428 3.231461 17 6 0 0.556276 8.057438 2.289052 18 6 0 0.540319 9.448880 2.264300 19 6 0 1.343753 10.158559 3.141667 20 6 0 2.091768 9.443498 4.033643 21 6 0 2.580972 7.822246 6.499324 22 6 0 2.227456 7.106035 7.620356 23 6 0 1.797236 5.503446 9.373220 24 6 0 1.660103 6.849269 9.749259 25 6 0 1.279790 7.324116 11.084756 26 6 0 1.086434 6.437879 12.147340 27 6 0 0.724761 6.907747 13.396084 28 6 0 0.552445 8.280027 13.595319 29 6 0 0.745438 9.175295 12.538754 30 6 0 1.106542 8.695446 11.294972 31 6 0 0.178039 8.769365 14.883565 32 1 0 5.059800 8.087038 0.492427 33 1 0 4.632995 5.108154 3.356885 34 1 0 1.257850 6.267783 3.199762 35 1 0 -0.142558 9.934016 1.572897 36 1 0 2.587622 8.896363 6.618275 37 1 0 1.651096 4.629204 9.985859 38 1 0 1.220027 5.374654 12.011954 39 1 0 0.576699 6.220010 14.215262 40 1 0 0.611379 10.235038 12.697900 41 1 0 1.257382 9.376962 10.471298 42 1 0 4.710498 8.546198 5.035050 43 1 0 5.017473 6.852212 5.486240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097547 0.000000 3 F 5.627315 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802504 4.447514 4.551040 0.965040 0.000000 6 N 6.820101 5.201083 5.442398 4.153633 4.669561 7 N 6.482608 5.219692 3.477654 4.011247 4.631930 8 N 5.300237 5.311404 3.620186 2.864829 3.618094 9 N 2.598499 7.661122 4.711920 4.189777 4.256064 10 N 9.320469 14.636234 11.544795 11.680800 11.610008 11 C 7.234265 5.127255 4.677162 4.576485 5.108324 12 C 5.566057 5.288923 4.853439 3.001310 3.659335 13 C 4.244610 5.769449 2.964056 2.344071 3.191134 14 C 3.316644 4.896562 2.826851 1.407840 1.951935 15 C 4.525938 3.608988 2.354272 2.456200 2.518072 16 C 5.044406 2.343300 3.623751 2.777732 2.479680 17 C 6.334113 1.349196 4.078959 4.160386 3.810281 18 C 7.066168 2.369977 3.618087 5.045522 4.813178 19 C 6.731098 3.630053 2.369978 4.889199 4.850761 20 C 5.542341 4.055062 1.377705 3.755267 3.872343 21 C 2.802119 5.818185 2.842038 2.389656 2.695613 22 C 1.766696 6.674962 4.149599 2.851902 2.985376 23 C 1.676672 8.421567 6.558084 4.406595 4.362180 24 C 2.557422 8.563407 6.027479 4.878976 4.871113 25 C 3.983282 9.791733 7.034749 6.335241 6.302353 26 C 4.662695 10.858485 8.382769 7.271430 7.204828 27 C 6.038254 12.035523 9.398715 8.609341 8.534527 28 C 6.742911 12.248042 9.257795 9.101989 9.044016 29 C 6.300935 11.319598 8.061169 8.380898 8.351026 30 C 4.997655 10.063867 6.858329 7.001795 6.988535 31 C 8.164959 13.557415 10.503126 10.525013 10.459193 32 H 8.267718 5.377582 5.230336 5.589801 6.057714 33 H 5.022007 5.672089 5.466395 2.678217 3.331080 34 H 4.755607 2.554570 4.517278 2.435830 1.978157 35 H 8.062645 2.575053 4.533422 6.083172 5.788875 36 H 3.747757 6.103328 2.176103 3.367521 3.652130 37 H 2.407666 9.193581 7.622200 5.176936 5.088247 38 H 4.369171 10.884709 8.760428 7.109263 7.028637 39 H 6.719699 12.885057 10.419445 9.386714 9.295435 40 H 7.134816 11.680315 8.199578 9.014190 8.996268 41 H 4.954691 9.399904 5.924758 6.578885 6.597054 42 H 4.880716 6.212798 2.330436 3.293185 4.059507 43 H 3.899190 6.636991 3.885086 2.490560 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961774 6.874577 6.015462 0.000000 10 N 15.518761 14.279686 13.503660 7.582260 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781474 14.308888 13 C 3.585227 2.425917 1.439071 4.668412 12.091648 14 C 4.258275 3.350296 2.454870 3.766078 11.340365 15 C 4.259971 3.190856 2.854705 4.638493 12.036737 16 C 4.138706 3.715837 3.435680 5.582422 12.903687 17 C 4.758301 4.280018 4.388512 6.623826 13.701867 18 C 5.457830 4.463514 4.867102 6.864457 13.683714 19 C 5.530365 4.019481 4.467484 6.156772 12.909546 20 C 4.938457 3.329318 3.468719 5.041663 12.103384 21 C 5.697680 4.545095 3.747187 2.370522 9.902163 22 C 6.694362 5.791321 4.835843 1.340661 8.877948 23 C 8.450490 7.932160 6.804234 2.298064 7.752218 24 C 8.842347 7.968570 6.989953 1.332645 6.837375 25 C 10.262445 9.269794 8.351275 2.430962 5.370098 26 C 11.269241 10.438375 9.436144 3.704619 4.818498 27 C 12.583733 11.653976 10.700488 4.843757 3.498982 28 C 12.974713 11.826411 10.995219 5.043822 2.586985 29 C 12.117562 10.814565 10.085950 4.204693 3.500366 30 C 10.749772 9.497684 8.737527 2.823692 4.818168 31 C 14.377156 13.174347 12.375909 6.440304 1.158976 32 H 2.146073 2.093179 3.116517 8.865739 16.320039 33 H 2.146638 3.226606 2.126069 6.599999 14.041994 34 H 3.986620 4.119349 3.586010 5.788197 13.128233 35 H 6.246953 5.343551 5.862461 7.799061 14.376459 36 H 6.182182 4.674792 4.144178 2.545855 9.701792 37 H 9.183068 8.835874 7.652652 3.329590 7.685620 38 H 11.127271 10.504587 9.411485 4.059605 5.615660 39 H 13.387696 12.560105 11.556574 5.802917 3.480617 40 H 12.604442 11.153038 10.533917 4.841948 3.481945 41 H 10.143174 8.746770 8.094923 2.463340 5.634117 42 H 4.202122 2.490421 2.046795 4.746054 11.935389 43 H 4.000006 3.233961 2.078026 4.609269 11.868570 11 12 13 14 15 11 C 0.000000 12 C 2.086316 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249275 3.197754 1.546399 0.000000 15 C 3.984044 3.592354 2.540081 1.555157 0.000000 16 C 4.081722 3.709264 3.552288 2.553961 1.394116 17 C 4.485628 4.663094 4.678778 3.815436 2.384124 18 C 4.847797 5.426175 5.058393 4.340417 2.785649 19 C 4.741968 5.335279 4.410792 3.855618 2.433616 20 C 4.282414 4.464680 3.141439 2.575060 1.390604 21 C 5.592755 4.603355 2.497443 1.472522 2.425416 22 C 6.770790 5.501940 3.562970 2.556026 3.608961 23 C 8.786022 7.184754 5.606678 4.706807 5.825926 24 C 8.968066 7.606341 5.666947 4.772798 5.748171 25 C 10.324672 9.031852 6.987479 6.140735 7.022875 26 C 11.442095 10.006136 8.098175 7.267252 8.223390 27 C 12.700826 11.326673 9.333777 8.525222 9.418224 28 C 12.948108 11.755968 9.596198 8.809801 9.573115 29 C 11.978225 10.945866 8.685506 7.912894 8.569990 30 C 10.639239 9.576088 7.346313 6.542736 7.242261 31 C 14.317996 13.163547 10.968469 10.203217 10.926068 32 H 1.077335 3.125969 4.441443 5.199537 4.728756 33 H 3.142880 1.075933 2.840743 3.308824 3.995762 34 H 4.282108 3.495290 3.790394 2.785244 2.174722 35 H 5.598796 6.358746 6.126812 5.422442 3.867315 36 H 5.844245 5.198172 2.903765 2.187073 2.666865 37 H 9.624072 7.911686 6.513330 5.650287 6.786141 38 H 11.426907 9.846761 8.134408 7.308618 8.355199 39 H 13.573577 12.114438 10.208682 9.407720 10.344257 40 H 12.357057 11.479115 9.141009 8.408388 8.944437 41 H 9.923931 9.025085 6.717543 5.936740 6.512917 42 H 3.739529 3.331358 1.083224 2.176254 2.843718 43 H 4.119797 2.786502 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550701 4.677723 4.974498 4.273514 2.991214 22 C 4.497207 5.667523 6.084628 5.491583 4.283300 23 C 6.433441 7.632057 8.226971 7.791533 6.642428 24 C 6.547989 7.637591 8.002281 7.396739 6.291632 25 C 7.853327 8.855825 9.102850 8.433908 7.407380 26 C 8.964062 10.004493 10.345958 9.747401 8.710713 27 C 10.189024 11.167646 11.419632 10.775156 9.795614 28 C 10.430970 11.308458 11.391152 10.650534 9.754426 29 C 9.500120 10.312215 10.280143 9.467314 8.615188 30 C 8.177339 9.045244 9.079720 8.286939 7.365946 31 C 11.789931 12.620287 12.642739 11.881116 11.038008 32 H 4.729230 4.848759 5.041811 5.011853 4.815538 33 H 4.036452 5.143751 6.065117 6.030922 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948715 4.855135 4.842915 3.902198 2.688039 37 H 7.290107 8.496602 9.169818 8.804043 7.668147 38 H 8.999340 10.108052 10.586694 10.078841 8.998270 39 H 11.063550 12.066940 12.379516 11.778159 10.786643 40 H 9.919660 10.634335 10.463417 9.584561 8.825386 41 H 7.519219 8.317562 8.238578 7.371692 6.491843 42 H 4.060300 5.003694 5.087464 4.185640 2.943759 43 H 4.395974 5.619329 6.096597 5.470390 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404084 0.000000 25 C 4.792430 3.598290 2.551851 1.467539 0.000000 26 C 6.004182 4.716137 3.012333 2.499826 1.397100 27 C 7.200495 5.971301 4.393825 3.765318 2.413226 28 C 7.394432 6.315386 5.204328 4.250430 2.783114 29 C 6.455590 5.537947 4.960783 3.745437 2.413816 30 C 5.092609 4.157581 3.789334 2.470634 1.398124 31 C 8.773062 7.727935 6.606960 5.678414 4.211122 32 H 6.503654 7.732523 9.807536 9.938760 11.272442 33 H 4.631633 5.287281 6.662888 7.261681 8.710595 34 H 3.879963 4.602657 6.243936 6.587552 7.955466 35 H 6.012227 7.084223 9.178116 8.922901 9.965446 36 H 1.080704 2.083065 4.441432 3.854082 4.912416 37 H 4.818310 3.473108 1.077488 2.232654 2.933938 38 H 6.183200 4.826875 2.704195 2.736411 2.159554 39 H 8.131418 6.855860 5.044655 4.638417 3.393148 40 H 6.937089 6.179305 5.903196 4.610612 3.394477 41 H 4.466050 3.771739 4.062185 2.659465 2.142663 42 H 2.683857 3.863079 6.046913 5.865854 7.061316 43 H 2.811377 3.521799 5.224721 5.426349 6.748062 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785012 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423541 13.663369 13.857823 12.841808 11.519262 33 H 9.571749 10.922378 11.468967 10.768540 9.397753 34 H 8.950836 10.230284 10.611989 9.794538 8.452743 35 H 11.205010 12.235126 12.155548 11.027884 9.879932 36 H 6.234442 7.305035 7.293898 6.206732 4.909731 37 H 2.874396 4.204699 5.250119 5.291922 4.306349 38 H 1.080104 2.124024 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139423 1.079656 42 H 8.256121 9.406249 9.520423 8.510173 7.224777 43 H 7.745643 8.999782 9.366551 8.566501 7.241150 31 32 33 34 35 31 C 0.000000 32 H 15.211904 0.000000 33 H 12.888578 4.154640 0.000000 34 H 11.997298 5.009409 3.572258 0.000000 35 H 13.365369 5.625235 7.019791 4.248423 0.000000 36 H 8.610298 6.655275 5.400995 4.512644 5.829790 37 H 6.580148 10.663073 7.284532 6.992187 10.106243 38 H 4.566831 12.441880 9.307502 8.857417 11.472503 39 H 2.665477 14.556792 11.644489 11.036643 13.196233 40 H 2.667042 13.167229 11.389157 10.313663 11.154583 41 H 4.582822 10.756400 8.957251 7.908364 9.025059 42 H 10.843719 4.579112 3.826537 4.525510 6.120842 43 H 10.742686 5.144391 2.779158 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585174 2.201495 0.000000 39 H 8.301860 4.644658 2.446030 0.000000 40 H 6.531418 6.313600 4.946141 4.292323 0.000000 41 H 4.104424 4.788722 4.288762 4.944385 2.472119 42 H 2.671296 7.015218 8.421358 10.333234 8.852922 43 H 3.371087 6.043246 7.693420 9.814070 9.103033 41 42 43 41 H 0.000000 42 H 6.493610 0.000000 43 H 6.735238 1.779717 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): 0.3356619 0.0584123 0.0556087 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 2821.9893076693 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 = 2821.9541175444 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= 0.000049 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1284. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 1689 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1284. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1689 218. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.48D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001220 -0.000000241 -0.000000582 2 9 -0.000001732 0.000002892 0.000000619 3 9 0.000001009 -0.000000038 0.000000372 4 8 -0.000001599 0.000000044 -0.000000586 5 1 -0.000001766 0.000000715 -0.000000356 6 7 -0.000002417 -0.000000416 -0.000001145 7 7 -0.000000846 -0.000000654 -0.000000617 8 7 -0.000001227 -0.000000830 -0.000000854 9 7 0.000000630 -0.000000283 0.000000084 10 7 0.000003645 -0.000000759 0.000001055 11 6 -0.000001602 -0.000000395 -0.000000829 12 6 -0.000002200 -0.000000634 -0.000001064 13 6 -0.000000662 -0.000000966 -0.000000636 14 6 -0.000000713 -0.000000062 -0.000000253 15 6 -0.000000481 0.000000774 0.000000146 16 6 -0.000001245 0.000001499 0.000000157 17 6 -0.000001044 0.000002220 0.000000584 18 6 -0.000000129 0.000002189 0.000000954 19 6 0.000000581 0.000001389 0.000000901 20 6 0.000000380 0.000000827 0.000000458 21 6 0.000000042 -0.000000209 -0.000000123 22 6 -0.000000082 -0.000000205 -0.000000127 23 6 -0.000000633 -0.000000370 -0.000000417 24 6 0.000000300 -0.000000396 0.000000012 25 6 0.000001055 -0.000000454 0.000000192 26 6 0.000000778 -0.000000606 0.000000005 27 6 0.000001452 -0.000000658 0.000000258 28 6 0.000002398 -0.000000637 0.000000609 29 6 0.000002638 -0.000000477 0.000000816 30 6 0.000001993 -0.000000430 0.000000572 31 6 0.000003049 -0.000000689 0.000000891 32 1 -0.000001533 -0.000000279 -0.000000726 33 1 -0.000002644 -0.000000717 -0.000001326 34 1 -0.000001935 0.000001508 -0.000000058 35 1 -0.000000038 0.000002819 0.000001244 36 1 0.000000762 -0.000000186 0.000000208 37 1 -0.000001022 -0.000000439 -0.000000573 38 1 0.000000061 -0.000000666 -0.000000286 39 1 0.000001236 -0.000000790 0.000000126 40 1 0.000003384 -0.000000437 0.000001107 41 1 0.000002179 -0.000000295 0.000000700 42 1 0.000000080 -0.000001170 -0.000000502 43 1 -0.000000880 -0.000001487 -0.000001010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003645 RMS 0.000001160 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 0.000000017 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 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 67 DE= 2.05D-11 DEPred=-4.95D-12 R=-4.13D+00 Trust test=-4.13D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00088 0.00348 0.00511 0.00611 0.00978 Eigenvalues --- 0.01171 0.01350 0.01511 0.01620 0.01839 Eigenvalues --- 0.01869 0.01878 0.01960 0.02079 0.02118 Eigenvalues --- 0.02122 0.02147 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02233 0.02253 0.02257 0.02268 Eigenvalues --- 0.02319 0.02368 0.02478 0.02499 0.02506 Eigenvalues --- 0.02702 0.02852 0.03756 0.04686 0.05421 Eigenvalues --- 0.05555 0.06429 0.06511 0.07161 0.07381 Eigenvalues --- 0.07966 0.08360 0.09127 0.11946 0.12697 Eigenvalues --- 0.14260 0.15747 0.15889 0.15952 0.15977 Eigenvalues --- 0.16004 0.16007 0.16015 0.16063 0.16091 Eigenvalues --- 0.16144 0.16680 0.19893 0.21608 0.22080 Eigenvalues --- 0.22709 0.23016 0.23057 0.23694 0.23808 Eigenvalues --- 0.23914 0.24319 0.24763 0.24906 0.25021 Eigenvalues --- 0.25149 0.25703 0.25865 0.26008 0.26995 Eigenvalues --- 0.28515 0.29501 0.33057 0.34028 0.34731 Eigenvalues --- 0.34919 0.35397 0.35534 0.35784 0.35849 Eigenvalues --- 0.35877 0.35931 0.35953 0.36152 0.36299 Eigenvalues --- 0.36438 0.36458 0.36812 0.38275 0.40838 Eigenvalues --- 0.41276 0.41403 0.41967 0.42333 0.42968 Eigenvalues --- 0.44021 0.45416 0.45683 0.46247 0.46643 Eigenvalues --- 0.46926 0.47130 0.47575 0.47789 0.50075 Eigenvalues --- 0.50285 0.52035 0.52221 0.52576 0.53577 Eigenvalues --- 0.53908 0.54896 0.55816 0.57191 0.57882 Eigenvalues --- 0.60724 0.67192 1.28885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-5.03558713D-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= 8.82003295D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003319 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 3.33857 -0.00000 0.00000 0.00000 0.00000 3.33857 R2 3.16845 -0.00000 0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 -0.00000 0.00000 0.00000 0.00000 2.54961 R4 2.60348 -0.00000 0.00000 0.00000 0.00000 2.60348 R5 1.82366 -0.00000 0.00000 0.00000 0.00000 1.82366 R6 2.66043 0.00000 0.00000 0.00000 0.00000 2.66043 R7 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R8 2.49036 0.00000 0.00000 0.00000 0.00000 2.49036 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48893 -0.00000 0.00000 0.00000 0.00000 2.48893 R11 2.53972 -0.00000 0.00000 -0.00000 -0.00000 2.53972 R12 2.71945 0.00000 0.00000 0.00000 0.00000 2.71945 R13 2.53348 0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.51833 0.00000 0.00000 -0.00000 -0.00000 2.51833 R15 2.19015 -0.00000 0.00000 -0.00000 -0.00000 2.19015 R16 2.03587 0.00000 0.00000 0.00000 0.00000 2.03587 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92227 -0.00000 0.00000 0.00000 0.00000 2.92227 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05588 0.00000 0.00000 0.00000 0.00000 2.05588 R21 2.93882 0.00000 0.00000 -0.00000 -0.00000 2.93882 R22 2.78266 -0.00000 0.00000 -0.00000 -0.00000 2.78266 R23 2.63450 0.00000 0.00000 -0.00000 -0.00000 2.63450 R24 2.62786 -0.00000 0.00000 -0.00000 -0.00000 2.62786 R25 2.61310 0.00000 0.00000 0.00000 0.00000 2.61310 R26 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R27 2.63003 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R28 2.61775 -0.00000 0.00000 -0.00000 -0.00000 2.61775 R29 2.05252 0.00000 0.00000 0.00000 0.00000 2.05252 R30 2.58171 -0.00000 0.00000 -0.00000 -0.00000 2.58171 R31 2.60113 0.00000 0.00000 -0.00000 -0.00000 2.60113 R32 2.04223 0.00000 0.00000 0.00000 0.00000 2.04223 R33 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R34 2.03616 0.00000 0.00000 0.00000 0.00000 2.03616 R35 2.77325 -0.00000 0.00000 -0.00000 -0.00000 2.77325 R36 2.64014 -0.00000 0.00000 -0.00000 -0.00000 2.64014 R37 2.64207 -0.00000 0.00000 -0.00000 -0.00000 2.64207 R38 2.61230 0.00000 0.00000 0.00000 0.00000 2.61230 R39 2.04110 0.00000 0.00000 0.00000 0.00000 2.04110 R40 2.64058 -0.00000 0.00000 0.00000 0.00000 2.64058 R41 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R42 2.64229 -0.00000 0.00000 0.00000 0.00000 2.64229 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R45 2.04086 -0.00000 0.00000 -0.00000 -0.00000 2.04086 R46 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 A1 1.55281 0.00000 0.00000 -0.00000 -0.00000 1.55281 A2 1.90712 -0.00000 0.00000 -0.00000 -0.00000 1.90712 A3 1.78887 0.00000 0.00000 0.00000 0.00000 1.78887 A4 1.78510 0.00000 0.00000 0.00000 0.00000 1.78510 A5 1.91589 0.00000 0.00000 0.00000 0.00000 1.91589 A6 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A7 2.25339 -0.00000 0.00000 0.00000 0.00000 2.25339 A8 1.95723 -0.00000 0.00000 -0.00000 -0.00000 1.95723 A9 2.01034 -0.00000 0.00000 -0.00000 -0.00000 2.01034 A10 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 0.00000 0.00000 0.00000 0.00000 2.12192 A12 1.92446 -0.00000 0.00000 -0.00000 -0.00000 1.92446 A13 2.21970 0.00000 0.00000 0.00000 0.00000 2.21970 A14 2.13902 0.00000 0.00000 -0.00000 -0.00000 2.13902 A15 1.92989 -0.00000 0.00000 0.00000 0.00000 1.92989 A16 1.87877 0.00000 0.00000 -0.00000 -0.00000 1.87877 A17 1.91740 -0.00000 0.00000 0.00000 0.00000 1.91740 A18 1.92798 0.00000 0.00000 -0.00000 -0.00000 1.92798 A19 1.88826 0.00000 0.00000 0.00000 0.00000 1.88826 A20 1.92181 -0.00000 0.00000 -0.00000 -0.00000 1.92181 A21 1.83125 -0.00000 0.00000 -0.00000 -0.00000 1.83125 A22 1.95281 0.00000 0.00000 0.00000 0.00000 1.95281 A23 1.95658 -0.00000 0.00000 -0.00000 -0.00000 1.95658 A24 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A25 1.94803 -0.00000 0.00000 -0.00000 -0.00000 1.94803 A26 1.85764 0.00000 0.00000 0.00000 0.00000 1.85764 A27 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A28 2.12566 -0.00000 0.00000 -0.00000 -0.00000 2.12566 A29 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 A30 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 A31 2.13967 -0.00000 0.00000 -0.00000 -0.00000 2.13967 A32 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A33 2.06157 0.00000 0.00000 0.00000 0.00000 2.06157 A34 2.08879 -0.00000 0.00000 0.00000 0.00000 2.08879 A35 2.13195 -0.00000 0.00000 -0.00000 -0.00000 2.13195 A36 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A37 2.05453 0.00000 0.00000 0.00000 0.00000 2.05453 A38 2.14004 0.00000 0.00000 0.00000 0.00000 2.14004 A39 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 A40 2.03362 -0.00000 0.00000 0.00000 0.00000 2.03362 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.16342 -0.00000 0.00000 -0.00000 -0.00000 2.16342 A43 2.22609 -0.00000 0.00000 -0.00000 -0.00000 2.22609 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01429 0.00000 0.00000 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2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A65 2.09150 -0.00000 0.00000 -0.00000 -0.00000 2.09150 A66 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A67 2.08761 -0.00000 0.00000 -0.00000 -0.00000 2.08761 A68 2.09416 -0.00000 0.00000 0.00000 0.00000 2.09416 A69 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A70 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A71 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A72 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A73 3.14200 0.00000 0.00000 0.00000 0.00000 3.14200 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00594 -0.00000 0.00000 -0.00000 -0.00000 -0.00594 D2 3.08046 -0.00000 0.00000 -0.00000 -0.00000 3.08046 D3 0.00231 0.00000 0.00000 -0.00000 -0.00000 0.00231 D4 3.13792 0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.84931 -0.00000 0.00000 -0.00000 -0.00000 -2.84931 D6 -0.76889 -0.00000 0.00000 -0.00000 -0.00000 -0.76889 D7 1.31659 0.00000 0.00000 0.00000 0.00000 1.31659 D8 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D9 3.13666 0.00000 0.00000 -0.00000 -0.00000 3.13666 D10 -0.01124 -0.00000 0.00000 -0.00000 -0.00000 -0.01124 D11 3.13337 -0.00000 0.00000 -0.00000 -0.00000 3.13337 D12 -0.01275 -0.00000 0.00000 -0.00000 -0.00000 -0.01275 D13 -3.04142 -0.00000 0.00000 -0.00000 -0.00000 -3.04142 D14 0.00595 0.00000 0.00000 -0.00000 -0.00000 0.00595 D15 -3.12773 0.00000 0.00000 0.00000 0.00000 -3.12773 D16 0.01588 0.00000 0.00000 0.00000 0.00000 0.01589 D17 -3.12856 0.00000 0.00000 0.00000 0.00000 -3.12856 D18 3.03232 0.00000 0.00000 0.00000 0.00000 3.03233 D19 -0.11212 0.00000 0.00000 0.00000 0.00000 -0.11212 D20 1.76021 0.00000 0.00000 0.00000 0.00000 1.76021 D21 -0.34729 0.00000 0.00000 0.00000 0.00000 -0.34728 D22 -2.43999 0.00000 0.00000 0.00000 0.00000 -2.43999 D23 -1.24429 0.00000 0.00000 0.00000 0.00000 -1.24429 D24 2.93140 0.00000 0.00000 0.00000 0.00000 2.93140 D25 0.83869 0.00000 0.00000 0.00000 0.00000 0.83870 D26 0.00804 0.00000 0.00000 0.00000 0.00000 0.00804 D27 -3.08098 0.00000 0.00000 0.00000 0.00000 -3.08098 D28 -0.00634 -0.00000 0.00000 -0.00000 -0.00000 -0.00635 D29 -3.13879 -0.00000 0.00000 -0.00000 -0.00000 -3.13879 D30 1.21141 0.00000 0.00000 -0.00000 -0.00000 1.21141 D31 -0.89141 -0.00000 0.00000 -0.00000 -0.00000 -0.89141 D32 -2.94889 -0.00000 0.00000 -0.00000 -0.00000 -2.94889 D33 -2.99383 0.00000 0.00000 -0.00000 -0.00000 -2.99383 D34 1.18653 -0.00000 0.00000 -0.00000 -0.00000 1.18653 D35 -0.87095 -0.00000 0.00000 -0.00000 -0.00000 -0.87095 D36 -0.88908 0.00000 0.00000 -0.00000 -0.00000 -0.88908 D37 -2.99190 -0.00000 0.00000 -0.00000 -0.00000 -2.99190 D38 1.23380 -0.00000 0.00000 -0.00000 -0.00000 1.23380 D39 -0.06905 0.00000 0.00000 -0.00000 -0.00000 -0.06905 D40 -3.12420 0.00000 0.00000 -0.00000 -0.00000 -3.12420 D41 1.95869 0.00000 0.00000 -0.00000 -0.00000 1.95869 D42 -1.09646 0.00000 0.00000 -0.00000 -0.00000 -1.09646 D43 -2.21183 -0.00000 0.00000 -0.00000 -0.00000 -2.21183 D44 1.01622 -0.00000 0.00000 -0.00000 -0.00000 1.01621 D45 0.10710 0.00000 0.00000 0.00000 0.00000 0.10711 D46 -3.02571 -0.00000 0.00000 0.00000 0.00000 -3.02570 D47 -1.94156 0.00000 0.00000 0.00001 0.00001 -1.94156 D48 1.20882 0.00000 0.00000 0.00000 0.00000 1.20882 D49 2.24751 0.00000 0.00000 0.00001 0.00001 2.24751 D50 -0.88530 0.00000 0.00000 0.00000 0.00000 -0.88530 D51 -3.08673 0.00000 0.00000 0.00000 0.00000 -3.08673 D52 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D53 -0.02846 -0.00000 0.00000 -0.00000 -0.00000 -0.02846 D54 3.05321 0.00000 0.00000 0.00000 0.00000 3.05321 D55 0.03888 -0.00000 0.00000 -0.00000 -0.00000 0.03888 D56 3.13427 0.00000 0.00000 -0.00000 -0.00000 3.13427 D57 -3.01772 -0.00000 0.00000 -0.00000 -0.00000 -3.01772 D58 0.07767 0.00000 0.00000 -0.00000 -0.00000 0.07767 D59 3.13592 -0.00000 0.00000 -0.00000 -0.00000 3.13592 D60 -0.05089 -0.00000 0.00000 0.00000 0.00000 -0.05089 D61 0.05206 -0.00000 0.00000 -0.00000 -0.00000 0.05206 D62 -3.13475 -0.00000 0.00000 0.00000 0.00000 -3.13475 D63 -3.10158 0.00000 0.00000 0.00000 0.00000 -3.10158 D64 0.08206 0.00000 0.00000 -0.00000 -0.00000 0.08206 D65 0.08592 0.00000 0.00000 -0.00000 -0.00000 0.08592 D66 -3.01363 0.00000 0.00000 -0.00000 -0.00000 -3.01363 D67 -0.03782 -0.00000 0.00000 0.00000 0.00000 -0.03782 D68 3.05958 0.00000 0.00000 0.00000 0.00000 3.05958 D69 3.05048 0.00000 0.00000 0.00000 0.00000 3.05048 D70 -0.04363 -0.00000 0.00000 0.00000 0.00000 -0.04363 D71 0.08518 0.00000 0.00000 -0.00000 -0.00000 0.08517 D72 -3.11610 -0.00000 0.00000 -0.00000 -0.00000 -3.11610 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01683 0.00000 0.00000 -0.00000 -0.00000 0.01683 D75 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00174 D76 3.13365 0.00000 0.00000 -0.00000 -0.00000 3.13365 D77 -3.13333 -0.00000 0.00000 0.00001 0.00001 -3.13332 D78 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D79 -3.08875 0.00000 0.00000 0.00005 0.00005 -3.08870 D80 0.05390 0.00000 0.00000 0.00005 0.00005 0.05395 D81 0.06308 0.00000 0.00000 0.00005 0.00005 0.06313 D82 -3.07746 0.00000 0.00000 0.00005 0.00005 -3.07741 D83 -3.13849 -0.00000 0.00000 -0.00000 -0.00000 -3.13849 D84 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D85 0.00205 -0.00000 0.00000 0.00000 0.00000 0.00205 D86 -3.13503 0.00000 0.00000 0.00000 0.00000 -3.13503 D87 3.13865 -0.00000 0.00000 0.00000 0.00000 3.13865 D88 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D89 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D90 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D91 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D94 -0.00379 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D97 3.13939 -0.00000 0.00000 -0.00000 -0.00000 3.13939 D98 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D106 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-5.450938D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232975 5.345030 7.761929 2 9 0 -0.190500 7.364971 1.404108 3 9 0 2.984926 10.101591 4.850510 4 8 0 2.750442 5.900376 5.089307 5 1 0 1.807503 5.708608 5.015873 6 7 0 4.881588 6.221699 1.538584 7 7 0 4.823730 8.230820 2.567281 8 7 0 4.701905 7.230218 3.467407 9 7 0 1.897484 7.717779 8.766771 10 7 0 -0.126111 9.166916 15.928876 11 6 0 4.932432 7.573711 1.431016 12 6 0 4.726894 6.044472 2.835259 13 6 0 4.432863 7.515260 4.852072 14 6 0 2.936205 7.293472 5.171723 15 6 0 2.054724 8.057735 4.143421 16 6 0 1.276309 7.346441 3.231451 17 6 0 0.556287 8.057456 2.289039 18 6 0 0.540339 9.448898 2.264288 19 6 0 1.343772 10.158571 3.141661 20 6 0 2.091777 9.443504 4.033640 21 6 0 2.580961 7.822247 6.499323 22 6 0 2.227443 7.106036 7.620354 23 6 0 1.797219 5.503447 9.373218 24 6 0 1.660095 6.849270 9.749258 25 6 0 1.279788 7.324117 11.084757 26 6 0 1.086490 6.437883 12.147355 27 6 0 0.724823 6.907749 13.396101 28 6 0 0.552452 8.280024 13.595323 29 6 0 0.745387 9.175289 12.538745 30 6 0 1.106486 8.695441 11.294961 31 6 0 0.178053 8.769360 14.883572 32 1 0 5.059821 8.087023 0.492435 33 1 0 4.632976 5.108143 3.356891 34 1 0 1.257844 6.267795 3.199751 35 1 0 -0.142531 9.934039 1.572881 36 1 0 2.587617 8.896363 6.618275 37 1 0 1.651073 4.629206 9.985855 38 1 0 1.220130 5.374662 12.011978 39 1 0 0.576808 6.220015 14.215289 40 1 0 0.611285 10.235028 12.697882 41 1 0 1.257281 9.376954 10.471276 42 1 0 4.710497 8.546187 5.035056 43 1 0 5.017459 6.852199 5.486249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097555 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214524 0.000000 5 H 2.802506 4.447516 4.551040 0.965040 0.000000 6 N 6.820097 5.201080 5.442402 4.153632 4.669561 7 N 6.482605 5.219691 3.477660 4.011248 4.631931 8 N 5.300233 5.311402 3.620189 2.864829 3.618094 9 N 2.598499 7.661133 4.711920 4.189777 4.256066 10 N 9.320467 14.636257 11.544798 11.680800 11.610012 11 C 7.234263 5.127254 4.677168 4.576486 5.108326 12 C 5.566051 5.288920 4.853442 3.001309 3.659334 13 C 4.244606 5.769448 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407841 1.951935 15 C 4.525941 3.608988 2.354272 2.456200 2.518072 16 C 5.044412 2.343300 3.623751 2.777732 2.479682 17 C 6.334119 1.349196 4.078959 4.160386 3.810282 18 C 7.066174 2.369977 3.618088 5.045523 4.813179 19 C 6.731102 3.630053 2.369978 4.889199 4.850761 20 C 5.542343 4.055062 1.377705 3.755267 3.872343 21 C 2.802119 5.818188 2.842038 2.389656 2.695613 22 C 1.766697 6.674969 4.149598 2.851902 2.985377 23 C 1.676672 8.421580 6.558084 4.406595 4.362184 24 C 2.557422 8.563421 6.027479 4.878976 4.871116 25 C 3.983281 9.791750 7.034749 6.335241 6.302356 26 C 4.662694 10.858524 8.382766 7.271430 7.204841 27 C 6.038253 12.035562 9.398713 8.609341 8.534539 28 C 6.742910 12.248063 9.257797 9.101989 9.044020 29 C 6.300935 11.319598 8.061175 8.380897 8.351022 30 C 4.997654 10.063862 6.858334 7.001795 6.988530 31 C 8.164958 13.557437 10.503129 10.525013 10.459197 32 H 8.267716 5.377581 5.230342 5.589802 6.057716 33 H 5.022000 5.672085 5.466396 2.678214 3.331077 34 H 4.755612 2.554570 4.517278 2.435830 1.978159 35 H 8.062652 2.575053 4.533422 6.083172 5.788877 36 H 3.747757 6.103330 2.176102 3.367520 3.652130 37 H 2.407667 9.193595 7.622200 5.176937 5.088251 38 H 4.369170 10.884765 8.760421 7.109262 7.028656 39 H 6.719698 12.885110 10.419441 9.386715 9.295451 40 H 7.134815 11.680300 8.199587 9.014189 8.996258 41 H 4.954690 9.399877 5.924768 6.578884 6.597039 42 H 4.880713 6.212795 2.330436 3.293185 4.059507 43 H 3.899184 6.636991 3.885086 2.490561 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961772 6.874577 6.015459 0.000000 10 N 15.518758 14.279686 13.503656 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781471 14.308882 13 C 3.585227 2.425917 1.439071 4.668408 12.091642 14 C 4.258276 3.350298 2.454870 3.766078 11.340366 15 C 4.259972 3.190857 2.854705 4.638497 12.036746 16 C 4.138705 3.715837 3.435678 5.582429 12.903701 17 C 4.758300 4.280018 4.388510 6.623836 13.701887 18 C 5.457830 4.463515 4.867101 6.864467 13.683736 19 C 5.530367 4.019483 4.467484 6.156779 12.909562 20 C 4.938459 3.329321 3.468720 5.041667 12.103395 21 C 5.697680 4.545096 3.747187 2.370522 9.902164 22 C 6.694361 5.791321 4.835840 1.340661 8.877948 23 C 8.450485 7.932157 6.804229 2.298064 7.752217 24 C 8.842343 7.968568 6.989948 1.332645 6.837374 25 C 10.262441 9.269792 8.351270 2.430962 5.370098 26 C 11.269229 10.438362 9.436128 3.704618 4.818498 27 C 12.583722 11.653965 10.700473 4.843756 3.498982 28 C 12.974709 11.826410 10.995214 5.043823 2.586985 29 C 12.117566 10.814574 10.085956 4.204695 3.500366 30 C 10.749776 9.497694 8.737535 2.823694 4.818168 31 C 14.377153 13.174346 12.375905 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865740 16.320041 33 H 2.146638 3.226606 2.126069 6.599993 14.041985 34 H 3.986618 4.119348 3.586008 5.788204 13.128246 35 H 6.246953 5.343551 5.862460 7.799072 14.376485 36 H 6.182183 4.674795 4.144179 2.545855 9.701794 37 H 9.183063 8.835872 7.652647 3.329589 7.685615 38 H 11.127251 10.504565 9.411457 4.059602 5.615661 39 H 13.387680 12.560087 11.556552 5.802916 3.480617 40 H 12.604452 11.153054 10.533931 4.841950 3.481944 41 H 10.143186 8.746790 8.094942 2.463343 5.634118 42 H 4.202122 2.490420 2.046795 4.746051 11.935384 43 H 4.000006 3.233960 2.078026 4.609262 11.868559 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249276 3.197754 1.546400 0.000000 15 C 3.984046 3.592354 2.540080 1.555157 0.000000 16 C 4.081722 3.709262 3.552287 2.553961 1.394116 17 C 4.485629 4.663092 4.678777 3.815436 2.384124 18 C 4.847799 5.426174 5.058392 4.340417 2.785649 19 C 4.741971 5.335279 4.410791 3.855618 2.433616 20 C 4.282418 4.464681 3.141439 2.575060 1.390604 21 C 5.592756 4.603354 2.497442 1.472522 2.425418 22 C 6.770790 5.501937 3.562967 2.556026 3.608965 23 C 8.786019 7.184748 5.606672 4.706807 5.825931 24 C 8.968064 7.606335 5.666941 4.772798 5.748176 25 C 10.324671 9.031846 6.987473 6.140734 7.022881 26 C 11.442085 10.006120 8.098155 7.267249 8.223403 27 C 12.700816 11.326658 9.333759 8.525220 9.418237 28 C 12.948107 11.755962 9.596192 8.809801 9.573123 29 C 11.978233 10.945869 8.685513 7.912897 8.569992 30 C 10.639247 9.576093 7.346322 6.542739 7.242262 31 C 14.317995 13.163541 10.968463 10.203218 10.926077 32 H 1.077335 3.125969 4.441443 5.199539 4.728759 33 H 3.142880 1.075933 2.840743 3.308823 3.995760 34 H 4.282106 3.495287 3.790392 2.785244 2.174722 35 H 5.598797 6.358744 6.126811 5.422442 3.867315 36 H 5.844247 5.198172 2.903766 2.187073 2.666866 37 H 9.624069 7.911680 6.513325 5.650287 6.786146 38 H 11.426888 9.846736 8.134376 7.308613 8.355215 39 H 13.573563 12.114418 10.208656 9.407718 10.344273 40 H 12.357070 11.479125 9.141025 8.408392 8.944435 41 H 9.923947 9.025099 6.717566 5.936745 6.512911 42 H 3.739528 3.331359 1.083224 2.176254 2.843717 43 H 4.119797 2.786503 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550703 4.677726 4.974500 4.273516 2.991215 22 C 4.497212 5.667529 6.084634 5.491588 4.283303 23 C 6.433449 7.632068 8.226981 7.791540 6.642432 24 C 6.547998 7.637602 8.002293 7.396747 6.291637 25 C 7.853338 8.855839 9.102865 8.433919 7.407387 26 C 8.964086 10.004525 10.345990 9.747422 8.710725 27 C 10.189047 11.167679 11.419664 10.775179 9.795626 28 C 10.430982 11.308475 11.391171 10.650549 9.754435 29 C 9.500121 10.312216 10.280145 9.467318 8.615192 30 C 8.177337 9.045241 9.079718 8.286939 7.365948 31 C 11.789944 12.620306 12.642759 11.881132 11.038018 32 H 4.729231 4.848761 5.041814 5.011858 4.815543 33 H 4.036449 5.143748 6.065114 6.030920 5.070605 34 H 1.079269 2.127079 3.392539 3.892157 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948716 4.855136 4.842917 3.902200 2.688040 37 H 7.290116 8.496613 9.169829 8.804050 7.668152 38 H 8.999373 10.108096 10.586736 10.078869 8.998284 39 H 11.063582 12.066982 12.379558 11.778188 10.786658 40 H 9.919652 10.634324 10.463408 9.584557 8.825387 41 H 7.519203 8.317540 8.238558 7.371680 6.491839 42 H 4.060298 5.003691 5.087461 4.185638 2.943757 43 H 4.395974 5.619328 6.096596 5.470389 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792431 3.598290 2.551850 1.467538 0.000000 26 C 6.004180 4.716136 3.012332 2.499826 1.397100 27 C 7.200493 5.971300 4.393824 3.765317 2.413226 28 C 7.394433 6.315386 5.204326 4.250429 2.783114 29 C 6.455593 5.537948 4.960781 3.745437 2.413816 30 C 5.092612 4.157582 3.789333 2.470633 1.398124 31 C 8.773063 7.727935 6.606959 5.678413 4.211122 32 H 6.503656 7.732524 9.807534 9.938759 11.272442 33 H 4.631630 5.287276 6.662880 7.261673 8.710586 34 H 3.879965 4.602662 6.243945 6.587561 7.955476 35 H 6.012230 7.084230 9.178128 8.922915 9.965464 36 H 1.080704 2.083065 4.441432 3.854081 4.912416 37 H 4.818310 3.473109 1.077488 2.232654 2.933936 38 H 6.183195 4.826872 2.704195 2.736410 2.159553 39 H 8.131416 6.855859 5.044654 4.638416 3.393148 40 H 6.937094 6.179307 5.903193 4.610612 3.394477 41 H 4.466056 3.771742 4.062183 2.659465 2.142663 42 H 2.683857 3.863076 6.046908 5.865849 7.061310 43 H 2.811375 3.521794 5.224711 5.426339 6.748050 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423533 13.663362 13.857824 12.841816 11.519271 33 H 9.571730 10.922361 11.468958 10.768541 9.397755 34 H 8.950860 10.230308 10.612001 9.794537 8.452739 35 H 11.205048 12.235165 12.155571 11.027887 9.879930 36 H 6.234439 7.305033 7.293900 6.206737 4.909737 37 H 2.874394 4.204696 5.250114 5.291917 4.306344 38 H 1.080104 2.124025 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256099 9.406229 9.520418 8.510183 7.224790 43 H 7.745612 8.999754 9.366539 8.566508 7.241160 31 32 33 34 35 31 C 0.000000 32 H 15.211905 0.000000 33 H 12.888570 4.154640 0.000000 34 H 11.997310 5.009409 3.572254 0.000000 35 H 13.365394 5.625237 7.019788 4.248423 0.000000 36 H 8.610300 6.655279 5.400993 4.512645 5.829792 37 H 6.580144 10.663071 7.284524 6.992197 10.106256 38 H 4.566832 12.441864 9.307474 8.857452 11.472555 39 H 2.665477 14.556780 11.644465 11.036674 13.196284 40 H 2.667042 13.167244 11.389164 10.313654 11.154572 41 H 4.582822 10.756416 8.957262 7.908346 9.025035 42 H 10.843714 4.579111 3.826538 4.525508 6.120839 43 H 10.742674 5.144391 2.779159 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585167 2.201497 0.000000 39 H 8.301856 4.644656 2.446031 0.000000 40 H 6.531426 6.313595 4.946141 4.292323 0.000000 41 H 4.104434 4.788717 4.288762 4.944385 2.472119 42 H 2.671297 7.015214 8.421322 10.333206 8.852944 43 H 3.371086 6.043237 7.693371 9.814030 9.103051 41 42 43 41 H 0.000000 42 H 6.493640 0.000000 43 H 6.735267 1.779717 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): 0.3356623 0.0584122 0.0556086 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 2821.9890744022 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 = 2821.9538842788 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2658. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 3072 3050. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2658. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2483 1703. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.59D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001205 -0.000000260 -0.000000566 2 9 -0.000001743 0.000002885 0.000000623 3 9 0.000001050 -0.000000007 0.000000407 4 8 -0.000001625 0.000000080 -0.000000599 5 1 -0.000001770 0.000000690 -0.000000360 6 7 -0.000002457 -0.000000417 -0.000001142 7 7 -0.000000832 -0.000000636 -0.000000602 8 7 -0.000001252 -0.000000774 -0.000000839 9 7 0.000000618 -0.000000294 0.000000108 10 7 0.000003632 -0.000000761 0.000001045 11 6 -0.000001596 -0.000000451 -0.000000794 12 6 -0.000002149 -0.000000639 -0.000001127 13 6 -0.000000653 -0.000000953 -0.000000681 14 6 -0.000000686 -0.000000046 -0.000000317 15 6 -0.000000481 0.000000704 0.000000183 16 6 -0.000001205 0.000001489 0.000000211 17 6 -0.000001038 0.000002181 0.000000580 18 6 -0.000000158 0.000002185 0.000000919 19 6 0.000000554 0.000001558 0.000000852 20 6 0.000000355 0.000000710 0.000000490 21 6 0.000000029 -0.000000145 -0.000000064 22 6 -0.000000128 -0.000000234 -0.000000114 23 6 -0.000000610 -0.000000384 -0.000000440 24 6 0.000000369 -0.000000366 -0.000000043 25 6 0.000001025 -0.000000458 0.000000178 26 6 0.000000767 -0.000000608 0.000000034 27 6 0.000001424 -0.000000687 0.000000245 28 6 0.000002385 -0.000000621 0.000000642 29 6 0.000002675 -0.000000480 0.000000804 30 6 0.000001991 -0.000000404 0.000000578 31 6 0.000003078 -0.000000697 0.000000881 32 1 -0.000001542 -0.000000280 -0.000000712 33 1 -0.000002633 -0.000000716 -0.000001333 34 1 -0.000001932 0.000001505 -0.000000068 35 1 -0.000000032 0.000002817 0.000001255 36 1 0.000000756 -0.000000207 0.000000202 37 1 -0.000001024 -0.000000431 -0.000000601 38 1 0.000000031 -0.000000651 -0.000000269 39 1 0.000001226 -0.000000790 0.000000117 40 1 0.000003395 -0.000000429 0.000001109 41 1 0.000002198 -0.000000299 0.000000713 42 1 0.000000079 -0.000001184 -0.000000500 43 1 -0.000000886 -0.000001495 -0.000001008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003632 RMS 0.000001161 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 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 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 68 DE= -1.23D-11 DEPred=-5.45D-12 R= 2.25D+00 Trust test= 2.25D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00087 0.00333 0.00507 0.00613 0.00986 Eigenvalues --- 0.01171 0.01350 0.01516 0.01619 0.01839 Eigenvalues --- 0.01869 0.01882 0.01953 0.02081 0.02118 Eigenvalues --- 0.02122 0.02151 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02234 0.02253 0.02257 0.02269 Eigenvalues --- 0.02320 0.02367 0.02479 0.02500 0.02507 Eigenvalues --- 0.02704 0.02853 0.03762 0.04690 0.05424 Eigenvalues --- 0.05555 0.06424 0.06516 0.07163 0.07407 Eigenvalues --- 0.07968 0.08362 0.09131 0.11989 0.12710 Eigenvalues --- 0.14337 0.15749 0.15895 0.15952 0.15979 Eigenvalues --- 0.16004 0.16008 0.16016 0.16065 0.16094 Eigenvalues --- 0.16144 0.16686 0.19875 0.21634 0.22085 Eigenvalues --- 0.22713 0.23015 0.23064 0.23693 0.23808 Eigenvalues --- 0.23926 0.24331 0.24765 0.24912 0.25021 Eigenvalues --- 0.25151 0.25709 0.25866 0.26017 0.26999 Eigenvalues --- 0.28520 0.29516 0.33061 0.34074 0.34741 Eigenvalues --- 0.34919 0.35395 0.35535 0.35784 0.35849 Eigenvalues --- 0.35877 0.35932 0.35953 0.36154 0.36300 Eigenvalues --- 0.36439 0.36462 0.36812 0.38272 0.40852 Eigenvalues --- 0.41277 0.41403 0.42040 0.42372 0.42968 Eigenvalues --- 0.44036 0.45417 0.45705 0.46249 0.46629 Eigenvalues --- 0.46921 0.47130 0.47573 0.47780 0.50076 Eigenvalues --- 0.50299 0.52121 0.52224 0.52581 0.53580 Eigenvalues --- 0.53894 0.54911 0.55838 0.57212 0.57883 Eigenvalues --- 0.60730 0.67225 1.28886 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-6.34872616D-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= 8.65799726D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004309 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 3.33857 -0.00000 0.00000 -0.00000 -0.00000 3.33857 R2 3.16845 -0.00000 0.00000 0.00000 0.00000 3.16845 R3 2.54961 0.00000 0.00000 -0.00000 -0.00000 2.54961 R4 2.60348 0.00000 0.00000 -0.00000 -0.00000 2.60348 R5 1.82366 0.00000 0.00000 -0.00000 -0.00000 1.82366 R6 2.66043 0.00000 0.00000 -0.00000 -0.00000 2.66043 R7 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R8 2.49036 -0.00000 0.00000 -0.00000 -0.00000 2.49036 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48893 0.00000 0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 0.00000 0.00000 0.00000 0.00000 2.53972 R12 2.71945 0.00000 0.00000 -0.00000 -0.00000 2.71945 R13 2.53348 -0.00000 0.00000 -0.00000 -0.00000 2.53348 R14 2.51833 -0.00000 0.00000 0.00000 0.00000 2.51833 R15 2.19015 -0.00000 0.00000 0.00000 0.00000 2.19015 R16 2.03587 -0.00000 0.00000 -0.00000 -0.00000 2.03587 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92227 0.00000 0.00000 -0.00000 -0.00000 2.92227 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05588 0.00000 0.00000 -0.00000 -0.00000 2.05588 R21 2.93882 -0.00000 0.00000 0.00000 0.00000 2.93882 R22 2.78266 0.00000 0.00000 0.00000 0.00000 2.78266 R23 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R24 2.62786 0.00000 0.00000 0.00000 0.00000 2.62786 R25 2.61310 0.00000 0.00000 -0.00000 -0.00000 2.61310 R26 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R27 2.63003 0.00000 0.00000 0.00000 0.00000 2.63003 R28 2.61775 0.00000 0.00000 0.00000 0.00000 2.61775 R29 2.05252 -0.00000 0.00000 -0.00000 -0.00000 2.05252 R30 2.58171 0.00000 0.00000 0.00000 0.00000 2.58171 R31 2.60113 -0.00000 0.00000 0.00000 0.00000 2.60113 R32 2.04223 -0.00000 0.00000 -0.00000 -0.00000 2.04223 R33 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R34 2.03616 -0.00000 0.00000 -0.00000 -0.00000 2.03616 R35 2.77325 0.00000 0.00000 0.00000 0.00000 2.77325 R36 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R37 2.64207 0.00000 0.00000 0.00000 0.00000 2.64207 R38 2.61230 -0.00000 0.00000 -0.00000 -0.00000 2.61230 R39 2.04110 -0.00000 0.00000 -0.00000 -0.00000 2.04110 R40 2.64058 -0.00000 0.00000 -0.00000 -0.00000 2.64058 R41 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R42 2.64229 0.00000 0.00000 -0.00000 -0.00000 2.64229 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R45 2.04086 0.00000 0.00000 0.00000 0.00000 2.04086 R46 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 A1 1.55281 -0.00000 0.00000 0.00000 0.00000 1.55281 A2 1.90712 0.00000 0.00000 0.00000 0.00000 1.90712 A3 1.78887 -0.00000 0.00000 -0.00000 -0.00000 1.78887 A4 1.78510 -0.00000 0.00000 -0.00000 -0.00000 1.78510 A5 1.91589 0.00000 0.00000 -0.00000 -0.00000 1.91589 A6 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A7 2.25339 0.00000 0.00000 -0.00000 -0.00000 2.25339 A8 1.95723 0.00000 0.00000 0.00000 0.00000 1.95723 A9 2.01034 0.00000 0.00000 0.00000 0.00000 2.01034 A10 2.15090 -0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 -0.00000 0.00000 -0.00000 -0.00000 2.12192 A12 1.92446 0.00000 0.00000 0.00000 0.00000 1.92446 A13 2.21970 -0.00000 0.00000 -0.00000 -0.00000 2.21970 A14 2.13902 -0.00000 0.00000 0.00000 0.00000 2.13902 A15 1.92989 0.00000 0.00000 -0.00000 -0.00000 1.92989 A16 1.87877 -0.00000 0.00000 0.00000 0.00000 1.87877 A17 1.91740 0.00000 0.00000 -0.00000 -0.00000 1.91740 A18 1.92798 -0.00000 0.00000 0.00000 0.00000 1.92798 A19 1.88826 0.00000 0.00000 -0.00000 -0.00000 1.88826 A20 1.92181 -0.00000 0.00000 0.00000 0.00000 1.92181 A21 1.83125 0.00000 0.00000 0.00000 0.00000 1.83126 A22 1.95281 -0.00000 0.00000 -0.00000 -0.00000 1.95281 A23 1.95658 0.00000 0.00000 0.00000 0.00000 1.95658 A24 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A25 1.94803 0.00000 0.00000 0.00000 0.00000 1.94803 A26 1.85764 -0.00000 0.00000 -0.00000 -0.00000 1.85764 A27 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A28 2.12566 0.00000 0.00000 0.00000 0.00000 2.12566 A29 2.06198 -0.00000 0.00000 0.00000 0.00000 2.06198 A30 2.06487 0.00000 0.00000 -0.00000 -0.00000 2.06487 A31 2.13967 -0.00000 0.00000 0.00000 0.00000 2.13967 A32 2.07712 -0.00000 0.00000 -0.00000 -0.00000 2.07712 A33 2.06157 -0.00000 0.00000 -0.00000 -0.00000 2.06157 A34 2.08879 0.00000 0.00000 -0.00000 -0.00000 2.08879 A35 2.13195 0.00000 0.00000 0.00000 0.00000 2.13195 A36 2.08780 0.00000 0.00000 0.00000 0.00000 2.08780 A37 2.05453 -0.00000 0.00000 -0.00000 -0.00000 2.05453 A38 2.14004 -0.00000 0.00000 -0.00000 -0.00000 2.14004 A39 2.05210 -0.00000 0.00000 -0.00000 -0.00000 2.05210 A40 2.03362 -0.00000 0.00000 -0.00000 -0.00000 2.03362 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.16342 0.00000 0.00000 0.00000 0.00000 2.16342 A43 2.22609 0.00000 0.00000 0.00000 0.00000 2.22609 A44 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 A45 2.01429 -0.00000 0.00000 0.00000 0.00000 2.01429 A46 1.96825 0.00000 0.00000 -0.00000 -0.00000 1.96825 A47 2.19335 0.00000 0.00000 0.00000 0.00000 2.19335 A48 2.12024 -0.00000 0.00000 0.00000 0.00000 2.12024 A49 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A50 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10017 A51 2.22961 0.00000 0.00000 0.00000 0.00000 2.22961 A52 1.99306 -0.00000 0.00000 -0.00000 -0.00000 1.99306 A53 2.10157 -0.00000 0.00000 -0.00000 -0.00000 2.10157 A54 2.18851 0.00000 0.00000 0.00000 0.00000 2.18851 A55 2.12087 0.00000 0.00000 0.00000 0.00000 2.12087 A56 2.07865 -0.00000 0.00000 -0.00000 -0.00000 2.07865 A57 2.08366 -0.00000 0.00000 -0.00000 -0.00000 2.08366 A58 2.10324 0.00000 0.00000 0.00000 0.00000 2.10324 A59 2.10828 0.00000 0.00000 0.00000 0.00000 2.10828 A60 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07165 A61 2.08848 0.00000 0.00000 0.00000 0.00000 2.08848 A62 2.09983 -0.00000 0.00000 -0.00000 -0.00000 2.09983 A63 2.09488 0.00000 0.00000 0.00000 0.00000 2.09488 A64 2.09907 -0.00000 0.00000 -0.00000 -0.00000 2.09907 A65 2.09150 0.00000 0.00000 0.00000 0.00000 2.09150 A66 2.09262 -0.00000 0.00000 0.00000 0.00000 2.09262 A67 2.08761 0.00000 0.00000 0.00000 0.00000 2.08761 A68 2.09416 -0.00000 0.00000 -0.00000 -0.00000 2.09416 A69 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A70 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A71 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A73 3.14200 0.00000 0.00000 -0.00000 -0.00000 3.14200 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D1 -0.00594 0.00000 0.00000 0.00000 0.00000 -0.00594 D2 3.08046 0.00000 0.00000 0.00000 0.00000 3.08046 D3 0.00231 -0.00000 0.00000 0.00000 0.00000 0.00231 D4 3.13792 -0.00000 0.00000 0.00001 0.00001 3.13793 D5 -2.84931 -0.00000 0.00000 0.00000 0.00000 -2.84931 D6 -0.76889 0.00000 0.00000 0.00000 0.00000 -0.76888 D7 1.31659 -0.00000 0.00000 -0.00000 -0.00000 1.31659 D8 0.00314 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0.00000 -0.00000 -0.00000 0.00803 D27 -3.08098 -0.00000 0.00000 -0.00000 -0.00000 -3.08098 D28 -0.00635 0.00000 0.00000 0.00000 0.00000 -0.00634 D29 -3.13879 0.00000 0.00000 0.00000 0.00000 -3.13879 D30 1.21141 -0.00000 0.00000 0.00000 0.00000 1.21142 D31 -0.89141 0.00000 0.00000 0.00000 0.00000 -0.89140 D32 -2.94889 0.00000 0.00000 0.00000 0.00000 -2.94889 D33 -2.99383 -0.00000 0.00000 0.00000 0.00000 -2.99383 D34 1.18653 0.00000 0.00000 0.00000 0.00000 1.18653 D35 -0.87095 0.00000 0.00000 0.00000 0.00000 -0.87095 D36 -0.88908 -0.00000 0.00000 0.00000 0.00000 -0.88908 D37 -2.99190 0.00000 0.00000 0.00000 0.00000 -2.99190 D38 1.23380 0.00000 0.00000 0.00000 0.00000 1.23380 D39 -0.06905 -0.00000 0.00000 0.00000 0.00000 -0.06905 D40 -3.12420 -0.00000 0.00000 0.00000 0.00000 -3.12420 D41 1.95869 -0.00000 0.00000 0.00000 0.00000 1.95869 D42 -1.09646 -0.00000 0.00000 0.00000 0.00000 -1.09646 D43 -2.21183 0.00000 0.00000 0.00000 0.00000 -2.21182 D44 1.01621 -0.00000 0.00000 0.00000 0.00000 1.01622 D45 0.10711 -0.00000 0.00000 -0.00001 -0.00001 0.10710 D46 -3.02570 -0.00000 0.00000 -0.00000 -0.00000 -3.02571 D47 -1.94156 -0.00000 0.00000 -0.00001 -0.00001 -1.94156 D48 1.20882 -0.00000 0.00000 -0.00000 -0.00000 1.20882 D49 2.24751 -0.00000 0.00000 -0.00001 -0.00001 2.24751 D50 -0.88530 -0.00000 0.00000 -0.00000 -0.00000 -0.88530 D51 -3.08673 -0.00000 0.00000 -0.00000 -0.00000 -3.08673 D52 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D53 -0.02846 -0.00000 0.00000 0.00000 0.00000 -0.02846 D54 3.05321 0.00000 0.00000 -0.00000 -0.00000 3.05321 D55 0.03888 0.00000 0.00000 0.00000 0.00000 0.03888 D56 3.13427 0.00000 0.00000 0.00000 0.00000 3.13427 D57 -3.01772 -0.00000 0.00000 0.00000 0.00000 -3.01772 D58 0.07767 0.00000 0.00000 0.00000 0.00000 0.07767 D59 3.13592 0.00000 0.00000 0.00000 0.00000 3.13592 D60 -0.05089 -0.00000 0.00000 -0.00000 -0.00000 -0.05089 D61 0.05206 -0.00000 0.00000 0.00000 0.00000 0.05206 D62 -3.13475 -0.00000 0.00000 -0.00000 -0.00000 -3.13475 D63 -3.10158 -0.00000 0.00000 -0.00000 -0.00000 -3.10158 D64 0.08206 0.00000 0.00000 0.00000 0.00000 0.08206 D65 0.08592 0.00000 0.00000 0.00000 0.00000 0.08592 D66 -3.01363 0.00000 0.00000 0.00000 0.00000 -3.01363 D67 -0.03782 -0.00000 0.00000 -0.00000 -0.00000 -0.03782 D68 3.05958 -0.00000 0.00000 -0.00000 -0.00000 3.05958 D69 3.05048 0.00000 0.00000 -0.00000 -0.00000 3.05048 D70 -0.04363 -0.00000 0.00000 -0.00000 -0.00000 -0.04363 D71 0.08517 -0.00000 0.00000 0.00000 0.00000 0.08518 D72 -3.11610 0.00000 0.00000 0.00001 0.00001 -3.11609 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01683 -0.00000 0.00000 0.00000 0.00000 0.01683 D75 0.00174 0.00000 0.00000 -0.00000 -0.00000 0.00174 D76 3.13365 -0.00000 0.00000 0.00000 0.00000 3.13365 D77 -3.13332 0.00000 0.00000 -0.00001 -0.00001 -3.13333 D78 -0.00141 -0.00000 0.00000 -0.00001 -0.00001 -0.00142 D79 -3.08870 -0.00000 0.00000 -0.00007 -0.00007 -3.08877 D80 0.05395 -0.00000 0.00000 -0.00006 -0.00006 0.05388 D81 0.06313 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0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D106 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000267 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-8.636759D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233004 5.345029 7.761935 2 9 0 -0.190515 7.364940 1.404132 3 9 0 2.984915 10.101591 4.850505 4 8 0 2.750467 5.900375 5.089311 5 1 0 1.807528 5.708599 5.015881 6 7 0 4.881588 6.221716 1.538574 7 7 0 4.823716 8.230837 2.567271 8 7 0 4.701908 7.230234 3.467399 9 7 0 1.897495 7.717777 8.766772 10 7 0 -0.126136 9.166923 15.928864 11 6 0 4.932416 7.573728 1.431005 12 6 0 4.726905 6.044488 2.835250 13 6 0 4.432872 7.515272 4.852064 14 6 0 2.936218 7.293472 5.171725 15 6 0 2.054724 8.057727 4.143427 16 6 0 1.276308 7.346424 3.231464 17 6 0 0.556273 8.057432 2.289057 18 6 0 0.540313 9.448875 2.264303 19 6 0 1.343748 10.158555 3.141669 20 6 0 2.091765 9.443496 4.033643 21 6 0 2.580975 7.822246 6.499324 22 6 0 2.227460 7.106035 7.620357 23 6 0 1.797241 5.503445 9.373221 24 6 0 1.660106 6.849269 9.749259 25 6 0 1.279791 7.324116 11.084755 26 6 0 1.086417 6.437878 12.147336 27 6 0 0.724743 6.907747 13.396079 28 6 0 0.552442 8.280028 13.595317 29 6 0 0.745454 9.175297 12.538757 30 6 0 1.106559 8.695448 11.294976 31 6 0 0.178035 8.769366 14.883563 32 1 0 5.059792 8.087043 0.492424 33 1 0 4.633001 5.108158 3.356883 34 1 0 1.257852 6.267779 3.199766 35 1 0 -0.142566 9.934009 1.572901 36 1 0 2.587625 8.896363 6.618275 37 1 0 1.651103 4.629204 9.985859 38 1 0 1.219997 5.374652 12.011947 39 1 0 0.576667 6.220009 14.215254 40 1 0 0.611406 10.235041 12.697905 41 1 0 1.257412 9.376964 10.471304 42 1 0 4.710499 8.546201 5.035048 43 1 0 5.017477 6.852216 5.486238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097544 0.000000 3 F 5.627315 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802503 4.447513 4.551040 0.965040 0.000000 6 N 6.820102 5.201083 5.442396 4.153633 4.669560 7 N 6.482608 5.219692 3.477653 4.011247 4.631929 8 N 5.300239 5.311405 3.620185 2.864829 3.618094 9 N 2.598499 7.661119 4.711920 4.189777 4.256063 10 N 9.320469 14.636226 11.544794 11.680800 11.610007 11 C 7.234266 5.127255 4.677160 4.576485 5.108323 12 C 5.566059 5.288924 4.853438 3.001311 3.659335 13 C 4.244611 5.769449 2.964055 2.344071 3.191134 14 C 3.316644 4.896562 2.826851 1.407840 1.951935 15 C 4.525937 3.608988 2.354272 2.456200 2.518071 16 C 5.044404 2.343300 3.623751 2.777732 2.479679 17 C 6.334110 1.349196 4.078959 4.160386 3.810280 18 C 7.066166 2.369977 3.618087 5.045522 4.813177 19 C 6.731097 3.630053 2.369978 4.889199 4.850760 20 C 5.542340 4.055062 1.377705 3.755266 3.872343 21 C 2.802119 5.818185 2.842039 2.389656 2.695613 22 C 1.766696 6.674960 4.149599 2.851902 2.985375 23 C 1.676672 8.421563 6.558084 4.406595 4.362179 24 C 2.557422 8.563402 6.027480 4.878976 4.871112 25 C 3.983282 9.791728 7.034749 6.335241 6.302352 26 C 4.662695 10.858473 8.382770 7.271430 7.204825 27 C 6.038255 12.035510 9.398716 8.609341 8.534524 28 C 6.742912 12.248035 9.257794 9.101989 9.044016 29 C 6.300936 11.319598 8.061168 8.380898 8.351028 30 C 4.997655 10.063868 6.858328 7.001796 6.988537 31 C 8.164960 13.557407 10.503126 10.525013 10.459192 32 H 8.267718 5.377581 5.230334 5.589800 6.057712 33 H 5.022010 5.672090 5.466394 2.678218 3.331081 34 H 4.755605 2.554570 4.517278 2.435830 1.978156 35 H 8.062642 2.575053 4.533422 6.083171 5.788874 36 H 3.747757 6.103328 2.176103 3.367521 3.652131 37 H 2.407666 9.193577 7.622200 5.176936 5.088246 38 H 4.369172 10.884692 8.760430 7.109263 7.028631 39 H 6.719700 12.885040 10.419446 9.386714 9.295430 40 H 7.134816 11.680319 8.199576 9.014190 8.996271 41 H 4.954691 9.399912 5.924756 6.578886 6.597058 42 H 4.880717 6.212799 2.330436 3.293185 4.059507 43 H 3.899193 6.636991 3.885087 2.490560 3.439893 6 7 8 9 10 6 N 0.000000 7 N 2.257905 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961774 6.874577 6.015462 0.000000 10 N 15.518762 14.279687 13.503662 7.582260 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781475 14.308890 13 C 3.585227 2.425917 1.439071 4.668413 12.091650 14 C 4.258275 3.350296 2.454870 3.766078 11.340365 15 C 4.259971 3.190855 2.854705 4.638491 12.036735 16 C 4.138706 3.715837 3.435681 5.582419 12.903682 17 C 4.758301 4.280017 4.388513 6.623823 13.701861 18 C 5.457829 4.463513 4.867102 6.864454 13.683708 19 C 5.530364 4.019479 4.467483 6.156770 12.909541 20 C 4.938456 3.329317 3.468719 5.041661 12.103381 21 C 5.697680 4.545094 3.747187 2.370522 9.902162 22 C 6.694363 5.791321 4.835843 1.340661 8.877948 23 C 8.450491 7.932161 6.804236 2.298064 7.752219 24 C 8.842348 7.968571 6.989955 1.332645 6.837375 25 C 10.262446 9.269794 8.351277 2.430962 5.370098 26 C 11.269245 10.438379 9.436150 3.704619 4.818498 27 C 12.583736 11.653979 10.700493 4.843757 3.498982 28 C 12.974714 11.826411 10.995220 5.043822 2.586985 29 C 12.117560 10.814563 10.085948 4.204692 3.500366 30 C 10.749770 9.497681 8.737525 2.823691 4.818168 31 C 14.377157 13.174347 12.375911 6.440304 1.158976 32 H 2.146073 2.093179 3.116517 8.865738 16.320039 33 H 2.146637 3.226606 2.126069 6.600001 14.041997 34 H 3.986620 4.119349 3.586011 5.788195 13.128229 35 H 6.246953 5.343550 5.862461 7.799058 14.376451 36 H 6.182181 4.674791 4.144177 2.545855 9.701791 37 H 9.183069 8.835875 7.652653 3.329590 7.685621 38 H 11.127277 10.504594 9.411493 4.059606 5.615660 39 H 13.387701 12.560110 11.556581 5.802917 3.480617 40 H 12.604439 11.153033 10.533913 4.841947 3.481945 41 H 10.143170 8.746764 8.094918 2.463339 5.634118 42 H 4.202122 2.490421 2.046795 4.746055 11.935391 43 H 4.000006 3.233961 2.078026 4.609272 11.868574 11 12 13 14 15 11 C 0.000000 12 C 2.086316 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249274 3.197754 1.546399 0.000000 15 C 3.984043 3.592354 2.540081 1.555157 0.000000 16 C 4.081721 3.709264 3.552288 2.553961 1.394116 17 C 4.485627 4.663094 4.678779 3.815436 2.384124 18 C 4.847796 5.426176 5.058393 4.340417 2.785649 19 C 4.741966 5.335279 4.410792 3.855618 2.433616 20 C 4.282412 4.464680 3.141439 2.575060 1.390604 21 C 5.592754 4.603355 2.497443 1.472522 2.425416 22 C 6.770790 5.501941 3.562971 2.556026 3.608960 23 C 8.786023 7.184756 5.606680 4.706808 5.825924 24 C 8.968066 7.606343 5.666949 4.772798 5.748169 25 C 10.324673 9.031854 6.987481 6.140735 7.022873 26 C 11.442098 10.006141 8.098181 7.267252 8.223386 27 C 12.700828 11.326678 9.333783 8.525222 9.418220 28 C 12.948109 11.755970 9.596200 8.809801 9.573113 29 C 11.978223 10.945865 8.685504 7.912893 8.569989 30 C 10.639236 9.576087 7.346311 6.542736 7.242261 31 C 14.317996 13.163549 10.968471 10.203217 10.926066 32 H 1.077335 3.125969 4.441443 5.199536 4.728754 33 H 3.142880 1.075933 2.840743 3.308825 3.995763 34 H 4.282107 3.495291 3.790394 2.785244 2.174722 35 H 5.598795 6.358746 6.126813 5.422442 3.867315 36 H 5.844243 5.198172 2.903765 2.187073 2.666865 37 H 9.624073 7.911688 6.513331 5.650287 6.786140 38 H 11.426912 9.846768 8.134417 7.308620 8.355194 39 H 13.573582 12.114444 10.208689 9.407721 10.344252 40 H 12.357052 11.479113 9.141004 8.408387 8.944437 41 H 9.923927 9.025082 6.717537 5.936739 6.512919 42 H 3.739529 3.331358 1.083224 2.176254 2.843718 43 H 4.119797 2.786502 1.087926 2.150642 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550700 4.677723 4.974497 4.273514 2.991214 22 C 4.497205 5.667521 6.084626 5.491582 4.283299 23 C 6.433438 7.632054 8.226967 7.791531 6.642427 24 C 6.547986 7.637587 8.002278 7.396736 6.291630 25 C 7.853323 8.855820 9.102845 8.433905 7.407378 26 C 8.964055 10.004483 10.345949 9.747394 8.710710 27 C 10.189016 11.167637 11.419622 10.775150 9.795610 28 C 10.430966 11.308452 11.391147 10.650530 9.754423 29 C 9.500120 10.312215 10.280142 9.467313 8.615187 30 C 8.177340 9.045245 9.079720 8.286939 7.365945 31 C 11.789927 12.620281 12.642733 11.881111 11.038006 32 H 4.729229 4.848758 5.041809 5.011851 4.815536 33 H 4.036453 5.143752 6.065117 6.030922 5.070606 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948715 4.855134 4.842915 3.902198 2.688039 37 H 7.290104 8.496598 9.169815 8.804041 7.668146 38 H 8.999330 10.108038 10.586681 10.078833 8.998266 39 H 11.063541 12.066927 12.379503 11.778151 10.786639 40 H 9.919662 10.634338 10.463420 9.584562 8.825386 41 H 7.519224 8.317568 8.238584 7.371695 6.491844 42 H 4.060301 5.003695 5.087464 4.185640 2.943759 43 H 4.395974 5.619329 6.096597 5.470390 4.169479 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515219 2.218117 1.404084 0.000000 25 C 4.792430 3.598290 2.551852 1.467539 0.000000 26 C 6.004183 4.716137 3.012333 2.499827 1.397100 27 C 7.200495 5.971302 4.393825 3.765318 2.413226 28 C 7.394432 6.315386 5.204328 4.250430 2.783114 29 C 6.455589 5.537946 4.960783 3.745437 2.413816 30 C 5.092608 4.157580 3.789335 2.470634 1.398124 31 C 8.773062 7.727935 6.606961 5.678414 4.211123 32 H 6.503653 7.732523 9.807537 9.938760 11.272442 33 H 4.631633 5.287282 6.662891 7.261684 8.710597 34 H 3.879963 4.602656 6.243933 6.587549 7.955463 35 H 6.012226 7.084221 9.178112 8.922896 9.965441 36 H 1.080704 2.083065 4.441433 3.854082 4.912416 37 H 4.818310 3.473108 1.077488 2.232655 2.933939 38 H 6.183202 4.826876 2.704195 2.736411 2.159554 39 H 8.131419 6.855860 5.044655 4.638417 3.393149 40 H 6.937087 6.179305 5.903196 4.610612 3.394477 41 H 4.466048 3.771739 4.062185 2.659465 2.142663 42 H 2.683857 3.863080 6.046915 5.865856 7.061318 43 H 2.811378 3.521801 5.224724 5.426353 6.748065 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785012 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423543 13.663371 13.857823 12.841805 11.519259 33 H 9.571755 10.922384 11.468970 10.768541 9.397753 34 H 8.950829 10.230277 10.611986 9.794538 8.452744 35 H 11.204999 12.235114 12.155541 11.027883 9.879933 36 H 6.234443 7.305036 7.293898 6.206730 4.909730 37 H 2.874396 4.204699 5.250120 5.291923 4.306350 38 H 1.080104 2.124024 3.375485 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387705 3.864593 3.385219 2.139423 1.079656 42 H 8.256127 9.406255 9.520425 8.510170 7.224774 43 H 7.745653 8.999791 9.366555 8.566500 7.241148 31 32 33 34 35 31 C 0.000000 32 H 15.211903 0.000000 33 H 12.888581 4.154639 0.000000 34 H 11.997294 5.009408 3.572260 0.000000 35 H 13.365362 5.625233 7.019791 4.248423 0.000000 36 H 8.610298 6.655274 5.400995 4.512644 5.829790 37 H 6.580150 10.663073 7.284535 6.992184 10.106239 38 H 4.566831 12.441885 9.307511 8.857406 11.472488 39 H 2.665477 14.556795 11.644496 11.036633 13.196218 40 H 2.667042 13.167225 11.389155 10.313666 11.154586 41 H 4.582822 10.756395 8.957249 7.908369 9.025066 42 H 10.843721 4.579112 3.826537 4.525510 6.120842 43 H 10.742690 5.144391 2.779157 4.438953 7.172008 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585176 2.201494 0.000000 39 H 8.301861 4.644658 2.446030 0.000000 40 H 6.531416 6.313602 4.946140 4.292323 0.000000 41 H 4.104421 4.788724 4.288762 4.944385 2.472119 42 H 2.671295 7.015220 8.421369 10.333243 8.852916 43 H 3.371087 6.043249 7.693434 9.814082 9.103027 41 42 43 41 H 0.000000 42 H 6.493601 0.000000 43 H 6.735230 1.779717 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): 0.3356618 0.0584123 0.0556087 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 2821.9893977692 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 = 2821.9542076431 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= 0.000065 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 622. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 3369 2667. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3187. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 3045 2899. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.63D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001233 -0.000000238 -0.000000572 2 9 -0.000001729 0.000002890 0.000000613 3 9 0.000001000 -0.000000051 0.000000363 4 8 -0.000001596 0.000000021 -0.000000584 5 1 -0.000001759 0.000000722 -0.000000349 6 7 -0.000002393 -0.000000412 -0.000001160 7 7 -0.000000857 -0.000000668 -0.000000626 8 7 -0.000001216 -0.000000859 -0.000000869 9 7 0.000000639 -0.000000286 0.000000059 10 7 0.000003650 -0.000000757 0.000001059 11 6 -0.000001603 -0.000000370 -0.000000846 12 6 -0.000002227 -0.000000622 -0.000001029 13 6 -0.000000678 -0.000000974 -0.000000606 14 6 -0.000000722 -0.000000041 -0.000000233 15 6 -0.000000466 0.000000773 0.000000150 16 6 -0.000001250 0.000001514 0.000000138 17 6 -0.000001053 0.000002238 0.000000579 18 6 -0.000000124 0.000002176 0.000000965 19 6 0.000000591 0.000001362 0.000000917 20 6 0.000000385 0.000000857 0.000000446 21 6 0.000000048 -0.000000237 -0.000000152 22 6 -0.000000069 -0.000000188 -0.000000112 23 6 -0.000000630 -0.000000362 -0.000000435 24 6 0.000000273 -0.000000407 0.000000047 25 6 0.000001064 -0.000000447 0.000000191 26 6 0.000000786 -0.000000607 -0.000000016 27 6 0.000001454 -0.000000646 0.000000271 28 6 0.000002406 -0.000000647 0.000000595 29 6 0.000002629 -0.000000467 0.000000823 30 6 0.000001995 -0.000000448 0.000000563 31 6 0.000003036 -0.000000688 0.000000898 32 1 -0.000001530 -0.000000281 -0.000000731 33 1 -0.000002650 -0.000000717 -0.000001320 34 1 -0.000001938 0.000001508 -0.000000050 35 1 -0.000000043 0.000002818 0.000001241 36 1 0.000000759 -0.000000179 0.000000210 37 1 -0.000001021 -0.000000444 -0.000000566 38 1 0.000000067 -0.000000670 -0.000000290 39 1 0.000001239 -0.000000790 0.000000127 40 1 0.000003382 -0.000000440 0.000001107 41 1 0.000002174 -0.000000292 0.000000698 42 1 0.000000085 -0.000001165 -0.000000505 43 1 -0.000000873 -0.000001483 -0.000001009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003650 RMS 0.000001160 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 0.000000026 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 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 69 DE= 3.59D-11 DEPred=-8.64D-12 R=-4.16D+00 Trust test=-4.16D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00088 0.00352 0.00510 0.00611 0.00976 Eigenvalues --- 0.01171 0.01350 0.01510 0.01620 0.01839 Eigenvalues --- 0.01870 0.01877 0.01961 0.02079 0.02118 Eigenvalues --- 0.02122 0.02146 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02233 0.02253 0.02257 0.02269 Eigenvalues --- 0.02318 0.02370 0.02478 0.02499 0.02507 Eigenvalues --- 0.02704 0.02856 0.03760 0.04686 0.05420 Eigenvalues --- 0.05555 0.06430 0.06509 0.07162 0.07375 Eigenvalues --- 0.07965 0.08360 0.09125 0.11943 0.12695 Eigenvalues --- 0.14231 0.15747 0.15886 0.15950 0.15977 Eigenvalues --- 0.16004 0.16007 0.16016 0.16063 0.16091 Eigenvalues --- 0.16145 0.16684 0.19901 0.21585 0.22078 Eigenvalues --- 0.22708 0.23016 0.23059 0.23695 0.23808 Eigenvalues --- 0.23912 0.24315 0.24765 0.24906 0.25019 Eigenvalues --- 0.25153 0.25705 0.25865 0.26012 0.27011 Eigenvalues --- 0.28520 0.29525 0.33058 0.34035 0.34732 Eigenvalues --- 0.34920 0.35397 0.35534 0.35783 0.35850 Eigenvalues --- 0.35877 0.35931 0.35953 0.36150 0.36301 Eigenvalues --- 0.36440 0.36460 0.36813 0.38269 0.40848 Eigenvalues --- 0.41272 0.41396 0.41947 0.42332 0.42968 Eigenvalues --- 0.44021 0.45406 0.45680 0.46247 0.46614 Eigenvalues --- 0.46916 0.47132 0.47573 0.47765 0.50088 Eigenvalues --- 0.50292 0.52025 0.52221 0.52578 0.53561 Eigenvalues --- 0.53917 0.54890 0.55830 0.57217 0.57888 Eigenvalues --- 0.60736 0.67182 1.28884 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-1.16330099D-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= 8.83463898D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004934 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 3.33857 -0.00000 0.00000 0.00000 0.00000 3.33857 R2 3.16845 -0.00000 0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 0.00000 0.00000 0.00000 0.00000 2.54961 R4 2.60348 -0.00000 0.00000 0.00000 0.00000 2.60348 R5 1.82366 -0.00000 0.00000 0.00000 0.00000 1.82366 R6 2.66043 0.00000 0.00000 0.00000 0.00000 2.66043 R7 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R8 2.49036 0.00000 0.00000 0.00000 0.00000 2.49036 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48893 -0.00000 0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 -0.00000 0.00000 -0.00000 -0.00000 2.53972 R12 2.71945 0.00000 0.00000 0.00000 0.00000 2.71945 R13 2.53348 -0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.51833 0.00000 0.00000 -0.00000 -0.00000 2.51833 R15 2.19015 -0.00000 0.00000 -0.00000 -0.00000 2.19015 R16 2.03587 0.00000 0.00000 0.00000 0.00000 2.03587 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92227 -0.00000 0.00000 0.00000 0.00000 2.92227 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05588 0.00000 0.00000 0.00000 0.00000 2.05588 R21 2.93882 0.00000 0.00000 -0.00000 -0.00000 2.93882 R22 2.78266 -0.00000 0.00000 -0.00000 -0.00000 2.78266 R23 2.63450 0.00000 0.00000 -0.00000 -0.00000 2.63450 R24 2.62786 -0.00000 0.00000 -0.00000 -0.00000 2.62786 R25 2.61310 0.00000 0.00000 0.00000 0.00000 2.61310 R26 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R27 2.63003 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R28 2.61775 -0.00000 0.00000 -0.00000 -0.00000 2.61775 R29 2.05252 0.00000 0.00000 0.00000 0.00000 2.05252 R30 2.58171 -0.00000 0.00000 -0.00000 -0.00000 2.58171 R31 2.60113 0.00000 0.00000 -0.00000 -0.00000 2.60113 R32 2.04223 0.00000 0.00000 0.00000 0.00000 2.04223 R33 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R34 2.03616 0.00000 0.00000 0.00000 0.00000 2.03616 R35 2.77325 -0.00000 0.00000 -0.00000 -0.00000 2.77325 R36 2.64014 -0.00000 0.00000 -0.00000 -0.00000 2.64014 R37 2.64207 -0.00000 0.00000 -0.00000 -0.00000 2.64207 R38 2.61230 0.00000 0.00000 0.00000 0.00000 2.61230 R39 2.04110 0.00000 0.00000 0.00000 0.00000 2.04110 R40 2.64058 -0.00000 0.00000 0.00000 0.00000 2.64058 R41 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R42 2.64229 -0.00000 0.00000 0.00000 0.00000 2.64229 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R45 2.04086 -0.00000 0.00000 -0.00000 -0.00000 2.04086 R46 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 A1 1.55281 0.00000 0.00000 -0.00000 -0.00000 1.55281 A2 1.90712 -0.00000 0.00000 -0.00000 -0.00000 1.90712 A3 1.78887 0.00000 0.00000 0.00000 0.00000 1.78887 A4 1.78510 0.00000 0.00000 0.00000 0.00000 1.78510 A5 1.91589 0.00000 0.00000 0.00000 0.00000 1.91589 A6 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A7 2.25339 -0.00000 0.00000 0.00000 0.00000 2.25339 A8 1.95723 -0.00000 0.00000 -0.00000 -0.00000 1.95723 A9 2.01034 -0.00000 0.00000 -0.00000 -0.00000 2.01034 A10 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 0.00000 0.00000 0.00000 0.00000 2.12192 A12 1.92446 -0.00000 0.00000 -0.00000 -0.00000 1.92446 A13 2.21970 0.00000 0.00000 0.00000 0.00000 2.21970 A14 2.13902 -0.00000 0.00000 -0.00000 -0.00000 2.13902 A15 1.92989 -0.00000 0.00000 0.00000 0.00000 1.92989 A16 1.87877 0.00000 0.00000 -0.00000 -0.00000 1.87877 A17 1.91740 -0.00000 0.00000 0.00000 0.00000 1.91740 A18 1.92798 0.00000 0.00000 -0.00000 -0.00000 1.92798 A19 1.88826 0.00000 0.00000 0.00000 0.00000 1.88826 A20 1.92181 -0.00000 0.00000 -0.00000 -0.00000 1.92181 A21 1.83126 -0.00000 0.00000 -0.00000 -0.00000 1.83125 A22 1.95281 0.00000 0.00000 0.00000 0.00000 1.95281 A23 1.95658 -0.00000 0.00000 -0.00000 -0.00000 1.95658 A24 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A25 1.94803 -0.00000 0.00000 -0.00000 -0.00000 1.94803 A26 1.85764 0.00000 0.00000 0.00000 0.00000 1.85764 A27 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A28 2.12566 -0.00000 0.00000 -0.00000 -0.00000 2.12566 A29 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 A30 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 A31 2.13967 -0.00000 0.00000 -0.00000 -0.00000 2.13967 A32 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A33 2.06157 0.00000 0.00000 0.00000 0.00000 2.06157 A34 2.08879 0.00000 0.00000 0.00000 0.00000 2.08879 A35 2.13195 -0.00000 0.00000 -0.00000 -0.00000 2.13195 A36 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A37 2.05453 -0.00000 0.00000 0.00000 0.00000 2.05453 A38 2.14004 0.00000 0.00000 0.00000 0.00000 2.14004 A39 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 A40 2.03362 -0.00000 0.00000 0.00000 0.00000 2.03362 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.16342 -0.00000 0.00000 -0.00000 -0.00000 2.16342 A43 2.22609 -0.00000 0.00000 -0.00000 -0.00000 2.22609 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01429 0.00000 0.00000 -0.00000 -0.00000 2.01429 A46 1.96825 -0.00000 0.00000 0.00000 0.00000 1.96825 A47 2.19335 -0.00000 0.00000 -0.00000 -0.00000 2.19335 A48 2.12024 0.00000 0.00000 -0.00000 -0.00000 2.12024 A49 1.95338 0.00000 0.00000 -0.00000 -0.00000 1.95338 A50 2.10017 0.00000 0.00000 0.00000 0.00000 2.10018 A51 2.22961 -0.00000 0.00000 -0.00000 -0.00000 2.22961 A52 1.99306 -0.00000 0.00000 0.00000 0.00000 1.99307 A53 2.10157 0.00000 0.00000 0.00000 0.00000 2.10157 A54 2.18851 -0.00000 0.00000 -0.00000 -0.00000 2.18851 A55 2.12087 -0.00000 0.00000 -0.00000 -0.00000 2.12087 A56 2.07865 0.00000 0.00000 0.00000 0.00000 2.07865 A57 2.08366 0.00000 0.00000 0.00000 0.00000 2.08366 A58 2.10324 -0.00000 0.00000 -0.00000 -0.00000 2.10324 A59 2.10828 -0.00000 0.00000 -0.00000 -0.00000 2.10828 A60 2.07165 0.00000 0.00000 0.00000 0.00000 2.07166 A61 2.08848 -0.00000 0.00000 -0.00000 -0.00000 2.08848 A62 2.09983 0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09488 0.00000 0.00000 -0.00000 -0.00000 2.09488 A64 2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A65 2.09150 -0.00000 0.00000 -0.00000 -0.00000 2.09150 A66 2.09262 0.00000 0.00000 -0.00000 -0.00000 2.09262 A67 2.08761 -0.00000 0.00000 -0.00000 -0.00000 2.08761 A68 2.09416 0.00000 0.00000 0.00000 0.00000 2.09416 A69 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A70 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A71 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A72 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A73 3.14200 0.00000 0.00000 0.00000 0.00000 3.14200 A74 3.14125 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00594 -0.00000 0.00000 -0.00000 -0.00000 -0.00594 D2 3.08046 -0.00000 0.00000 -0.00000 -0.00000 3.08046 D3 0.00231 0.00000 0.00000 -0.00000 -0.00000 0.00231 D4 3.13793 0.00000 0.00000 -0.00001 -0.00001 3.13792 D5 -2.84931 -0.00000 0.00000 -0.00000 -0.00000 -2.84931 D6 -0.76888 -0.00000 0.00000 -0.00000 -0.00000 -0.76889 D7 1.31659 0.00000 0.00000 0.00000 0.00000 1.31659 D8 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D9 3.13666 0.00000 0.00000 0.00000 0.00000 3.13666 D10 -0.01124 -0.00000 0.00000 -0.00000 -0.00000 -0.01124 D11 3.13337 -0.00000 0.00000 -0.00000 -0.00000 3.13337 D12 -0.01275 -0.00000 0.00000 -0.00000 -0.00000 -0.01275 D13 -3.04142 -0.00000 0.00000 -0.00000 -0.00000 -3.04142 D14 0.00595 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12773 0.00000 0.00000 0.00000 0.00000 -3.12773 D16 0.01588 0.00000 0.00000 0.00000 0.00000 0.01589 D17 -3.12856 0.00000 0.00000 0.00000 0.00000 -3.12856 D18 3.03232 0.00000 0.00000 0.00000 0.00000 3.03233 D19 -0.11212 0.00000 0.00000 0.00000 0.00000 -0.11212 D20 1.76021 0.00000 0.00000 0.00000 0.00000 1.76021 D21 -0.34729 0.00000 0.00000 0.00000 0.00000 -0.34728 D22 -2.43999 0.00000 0.00000 0.00000 0.00000 -2.43999 D23 -1.24429 0.00000 0.00000 0.00000 0.00000 -1.24429 D24 2.93140 0.00000 0.00000 0.00000 0.00000 2.93140 D25 0.83869 0.00000 0.00000 0.00000 0.00000 0.83870 D26 0.00803 0.00000 0.00000 0.00000 0.00000 0.00804 D27 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1.01621 D45 0.10710 0.00000 0.00000 0.00001 0.00001 0.10711 D46 -3.02571 -0.00000 0.00000 0.00000 0.00000 -3.02570 D47 -1.94156 0.00000 0.00000 0.00001 0.00001 -1.94156 D48 1.20882 0.00000 0.00000 0.00000 0.00000 1.20882 D49 2.24751 0.00000 0.00000 0.00001 0.00001 2.24751 D50 -0.88530 0.00000 0.00000 0.00000 0.00000 -0.88530 D51 -3.08673 0.00000 0.00000 0.00000 0.00000 -3.08673 D52 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D53 -0.02846 -0.00000 0.00000 -0.00000 -0.00000 -0.02846 D54 3.05321 0.00000 0.00000 0.00000 0.00000 3.05321 D55 0.03888 -0.00000 0.00000 -0.00000 -0.00000 0.03888 D56 3.13427 0.00000 0.00000 -0.00000 -0.00000 3.13427 D57 -3.01772 -0.00000 0.00000 -0.00000 -0.00000 -3.01772 D58 0.07767 0.00000 0.00000 -0.00000 -0.00000 0.07767 D59 3.13592 -0.00000 0.00000 -0.00000 -0.00000 3.13592 D60 -0.05089 -0.00000 0.00000 0.00000 0.00000 -0.05089 D61 0.05206 -0.00000 0.00000 -0.00000 -0.00000 0.05206 D62 -3.13475 -0.00000 0.00000 0.00000 0.00000 -3.13475 D63 -3.10158 0.00000 0.00000 0.00000 0.00000 -3.10158 D64 0.08206 0.00000 0.00000 -0.00000 -0.00000 0.08206 D65 0.08592 0.00000 0.00000 -0.00000 -0.00000 0.08591 D66 -3.01363 0.00000 0.00000 -0.00000 -0.00000 -3.01363 D67 -0.03782 -0.00000 0.00000 0.00000 0.00000 -0.03782 D68 3.05958 0.00000 0.00000 0.00000 0.00000 3.05958 D69 3.05048 0.00000 0.00000 0.00000 0.00000 3.05048 D70 -0.04363 -0.00000 0.00000 0.00000 0.00000 -0.04363 D71 0.08518 0.00000 0.00000 -0.00000 -0.00000 0.08517 D72 -3.11609 -0.00000 0.00000 -0.00001 -0.00001 -3.11610 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01683 0.00000 0.00000 -0.00000 -0.00000 0.01683 D75 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00174 D76 3.13365 0.00000 0.00000 -0.00000 -0.00000 3.13365 D77 -3.13333 -0.00000 0.00000 0.00001 0.00001 -3.13332 D78 -0.00142 0.00000 0.00000 0.00001 0.00001 -0.00141 D79 -3.08877 0.00000 0.00000 0.00008 0.00008 -3.08869 D80 0.05388 0.00000 0.00000 0.00007 0.00007 0.05395 D81 0.06306 0.00000 0.00000 0.00008 0.00008 0.06314 D82 -3.07748 0.00000 0.00000 0.00008 0.00008 -3.07740 D83 -3.13849 -0.00000 0.00000 -0.00000 -0.00000 -3.13849 D84 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D85 0.00205 -0.00000 0.00000 0.00000 0.00000 0.00205 D86 -3.13504 0.00000 0.00000 0.00001 0.00001 -3.13503 D87 3.13865 -0.00000 0.00000 0.00000 0.00000 3.13865 D88 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D89 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D90 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D91 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13655 -0.00000 0.00000 -0.00001 -0.00001 3.13654 D94 -0.00379 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D97 3.13939 -0.00000 0.00000 -0.00000 -0.00000 3.13939 D98 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D106 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000305 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-1.216976D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232971 5.345030 7.761929 2 9 0 -0.190498 7.364975 1.404105 3 9 0 2.984928 10.101591 4.850511 4 8 0 2.750439 5.900376 5.089306 5 1 0 1.807499 5.708609 5.015872 6 7 0 4.881588 6.221696 1.538586 7 7 0 4.823732 8.230818 2.567282 8 7 0 4.701904 7.230216 3.467409 9 7 0 1.897483 7.717779 8.766771 10 7 0 -0.126108 9.166915 15.928877 11 6 0 4.932434 7.573708 1.431017 12 6 0 4.726892 6.044470 2.835260 13 6 0 4.432862 7.515258 4.852072 14 6 0 2.936204 7.293471 5.171723 15 6 0 2.054724 8.057736 4.143420 16 6 0 1.276310 7.346443 3.231450 17 6 0 0.556289 8.057459 2.289037 18 6 0 0.540343 9.448902 2.264286 19 6 0 1.343776 10.158573 3.141660 20 6 0 2.091779 9.443505 4.033640 21 6 0 2.580960 7.822247 6.499323 22 6 0 2.227440 7.106036 7.620354 23 6 0 1.797216 5.503447 9.373217 24 6 0 1.660093 6.849270 9.749258 25 6 0 1.279787 7.324117 11.084757 26 6 0 1.086501 6.437883 12.147358 27 6 0 0.724835 6.907750 13.396104 28 6 0 0.552454 8.280024 13.595324 29 6 0 0.745377 9.175288 12.538744 30 6 0 1.106476 8.695440 11.294959 31 6 0 0.178055 8.769360 14.883574 32 1 0 5.059824 8.087021 0.492437 33 1 0 4.632972 5.108141 3.356892 34 1 0 1.257843 6.267798 3.199749 35 1 0 -0.142525 9.934043 1.572878 36 1 0 2.587616 8.896363 6.618275 37 1 0 1.651068 4.629207 9.985855 38 1 0 1.220150 5.374664 12.011982 39 1 0 0.576829 6.220016 14.215295 40 1 0 0.611267 10.235026 12.697878 41 1 0 1.257262 9.376953 10.471272 42 1 0 4.710497 8.546184 5.035057 43 1 0 5.017457 6.852197 5.486250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097556 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214524 0.000000 5 H 2.802507 4.447516 4.551040 0.965040 0.000000 6 N 6.820096 5.201079 5.442403 4.153632 4.669561 7 N 6.482605 5.219690 3.477661 4.011248 4.631931 8 N 5.300232 5.311401 3.620189 2.864829 3.618094 9 N 2.598499 7.661135 4.711920 4.189777 4.256067 10 N 9.320467 14.636262 11.544798 11.680800 11.610013 11 C 7.234262 5.127253 4.677168 4.576486 5.108326 12 C 5.566051 5.288919 4.853442 3.001308 3.659334 13 C 4.244605 5.769447 2.964057 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407841 1.951935 15 C 4.525942 3.608988 2.354272 2.456200 2.518072 16 C 5.044412 2.343300 3.623751 2.777733 2.479682 17 C 6.334120 1.349196 4.078959 4.160386 3.810282 18 C 7.066175 2.369977 3.618088 5.045523 4.813179 19 C 6.731103 3.630053 2.369978 4.889199 4.850761 20 C 5.542344 4.055062 1.377705 3.755267 3.872343 21 C 2.802119 5.818189 2.842038 2.389656 2.695613 22 C 1.766697 6.674970 4.149598 2.851902 2.985378 23 C 1.676672 8.421582 6.558084 4.406595 4.362185 24 C 2.557422 8.563423 6.027479 4.878976 4.871117 25 C 3.983281 9.791753 7.034749 6.335241 6.302357 26 C 4.662693 10.858531 8.382765 7.271430 7.204843 27 C 6.038253 12.035569 9.398713 8.609341 8.534541 28 C 6.742910 12.248066 9.257797 9.101989 9.044021 29 C 6.300934 11.319597 8.061176 8.380897 8.351022 30 C 4.997654 10.063860 6.858335 7.001795 6.988529 31 C 8.164958 13.557441 10.503129 10.525013 10.459198 32 H 8.267716 5.377580 5.230343 5.589802 6.057716 33 H 5.021999 5.672084 5.466396 2.678213 3.331077 34 H 4.755613 2.554570 4.517278 2.435830 1.978159 35 H 8.062653 2.575053 4.533422 6.083172 5.788877 36 H 3.747757 6.103330 2.176102 3.367520 3.652130 37 H 2.407667 9.193597 7.622200 5.176937 5.088252 38 H 4.369169 10.884775 8.760420 7.109262 7.028660 39 H 6.719698 12.885120 10.419441 9.386715 9.295454 40 H 7.134815 11.680297 8.199588 9.014189 8.996257 41 H 4.954690 9.399871 5.924769 6.578884 6.597037 42 H 4.880712 6.212795 2.330436 3.293185 4.059507 43 H 3.899183 6.636990 3.885087 2.490561 3.439895 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961772 6.874577 6.015458 0.000000 10 N 15.518757 14.279686 13.503655 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781470 14.308881 13 C 3.585227 2.425917 1.439071 4.668407 12.091641 14 C 4.258276 3.350298 2.454871 3.766078 11.340366 15 C 4.259972 3.190858 2.854705 4.638498 12.036748 16 C 4.138705 3.715837 3.435678 5.582430 12.903703 17 C 4.758300 4.280017 4.388510 6.623837 13.701890 18 C 5.457830 4.463514 4.867100 6.864468 13.683740 19 C 5.530367 4.019483 4.467484 6.156780 12.909565 20 C 4.938460 3.329322 3.468720 5.041668 12.103396 21 C 5.697680 4.545096 3.747187 2.370522 9.902164 22 C 6.694361 5.791321 4.835840 1.340661 8.877949 23 C 8.450484 7.932156 6.804228 2.298064 7.752216 24 C 8.842342 7.968567 6.989948 1.332645 6.837374 25 C 10.262440 9.269791 8.351269 2.430962 5.370098 26 C 11.269226 10.438360 9.436125 3.704618 4.818498 27 C 12.583720 11.653963 10.700470 4.843756 3.498982 28 C 12.974709 11.826409 10.995213 5.043823 2.586985 29 C 12.117567 10.814576 10.085957 4.204695 3.500366 30 C 10.749777 9.497696 8.737536 2.823695 4.818168 31 C 14.377152 13.174345 12.375904 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865740 16.320041 33 H 2.146638 3.226606 2.126069 6.599993 14.041984 34 H 3.986617 4.119347 3.586007 5.788205 13.128248 35 H 6.246952 5.343550 5.862459 7.799074 14.376490 36 H 6.182183 4.674795 4.144179 2.545855 9.701794 37 H 9.183063 8.835871 7.652646 3.329589 7.685614 38 H 11.127247 10.504560 9.411452 4.059602 5.615661 39 H 13.387677 12.560084 11.556548 5.802916 3.480617 40 H 12.604454 11.153057 10.533934 4.841951 3.481944 41 H 10.143188 8.746793 8.094946 2.463344 5.634118 42 H 4.202122 2.490420 2.046795 4.746050 11.935383 43 H 4.000006 3.233960 2.078026 4.609261 11.868557 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249277 3.197754 1.546400 0.000000 15 C 3.984046 3.592354 2.540080 1.555157 0.000000 16 C 4.081721 3.709261 3.552286 2.553961 1.394116 17 C 4.485628 4.663091 4.678777 3.815436 2.384124 18 C 4.847798 5.426174 5.058391 4.340417 2.785649 19 C 4.741971 5.335279 4.410791 3.855618 2.433616 20 C 4.282418 4.464681 3.141439 2.575060 1.390604 21 C 5.592756 4.603354 2.497442 1.472522 2.425418 22 C 6.770790 5.501936 3.562966 2.556026 3.608965 23 C 8.786018 7.184747 5.606671 4.706807 5.825932 24 C 8.968063 7.606334 5.666940 4.772797 5.748177 25 C 10.324670 9.031845 6.987472 6.140734 7.022882 26 C 11.442083 10.006117 8.098151 7.267249 8.223405 27 C 12.700815 11.326656 9.333756 8.525220 9.418239 28 C 12.948107 11.755961 9.596191 8.809802 9.573125 29 C 11.978234 10.945870 8.685514 7.912897 8.569992 30 C 10.639248 9.576094 7.346323 6.542740 7.242261 31 C 14.317995 13.163540 10.968462 10.203218 10.926078 32 H 1.077335 3.125969 4.441443 5.199539 4.728759 33 H 3.142880 1.075933 2.840743 3.308822 3.995760 34 H 4.282106 3.495286 3.790392 2.785243 2.174722 35 H 5.598796 6.358743 6.126811 5.422442 3.867315 36 H 5.844248 5.198172 2.903765 2.187073 2.666866 37 H 9.624069 7.911679 6.513324 5.650287 6.786147 38 H 11.426884 9.846731 8.134370 7.308612 8.355217 39 H 13.573560 12.114414 10.208652 9.407717 10.344276 40 H 12.357073 11.479127 9.141028 8.408393 8.944434 41 H 9.923950 9.025101 6.717570 5.936746 6.512909 42 H 3.739528 3.331359 1.083224 2.176254 2.843717 43 H 4.119797 2.786503 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550703 4.677726 4.974501 4.273517 2.991216 22 C 4.497213 5.667530 6.084635 5.491589 4.283303 23 C 6.433451 7.632070 8.226983 7.791541 6.642433 24 C 6.547999 7.637604 8.002295 7.396749 6.291637 25 C 7.853340 8.855841 9.102867 8.433921 7.407388 26 C 8.964091 10.004531 10.345996 9.747426 8.710727 27 C 10.189052 11.167684 11.419670 10.775183 9.795628 28 C 10.430985 11.308478 11.391174 10.650551 9.754436 29 C 9.500120 10.312215 10.280145 9.467319 8.615192 30 C 8.177336 9.045240 9.079718 8.286939 7.365948 31 C 11.789947 12.620310 12.642763 11.881135 11.038020 32 H 4.729231 4.848760 5.041813 5.011858 4.815543 33 H 4.036448 5.143748 6.065114 6.030920 5.070605 34 H 1.079269 2.127079 3.392539 3.892157 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948717 4.855137 4.842918 3.902200 2.688040 37 H 7.290117 8.496615 9.169831 8.804052 7.668152 38 H 8.999379 10.108104 10.586744 10.078874 8.998287 39 H 11.063587 12.066990 12.379566 11.778193 10.786661 40 H 9.919650 10.634322 10.463406 9.584557 8.825387 41 H 7.519199 8.317536 8.238554 7.371678 6.491838 42 H 4.060298 5.003691 5.087461 4.185637 2.943757 43 H 4.395974 5.619328 6.096596 5.470389 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792431 3.598290 2.551850 1.467538 0.000000 26 C 6.004179 4.716135 3.012332 2.499826 1.397100 27 C 7.200493 5.971300 4.393824 3.765317 2.413226 28 C 7.394433 6.315386 5.204325 4.250429 2.783114 29 C 6.455594 5.537948 4.960780 3.745437 2.413816 30 C 5.092613 4.157583 3.789332 2.470633 1.398124 31 C 8.773063 7.727935 6.606958 5.678413 4.211122 32 H 6.503657 7.732524 9.807534 9.938759 11.272442 33 H 4.631630 5.287275 6.662878 7.261672 8.710585 34 H 3.879965 4.602663 6.243946 6.587562 7.955478 35 H 6.012230 7.084231 9.178130 8.922917 9.965467 36 H 1.080704 2.083065 4.441432 3.854081 4.912416 37 H 4.818310 3.473109 1.077488 2.232653 2.933935 38 H 6.183194 4.826871 2.704195 2.736409 2.159553 39 H 8.131415 6.855858 5.044654 4.638416 3.393148 40 H 6.937095 6.179308 5.903193 4.610612 3.394477 41 H 4.466058 3.771743 4.062182 2.659465 2.142663 42 H 2.683857 3.863076 6.046908 5.865848 7.061309 43 H 2.811375 3.521793 5.224710 5.426337 6.748049 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423531 13.663361 13.857824 12.841818 11.519272 33 H 9.571727 10.922358 11.468957 10.768541 9.397755 34 H 8.950865 10.230312 10.612003 9.794536 8.452738 35 H 11.205055 12.235172 12.155575 11.027887 9.879930 36 H 6.234439 7.305033 7.293900 6.206738 4.909738 37 H 2.874394 4.204696 5.250113 5.291916 4.306343 38 H 1.080104 2.124025 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256095 9.406225 9.520417 8.510186 7.224792 43 H 7.745607 8.999749 9.366538 8.566509 7.241162 31 32 33 34 35 31 C 0.000000 32 H 15.211905 0.000000 33 H 12.888568 4.154640 0.000000 34 H 11.997312 5.009408 3.572253 0.000000 35 H 13.365399 5.625236 7.019788 4.248423 0.000000 36 H 8.610301 6.655279 5.400993 4.512646 5.829793 37 H 6.580143 10.663071 7.284523 6.992198 10.106258 38 H 4.566832 12.441861 9.307469 8.857458 11.472564 39 H 2.665477 14.556778 11.644461 11.036680 13.196294 40 H 2.667042 13.167247 11.389165 10.313652 11.154570 41 H 4.582822 10.756419 8.957264 7.908343 9.025030 42 H 10.843713 4.579111 3.826538 4.525507 6.120838 43 H 10.742672 5.144391 2.779159 4.438953 7.172006 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585166 2.201497 0.000000 39 H 8.301856 4.644656 2.446031 0.000000 40 H 6.531428 6.313594 4.946141 4.292323 0.000000 41 H 4.104436 4.788716 4.288762 4.944385 2.472119 42 H 2.671297 7.015213 8.421315 10.333201 8.852948 43 H 3.371086 6.043236 7.693363 9.814023 9.103055 41 42 43 41 H 0.000000 42 H 6.493646 0.000000 43 H 6.735273 1.779717 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): 0.3356624 0.0584122 0.0556086 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 2821.9890438065 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 = 2821.9538536830 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= -0.000074 0.000041 -0.000023 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3435 1156. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 1689 218. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.84D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001212 -0.000000257 -0.000000558 2 9 -0.000001744 0.000002881 0.000000617 3 9 0.000001050 -0.000000011 0.000000412 4 8 -0.000001622 0.000000078 -0.000000606 5 1 -0.000001774 0.000000688 -0.000000355 6 7 -0.000002474 -0.000000411 -0.000001159 7 7 -0.000000812 -0.000000632 -0.000000598 8 7 -0.000001280 -0.000000779 -0.000000862 9 7 0.000000618 -0.000000296 0.000000104 10 7 0.000003635 -0.000000762 0.000001037 11 6 -0.000001597 -0.000000455 -0.000000789 12 6 -0.000002116 -0.000000635 -0.000001105 13 6 -0.000000667 -0.000000954 -0.000000672 14 6 -0.000000692 -0.000000033 -0.000000316 15 6 -0.000000465 0.000000678 0.000000202 16 6 -0.000001199 0.000001492 0.000000210 17 6 -0.000001040 0.000002185 0.000000580 18 6 -0.000000166 0.000002166 0.000000915 19 6 0.000000548 0.000001600 0.000000846 20 6 0.000000366 0.000000699 0.000000496 21 6 0.000000032 -0.000000137 -0.000000083 22 6 -0.000000133 -0.000000245 -0.000000098 23 6 -0.000000591 -0.000000387 -0.000000460 24 6 0.000000372 -0.000000363 -0.000000028 25 6 0.000001019 -0.000000450 0.000000169 26 6 0.000000766 -0.000000607 0.000000030 27 6 0.000001418 -0.000000691 0.000000245 28 6 0.000002391 -0.000000628 0.000000632 29 6 0.000002682 -0.000000475 0.000000801 30 6 0.000001994 -0.000000414 0.000000572 31 6 0.000003069 -0.000000692 0.000000905 32 1 -0.000001544 -0.000000281 -0.000000713 33 1 -0.000002636 -0.000000718 -0.000001332 34 1 -0.000001935 0.000001503 -0.000000066 35 1 -0.000000036 0.000002820 0.000001255 36 1 0.000000753 -0.000000204 0.000000205 37 1 -0.000001025 -0.000000431 -0.000000608 38 1 0.000000024 -0.000000648 -0.000000265 39 1 0.000001224 -0.000000791 0.000000118 40 1 0.000003396 -0.000000426 0.000001111 41 1 0.000002202 -0.000000297 0.000000717 42 1 0.000000083 -0.000001182 -0.000000500 43 1 -0.000000882 -0.000001496 -0.000001008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003635 RMS 0.000001161 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 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 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 70 DE= -2.86D-11 DEPred=-1.22D-11 R= 2.35D+00 Trust test= 2.35D+00 RLast= 1.56D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00087 0.00330 0.00506 0.00613 0.00986 Eigenvalues --- 0.01170 0.01349 0.01516 0.01619 0.01839 Eigenvalues --- 0.01869 0.01883 0.01952 0.02082 0.02118 Eigenvalues --- 0.02122 0.02151 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02234 0.02253 0.02257 0.02271 Eigenvalues --- 0.02322 0.02369 0.02479 0.02501 0.02508 Eigenvalues --- 0.02706 0.02856 0.03767 0.04691 0.05424 Eigenvalues --- 0.05555 0.06423 0.06517 0.07164 0.07412 Eigenvalues --- 0.07968 0.08363 0.09130 0.11997 0.12713 Eigenvalues --- 0.14343 0.15750 0.15894 0.15951 0.15979 Eigenvalues --- 0.16004 0.16008 0.16016 0.16066 0.16095 Eigenvalues --- 0.16145 0.16694 0.19874 0.21623 0.22085 Eigenvalues --- 0.22714 0.23015 0.23067 0.23693 0.23810 Eigenvalues --- 0.23928 0.24333 0.24768 0.24913 0.25019 Eigenvalues --- 0.25156 0.25711 0.25867 0.26023 0.27014 Eigenvalues --- 0.28525 0.29541 0.33064 0.34081 0.34742 Eigenvalues --- 0.34919 0.35394 0.35535 0.35783 0.35850 Eigenvalues --- 0.35877 0.35931 0.35953 0.36153 0.36303 Eigenvalues --- 0.36441 0.36465 0.36812 0.38264 0.40861 Eigenvalues --- 0.41272 0.41403 0.42041 0.42388 0.42969 Eigenvalues --- 0.44038 0.45407 0.45709 0.46250 0.46598 Eigenvalues --- 0.46912 0.47132 0.47569 0.47760 0.50087 Eigenvalues --- 0.50310 0.52135 0.52229 0.52584 0.53567 Eigenvalues --- 0.53898 0.54909 0.55860 0.57241 0.57888 Eigenvalues --- 0.60740 0.67208 1.28885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-1.24899944D-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: 0.47052 0.52948 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002576 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 3.33857 -0.00000 -0.00000 -0.00000 -0.00000 3.33857 R2 3.16845 -0.00000 0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 0.00000 -0.00000 0.00000 0.00000 2.54961 R4 2.60348 0.00000 -0.00000 -0.00000 -0.00000 2.60348 R5 1.82366 0.00000 -0.00000 0.00000 0.00000 1.82366 R6 2.66043 0.00000 -0.00000 0.00000 -0.00000 2.66043 R7 2.56481 -0.00000 -0.00000 -0.00000 -0.00000 2.56481 R8 2.49036 0.00000 -0.00000 0.00000 0.00000 2.49036 R9 2.55377 -0.00000 -0.00000 -0.00000 -0.00000 2.55377 R10 2.48893 0.00000 0.00000 0.00000 0.00000 2.48893 R11 2.53972 -0.00000 0.00000 -0.00000 -0.00000 2.53972 R12 2.71945 0.00000 -0.00000 0.00000 0.00000 2.71945 R13 2.53348 -0.00000 -0.00000 -0.00000 -0.00000 2.53348 R14 2.51833 -0.00000 0.00000 0.00000 0.00000 2.51833 R15 2.19015 -0.00000 0.00000 -0.00000 -0.00000 2.19015 R16 2.03587 -0.00000 -0.00000 0.00000 -0.00000 2.03587 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92227 0.00000 -0.00000 -0.00000 -0.00000 2.92227 R19 2.04700 0.00000 -0.00000 0.00000 -0.00000 2.04700 R20 2.05588 0.00000 -0.00000 0.00000 -0.00000 2.05588 R21 2.93882 -0.00000 0.00000 -0.00000 -0.00000 2.93882 R22 2.78266 -0.00000 0.00000 -0.00000 -0.00000 2.78266 R23 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R24 2.62786 0.00000 0.00000 0.00000 0.00000 2.62786 R25 2.61310 0.00000 -0.00000 0.00000 -0.00000 2.61310 R26 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R27 2.63003 0.00000 0.00000 -0.00000 0.00000 2.63003 R28 2.61775 0.00000 0.00000 0.00000 0.00000 2.61775 R29 2.05252 0.00000 -0.00000 0.00000 0.00000 2.05252 R30 2.58171 0.00000 0.00000 -0.00000 0.00000 2.58171 R31 2.60113 0.00000 0.00000 0.00000 0.00000 2.60113 R32 2.04223 -0.00000 -0.00000 0.00000 0.00000 2.04223 R33 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R34 2.03616 -0.00000 -0.00000 0.00000 -0.00000 2.03616 R35 2.77325 0.00000 0.00000 -0.00000 0.00000 2.77325 R36 2.64014 0.00000 0.00000 -0.00000 0.00000 2.64014 R37 2.64207 -0.00000 0.00000 -0.00000 0.00000 2.64207 R38 2.61230 0.00000 -0.00000 0.00000 -0.00000 2.61230 R39 2.04110 -0.00000 -0.00000 0.00000 -0.00000 2.04110 R40 2.64058 0.00000 -0.00000 -0.00000 -0.00000 2.64058 R41 2.04052 0.00000 -0.00000 0.00000 0.00000 2.04052 R42 2.64229 0.00000 -0.00000 0.00000 -0.00000 2.64229 R43 2.69855 0.00000 -0.00000 0.00000 0.00000 2.69855 R44 2.61004 0.00000 -0.00000 0.00000 -0.00000 2.61004 R45 2.04086 0.00000 0.00000 0.00000 0.00000 2.04086 R46 2.04025 -0.00000 -0.00000 0.00000 -0.00000 2.04025 A1 1.55281 -0.00000 0.00000 0.00000 0.00000 1.55281 A2 1.90712 0.00000 0.00000 -0.00000 0.00000 1.90712 A3 1.78887 -0.00000 -0.00000 0.00000 -0.00000 1.78887 A4 1.78510 -0.00000 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0.00000 0.07767 D59 3.13592 0.00000 0.00000 -0.00000 -0.00000 3.13592 D60 -0.05089 -0.00000 -0.00000 -0.00000 -0.00000 -0.05089 D61 0.05206 -0.00000 0.00000 -0.00000 -0.00000 0.05206 D62 -3.13475 -0.00000 -0.00000 -0.00000 -0.00000 -3.13475 D63 -3.10158 0.00000 -0.00000 0.00000 0.00000 -3.10158 D64 0.08206 0.00000 0.00000 0.00000 0.00000 0.08206 D65 0.08591 0.00000 0.00000 0.00000 0.00000 0.08592 D66 -3.01363 0.00000 0.00000 0.00000 0.00000 -3.01363 D67 -0.03782 -0.00000 -0.00000 -0.00000 -0.00000 -0.03782 D68 3.05958 -0.00000 -0.00000 -0.00000 -0.00000 3.05958 D69 3.05048 0.00000 -0.00000 0.00000 -0.00000 3.05048 D70 -0.04363 -0.00000 -0.00000 -0.00000 -0.00000 -0.04363 D71 0.08517 -0.00000 0.00000 -0.00000 0.00000 0.08518 D72 -3.11610 0.00000 0.00000 -0.00000 0.00000 -3.11610 D73 -3.06508 -0.00000 0.00000 -0.00000 0.00000 -3.06508 D74 0.01683 -0.00000 0.00000 -0.00000 0.00000 0.01683 D75 0.00174 0.00000 -0.00000 -0.00000 -0.00000 0.00174 D76 3.13365 -0.00000 0.00000 0.00000 0.00000 3.13365 D77 -3.13332 0.00000 -0.00000 -0.00000 -0.00000 -3.13333 D78 -0.00141 -0.00000 -0.00000 0.00000 -0.00000 -0.00141 D79 -3.08869 -0.00000 -0.00004 -0.00000 -0.00004 -3.08873 D80 0.05395 -0.00000 -0.00004 -0.00000 -0.00004 0.05392 D81 0.06314 -0.00000 -0.00004 -0.00000 -0.00004 0.06310 D82 -3.07740 -0.00000 -0.00004 -0.00000 -0.00004 -3.07744 D83 -3.13849 0.00000 0.00000 -0.00000 0.00000 -3.13849 D84 0.00762 -0.00000 -0.00000 -0.00000 -0.00000 0.00762 D85 0.00205 0.00000 -0.00000 -0.00000 -0.00000 0.00205 D86 -3.13503 -0.00000 -0.00000 -0.00000 -0.00000 -3.13503 D87 3.13865 0.00000 -0.00000 0.00000 -0.00000 3.13865 D88 -0.00152 -0.00000 -0.00000 0.00000 -0.00000 -0.00152 D89 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D90 3.14110 -0.00000 0.00000 0.00000 0.00000 3.14110 D91 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D92 -3.14097 -0.00000 -0.00000 0.00000 -0.00000 -3.14097 D93 3.13654 0.00000 0.00000 0.00000 0.00000 3.13655 D94 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00380 D95 -0.00096 0.00000 0.00000 -0.00000 0.00000 -0.00096 D96 3.14090 0.00000 -0.00000 -0.00000 -0.00000 3.14090 D97 3.13939 0.00000 0.00000 0.00000 0.00000 3.13939 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00193 D99 0.00110 0.00000 0.00000 -0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 -0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 -0.00000 0.00000 -3.14077 D102 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00012 D103 0.00035 -0.00000 -0.00000 0.00000 -0.00000 0.00035 D104 3.14051 0.00000 -0.00000 0.00000 -0.00000 3.14051 D105 -3.14053 -0.00000 -0.00000 0.00000 -0.00000 -3.14053 D106 -0.00037 0.00000 -0.00000 -0.00000 -0.00000 -0.00037 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=-1.120182D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232988 5.345030 7.761932 2 9 0 -0.190507 7.364957 1.404118 3 9 0 2.984920 10.101591 4.850508 4 8 0 2.750453 5.900376 5.089308 5 1 0 1.807514 5.708604 5.015877 6 7 0 4.881589 6.221706 1.538580 7 7 0 4.823725 8.230828 2.567277 8 7 0 4.701906 7.230225 3.467404 9 7 0 1.897488 7.717778 8.766771 10 7 0 -0.126121 9.166919 15.928871 11 6 0 4.932426 7.573719 1.431011 12 6 0 4.726899 6.044479 2.835256 13 6 0 4.432866 7.515266 4.852069 14 6 0 2.936210 7.293472 5.171724 15 6 0 2.054724 8.057731 4.143423 16 6 0 1.276309 7.346433 3.231456 17 6 0 0.556280 8.057445 2.289046 18 6 0 0.540327 9.448888 2.264294 19 6 0 1.343761 10.158564 3.141664 20 6 0 2.091771 9.443500 4.033641 21 6 0 2.580966 7.822247 6.499323 22 6 0 2.227450 7.106036 7.620355 23 6 0 1.797230 5.503446 9.373219 24 6 0 1.660100 6.849269 9.749259 25 6 0 1.279789 7.324117 11.084756 26 6 0 1.086457 6.437881 12.147346 27 6 0 0.724787 6.907748 13.396091 28 6 0 0.552448 8.280026 13.595321 29 6 0 0.745418 9.175293 12.538751 30 6 0 1.106519 8.695444 11.294968 31 6 0 0.178045 8.769363 14.883568 32 1 0 5.059811 8.087032 0.492431 33 1 0 4.632986 5.108150 3.356888 34 1 0 1.257847 6.267788 3.199757 35 1 0 -0.142547 9.934025 1.572889 36 1 0 2.587619 8.896363 6.618275 37 1 0 1.651087 4.629205 9.985857 38 1 0 1.220069 5.374657 12.011964 39 1 0 0.576744 6.220012 14.215273 40 1 0 0.611341 10.235034 12.697893 41 1 0 1.257341 9.376959 10.471289 42 1 0 4.710497 8.546193 5.035052 43 1 0 5.017466 6.852207 5.486244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097551 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802505 4.447515 4.551040 0.965040 0.000000 6 N 6.820099 5.201082 5.442400 4.153633 4.669561 7 N 6.482607 5.219692 3.477657 4.011247 4.631931 8 N 5.300235 5.311403 3.620187 2.864829 3.618095 9 N 2.598499 7.661127 4.711920 4.189777 4.256064 10 N 9.320468 14.636245 11.544796 11.680800 11.610010 11 C 7.234264 5.127255 4.677165 4.576486 5.108326 12 C 5.566054 5.288922 4.853440 3.001309 3.659335 13 C 4.244608 5.769448 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407840 1.951935 15 C 4.525940 3.608988 2.354272 2.456200 2.518072 16 C 5.044409 2.343300 3.623751 2.777732 2.479681 17 C 6.334116 1.349196 4.078959 4.160386 3.810282 18 C 7.066171 2.369977 3.618088 5.045523 4.813179 19 C 6.731100 3.630053 2.369978 4.889199 4.850761 20 C 5.542342 4.055062 1.377705 3.755267 3.872343 21 C 2.802119 5.818187 2.842038 2.389656 2.695613 22 C 1.766696 6.674965 4.149599 2.851902 2.985376 23 C 1.676672 8.421573 6.558084 4.406595 4.362182 24 C 2.557422 8.563413 6.027479 4.878976 4.871114 25 C 3.983282 9.791741 7.034749 6.335241 6.302354 26 C 4.662694 10.858502 8.382767 7.271430 7.204833 27 C 6.038254 12.035540 9.398714 8.609341 8.534532 28 C 6.742911 12.248051 9.257796 9.101989 9.044018 29 C 6.300935 11.319599 8.061172 8.380897 8.351025 30 C 4.997655 10.063866 6.858331 7.001795 6.988533 31 C 8.164959 13.557425 10.503128 10.525013 10.459194 32 H 8.267717 5.377583 5.230339 5.589802 6.057716 33 H 5.022003 5.672087 5.466395 2.678215 3.331079 34 H 4.755609 2.554570 4.517278 2.435830 1.978158 35 H 8.062648 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103329 2.176103 3.367520 3.652130 37 H 2.407666 9.193588 7.622200 5.176936 5.088249 38 H 4.369171 10.884733 8.760425 7.109262 7.028644 39 H 6.719699 12.885079 10.419443 9.386715 9.295441 40 H 7.134815 11.680310 8.199582 9.014190 8.996264 41 H 4.954690 9.399894 5.924762 6.578885 6.597048 42 H 4.880714 6.212797 2.330436 3.293185 4.059507 43 H 3.899187 6.636991 3.885086 2.490561 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961773 6.874577 6.015460 0.000000 10 N 15.518759 14.279686 13.503658 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781472 14.308885 13 C 3.585227 2.425917 1.439071 4.668410 12.091645 14 C 4.258276 3.350297 2.454870 3.766078 11.340365 15 C 4.259972 3.190857 2.854705 4.638495 12.036742 16 C 4.138706 3.715838 3.435679 5.582425 12.903694 17 C 4.758302 4.280018 4.388512 6.623831 13.701876 18 C 5.457831 4.463515 4.867101 6.864461 13.683724 19 C 5.530367 4.019482 4.467484 6.156775 12.909553 20 C 4.938458 3.329320 3.468720 5.041665 12.103389 21 C 5.697680 4.545095 3.747187 2.370522 9.902163 22 C 6.694362 5.791321 4.835842 1.340661 8.877948 23 C 8.450487 7.932158 6.804232 2.298064 7.752218 24 C 8.842345 7.968569 6.989951 1.332645 6.837375 25 C 10.262443 9.269793 8.351273 2.430962 5.370098 26 C 11.269236 10.438370 9.436137 3.704618 4.818498 27 C 12.583728 11.653971 10.700481 4.843757 3.498982 28 C 12.974711 11.826410 10.995216 5.043823 2.586985 29 C 12.117563 10.814569 10.085952 4.204693 3.500366 30 C 10.749773 9.497688 8.737530 2.823693 4.818168 31 C 14.377155 13.174346 12.375907 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865739 16.320040 33 H 2.146638 3.226606 2.126069 6.599996 14.041989 34 H 3.986620 4.119349 3.586009 5.788200 13.128239 35 H 6.246954 5.343552 5.862461 7.799066 14.376471 36 H 6.182183 4.674793 4.144178 2.545855 9.701793 37 H 9.183065 8.835873 7.652649 3.329590 7.685618 38 H 11.127263 10.504578 9.411473 4.059604 5.615660 39 H 13.387690 12.560097 11.556565 5.802917 3.480617 40 H 12.604446 11.153044 10.533922 4.841949 3.481945 41 H 10.143179 8.746778 8.094931 2.463341 5.634118 42 H 4.202122 2.490420 2.046795 4.746052 11.935386 43 H 4.000006 3.233961 2.078026 4.609266 11.868565 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249276 3.197754 1.546399 0.000000 15 C 3.984046 3.592354 2.540080 1.555157 0.000000 16 C 4.081722 3.709263 3.552287 2.553961 1.394116 17 C 4.485629 4.663093 4.678778 3.815436 2.384124 18 C 4.847799 5.426175 5.058392 4.340417 2.785649 19 C 4.741970 5.335279 4.410792 3.855618 2.433616 20 C 4.282416 4.464680 3.141439 2.575060 1.390604 21 C 5.592756 4.603355 2.497442 1.472522 2.425417 22 C 6.770790 5.501938 3.562968 2.556026 3.608963 23 C 8.786020 7.184751 5.606675 4.706807 5.825928 24 C 8.968065 7.606338 5.666944 4.772798 5.748173 25 C 10.324672 9.031849 6.987476 6.140734 7.022878 26 C 11.442091 10.006129 8.098166 7.267251 8.223396 27 C 12.700822 11.326667 9.333769 8.525221 9.418230 28 C 12.948108 11.755965 9.596195 8.809801 9.573119 29 C 11.978229 10.945867 8.685508 7.912895 8.569991 30 C 10.639242 9.576090 7.346316 6.542738 7.242262 31 C 14.317995 13.163544 10.968466 10.203218 10.926072 32 H 1.077335 3.125969 4.441443 5.199538 4.728758 33 H 3.142880 1.075933 2.840743 3.308823 3.995761 34 H 4.282108 3.495289 3.790393 2.785244 2.174722 35 H 5.598798 6.358745 6.126812 5.422442 3.867315 36 H 5.844246 5.198172 2.903765 2.187073 2.666865 37 H 9.624071 7.911683 6.513327 5.650287 6.786144 38 H 11.426899 9.846750 8.134394 7.308616 8.355205 39 H 13.573571 12.114429 10.208671 9.407719 10.344264 40 H 12.357062 11.479119 9.141015 8.408390 8.944436 41 H 9.923938 9.025091 6.717552 5.936743 6.512915 42 H 3.739528 3.331358 1.083224 2.176254 2.843717 43 H 4.119797 2.786502 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550702 4.677724 4.974499 4.273515 2.991215 22 C 4.497210 5.667526 6.084631 5.491585 4.283301 23 C 6.433445 7.632062 8.226976 7.791536 6.642430 24 C 6.547993 7.637596 8.002287 7.396743 6.291634 25 C 7.853332 8.855831 9.102857 8.433913 7.407383 26 C 8.964073 10.004507 10.345972 9.747410 8.710719 27 C 10.189034 11.167660 11.419646 10.775166 9.795619 28 C 10.430976 11.308466 11.391161 10.650541 9.754430 29 C 9.500121 10.312216 10.280145 9.467316 8.615190 30 C 8.177339 9.045244 9.079720 8.286940 7.365947 31 C 11.789937 12.620296 12.642748 11.881123 11.038013 32 H 4.729232 4.848761 5.041814 5.011857 4.815541 33 H 4.036450 5.143750 6.065116 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948716 4.855135 4.842916 3.902199 2.688039 37 H 7.290111 8.496607 9.169823 8.804046 7.668149 38 H 8.999354 10.108070 10.586711 10.078853 8.998276 39 H 11.063564 12.066958 12.379534 11.778171 10.786650 40 H 9.919658 10.634331 10.463414 9.584560 8.825387 41 H 7.519213 8.317554 8.238570 7.371688 6.491842 42 H 4.060299 5.003693 5.087463 4.185639 2.943758 43 H 4.395974 5.619329 6.096596 5.470390 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792430 3.598290 2.551851 1.467538 0.000000 26 C 6.004181 4.716136 3.012332 2.499826 1.397100 27 C 7.200494 5.971301 4.393825 3.765318 2.413226 28 C 7.394432 6.315386 5.204327 4.250429 2.783114 29 C 6.455591 5.537947 4.960782 3.745437 2.413816 30 C 5.092610 4.157581 3.789334 2.470634 1.398124 31 C 8.773062 7.727935 6.606960 5.678414 4.211122 32 H 6.503655 7.732524 9.807536 9.938760 11.272442 33 H 4.631631 5.287278 6.662884 7.261677 8.710590 34 H 3.879964 4.602660 6.243940 6.587556 7.955471 35 H 6.012228 7.084226 9.178121 8.922907 9.965454 36 H 1.080704 2.083065 4.441432 3.854082 4.912416 37 H 4.818310 3.473108 1.077488 2.232654 2.933937 38 H 6.183198 4.826874 2.704195 2.736410 2.159553 39 H 8.131417 6.855859 5.044654 4.638417 3.393148 40 H 6.937091 6.179306 5.903195 4.610612 3.394477 41 H 4.466053 3.771741 4.062184 2.659465 2.142663 42 H 2.683857 3.863078 6.046911 5.865852 7.061313 43 H 2.811376 3.521796 5.224716 5.426344 6.748056 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423538 13.663366 13.857824 12.841812 11.519266 33 H 9.571740 10.922371 11.468962 10.768540 9.397753 34 H 8.950847 10.230295 10.611995 9.794538 8.452742 35 H 11.205026 12.235143 12.155558 11.027886 9.879932 36 H 6.234441 7.305034 7.293899 6.206734 4.909734 37 H 2.874395 4.204698 5.250117 5.291920 4.306347 38 H 1.080104 2.124024 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256111 9.406240 9.520421 8.510177 7.224782 43 H 7.745630 8.999770 9.366545 8.566503 7.241153 31 32 33 34 35 31 C 0.000000 32 H 15.211905 0.000000 33 H 12.888574 4.154640 0.000000 34 H 11.997304 5.009410 3.572256 0.000000 35 H 13.365380 5.625238 7.019789 4.248423 0.000000 36 H 8.610299 6.655277 5.400994 4.512645 5.829791 37 H 6.580147 10.663072 7.284528 6.992192 10.106249 38 H 4.566832 12.441874 9.307490 8.857432 11.472525 39 H 2.665477 14.556787 11.644478 11.036656 13.196255 40 H 2.667042 13.167236 11.389159 10.313660 11.154580 41 H 4.582822 10.756407 8.957255 7.908358 9.025050 42 H 10.843716 4.579111 3.826537 4.525509 6.120840 43 H 10.742680 5.144391 2.779158 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585171 2.201495 0.000000 39 H 8.301859 4.644657 2.446030 0.000000 40 H 6.531422 6.313598 4.946141 4.292323 0.000000 41 H 4.104428 4.788720 4.288762 4.944385 2.472119 42 H 2.671296 7.015216 8.421343 10.333222 8.852931 43 H 3.371087 6.043241 7.693399 9.814053 9.103039 41 42 43 41 H 0.000000 42 H 6.493622 0.000000 43 H 6.735249 1.779717 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): 0.3356620 0.0584122 0.0556087 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 2821.9891784740 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 = 2821.9539883507 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= 0.000039 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1272. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2874 225. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1272. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2874 225. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.54D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001202 -0.000000261 -0.000000591 2 9 -0.000001742 0.000002890 0.000000625 3 9 0.000001005 -0.000000040 0.000000364 4 8 -0.000001623 0.000000067 -0.000000591 5 1 -0.000001759 0.000000705 -0.000000362 6 7 -0.000002440 -0.000000433 -0.000001122 7 7 -0.000000843 -0.000000632 -0.000000618 8 7 -0.000001228 -0.000000793 -0.000000823 9 7 0.000000623 -0.000000287 0.000000114 10 7 0.000003632 -0.000000755 0.000001069 11 6 -0.000001598 -0.000000422 -0.000000804 12 6 -0.000002182 -0.000000652 -0.000001131 13 6 -0.000000642 -0.000000953 -0.000000669 14 6 -0.000000696 -0.000000084 -0.000000291 15 6 -0.000000505 0.000000799 0.000000135 16 6 -0.000001226 0.000001487 0.000000194 17 6 -0.000001037 0.000002174 0.000000585 18 6 -0.000000140 0.000002213 0.000000933 19 6 0.000000592 0.000001434 0.000000900 20 6 0.000000379 0.000000786 0.000000494 21 6 0.000000034 -0.000000162 -0.000000060 22 6 -0.000000104 -0.000000213 -0.000000152 23 6 -0.000000640 -0.000000371 -0.000000400 24 6 0.000000344 -0.000000382 -0.000000028 25 6 0.000001039 -0.000000470 0.000000188 26 6 0.000000777 -0.000000602 0.000000030 27 6 0.000001442 -0.000000662 0.000000251 28 6 0.000002382 -0.000000608 0.000000644 29 6 0.000002649 -0.000000495 0.000000822 30 6 0.000001978 -0.000000403 0.000000591 31 6 0.000003086 -0.000000714 0.000000824 32 1 -0.000001537 -0.000000279 -0.000000717 33 1 -0.000002634 -0.000000710 -0.000001333 34 1 -0.000001930 0.000001503 -0.000000067 35 1 -0.000000035 0.000002820 0.000001245 36 1 0.000000761 -0.000000204 0.000000201 37 1 -0.000001023 -0.000000437 -0.000000586 38 1 0.000000051 -0.000000658 -0.000000276 39 1 0.000001237 -0.000000789 0.000000119 40 1 0.000003386 -0.000000440 0.000001103 41 1 0.000002185 -0.000000297 0.000000702 42 1 0.000000076 -0.000001181 -0.000000501 43 1 -0.000000891 -0.000001491 -0.000001012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003632 RMS 0.000001160 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 0.000000008 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 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 71 DE= 1.05D-11 DEPred=-1.12D-11 R=-9.34D-01 Trust test=-9.34D-01 RLast= 8.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00088 0.00353 0.00511 0.00611 0.00976 Eigenvalues --- 0.01172 0.01350 0.01509 0.01620 0.01839 Eigenvalues --- 0.01870 0.01878 0.01961 0.02080 0.02118 Eigenvalues --- 0.02122 0.02145 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02233 0.02253 0.02257 0.02270 Eigenvalues --- 0.02319 0.02372 0.02478 0.02499 0.02507 Eigenvalues --- 0.02706 0.02859 0.03763 0.04687 0.05419 Eigenvalues --- 0.05555 0.06430 0.06506 0.07163 0.07368 Eigenvalues --- 0.07964 0.08360 0.09126 0.11938 0.12693 Eigenvalues --- 0.14202 0.15746 0.15889 0.15948 0.15976 Eigenvalues --- 0.16004 0.16007 0.16016 0.16063 0.16092 Eigenvalues --- 0.16145 0.16689 0.19907 0.21564 0.22077 Eigenvalues --- 0.22707 0.23016 0.23057 0.23695 0.23813 Eigenvalues --- 0.23911 0.24313 0.24768 0.24909 0.25018 Eigenvalues --- 0.25152 0.25710 0.25865 0.26018 0.27024 Eigenvalues --- 0.28525 0.29549 0.33061 0.34022 0.34731 Eigenvalues --- 0.34920 0.35398 0.35533 0.35783 0.35850 Eigenvalues --- 0.35877 0.35930 0.35953 0.36149 0.36304 Eigenvalues --- 0.36440 0.36462 0.36811 0.38264 0.40852 Eigenvalues --- 0.41273 0.41374 0.41934 0.42330 0.42968 Eigenvalues --- 0.44033 0.45402 0.45674 0.46247 0.46583 Eigenvalues --- 0.46907 0.47134 0.47569 0.47744 0.50099 Eigenvalues --- 0.50304 0.52010 0.52222 0.52580 0.53546 Eigenvalues --- 0.53932 0.54886 0.55850 0.57246 0.57898 Eigenvalues --- 0.60750 0.67166 1.28884 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-1.32941009D-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= 8.75944149D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001885 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 3.33857 0.00000 0.00000 0.00000 0.00000 3.33857 R2 3.16845 0.00000 0.00000 0.00000 0.00000 3.16845 R3 2.54961 0.00000 0.00000 0.00000 0.00000 2.54961 R4 2.60348 -0.00000 0.00000 -0.00000 -0.00000 2.60348 R5 1.82366 -0.00000 0.00000 -0.00000 -0.00000 1.82366 R6 2.66043 0.00000 0.00000 0.00000 0.00000 2.66043 R7 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R8 2.49036 -0.00000 0.00000 -0.00000 -0.00000 2.49036 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48893 -0.00000 0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 0.00000 0.00000 0.00000 0.00000 2.53972 R12 2.71945 0.00000 0.00000 -0.00000 -0.00000 2.71945 R13 2.53348 0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.51833 0.00000 0.00000 -0.00000 -0.00000 2.51833 R15 2.19015 0.00000 0.00000 0.00000 0.00000 2.19015 R16 2.03587 0.00000 0.00000 0.00000 0.00000 2.03587 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92227 -0.00000 0.00000 0.00000 0.00000 2.92227 R19 2.04700 -0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05588 -0.00000 0.00000 0.00000 0.00000 2.05588 R21 2.93882 0.00000 0.00000 0.00000 0.00000 2.93882 R22 2.78266 0.00000 0.00000 0.00000 0.00000 2.78266 R23 2.63450 0.00000 0.00000 -0.00000 -0.00000 2.63450 R24 2.62786 -0.00000 0.00000 -0.00000 -0.00000 2.62786 R25 2.61310 -0.00000 0.00000 0.00000 0.00000 2.61310 R26 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R27 2.63003 0.00000 0.00000 -0.00000 -0.00000 2.63003 R28 2.61775 0.00000 0.00000 0.00000 0.00000 2.61775 R29 2.05252 0.00000 0.00000 0.00000 0.00000 2.05252 R30 2.58171 -0.00000 0.00000 -0.00000 -0.00000 2.58171 R31 2.60113 -0.00000 0.00000 -0.00000 -0.00000 2.60113 R32 2.04223 -0.00000 0.00000 -0.00000 -0.00000 2.04223 R33 2.65333 0.00000 0.00000 -0.00000 -0.00000 2.65333 R34 2.03616 0.00000 0.00000 0.00000 0.00000 2.03616 R35 2.77325 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2.25339 A8 1.95723 0.00000 0.00000 -0.00000 -0.00000 1.95723 A9 2.01034 0.00000 0.00000 -0.00000 -0.00000 2.01034 A10 2.15090 -0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 -0.00000 0.00000 0.00000 0.00000 2.12192 A12 1.92446 0.00000 0.00000 -0.00000 -0.00000 1.92446 A13 2.21970 0.00000 0.00000 0.00000 0.00000 2.21970 A14 2.13902 -0.00000 0.00000 -0.00000 -0.00000 2.13902 A15 1.92989 -0.00000 0.00000 0.00000 0.00000 1.92989 A16 1.87877 0.00000 0.00000 -0.00000 -0.00000 1.87877 A17 1.91740 -0.00000 0.00000 0.00000 0.00000 1.91740 A18 1.92798 0.00000 0.00000 -0.00000 -0.00000 1.92798 A19 1.88826 -0.00000 0.00000 0.00000 0.00000 1.88826 A20 1.92181 0.00000 0.00000 0.00000 0.00000 1.92181 A21 1.83125 -0.00000 0.00000 -0.00000 -0.00000 1.83125 A22 1.95281 0.00000 0.00000 0.00000 0.00000 1.95281 A23 1.95658 -0.00000 0.00000 -0.00000 -0.00000 1.95658 A24 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A25 1.94803 0.00000 0.00000 -0.00000 -0.00000 1.94803 A26 1.85764 0.00000 0.00000 0.00000 0.00000 1.85764 A27 2.09242 0.00000 0.00000 -0.00000 -0.00000 2.09242 A28 2.12566 -0.00000 0.00000 -0.00000 -0.00000 2.12566 A29 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 A30 2.06487 -0.00000 0.00000 0.00000 0.00000 2.06487 A31 2.13967 0.00000 0.00000 -0.00000 -0.00000 2.13967 A32 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A33 2.06157 0.00000 0.00000 0.00000 0.00000 2.06157 A34 2.08879 0.00000 0.00000 0.00000 0.00000 2.08879 A35 2.13195 -0.00000 0.00000 -0.00000 -0.00000 2.13195 A36 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A37 2.05453 0.00000 0.00000 0.00000 0.00000 2.05453 A38 2.14004 0.00000 0.00000 0.00000 0.00000 2.14004 A39 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 A40 2.03362 -0.00000 0.00000 0.00000 0.00000 2.03362 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.16342 -0.00000 0.00000 -0.00000 -0.00000 2.16342 A43 2.22609 -0.00000 0.00000 -0.00000 -0.00000 2.22609 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01429 0.00000 0.00000 0.00000 0.00000 2.01429 A46 1.96825 -0.00000 0.00000 0.00000 0.00000 1.96825 A47 2.19335 -0.00000 0.00000 -0.00000 -0.00000 2.19335 A48 2.12024 0.00000 0.00000 -0.00000 -0.00000 2.12024 A49 1.95338 -0.00000 0.00000 -0.00000 -0.00000 1.95338 A50 2.10018 -0.00000 0.00000 0.00000 0.00000 2.10018 A51 2.22961 0.00000 0.00000 -0.00000 -0.00000 2.22961 A52 1.99306 -0.00000 0.00000 0.00000 0.00000 1.99306 A53 2.10157 0.00000 0.00000 0.00000 0.00000 2.10157 A54 2.18851 -0.00000 0.00000 -0.00000 -0.00000 2.18851 A55 2.12087 0.00000 0.00000 -0.00000 -0.00000 2.12087 A56 2.07865 0.00000 0.00000 0.00000 0.00000 2.07865 A57 2.08366 -0.00000 0.00000 0.00000 0.00000 2.08366 A58 2.10324 -0.00000 0.00000 -0.00000 -0.00000 2.10324 A59 2.10828 0.00000 0.00000 -0.00000 -0.00000 2.10828 A60 2.07165 0.00000 0.00000 0.00000 0.00000 2.07166 A61 2.08848 0.00000 0.00000 -0.00000 -0.00000 2.08848 A62 2.09983 -0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09488 0.00000 0.00000 -0.00000 -0.00000 2.09488 A64 2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A65 2.09150 -0.00000 0.00000 -0.00000 -0.00000 2.09150 A66 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A67 2.08761 0.00000 0.00000 -0.00000 -0.00000 2.08761 A68 2.09416 0.00000 0.00000 0.00000 0.00000 2.09416 A69 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A70 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A71 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A73 3.14200 -0.00000 0.00000 0.00000 0.00000 3.14200 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00594 -0.00000 0.00000 -0.00000 -0.00000 -0.00594 D2 3.08046 -0.00000 0.00000 -0.00000 -0.00000 3.08046 D3 0.00231 0.00000 0.00000 -0.00000 -0.00000 0.00231 D4 3.13792 0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.84931 0.00000 0.00000 -0.00000 -0.00000 -2.84931 D6 -0.76889 -0.00000 0.00000 -0.00000 -0.00000 -0.76889 D7 1.31659 0.00000 0.00000 0.00000 0.00000 1.31659 D8 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D9 3.13666 -0.00000 0.00000 -0.00000 -0.00000 3.13666 D10 -0.01124 -0.00000 0.00000 -0.00000 -0.00000 -0.01124 D11 3.13337 -0.00000 0.00000 -0.00000 -0.00000 3.13337 D12 -0.01275 -0.00000 0.00000 0.00000 0.00000 -0.01275 D13 -3.04142 -0.00000 0.00000 -0.00000 -0.00000 -3.04142 D14 0.00595 0.00000 0.00000 -0.00000 -0.00000 0.00595 D15 -3.12773 0.00000 0.00000 0.00000 0.00000 -3.12773 D16 0.01589 0.00000 0.00000 0.00000 0.00000 0.01589 D17 -3.12856 0.00000 0.00000 0.00000 0.00000 -3.12856 D18 3.03232 0.00000 0.00000 0.00000 0.00000 3.03233 D19 -0.11212 0.00000 0.00000 0.00000 0.00000 -0.11212 D20 1.76021 0.00000 0.00000 0.00000 0.00000 1.76021 D21 -0.34729 0.00000 0.00000 0.00000 0.00000 -0.34728 D22 -2.43999 -0.00000 0.00000 0.00000 0.00000 -2.43999 D23 -1.24429 0.00000 0.00000 0.00000 0.00000 -1.24429 D24 2.93140 0.00000 0.00000 0.00000 0.00000 2.93140 D25 0.83869 -0.00000 0.00000 0.00000 0.00000 0.83870 D26 0.00804 0.00000 0.00000 0.00000 0.00000 0.00804 D27 -3.08098 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0.10710 0.00000 0.00000 0.00000 0.00000 0.10711 D46 -3.02570 0.00000 0.00000 0.00000 0.00000 -3.02570 D47 -1.94156 0.00000 0.00000 0.00000 0.00000 -1.94156 D48 1.20882 0.00000 0.00000 0.00000 0.00000 1.20882 D49 2.24751 0.00000 0.00000 0.00000 0.00000 2.24751 D50 -0.88530 0.00000 0.00000 0.00000 0.00000 -0.88530 D51 -3.08673 0.00000 0.00000 0.00000 0.00000 -3.08673 D52 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D53 -0.02846 0.00000 0.00000 0.00000 0.00000 -0.02846 D54 3.05321 -0.00000 0.00000 -0.00000 -0.00000 3.05321 D55 0.03888 -0.00000 0.00000 -0.00000 -0.00000 0.03888 D56 3.13427 -0.00000 0.00000 -0.00000 -0.00000 3.13427 D57 -3.01772 0.00000 0.00000 -0.00000 -0.00000 -3.01772 D58 0.07767 -0.00000 0.00000 -0.00000 -0.00000 0.07767 D59 3.13592 -0.00000 0.00000 0.00000 0.00000 3.13592 D60 -0.05089 0.00000 0.00000 0.00000 0.00000 -0.05089 D61 0.05206 0.00000 0.00000 0.00000 0.00000 0.05206 D62 -3.13475 0.00000 0.00000 0.00000 0.00000 -3.13475 D63 -3.10158 -0.00000 0.00000 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D82 -3.07744 0.00000 0.00000 0.00003 0.00003 -3.07741 D83 -3.13849 -0.00000 0.00000 -0.00000 -0.00000 -3.13849 D84 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D85 0.00205 -0.00000 0.00000 0.00000 0.00000 0.00205 D86 -3.13503 0.00000 0.00000 0.00000 0.00000 -3.13503 D87 3.13865 -0.00000 0.00000 0.00000 0.00000 3.13865 D88 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D89 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D90 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D91 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D94 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D97 3.13939 -0.00000 0.00000 -0.00000 -0.00000 3.13939 D98 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D106 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.745727D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232976 5.345030 7.761930 2 9 0 -0.190501 7.364970 1.404109 3 9 0 2.984926 10.101590 4.850510 4 8 0 2.750443 5.900376 5.089307 5 1 0 1.807503 5.708608 5.015873 6 7 0 4.881588 6.221699 1.538584 7 7 0 4.823730 8.230820 2.567280 8 7 0 4.701905 7.230219 3.467407 9 7 0 1.897485 7.717779 8.766771 10 7 0 -0.126112 9.166917 15.928875 11 6 0 4.932432 7.573711 1.431015 12 6 0 4.726894 6.044472 2.835259 13 6 0 4.432863 7.515260 4.852071 14 6 0 2.936206 7.293471 5.171723 15 6 0 2.054724 8.057735 4.143421 16 6 0 1.276309 7.346440 3.231452 17 6 0 0.556286 8.057456 2.289040 18 6 0 0.540338 9.448898 2.264289 19 6 0 1.343772 10.158570 3.141661 20 6 0 2.091777 9.443504 4.033640 21 6 0 2.580962 7.822246 6.499323 22 6 0 2.227443 7.106036 7.620354 23 6 0 1.797220 5.503446 9.373218 24 6 0 1.660095 6.849270 9.749258 25 6 0 1.279788 7.324116 11.084756 26 6 0 1.086489 6.437883 12.147355 27 6 0 0.724822 6.907750 13.396100 28 6 0 0.552452 8.280025 13.595323 29 6 0 0.745388 9.175289 12.538745 30 6 0 1.106487 8.695441 11.294961 31 6 0 0.178052 8.769361 14.883572 32 1 0 5.059820 8.087024 0.492435 33 1 0 4.632976 5.108143 3.356890 34 1 0 1.257844 6.267795 3.199752 35 1 0 -0.142532 9.934039 1.572882 36 1 0 2.587617 8.896363 6.618275 37 1 0 1.651073 4.629206 9.985855 38 1 0 1.220128 5.374662 12.011978 39 1 0 0.576806 6.220015 14.215289 40 1 0 0.611286 10.235028 12.697881 41 1 0 1.257283 9.376954 10.471276 42 1 0 4.710497 8.546187 5.035056 43 1 0 5.017460 6.852199 5.486248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097555 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802506 4.447516 4.551040 0.965040 0.000000 6 N 6.820097 5.201080 5.442402 4.153632 4.669561 7 N 6.482606 5.219691 3.477660 4.011248 4.631931 8 N 5.300233 5.311402 3.620188 2.864829 3.618094 9 N 2.598499 7.661132 4.711920 4.189777 4.256066 10 N 9.320467 14.636256 11.544798 11.680800 11.610012 11 C 7.234263 5.127254 4.677167 4.576486 5.108326 12 C 5.566052 5.288920 4.853441 3.001309 3.659334 13 C 4.244606 5.769448 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407841 1.951935 15 C 4.525941 3.608988 2.354272 2.456200 2.518072 16 C 5.044411 2.343301 3.623751 2.777732 2.479682 17 C 6.334119 1.349196 4.078959 4.160386 3.810282 18 C 7.066174 2.369977 3.618088 5.045523 4.813179 19 C 6.731102 3.630053 2.369978 4.889199 4.850761 20 C 5.542343 4.055062 1.377704 3.755267 3.872343 21 C 2.802119 5.818188 2.842038 2.389656 2.695613 22 C 1.766697 6.674969 4.149598 2.851902 2.985377 23 C 1.676672 8.421580 6.558084 4.406595 4.362184 24 C 2.557422 8.563420 6.027479 4.878976 4.871116 25 C 3.983281 9.791749 7.034749 6.335241 6.302356 26 C 4.662694 10.858523 8.382766 7.271430 7.204840 27 C 6.038253 12.035561 9.398713 8.609341 8.534538 28 C 6.742910 12.248061 9.257796 9.101989 9.044020 29 C 6.300935 11.319597 8.061174 8.380897 8.351022 30 C 4.997654 10.063861 6.858334 7.001795 6.988529 31 C 8.164958 13.557436 10.503129 10.525013 10.459196 32 H 8.267716 5.377582 5.230342 5.589802 6.057716 33 H 5.022000 5.672085 5.466395 2.678214 3.331077 34 H 4.755612 2.554570 4.517278 2.435830 1.978159 35 H 8.062652 2.575053 4.533422 6.083172 5.788877 36 H 3.747757 6.103329 2.176102 3.367520 3.652130 37 H 2.407667 9.193594 7.622200 5.176937 5.088251 38 H 4.369170 10.884764 8.760421 7.109262 7.028656 39 H 6.719698 12.885108 10.419441 9.386715 9.295450 40 H 7.134815 11.680299 8.199586 9.014189 8.996258 41 H 4.954690 9.399876 5.924767 6.578884 6.597039 42 H 4.880713 6.212795 2.330436 3.293185 4.059507 43 H 3.899184 6.636991 3.885086 2.490561 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961772 6.874577 6.015459 0.000000 10 N 15.518758 14.279686 13.503656 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781471 14.308882 13 C 3.585227 2.425917 1.439071 4.668408 12.091642 14 C 4.258276 3.350298 2.454870 3.766078 11.340366 15 C 4.259972 3.190858 2.854705 4.638497 12.036746 16 C 4.138705 3.715837 3.435679 5.582429 12.903700 17 C 4.758301 4.280018 4.388511 6.623835 13.701886 18 C 5.457830 4.463515 4.867101 6.864466 13.683734 19 C 5.530367 4.019483 4.467484 6.156778 12.909561 20 C 4.938459 3.329321 3.468720 5.041667 12.103394 21 C 5.697680 4.545096 3.747187 2.370522 9.902164 22 C 6.694361 5.791321 4.835840 1.340661 8.877948 23 C 8.450485 7.932157 6.804229 2.298064 7.752217 24 C 8.842343 7.968568 6.989949 1.332645 6.837374 25 C 10.262441 9.269792 8.351270 2.430962 5.370098 26 C 11.269229 10.438363 9.436128 3.704618 4.818498 27 C 12.583722 11.653965 10.700473 4.843756 3.498982 28 C 12.974709 11.826410 10.995214 5.043823 2.586985 29 C 12.117566 10.814574 10.085956 4.204694 3.500366 30 C 10.749776 9.497694 8.737535 2.823694 4.818168 31 C 14.377153 13.174346 12.375905 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865740 16.320041 33 H 2.146638 3.226606 2.126069 6.599994 14.041985 34 H 3.986618 4.119348 3.586008 5.788203 13.128245 35 H 6.246953 5.343551 5.862460 7.799072 14.376484 36 H 6.182183 4.674795 4.144179 2.545855 9.701794 37 H 9.183064 8.835872 7.652647 3.329589 7.685616 38 H 11.127252 10.504565 9.411458 4.059603 5.615660 39 H 13.387681 12.560088 11.556553 5.802916 3.480617 40 H 12.604452 11.153054 10.533931 4.841950 3.481944 41 H 10.143186 8.746789 8.094942 2.463343 5.634118 42 H 4.202122 2.490420 2.046795 4.746051 11.935384 43 H 4.000006 3.233960 2.078026 4.609262 11.868559 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513405 0.000000 14 C 4.249276 3.197754 1.546400 0.000000 15 C 3.984046 3.592354 2.540080 1.555157 0.000000 16 C 4.081722 3.709262 3.552287 2.553961 1.394116 17 C 4.485629 4.663092 4.678777 3.815436 2.384124 18 C 4.847799 5.426174 5.058392 4.340417 2.785649 19 C 4.741971 5.335279 4.410791 3.855618 2.433616 20 C 4.282418 4.464681 3.141439 2.575060 1.390604 21 C 5.592756 4.603354 2.497442 1.472522 2.425418 22 C 6.770790 5.501937 3.562967 2.556026 3.608965 23 C 8.786019 7.184748 5.606672 4.706807 5.825931 24 C 8.968064 7.606335 5.666941 4.772798 5.748176 25 C 10.324671 9.031846 6.987474 6.140734 7.022881 26 C 11.442085 10.006120 8.098155 7.267249 8.223402 27 C 12.700817 11.326659 9.333760 8.525220 9.418236 28 C 12.948107 11.755962 9.596192 8.809801 9.573123 29 C 11.978233 10.945869 8.685513 7.912897 8.569991 30 C 10.639246 9.576093 7.346322 6.542739 7.242261 31 C 14.317995 13.163541 10.968463 10.203218 10.926076 32 H 1.077335 3.125969 4.441443 5.199539 4.728759 33 H 3.142880 1.075933 2.840743 3.308822 3.995760 34 H 4.282107 3.495287 3.790392 2.785243 2.174722 35 H 5.598797 6.358744 6.126811 5.422442 3.867315 36 H 5.844247 5.198172 2.903766 2.187073 2.666866 37 H 9.624069 7.911680 6.513325 5.650287 6.786146 38 H 11.426888 9.846736 8.134377 7.308613 8.355214 39 H 13.573563 12.114418 10.208657 9.407718 10.344272 40 H 12.357070 11.479125 9.141024 8.408392 8.944434 41 H 9.923947 9.025098 6.717565 5.936745 6.512910 42 H 3.739528 3.331359 1.083224 2.176254 2.843717 43 H 4.119797 2.786503 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550703 4.677726 4.974500 4.273516 2.991215 22 C 4.497212 5.667529 6.084634 5.491588 4.283303 23 C 6.433449 7.632068 8.226981 7.791540 6.642432 24 C 6.547997 7.637602 8.002293 7.396747 6.291636 25 C 7.853337 8.855838 9.102864 8.433919 7.407386 26 C 8.964086 10.004524 10.345989 9.747421 8.710725 27 C 10.189046 11.167677 11.419663 10.775178 9.795625 28 C 10.430982 11.308474 11.391170 10.650548 9.754434 29 C 9.500120 10.312215 10.280144 9.467317 8.615191 30 C 8.177336 9.045240 9.079718 8.286939 7.365947 31 C 11.789944 12.620305 12.642758 11.881131 11.038017 32 H 4.729232 4.848761 5.041814 5.011858 4.815543 33 H 4.036449 5.143748 6.065114 6.030920 5.070605 34 H 1.079269 2.127079 3.392539 3.892157 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948716 4.855136 4.842917 3.902200 2.688040 37 H 7.290115 8.496612 9.169829 8.804050 7.668152 38 H 8.999372 10.108095 10.586735 10.078868 8.998284 39 H 11.063581 12.066981 12.379556 11.778187 10.786658 40 H 9.919651 10.634323 10.463407 9.584557 8.825386 41 H 7.519202 8.317539 8.238557 7.371680 6.491839 42 H 4.060298 5.003692 5.087461 4.185638 2.943757 43 H 4.395974 5.619328 6.096596 5.470389 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792431 3.598290 2.551850 1.467538 0.000000 26 C 6.004180 4.716136 3.012332 2.499826 1.397100 27 C 7.200493 5.971301 4.393824 3.765317 2.413226 28 C 7.394433 6.315386 5.204326 4.250429 2.783114 29 C 6.455593 5.537948 4.960781 3.745437 2.413816 30 C 5.092612 4.157582 3.789333 2.470633 1.398124 31 C 8.773063 7.727935 6.606959 5.678413 4.211122 32 H 6.503656 7.732524 9.807535 9.938759 11.272442 33 H 4.631630 5.287276 6.662880 7.261674 8.710587 34 H 3.879965 4.602662 6.243944 6.587560 7.955476 35 H 6.012230 7.084229 9.178128 8.922914 9.965463 36 H 1.080704 2.083065 4.441432 3.854081 4.912416 37 H 4.818310 3.473108 1.077488 2.232654 2.933936 38 H 6.183195 4.826872 2.704196 2.736410 2.159553 39 H 8.131416 6.855859 5.044654 4.638417 3.393148 40 H 6.937094 6.179307 5.903193 4.610611 3.394477 41 H 4.466056 3.771742 4.062183 2.659465 2.142663 42 H 2.683857 3.863077 6.046908 5.865849 7.061310 43 H 2.811375 3.521794 5.224711 5.426339 6.748051 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423533 13.663363 13.857824 12.841816 11.519270 33 H 9.571731 10.922362 11.468958 10.768541 9.397755 34 H 8.950860 10.230307 10.612000 9.794536 8.452739 35 H 11.205047 12.235163 12.155569 11.027886 9.879929 36 H 6.234439 7.305033 7.293900 6.206737 4.909736 37 H 2.874395 4.204696 5.250114 5.291917 4.306344 38 H 1.080104 2.124025 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256099 9.406229 9.520418 8.510183 7.224790 43 H 7.745613 8.999755 9.366540 8.566508 7.241160 31 32 33 34 35 31 C 0.000000 32 H 15.211905 0.000000 33 H 12.888570 4.154640 0.000000 34 H 11.997309 5.009409 3.572254 0.000000 35 H 13.365392 5.625237 7.019788 4.248423 0.000000 36 H 8.610300 6.655279 5.400993 4.512645 5.829792 37 H 6.580144 10.663071 7.284525 6.992196 10.106255 38 H 4.566832 12.441865 9.307475 8.857451 11.472553 39 H 2.665477 14.556780 11.644466 11.036673 13.196282 40 H 2.667042 13.167243 11.389163 10.313653 11.154571 41 H 4.582822 10.756416 8.957262 7.908346 9.025034 42 H 10.843714 4.579111 3.826538 4.525508 6.120839 43 H 10.742675 5.144391 2.779159 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585168 2.201497 0.000000 39 H 8.301856 4.644656 2.446031 0.000000 40 H 6.531426 6.313595 4.946141 4.292323 0.000000 41 H 4.104434 4.788717 4.288762 4.944385 2.472119 42 H 2.671297 7.015214 8.421323 10.333207 8.852944 43 H 3.371086 6.043238 7.693373 9.814031 9.103051 41 42 43 41 H 0.000000 42 H 6.493640 0.000000 43 H 6.735267 1.779717 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): 0.3356623 0.0584122 0.0556086 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 2821.9890877288 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 = 2821.9538976054 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2288. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3435 1156. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1142. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2959 850. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.37D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001204 -0.000000251 -0.000000561 2 9 -0.000001742 0.000002887 0.000000625 3 9 0.000001048 -0.000000007 0.000000406 4 8 -0.000001616 0.000000084 -0.000000590 5 1 -0.000001772 0.000000692 -0.000000361 6 7 -0.000002443 -0.000000416 -0.000001141 7 7 -0.000000844 -0.000000643 -0.000000605 8 7 -0.000001230 -0.000000776 -0.000000835 9 7 0.000000619 -0.000000286 0.000000101 10 7 0.000003635 -0.000000763 0.000001045 11 6 -0.000001599 -0.000000446 -0.000000797 12 6 -0.000002173 -0.000000635 -0.000001124 13 6 -0.000000652 -0.000000957 -0.000000681 14 6 -0.000000692 -0.000000049 -0.000000315 15 6 -0.000000487 0.000000707 0.000000174 16 6 -0.000001210 0.000001488 0.000000209 17 6 -0.000001035 0.000002200 0.000000580 18 6 -0.000000153 0.000002184 0.000000926 19 6 0.000000542 0.000001532 0.000000842 20 6 0.000000361 0.000000721 0.000000488 21 6 0.000000031 -0.000000156 -0.000000070 22 6 -0.000000118 -0.000000239 -0.000000118 23 6 -0.000000622 -0.000000383 -0.000000436 24 6 0.000000355 -0.000000376 -0.000000042 25 6 0.000001034 -0.000000459 0.000000184 26 6 0.000000769 -0.000000608 0.000000029 27 6 0.000001429 -0.000000686 0.000000247 28 6 0.000002383 -0.000000623 0.000000647 29 6 0.000002669 -0.000000479 0.000000802 30 6 0.000001994 -0.000000403 0.000000573 31 6 0.000003073 -0.000000693 0.000000886 32 1 -0.000001539 -0.000000280 -0.000000713 33 1 -0.000002633 -0.000000718 -0.000001332 34 1 -0.000001932 0.000001509 -0.000000069 35 1 -0.000000028 0.000002815 0.000001258 36 1 0.000000759 -0.000000202 0.000000204 37 1 -0.000001020 -0.000000432 -0.000000593 38 1 0.000000036 -0.000000657 -0.000000275 39 1 0.000001227 -0.000000790 0.000000117 40 1 0.000003393 -0.000000428 0.000001108 41 1 0.000002195 -0.000000300 0.000000712 42 1 0.000000079 -0.000001183 -0.000000499 43 1 -0.000000886 -0.000001495 -0.000001008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003635 RMS 0.000001160 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 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 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 72 DE= -8.19D-12 DEPred=-1.75D-12 R= 4.69D+00 Trust test= 4.69D+00 RLast= 6.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00087 0.00335 0.00506 0.00613 0.00982 Eigenvalues --- 0.01170 0.01349 0.01515 0.01619 0.01839 Eigenvalues --- 0.01870 0.01880 0.01956 0.02082 0.02118 Eigenvalues --- 0.02122 0.02148 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02234 0.02253 0.02257 0.02271 Eigenvalues --- 0.02320 0.02369 0.02479 0.02500 0.02508 Eigenvalues --- 0.02708 0.02861 0.03770 0.04692 0.05423 Eigenvalues --- 0.05555 0.06425 0.06516 0.07165 0.07405 Eigenvalues --- 0.07967 0.08363 0.09128 0.11992 0.12710 Eigenvalues --- 0.14320 0.15752 0.15893 0.15950 0.15979 Eigenvalues --- 0.16004 0.16008 0.16016 0.16065 0.16094 Eigenvalues --- 0.16146 0.16700 0.19878 0.21596 0.22082 Eigenvalues --- 0.22712 0.23014 0.23067 0.23695 0.23809 Eigenvalues --- 0.23926 0.24330 0.24770 0.24912 0.25018 Eigenvalues --- 0.25155 0.25714 0.25867 0.26026 0.27029 Eigenvalues --- 0.28531 0.29565 0.33061 0.34085 0.34738 Eigenvalues --- 0.34919 0.35396 0.35535 0.35783 0.35851 Eigenvalues --- 0.35877 0.35931 0.35953 0.36151 0.36305 Eigenvalues --- 0.36442 0.36468 0.36817 0.38261 0.40863 Eigenvalues --- 0.41275 0.41383 0.42044 0.42376 0.42968 Eigenvalues --- 0.44035 0.45405 0.45705 0.46249 0.46564 Eigenvalues --- 0.46906 0.47135 0.47564 0.47742 0.50102 Eigenvalues --- 0.50316 0.52134 0.52223 0.52585 0.53557 Eigenvalues --- 0.53909 0.54902 0.55886 0.57265 0.57906 Eigenvalues --- 0.60756 0.67207 1.28883 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-3.50565635D-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= 8.71464435D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003259 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 3.33857 -0.00000 0.00000 -0.00000 -0.00000 3.33857 R2 3.16845 -0.00000 0.00000 0.00000 0.00000 3.16845 R3 2.54961 0.00000 0.00000 -0.00000 -0.00000 2.54961 R4 2.60348 0.00000 0.00000 0.00000 0.00000 2.60348 R5 1.82366 0.00000 0.00000 -0.00000 -0.00000 1.82366 R6 2.66043 -0.00000 0.00000 -0.00000 -0.00000 2.66043 R7 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R8 2.49036 0.00000 0.00000 -0.00000 -0.00000 2.49036 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48893 0.00000 0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 -0.00000 0.00000 0.00000 0.00000 2.53972 R12 2.71945 0.00000 0.00000 -0.00000 -0.00000 2.71945 R13 2.53348 -0.00000 0.00000 -0.00000 -0.00000 2.53348 R14 2.51833 -0.00000 0.00000 0.00000 0.00000 2.51833 R15 2.19015 -0.00000 0.00000 0.00000 0.00000 2.19015 R16 2.03587 -0.00000 0.00000 -0.00000 -0.00000 2.03587 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92227 0.00000 0.00000 -0.00000 -0.00000 2.92227 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05588 0.00000 0.00000 -0.00000 -0.00000 2.05588 R21 2.93882 -0.00000 0.00000 0.00000 0.00000 2.93882 R22 2.78266 -0.00000 0.00000 0.00000 0.00000 2.78266 R23 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R24 2.62786 0.00000 0.00000 0.00000 0.00000 2.62786 R25 2.61310 0.00000 0.00000 -0.00000 -0.00000 2.61310 R26 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R27 2.63003 -0.00000 0.00000 0.00000 0.00000 2.63003 R28 2.61775 0.00000 0.00000 -0.00000 -0.00000 2.61775 R29 2.05252 -0.00000 0.00000 -0.00000 -0.00000 2.05252 R30 2.58171 0.00000 0.00000 0.00000 0.00000 2.58171 R31 2.60113 0.00000 0.00000 0.00000 0.00000 2.60113 R32 2.04223 0.00000 0.00000 0.00000 0.00000 2.04223 R33 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R34 2.03616 -0.00000 0.00000 -0.00000 -0.00000 2.03616 R35 2.77325 0.00000 0.00000 0.00000 0.00000 2.77325 R36 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R37 2.64207 0.00000 0.00000 0.00000 0.00000 2.64207 R38 2.61230 0.00000 0.00000 -0.00000 -0.00000 2.61230 R39 2.04110 -0.00000 0.00000 -0.00000 -0.00000 2.04110 R40 2.64058 0.00000 0.00000 -0.00000 -0.00000 2.64058 R41 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R42 2.64229 0.00000 0.00000 0.00000 0.00000 2.64229 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61004 0.00000 0.00000 -0.00000 -0.00000 2.61004 R45 2.04086 0.00000 0.00000 0.00000 0.00000 2.04086 R46 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 A1 1.55281 -0.00000 0.00000 0.00000 0.00000 1.55281 A2 1.90712 0.00000 0.00000 0.00000 0.00000 1.90712 A3 1.78887 -0.00000 0.00000 -0.00000 -0.00000 1.78887 A4 1.78510 -0.00000 0.00000 -0.00000 -0.00000 1.78510 A5 1.91589 -0.00000 0.00000 -0.00000 -0.00000 1.91589 A6 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A7 2.25339 0.00000 0.00000 -0.00000 -0.00000 2.25339 A8 1.95723 -0.00000 0.00000 0.00000 0.00000 1.95723 A9 2.01034 0.00000 0.00000 0.00000 0.00000 2.01034 A10 2.15090 -0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 -0.00000 0.00000 -0.00000 -0.00000 2.12192 A12 1.92446 0.00000 0.00000 0.00000 0.00000 1.92446 A13 2.21970 -0.00000 0.00000 -0.00000 -0.00000 2.21970 A14 2.13902 0.00000 0.00000 0.00000 0.00000 2.13902 A15 1.92989 0.00000 0.00000 -0.00000 -0.00000 1.92989 A16 1.87877 -0.00000 0.00000 0.00000 0.00000 1.87877 A17 1.91740 0.00000 0.00000 -0.00000 -0.00000 1.91740 A18 1.92798 -0.00000 0.00000 0.00000 0.00000 1.92798 A19 1.88826 0.00000 0.00000 -0.00000 -0.00000 1.88826 A20 1.92181 -0.00000 0.00000 0.00000 0.00000 1.92181 A21 1.83125 0.00000 0.00000 0.00000 0.00000 1.83125 A22 1.95281 -0.00000 0.00000 -0.00000 -0.00000 1.95281 A23 1.95658 0.00000 0.00000 0.00000 0.00000 1.95658 A24 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A25 1.94803 0.00000 0.00000 0.00000 0.00000 1.94803 A26 1.85764 -0.00000 0.00000 -0.00000 -0.00000 1.85764 A27 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A28 2.12566 0.00000 0.00000 0.00000 0.00000 2.12566 A29 2.06198 -0.00000 0.00000 0.00000 0.00000 2.06198 A30 2.06487 0.00000 0.00000 -0.00000 -0.00000 2.06487 A31 2.13967 0.00000 0.00000 0.00000 0.00000 2.13967 A32 2.07712 -0.00000 0.00000 -0.00000 -0.00000 2.07712 A33 2.06157 -0.00000 0.00000 -0.00000 -0.00000 2.06157 A34 2.08879 -0.00000 0.00000 -0.00000 -0.00000 2.08879 A35 2.13195 0.00000 0.00000 0.00000 0.00000 2.13195 A36 2.08780 0.00000 0.00000 0.00000 0.00000 2.08780 A37 2.05453 -0.00000 0.00000 -0.00000 -0.00000 2.05453 A38 2.14004 -0.00000 0.00000 -0.00000 -0.00000 2.14004 A39 2.05210 -0.00000 0.00000 -0.00000 -0.00000 2.05210 A40 2.03362 -0.00000 0.00000 -0.00000 -0.00000 2.03362 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.16342 0.00000 0.00000 0.00000 0.00000 2.16342 A43 2.22609 0.00000 0.00000 0.00000 0.00000 2.22609 A44 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 A45 2.01429 -0.00000 0.00000 0.00000 0.00000 2.01429 A46 1.96825 0.00000 0.00000 -0.00000 -0.00000 1.96825 A47 2.19335 0.00000 0.00000 0.00000 0.00000 2.19335 A48 2.12024 -0.00000 0.00000 0.00000 0.00000 2.12024 A49 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A50 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10017 A51 2.22961 0.00000 0.00000 0.00000 0.00000 2.22961 A52 1.99306 -0.00000 0.00000 -0.00000 -0.00000 1.99306 A53 2.10157 -0.00000 0.00000 -0.00000 -0.00000 2.10157 A54 2.18851 0.00000 0.00000 0.00000 0.00000 2.18851 A55 2.12087 0.00000 0.00000 0.00000 0.00000 2.12087 A56 2.07865 -0.00000 0.00000 -0.00000 -0.00000 2.07865 A57 2.08366 -0.00000 0.00000 -0.00000 -0.00000 2.08366 A58 2.10324 0.00000 0.00000 0.00000 0.00000 2.10324 A59 2.10828 0.00000 0.00000 0.00000 0.00000 2.10828 A60 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07165 A61 2.08848 0.00000 0.00000 0.00000 0.00000 2.08848 A62 2.09983 -0.00000 0.00000 -0.00000 -0.00000 2.09983 A63 2.09488 0.00000 0.00000 0.00000 0.00000 2.09488 A64 2.09907 -0.00000 0.00000 -0.00000 -0.00000 2.09907 A65 2.09150 0.00000 0.00000 0.00000 0.00000 2.09150 A66 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A67 2.08761 0.00000 0.00000 0.00000 0.00000 2.08761 A68 2.09416 -0.00000 0.00000 -0.00000 -0.00000 2.09416 A69 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A70 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A71 2.07958 0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A73 3.14200 0.00000 0.00000 -0.00000 -0.00000 3.14200 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00594 0.00000 0.00000 0.00000 0.00000 -0.00594 D2 3.08046 0.00000 0.00000 0.00000 0.00000 3.08046 D3 0.00231 -0.00000 0.00000 0.00000 0.00000 0.00231 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13792 D5 -2.84931 -0.00000 0.00000 0.00000 0.00000 -2.84931 D6 -0.76889 0.00000 0.00000 0.00000 0.00000 -0.76889 D7 1.31659 -0.00000 0.00000 -0.00000 -0.00000 1.31659 D8 0.00314 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0.00000 -0.00000 -0.00000 0.00804 D27 -3.08098 -0.00000 0.00000 -0.00000 -0.00000 -3.08098 D28 -0.00635 0.00000 0.00000 0.00000 0.00000 -0.00634 D29 -3.13879 0.00000 0.00000 0.00000 0.00000 -3.13879 D30 1.21141 0.00000 0.00000 0.00000 0.00000 1.21141 D31 -0.89141 0.00000 0.00000 0.00000 0.00000 -0.89141 D32 -2.94889 0.00000 0.00000 0.00000 0.00000 -2.94889 D33 -2.99383 -0.00000 0.00000 0.00000 0.00000 -2.99383 D34 1.18653 0.00000 0.00000 0.00000 0.00000 1.18653 D35 -0.87095 0.00000 0.00000 0.00000 0.00000 -0.87095 D36 -0.88908 -0.00000 0.00000 0.00000 0.00000 -0.88908 D37 -2.99190 0.00000 0.00000 0.00000 0.00000 -2.99190 D38 1.23380 0.00000 0.00000 0.00000 0.00000 1.23380 D39 -0.06905 -0.00000 0.00000 0.00000 0.00000 -0.06905 D40 -3.12420 -0.00000 0.00000 0.00000 0.00000 -3.12420 D41 1.95869 -0.00000 0.00000 0.00000 0.00000 1.95869 D42 -1.09646 -0.00000 0.00000 0.00000 0.00000 -1.09646 D43 -2.21183 0.00000 0.00000 0.00000 0.00000 -2.21183 D44 1.01621 -0.00000 0.00000 0.00000 0.00000 1.01622 D45 0.10711 -0.00000 0.00000 -0.00000 -0.00000 0.10710 D46 -3.02570 -0.00000 0.00000 -0.00000 -0.00000 -3.02571 D47 -1.94156 -0.00000 0.00000 -0.00001 -0.00001 -1.94156 D48 1.20882 -0.00000 0.00000 -0.00000 -0.00000 1.20882 D49 2.24751 -0.00000 0.00000 -0.00001 -0.00001 2.24751 D50 -0.88530 -0.00000 0.00000 -0.00000 -0.00000 -0.88530 D51 -3.08673 -0.00000 0.00000 -0.00000 -0.00000 -3.08673 D52 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D53 -0.02846 -0.00000 0.00000 0.00000 0.00000 -0.02846 D54 3.05321 0.00000 0.00000 -0.00000 -0.00000 3.05321 D55 0.03888 0.00000 0.00000 0.00000 0.00000 0.03888 D56 3.13427 0.00000 0.00000 0.00000 0.00000 3.13427 D57 -3.01772 -0.00000 0.00000 0.00000 0.00000 -3.01772 D58 0.07767 0.00000 0.00000 0.00000 0.00000 0.07767 D59 3.13592 0.00000 0.00000 0.00000 0.00000 3.13592 D60 -0.05089 -0.00000 0.00000 -0.00000 -0.00000 -0.05089 D61 0.05206 -0.00000 0.00000 0.00000 0.00000 0.05206 D62 -3.13475 -0.00000 0.00000 -0.00000 -0.00000 -3.13475 D63 -3.10158 0.00000 0.00000 -0.00000 -0.00000 -3.10158 D64 0.08206 0.00000 0.00000 0.00000 0.00000 0.08206 D65 0.08592 0.00000 0.00000 0.00000 0.00000 0.08592 D66 -3.01363 0.00000 0.00000 0.00000 0.00000 -3.01363 D67 -0.03782 -0.00000 0.00000 -0.00000 -0.00000 -0.03782 D68 3.05958 -0.00000 0.00000 -0.00000 -0.00000 3.05958 D69 3.05048 0.00000 0.00000 -0.00000 -0.00000 3.05048 D70 -0.04363 -0.00000 0.00000 -0.00000 -0.00000 -0.04363 D71 0.08517 -0.00000 0.00000 0.00000 0.00000 0.08518 D72 -3.11610 0.00000 0.00000 0.00000 0.00000 -3.11610 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01683 -0.00000 0.00000 0.00000 0.00000 0.01683 D75 0.00174 0.00000 0.00000 -0.00000 -0.00000 0.00174 D76 3.13365 -0.00000 0.00000 0.00000 0.00000 3.13365 D77 -3.13332 0.00000 0.00000 -0.00001 -0.00001 -3.13333 D78 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D79 -3.08870 -0.00000 0.00000 -0.00005 -0.00005 -3.08875 D80 0.05394 -0.00000 0.00000 -0.00005 -0.00005 0.05390 D81 0.06313 -0.00000 0.00000 -0.00005 -0.00005 0.06308 D82 -3.07741 -0.00000 0.00000 -0.00005 -0.00005 -3.07746 D83 -3.13849 0.00000 0.00000 0.00000 0.00000 -3.13849 D84 0.00762 -0.00000 0.00000 -0.00000 -0.00000 0.00762 D85 0.00205 0.00000 0.00000 -0.00000 -0.00000 0.00205 D86 -3.13503 -0.00000 0.00000 -0.00000 -0.00000 -3.13503 D87 3.13865 0.00000 0.00000 -0.00000 -0.00000 3.13865 D88 -0.00152 -0.00000 0.00000 -0.00000 -0.00000 -0.00152 D89 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D90 3.14110 -0.00000 0.00000 0.00000 0.00000 3.14110 D91 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13655 0.00000 0.00000 0.00000 0.00000 3.13655 D94 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00379 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14090 0.00000 0.00000 -0.00000 -0.00000 3.14090 D97 3.13939 0.00000 0.00000 0.00000 0.00000 3.13939 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00193 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D106 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-5.007469D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232997 5.345029 7.761934 2 9 0 -0.190512 7.364947 1.404126 3 9 0 2.984918 10.101591 4.850506 4 8 0 2.750461 5.900375 5.089310 5 1 0 1.807522 5.708601 5.015879 6 7 0 4.881588 6.221712 1.538577 7 7 0 4.823720 8.230833 2.567273 8 7 0 4.701907 7.230230 3.467401 9 7 0 1.897492 7.717778 8.766772 10 7 0 -0.126130 9.166922 15.928867 11 6 0 4.932420 7.573724 1.431008 12 6 0 4.726902 6.044484 2.835252 13 6 0 4.432870 7.515269 4.852066 14 6 0 2.936215 7.293472 5.171724 15 6 0 2.054724 8.057728 4.143426 16 6 0 1.276309 7.346428 3.231461 17 6 0 0.556276 8.057438 2.289052 18 6 0 0.540319 9.448880 2.264300 19 6 0 1.343753 10.158559 3.141667 20 6 0 2.091767 9.443498 4.033643 21 6 0 2.580972 7.822246 6.499324 22 6 0 2.227456 7.106035 7.620356 23 6 0 1.797236 5.503446 9.373220 24 6 0 1.660103 6.849269 9.749259 25 6 0 1.279790 7.324116 11.084756 26 6 0 1.086433 6.437879 12.147340 27 6 0 0.724761 6.907747 13.396084 28 6 0 0.552445 8.280027 13.595319 29 6 0 0.745439 9.175295 12.538754 30 6 0 1.106542 8.695446 11.294972 31 6 0 0.178039 8.769365 14.883565 32 1 0 5.059800 8.087038 0.492427 33 1 0 4.632995 5.108154 3.356885 34 1 0 1.257850 6.267783 3.199762 35 1 0 -0.142558 9.934016 1.572897 36 1 0 2.587622 8.896363 6.618275 37 1 0 1.651096 4.629204 9.985859 38 1 0 1.220027 5.374654 12.011954 39 1 0 0.576699 6.220010 14.215262 40 1 0 0.611379 10.235038 12.697900 41 1 0 1.257382 9.376962 10.471298 42 1 0 4.710498 8.546198 5.035050 43 1 0 5.017473 6.852212 5.486240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097547 0.000000 3 F 5.627315 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802504 4.447514 4.551040 0.965040 0.000000 6 N 6.820101 5.201083 5.442398 4.153633 4.669561 7 N 6.482608 5.219692 3.477654 4.011247 4.631930 8 N 5.300237 5.311404 3.620186 2.864829 3.618094 9 N 2.598499 7.661122 4.711920 4.189777 4.256064 10 N 9.320469 14.636234 11.544795 11.680800 11.610008 11 C 7.234265 5.127255 4.677162 4.576485 5.108324 12 C 5.566057 5.288923 4.853439 3.001310 3.659335 13 C 4.244610 5.769449 2.964056 2.344071 3.191134 14 C 3.316644 4.896562 2.826851 1.407840 1.951935 15 C 4.525938 3.608988 2.354272 2.456200 2.518072 16 C 5.044406 2.343300 3.623751 2.777732 2.479680 17 C 6.334113 1.349196 4.078959 4.160386 3.810281 18 C 7.066168 2.369977 3.618087 5.045522 4.813178 19 C 6.731098 3.630053 2.369978 4.889199 4.850761 20 C 5.542341 4.055062 1.377705 3.755267 3.872343 21 C 2.802119 5.818185 2.842038 2.389656 2.695613 22 C 1.766696 6.674962 4.149599 2.851902 2.985376 23 C 1.676672 8.421567 6.558084 4.406595 4.362180 24 C 2.557422 8.563407 6.027479 4.878976 4.871113 25 C 3.983282 9.791733 7.034749 6.335241 6.302353 26 C 4.662695 10.858485 8.382769 7.271430 7.204828 27 C 6.038254 12.035523 9.398715 8.609341 8.534527 28 C 6.742911 12.248042 9.257795 9.101989 9.044016 29 C 6.300935 11.319598 8.061169 8.380898 8.351026 30 C 4.997655 10.063867 6.858329 7.001795 6.988535 31 C 8.164959 13.557415 10.503126 10.525013 10.459193 32 H 8.267718 5.377582 5.230336 5.589801 6.057714 33 H 5.022007 5.672089 5.466395 2.678217 3.331080 34 H 4.755607 2.554570 4.517278 2.435830 1.978157 35 H 8.062645 2.575053 4.533422 6.083172 5.788875 36 H 3.747757 6.103328 2.176103 3.367521 3.652130 37 H 2.407666 9.193581 7.622200 5.176936 5.088247 38 H 4.369171 10.884709 8.760428 7.109263 7.028637 39 H 6.719699 12.885057 10.419445 9.386714 9.295435 40 H 7.134816 11.680315 8.199578 9.014190 8.996268 41 H 4.954691 9.399904 5.924758 6.578885 6.597054 42 H 4.880716 6.212798 2.330436 3.293185 4.059507 43 H 3.899190 6.636991 3.885086 2.490560 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961774 6.874577 6.015462 0.000000 10 N 15.518761 14.279686 13.503660 7.582260 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781474 14.308888 13 C 3.585227 2.425917 1.439071 4.668412 12.091648 14 C 4.258275 3.350296 2.454870 3.766078 11.340365 15 C 4.259971 3.190856 2.854705 4.638493 12.036737 16 C 4.138706 3.715837 3.435680 5.582422 12.903687 17 C 4.758301 4.280018 4.388512 6.623826 13.701867 18 C 5.457830 4.463514 4.867102 6.864457 13.683714 19 C 5.530365 4.019481 4.467484 6.156772 12.909546 20 C 4.938457 3.329318 3.468719 5.041663 12.103384 21 C 5.697680 4.545095 3.747187 2.370522 9.902163 22 C 6.694362 5.791321 4.835843 1.340661 8.877948 23 C 8.450490 7.932160 6.804234 2.298064 7.752218 24 C 8.842347 7.968570 6.989953 1.332645 6.837375 25 C 10.262445 9.269794 8.351275 2.430962 5.370098 26 C 11.269241 10.438375 9.436144 3.704619 4.818498 27 C 12.583733 11.653976 10.700488 4.843757 3.498982 28 C 12.974713 11.826411 10.995219 5.043822 2.586985 29 C 12.117562 10.814565 10.085950 4.204693 3.500366 30 C 10.749771 9.497684 8.737527 2.823692 4.818168 31 C 14.377156 13.174347 12.375909 6.440304 1.158976 32 H 2.146073 2.093179 3.116517 8.865739 16.320039 33 H 2.146638 3.226606 2.126069 6.599999 14.041994 34 H 3.986620 4.119349 3.586010 5.788197 13.128233 35 H 6.246953 5.343551 5.862461 7.799061 14.376459 36 H 6.182182 4.674792 4.144178 2.545855 9.701792 37 H 9.183068 8.835874 7.652652 3.329590 7.685620 38 H 11.127271 10.504587 9.411485 4.059605 5.615660 39 H 13.387696 12.560105 11.556574 5.802917 3.480617 40 H 12.604442 11.153037 10.533917 4.841948 3.481945 41 H 10.143174 8.746769 8.094923 2.463340 5.634117 42 H 4.202122 2.490421 2.046795 4.746054 11.935389 43 H 4.000006 3.233961 2.078026 4.609269 11.868570 11 12 13 14 15 11 C 0.000000 12 C 2.086316 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249275 3.197754 1.546399 0.000000 15 C 3.984044 3.592354 2.540081 1.555157 0.000000 16 C 4.081722 3.709264 3.552288 2.553961 1.394116 17 C 4.485628 4.663094 4.678778 3.815436 2.384124 18 C 4.847797 5.426175 5.058393 4.340417 2.785649 19 C 4.741968 5.335279 4.410792 3.855618 2.433616 20 C 4.282414 4.464680 3.141439 2.575060 1.390604 21 C 5.592755 4.603355 2.497443 1.472522 2.425416 22 C 6.770790 5.501940 3.562970 2.556026 3.608961 23 C 8.786022 7.184754 5.606678 4.706807 5.825926 24 C 8.968066 7.606341 5.666947 4.772798 5.748171 25 C 10.324672 9.031852 6.987479 6.140735 7.022875 26 C 11.442095 10.006136 8.098175 7.267252 8.223390 27 C 12.700826 11.326673 9.333777 8.525222 9.418224 28 C 12.948108 11.755968 9.596198 8.809801 9.573115 29 C 11.978225 10.945866 8.685506 7.912894 8.569990 30 C 10.639239 9.576088 7.346313 6.542736 7.242261 31 C 14.317996 13.163547 10.968469 10.203217 10.926068 32 H 1.077335 3.125969 4.441443 5.199537 4.728756 33 H 3.142880 1.075933 2.840743 3.308824 3.995762 34 H 4.282108 3.495290 3.790394 2.785244 2.174722 35 H 5.598796 6.358746 6.126812 5.422442 3.867315 36 H 5.844245 5.198172 2.903765 2.187073 2.666865 37 H 9.624072 7.911686 6.513330 5.650287 6.786141 38 H 11.426907 9.846761 8.134408 7.308618 8.355199 39 H 13.573577 12.114438 10.208682 9.407720 10.344257 40 H 12.357057 11.479115 9.141009 8.408388 8.944437 41 H 9.923931 9.025085 6.717543 5.936740 6.512917 42 H 3.739529 3.331358 1.083224 2.176254 2.843718 43 H 4.119797 2.786502 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550701 4.677723 4.974498 4.273514 2.991214 22 C 4.497207 5.667523 6.084628 5.491583 4.283300 23 C 6.433441 7.632057 8.226971 7.791533 6.642428 24 C 6.547989 7.637591 8.002281 7.396739 6.291632 25 C 7.853327 8.855825 9.102850 8.433908 7.407380 26 C 8.964062 10.004493 10.345958 9.747401 8.710713 27 C 10.189024 11.167646 11.419632 10.775156 9.795614 28 C 10.430970 11.308458 11.391152 10.650534 9.754426 29 C 9.500120 10.312215 10.280143 9.467314 8.615188 30 C 8.177339 9.045244 9.079720 8.286939 7.365946 31 C 11.789931 12.620287 12.642739 11.881116 11.038008 32 H 4.729230 4.848759 5.041811 5.011853 4.815538 33 H 4.036452 5.143751 6.065117 6.030922 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948715 4.855135 4.842915 3.902198 2.688039 37 H 7.290107 8.496602 9.169818 8.804043 7.668147 38 H 8.999340 10.108052 10.586694 10.078841 8.998270 39 H 11.063550 12.066939 12.379516 11.778159 10.786643 40 H 9.919660 10.634335 10.463417 9.584561 8.825386 41 H 7.519219 8.317562 8.238578 7.371692 6.491843 42 H 4.060300 5.003694 5.087464 4.185640 2.943759 43 H 4.395974 5.619329 6.096597 5.470390 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404084 0.000000 25 C 4.792430 3.598290 2.551851 1.467539 0.000000 26 C 6.004182 4.716137 3.012333 2.499826 1.397100 27 C 7.200495 5.971301 4.393825 3.765318 2.413226 28 C 7.394432 6.315386 5.204328 4.250430 2.783114 29 C 6.455590 5.537947 4.960783 3.745437 2.413816 30 C 5.092609 4.157581 3.789334 2.470634 1.398124 31 C 8.773062 7.727935 6.606960 5.678414 4.211122 32 H 6.503654 7.732523 9.807536 9.938760 11.272442 33 H 4.631633 5.287281 6.662888 7.261681 8.710595 34 H 3.879963 4.602657 6.243936 6.587552 7.955466 35 H 6.012227 7.084223 9.178116 8.922900 9.965446 36 H 1.080704 2.083065 4.441432 3.854082 4.912416 37 H 4.818310 3.473108 1.077488 2.232654 2.933938 38 H 6.183200 4.826875 2.704195 2.736411 2.159554 39 H 8.131418 6.855860 5.044655 4.638417 3.393148 40 H 6.937089 6.179305 5.903196 4.610612 3.394477 41 H 4.466050 3.771739 4.062185 2.659465 2.142663 42 H 2.683857 3.863079 6.046913 5.865854 7.061316 43 H 2.811377 3.521799 5.224721 5.426349 6.748062 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785012 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423541 13.663369 13.857823 12.841808 11.519262 33 H 9.571749 10.922379 11.468967 10.768540 9.397753 34 H 8.950836 10.230284 10.611989 9.794538 8.452743 35 H 11.205010 12.235126 12.155548 11.027884 9.879932 36 H 6.234442 7.305035 7.293898 6.206732 4.909731 37 H 2.874396 4.204699 5.250119 5.291922 4.306349 38 H 1.080104 2.124024 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139423 1.079656 42 H 8.256121 9.406249 9.520423 8.510173 7.224777 43 H 7.745643 8.999782 9.366551 8.566501 7.241150 31 32 33 34 35 31 C 0.000000 32 H 15.211904 0.000000 33 H 12.888578 4.154640 0.000000 34 H 11.997298 5.009409 3.572258 0.000000 35 H 13.365369 5.625235 7.019791 4.248423 0.000000 36 H 8.610298 6.655275 5.400995 4.512644 5.829790 37 H 6.580148 10.663073 7.284532 6.992187 10.106243 38 H 4.566831 12.441880 9.307502 8.857417 11.472503 39 H 2.665477 14.556792 11.644489 11.036643 13.196233 40 H 2.667042 13.167229 11.389157 10.313664 11.154583 41 H 4.582822 10.756400 8.957251 7.908364 9.025059 42 H 10.843719 4.579112 3.826537 4.525510 6.120842 43 H 10.742686 5.144391 2.779158 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585174 2.201495 0.000000 39 H 8.301860 4.644658 2.446030 0.000000 40 H 6.531418 6.313600 4.946141 4.292323 0.000000 41 H 4.104424 4.788722 4.288762 4.944385 2.472119 42 H 2.671296 7.015218 8.421358 10.333235 8.852922 43 H 3.371087 6.043246 7.693420 9.814070 9.103033 41 42 43 41 H 0.000000 42 H 6.493610 0.000000 43 H 6.735238 1.779717 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): 0.3356619 0.0584123 0.0556087 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 2821.9893084331 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 = 2821.9541183082 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= 0.000049 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1971. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 3070 3047. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1397. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2894 1244. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.49D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001220 -0.000000241 -0.000000583 2 9 -0.000001732 0.000002891 0.000000619 3 9 0.000001009 -0.000000038 0.000000372 4 8 -0.000001599 0.000000044 -0.000000586 5 1 -0.000001766 0.000000715 -0.000000356 6 7 -0.000002418 -0.000000415 -0.000001146 7 7 -0.000000845 -0.000000654 -0.000000617 8 7 -0.000001228 -0.000000830 -0.000000854 9 7 0.000000630 -0.000000283 0.000000083 10 7 0.000003645 -0.000000759 0.000001055 11 6 -0.000001602 -0.000000395 -0.000000830 12 6 -0.000002200 -0.000000634 -0.000001063 13 6 -0.000000662 -0.000000966 -0.000000636 14 6 -0.000000713 -0.000000061 -0.000000253 15 6 -0.000000481 0.000000773 0.000000146 16 6 -0.000001245 0.000001499 0.000000157 17 6 -0.000001044 0.000002220 0.000000585 18 6 -0.000000129 0.000002189 0.000000954 19 6 0.000000581 0.000001388 0.000000901 20 6 0.000000380 0.000000827 0.000000458 21 6 0.000000043 -0.000000209 -0.000000123 22 6 -0.000000081 -0.000000206 -0.000000127 23 6 -0.000000633 -0.000000370 -0.000000417 24 6 0.000000300 -0.000000396 0.000000012 25 6 0.000001055 -0.000000454 0.000000192 26 6 0.000000778 -0.000000606 0.000000006 27 6 0.000001452 -0.000000658 0.000000258 28 6 0.000002398 -0.000000637 0.000000609 29 6 0.000002638 -0.000000477 0.000000816 30 6 0.000001992 -0.000000430 0.000000572 31 6 0.000003048 -0.000000689 0.000000891 32 1 -0.000001533 -0.000000279 -0.000000726 33 1 -0.000002644 -0.000000717 -0.000001326 34 1 -0.000001935 0.000001508 -0.000000057 35 1 -0.000000038 0.000002819 0.000001244 36 1 0.000000762 -0.000000186 0.000000208 37 1 -0.000001022 -0.000000439 -0.000000573 38 1 0.000000061 -0.000000666 -0.000000286 39 1 0.000001236 -0.000000790 0.000000126 40 1 0.000003384 -0.000000437 0.000001107 41 1 0.000002179 -0.000000295 0.000000700 42 1 0.000000080 -0.000001170 -0.000000502 43 1 -0.000000880 -0.000001487 -0.000001010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003645 RMS 0.000001160 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 0.000000017 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 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 73 DE= -5.00D-12 DEPred=-5.01D-12 R= 9.99D-01 Trust test= 9.99D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00088 0.00348 0.00511 0.00611 0.00975 Eigenvalues --- 0.01171 0.01349 0.01511 0.01620 0.01839 Eigenvalues --- 0.01870 0.01877 0.01961 0.02080 0.02118 Eigenvalues --- 0.02122 0.02145 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02233 0.02253 0.02257 0.02270 Eigenvalues --- 0.02320 0.02371 0.02478 0.02499 0.02507 Eigenvalues --- 0.02709 0.02863 0.03768 0.04687 0.05420 Eigenvalues --- 0.05555 0.06430 0.06511 0.07164 0.07383 Eigenvalues --- 0.07964 0.08360 0.09125 0.11947 0.12699 Eigenvalues --- 0.14244 0.15748 0.15888 0.15949 0.15977 Eigenvalues --- 0.16004 0.16007 0.16016 0.16064 0.16092 Eigenvalues --- 0.16146 0.16696 0.19902 0.21562 0.22078 Eigenvalues --- 0.22709 0.23014 0.23059 0.23699 0.23810 Eigenvalues --- 0.23917 0.24320 0.24771 0.24908 0.25016 Eigenvalues --- 0.25157 0.25711 0.25867 0.26020 0.27037 Eigenvalues --- 0.28531 0.29576 0.33060 0.34039 0.34732 Eigenvalues --- 0.34921 0.35397 0.35534 0.35782 0.35851 Eigenvalues --- 0.35878 0.35931 0.35953 0.36149 0.36306 Eigenvalues --- 0.36442 0.36466 0.36816 0.38267 0.40867 Eigenvalues --- 0.41277 0.41373 0.41975 0.42345 0.42968 Eigenvalues --- 0.44028 0.45394 0.45689 0.46248 0.46549 Eigenvalues --- 0.46905 0.47137 0.47563 0.47735 0.50111 Eigenvalues --- 0.50313 0.52059 0.52223 0.52581 0.53543 Eigenvalues --- 0.53936 0.54885 0.55879 0.57272 0.57903 Eigenvalues --- 0.60762 0.67156 1.28883 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-5.05760931D-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= 8.82102511D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003335 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 3.33857 -0.00000 0.00000 0.00000 0.00000 3.33857 R2 3.16845 -0.00000 0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 -0.00000 0.00000 0.00000 0.00000 2.54961 R4 2.60348 -0.00000 0.00000 0.00000 0.00000 2.60348 R5 1.82366 -0.00000 0.00000 0.00000 0.00000 1.82366 R6 2.66043 0.00000 0.00000 0.00000 0.00000 2.66043 R7 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R8 2.49036 0.00000 0.00000 0.00000 0.00000 2.49036 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48893 -0.00000 0.00000 0.00000 0.00000 2.48893 R11 2.53972 -0.00000 0.00000 -0.00000 -0.00000 2.53972 R12 2.71945 0.00000 0.00000 0.00000 0.00000 2.71945 R13 2.53348 0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.51833 0.00000 0.00000 -0.00000 -0.00000 2.51833 R15 2.19015 -0.00000 0.00000 -0.00000 -0.00000 2.19015 R16 2.03587 0.00000 0.00000 0.00000 0.00000 2.03587 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92227 -0.00000 0.00000 0.00000 0.00000 2.92227 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05588 0.00000 0.00000 0.00000 0.00000 2.05588 R21 2.93882 0.00000 0.00000 -0.00000 -0.00000 2.93882 R22 2.78266 -0.00000 0.00000 -0.00000 -0.00000 2.78266 R23 2.63450 0.00000 0.00000 -0.00000 -0.00000 2.63450 R24 2.62786 -0.00000 0.00000 -0.00000 -0.00000 2.62786 R25 2.61310 0.00000 0.00000 0.00000 0.00000 2.61310 R26 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R27 2.63003 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R28 2.61775 -0.00000 0.00000 -0.00000 -0.00000 2.61775 R29 2.05252 0.00000 0.00000 0.00000 0.00000 2.05252 R30 2.58171 -0.00000 0.00000 -0.00000 -0.00000 2.58171 R31 2.60113 0.00000 0.00000 -0.00000 -0.00000 2.60113 R32 2.04223 0.00000 0.00000 0.00000 0.00000 2.04223 R33 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R34 2.03616 0.00000 0.00000 0.00000 0.00000 2.03616 R35 2.77325 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1.85764 A27 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A28 2.12566 -0.00000 0.00000 -0.00000 -0.00000 2.12566 A29 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 A30 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 A31 2.13967 -0.00000 0.00000 -0.00000 -0.00000 2.13967 A32 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A33 2.06157 0.00000 0.00000 0.00000 0.00000 2.06157 A34 2.08879 -0.00000 0.00000 0.00000 0.00000 2.08879 A35 2.13195 -0.00000 0.00000 -0.00000 -0.00000 2.13195 A36 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A37 2.05453 0.00000 0.00000 0.00000 0.00000 2.05453 A38 2.14004 0.00000 0.00000 0.00000 0.00000 2.14004 A39 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 A40 2.03362 -0.00000 0.00000 0.00000 0.00000 2.03362 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.16342 -0.00000 0.00000 -0.00000 -0.00000 2.16342 A43 2.22609 -0.00000 0.00000 -0.00000 -0.00000 2.22609 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01429 0.00000 0.00000 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2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A65 2.09150 -0.00000 0.00000 -0.00000 -0.00000 2.09150 A66 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A67 2.08761 -0.00000 0.00000 -0.00000 -0.00000 2.08761 A68 2.09416 -0.00000 0.00000 0.00000 0.00000 2.09416 A69 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A70 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A71 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A72 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A73 3.14200 0.00000 0.00000 0.00000 0.00000 3.14200 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00594 -0.00000 0.00000 -0.00000 -0.00000 -0.00594 D2 3.08046 -0.00000 0.00000 -0.00000 -0.00000 3.08046 D3 0.00231 0.00000 0.00000 -0.00000 -0.00000 0.00231 D4 3.13792 0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.84931 -0.00000 0.00000 -0.00000 -0.00000 -2.84931 D6 -0.76889 -0.00000 0.00000 -0.00000 -0.00000 -0.76889 D7 1.31659 0.00000 0.00000 0.00000 0.00000 1.31659 D8 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D9 3.13666 -0.00000 0.00000 -0.00000 -0.00000 3.13666 D10 -0.01124 -0.00000 0.00000 -0.00000 -0.00000 -0.01124 D11 3.13337 -0.00000 0.00000 -0.00000 -0.00000 3.13337 D12 -0.01275 -0.00000 0.00000 -0.00000 -0.00000 -0.01275 D13 -3.04142 -0.00000 0.00000 -0.00000 -0.00000 -3.04142 D14 0.00595 0.00000 0.00000 -0.00000 -0.00000 0.00595 D15 -3.12773 0.00000 0.00000 0.00000 0.00000 -3.12773 D16 0.01588 0.00000 0.00000 0.00000 0.00000 0.01589 D17 -3.12856 0.00000 0.00000 0.00000 0.00000 -3.12856 D18 3.03232 0.00000 0.00000 0.00000 0.00000 3.03233 D19 -0.11212 0.00000 0.00000 0.00000 0.00000 -0.11212 D20 1.76021 0.00000 0.00000 0.00000 0.00000 1.76021 D21 -0.34729 0.00000 0.00000 0.00000 0.00000 -0.34728 D22 -2.43999 0.00000 0.00000 0.00000 0.00000 -2.43999 D23 -1.24429 0.00000 0.00000 0.00000 0.00000 -1.24429 D24 2.93140 0.00000 0.00000 0.00000 0.00000 2.93140 D25 0.83869 0.00000 0.00000 0.00000 0.00000 0.83870 D26 0.00804 0.00000 0.00000 0.00000 0.00000 0.00804 D27 -3.08098 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0.10710 0.00000 0.00000 0.00000 0.00000 0.10711 D46 -3.02571 -0.00000 0.00000 0.00000 0.00000 -3.02570 D47 -1.94156 0.00000 0.00000 0.00001 0.00001 -1.94156 D48 1.20882 0.00000 0.00000 0.00000 0.00000 1.20882 D49 2.24751 0.00000 0.00000 0.00001 0.00001 2.24751 D50 -0.88530 0.00000 0.00000 0.00000 0.00000 -0.88530 D51 -3.08673 0.00000 0.00000 0.00000 0.00000 -3.08673 D52 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D53 -0.02846 -0.00000 0.00000 -0.00000 -0.00000 -0.02846 D54 3.05321 0.00000 0.00000 0.00000 0.00000 3.05321 D55 0.03888 -0.00000 0.00000 -0.00000 -0.00000 0.03888 D56 3.13427 0.00000 0.00000 -0.00000 -0.00000 3.13427 D57 -3.01772 -0.00000 0.00000 -0.00000 -0.00000 -3.01772 D58 0.07767 0.00000 0.00000 -0.00000 -0.00000 0.07767 D59 3.13592 -0.00000 0.00000 -0.00000 -0.00000 3.13592 D60 -0.05089 -0.00000 0.00000 0.00000 0.00000 -0.05089 D61 0.05206 -0.00000 0.00000 -0.00000 -0.00000 0.05206 D62 -3.13475 -0.00000 0.00000 0.00000 0.00000 -3.13475 D63 -3.10158 0.00000 0.00000 0.00000 0.00000 -3.10158 D64 0.08206 0.00000 0.00000 -0.00000 -0.00000 0.08206 D65 0.08592 0.00000 0.00000 -0.00000 -0.00000 0.08592 D66 -3.01363 0.00000 0.00000 -0.00000 -0.00000 -3.01363 D67 -0.03782 -0.00000 0.00000 0.00000 0.00000 -0.03782 D68 3.05958 0.00000 0.00000 0.00000 0.00000 3.05958 D69 3.05048 0.00000 0.00000 0.00000 0.00000 3.05048 D70 -0.04363 -0.00000 0.00000 0.00000 0.00000 -0.04363 D71 0.08518 0.00000 0.00000 -0.00000 -0.00000 0.08517 D72 -3.11610 -0.00000 0.00000 -0.00000 -0.00000 -3.11610 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01683 0.00000 0.00000 -0.00000 -0.00000 0.01683 D75 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00174 D76 3.13365 0.00000 0.00000 -0.00000 -0.00000 3.13365 D77 -3.13333 -0.00000 0.00000 0.00001 0.00001 -3.13332 D78 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D79 -3.08875 0.00000 0.00000 0.00005 0.00005 -3.08870 D80 0.05390 0.00000 0.00000 0.00005 0.00005 0.05395 D81 0.06308 0.00000 0.00000 0.00005 0.00005 0.06313 D82 -3.07746 0.00000 0.00000 0.00005 0.00005 -3.07741 D83 -3.13849 -0.00000 0.00000 -0.00000 -0.00000 -3.13849 D84 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D85 0.00205 -0.00000 0.00000 0.00000 0.00000 0.00205 D86 -3.13503 0.00000 0.00000 0.00000 0.00000 -3.13503 D87 3.13865 -0.00000 0.00000 0.00000 0.00000 3.13865 D88 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D89 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D90 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D91 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D94 -0.00379 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D97 3.13939 -0.00000 0.00000 -0.00000 -0.00000 3.13939 D98 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D106 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 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 0.000033 0.000004 NO Predicted change in Energy=-5.506265D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232975 5.345030 7.761929 2 9 0 -0.190500 7.364971 1.404108 3 9 0 2.984926 10.101591 4.850510 4 8 0 2.750442 5.900376 5.089307 5 1 0 1.807503 5.708608 5.015873 6 7 0 4.881588 6.221699 1.538584 7 7 0 4.823730 8.230820 2.567281 8 7 0 4.701905 7.230218 3.467407 9 7 0 1.897484 7.717779 8.766771 10 7 0 -0.126111 9.166916 15.928876 11 6 0 4.932432 7.573711 1.431016 12 6 0 4.726894 6.044472 2.835259 13 6 0 4.432863 7.515260 4.852072 14 6 0 2.936205 7.293472 5.171723 15 6 0 2.054724 8.057735 4.143421 16 6 0 1.276309 7.346441 3.231451 17 6 0 0.556287 8.057456 2.289039 18 6 0 0.540339 9.448898 2.264288 19 6 0 1.343772 10.158571 3.141661 20 6 0 2.091777 9.443504 4.033640 21 6 0 2.580961 7.822247 6.499323 22 6 0 2.227443 7.106036 7.620354 23 6 0 1.797219 5.503447 9.373218 24 6 0 1.660095 6.849270 9.749258 25 6 0 1.279788 7.324117 11.084757 26 6 0 1.086490 6.437883 12.147355 27 6 0 0.724823 6.907749 13.396101 28 6 0 0.552452 8.280024 13.595323 29 6 0 0.745387 9.175289 12.538745 30 6 0 1.106486 8.695441 11.294961 31 6 0 0.178053 8.769360 14.883572 32 1 0 5.059821 8.087023 0.492435 33 1 0 4.632975 5.108143 3.356891 34 1 0 1.257844 6.267795 3.199751 35 1 0 -0.142531 9.934039 1.572881 36 1 0 2.587617 8.896363 6.618275 37 1 0 1.651072 4.629206 9.985855 38 1 0 1.220130 5.374662 12.011978 39 1 0 0.576808 6.220015 14.215289 40 1 0 0.611285 10.235028 12.697882 41 1 0 1.257280 9.376954 10.471276 42 1 0 4.710497 8.546186 5.035056 43 1 0 5.017459 6.852199 5.486249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097555 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214524 0.000000 5 H 2.802506 4.447516 4.551040 0.965040 0.000000 6 N 6.820097 5.201080 5.442402 4.153632 4.669561 7 N 6.482605 5.219691 3.477660 4.011248 4.631931 8 N 5.300233 5.311402 3.620189 2.864829 3.618094 9 N 2.598499 7.661133 4.711920 4.189777 4.256066 10 N 9.320467 14.636257 11.544798 11.680800 11.610012 11 C 7.234263 5.127254 4.677168 4.576486 5.108326 12 C 5.566051 5.288920 4.853442 3.001309 3.659334 13 C 4.244606 5.769448 2.964057 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407841 1.951935 15 C 4.525941 3.608988 2.354272 2.456200 2.518072 16 C 5.044412 2.343300 3.623751 2.777732 2.479682 17 C 6.334119 1.349196 4.078959 4.160386 3.810282 18 C 7.066174 2.369977 3.618088 5.045523 4.813179 19 C 6.731102 3.630053 2.369978 4.889199 4.850761 20 C 5.542343 4.055062 1.377705 3.755267 3.872343 21 C 2.802119 5.818188 2.842038 2.389656 2.695613 22 C 1.766697 6.674969 4.149598 2.851902 2.985377 23 C 1.676672 8.421580 6.558084 4.406595 4.362184 24 C 2.557422 8.563421 6.027479 4.878976 4.871116 25 C 3.983281 9.791750 7.034749 6.335241 6.302356 26 C 4.662694 10.858524 8.382766 7.271430 7.204841 27 C 6.038253 12.035562 9.398713 8.609341 8.534539 28 C 6.742910 12.248063 9.257797 9.101989 9.044020 29 C 6.300935 11.319598 8.061175 8.380897 8.351022 30 C 4.997654 10.063862 6.858334 7.001795 6.988530 31 C 8.164958 13.557437 10.503129 10.525013 10.459197 32 H 8.267716 5.377581 5.230342 5.589802 6.057716 33 H 5.022000 5.672085 5.466396 2.678214 3.331077 34 H 4.755612 2.554570 4.517278 2.435830 1.978159 35 H 8.062652 2.575053 4.533422 6.083172 5.788877 36 H 3.747757 6.103330 2.176102 3.367520 3.652130 37 H 2.407667 9.193595 7.622200 5.176937 5.088251 38 H 4.369170 10.884765 8.760421 7.109262 7.028656 39 H 6.719698 12.885110 10.419441 9.386715 9.295451 40 H 7.134815 11.680300 8.199587 9.014189 8.996258 41 H 4.954690 9.399877 5.924768 6.578884 6.597039 42 H 4.880713 6.212795 2.330436 3.293185 4.059507 43 H 3.899184 6.636991 3.885086 2.490561 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961772 6.874577 6.015459 0.000000 10 N 15.518758 14.279686 13.503656 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781471 14.308882 13 C 3.585227 2.425917 1.439071 4.668408 12.091642 14 C 4.258276 3.350298 2.454870 3.766078 11.340366 15 C 4.259972 3.190857 2.854705 4.638497 12.036746 16 C 4.138705 3.715837 3.435678 5.582429 12.903701 17 C 4.758300 4.280018 4.388510 6.623836 13.701887 18 C 5.457830 4.463515 4.867101 6.864467 13.683736 19 C 5.530367 4.019483 4.467484 6.156779 12.909562 20 C 4.938459 3.329321 3.468720 5.041667 12.103395 21 C 5.697680 4.545096 3.747187 2.370522 9.902164 22 C 6.694361 5.791321 4.835840 1.340661 8.877948 23 C 8.450485 7.932157 6.804229 2.298064 7.752217 24 C 8.842343 7.968568 6.989948 1.332645 6.837374 25 C 10.262441 9.269792 8.351270 2.430962 5.370098 26 C 11.269229 10.438362 9.436128 3.704618 4.818498 27 C 12.583722 11.653965 10.700473 4.843756 3.498982 28 C 12.974709 11.826410 10.995214 5.043823 2.586985 29 C 12.117566 10.814574 10.085956 4.204695 3.500366 30 C 10.749776 9.497694 8.737535 2.823694 4.818168 31 C 14.377153 13.174346 12.375905 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865740 16.320041 33 H 2.146638 3.226606 2.126069 6.599993 14.041985 34 H 3.986618 4.119348 3.586008 5.788204 13.128246 35 H 6.246953 5.343551 5.862460 7.799072 14.376486 36 H 6.182183 4.674795 4.144179 2.545855 9.701794 37 H 9.183063 8.835872 7.652647 3.329589 7.685615 38 H 11.127251 10.504564 9.411457 4.059602 5.615661 39 H 13.387680 12.560087 11.556552 5.802916 3.480617 40 H 12.604452 11.153054 10.533931 4.841950 3.481944 41 H 10.143186 8.746790 8.094942 2.463343 5.634118 42 H 4.202122 2.490420 2.046795 4.746051 11.935384 43 H 4.000006 3.233960 2.078026 4.609262 11.868559 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249276 3.197754 1.546400 0.000000 15 C 3.984046 3.592354 2.540080 1.555157 0.000000 16 C 4.081722 3.709262 3.552286 2.553961 1.394116 17 C 4.485629 4.663092 4.678777 3.815436 2.384124 18 C 4.847799 5.426174 5.058392 4.340417 2.785649 19 C 4.741971 5.335279 4.410791 3.855618 2.433616 20 C 4.282418 4.464681 3.141439 2.575060 1.390604 21 C 5.592756 4.603354 2.497442 1.472522 2.425418 22 C 6.770790 5.501937 3.562967 2.556026 3.608965 23 C 8.786019 7.184748 5.606672 4.706807 5.825931 24 C 8.968064 7.606335 5.666941 4.772798 5.748176 25 C 10.324671 9.031846 6.987473 6.140734 7.022881 26 C 11.442085 10.006120 8.098155 7.267249 8.223403 27 C 12.700816 11.326658 9.333759 8.525220 9.418237 28 C 12.948107 11.755962 9.596192 8.809801 9.573123 29 C 11.978233 10.945869 8.685513 7.912897 8.569992 30 C 10.639247 9.576093 7.346322 6.542739 7.242262 31 C 14.317995 13.163541 10.968463 10.203218 10.926077 32 H 1.077335 3.125969 4.441443 5.199539 4.728759 33 H 3.142880 1.075933 2.840743 3.308823 3.995760 34 H 4.282106 3.495287 3.790392 2.785243 2.174722 35 H 5.598797 6.358744 6.126811 5.422442 3.867315 36 H 5.844247 5.198172 2.903766 2.187073 2.666866 37 H 9.624069 7.911680 6.513325 5.650287 6.786146 38 H 11.426888 9.846735 8.134376 7.308613 8.355215 39 H 13.573563 12.114418 10.208656 9.407718 10.344273 40 H 12.357070 11.479125 9.141025 8.408392 8.944435 41 H 9.923947 9.025099 6.717566 5.936745 6.512911 42 H 3.739528 3.331359 1.083224 2.176254 2.843717 43 H 4.119797 2.786503 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550703 4.677726 4.974500 4.273516 2.991215 22 C 4.497212 5.667529 6.084634 5.491588 4.283303 23 C 6.433449 7.632068 8.226981 7.791540 6.642432 24 C 6.547998 7.637602 8.002293 7.396747 6.291637 25 C 7.853338 8.855839 9.102865 8.433919 7.407387 26 C 8.964086 10.004525 10.345990 9.747422 8.710725 27 C 10.189047 11.167679 11.419664 10.775179 9.795626 28 C 10.430982 11.308475 11.391171 10.650549 9.754435 29 C 9.500121 10.312216 10.280145 9.467318 8.615192 30 C 8.177337 9.045241 9.079718 8.286939 7.365948 31 C 11.789945 12.620306 12.642759 11.881132 11.038018 32 H 4.729231 4.848761 5.041814 5.011858 4.815543 33 H 4.036449 5.143748 6.065114 6.030920 5.070605 34 H 1.079269 2.127079 3.392539 3.892157 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948716 4.855136 4.842917 3.902200 2.688040 37 H 7.290116 8.496613 9.169829 8.804050 7.668152 38 H 8.999373 10.108096 10.586736 10.078869 8.998284 39 H 11.063582 12.066982 12.379558 11.778188 10.786658 40 H 9.919652 10.634324 10.463408 9.584557 8.825387 41 H 7.519203 8.317540 8.238558 7.371680 6.491839 42 H 4.060298 5.003691 5.087461 4.185638 2.943757 43 H 4.395974 5.619328 6.096596 5.470389 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792431 3.598290 2.551850 1.467538 0.000000 26 C 6.004180 4.716136 3.012332 2.499826 1.397100 27 C 7.200493 5.971300 4.393824 3.765317 2.413226 28 C 7.394433 6.315386 5.204326 4.250429 2.783114 29 C 6.455593 5.537948 4.960781 3.745437 2.413816 30 C 5.092612 4.157582 3.789333 2.470633 1.398124 31 C 8.773063 7.727935 6.606959 5.678413 4.211122 32 H 6.503656 7.732524 9.807534 9.938759 11.272442 33 H 4.631630 5.287276 6.662880 7.261673 8.710586 34 H 3.879965 4.602662 6.243945 6.587561 7.955476 35 H 6.012230 7.084230 9.178128 8.922915 9.965464 36 H 1.080704 2.083065 4.441432 3.854081 4.912416 37 H 4.818310 3.473109 1.077488 2.232654 2.933936 38 H 6.183195 4.826872 2.704195 2.736410 2.159553 39 H 8.131416 6.855859 5.044654 4.638416 3.393148 40 H 6.937094 6.179307 5.903193 4.610612 3.394477 41 H 4.466056 3.771742 4.062183 2.659465 2.142663 42 H 2.683857 3.863076 6.046908 5.865849 7.061310 43 H 2.811375 3.521794 5.224711 5.426339 6.748050 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423533 13.663362 13.857824 12.841816 11.519271 33 H 9.571730 10.922361 11.468958 10.768541 9.397755 34 H 8.950861 10.230308 10.612001 9.794537 8.452739 35 H 11.205048 12.235165 12.155571 11.027887 9.879930 36 H 6.234439 7.305033 7.293900 6.206737 4.909737 37 H 2.874394 4.204696 5.250114 5.291917 4.306344 38 H 1.080104 2.124025 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256099 9.406229 9.520418 8.510183 7.224790 43 H 7.745612 8.999754 9.366539 8.566508 7.241160 31 32 33 34 35 31 C 0.000000 32 H 15.211905 0.000000 33 H 12.888570 4.154640 0.000000 34 H 11.997310 5.009409 3.572254 0.000000 35 H 13.365394 5.625237 7.019788 4.248423 0.000000 36 H 8.610300 6.655279 5.400993 4.512645 5.829792 37 H 6.580144 10.663071 7.284524 6.992197 10.106256 38 H 4.566832 12.441864 9.307474 8.857452 11.472555 39 H 2.665477 14.556780 11.644465 11.036674 13.196284 40 H 2.667042 13.167244 11.389164 10.313654 11.154572 41 H 4.582822 10.756416 8.957262 7.908346 9.025035 42 H 10.843714 4.579111 3.826538 4.525508 6.120839 43 H 10.742674 5.144391 2.779159 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585167 2.201497 0.000000 39 H 8.301856 4.644656 2.446031 0.000000 40 H 6.531426 6.313595 4.946141 4.292323 0.000000 41 H 4.104434 4.788717 4.288762 4.944385 2.472119 42 H 2.671297 7.015214 8.421322 10.333206 8.852944 43 H 3.371086 6.043237 7.693371 9.814030 9.103051 41 42 43 41 H 0.000000 42 H 6.493640 0.000000 43 H 6.735267 1.779717 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): 0.3356623 0.0584122 0.0556086 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 2821.9890741044 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 = 2821.9538839810 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3302 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2419 2176. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.60D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001204 -0.000000260 -0.000000566 2 9 -0.000001743 0.000002885 0.000000623 3 9 0.000001050 -0.000000007 0.000000407 4 8 -0.000001625 0.000000080 -0.000000598 5 1 -0.000001770 0.000000690 -0.000000360 6 7 -0.000002457 -0.000000417 -0.000001142 7 7 -0.000000833 -0.000000636 -0.000000602 8 7 -0.000001251 -0.000000774 -0.000000839 9 7 0.000000618 -0.000000294 0.000000107 10 7 0.000003632 -0.000000761 0.000001045 11 6 -0.000001596 -0.000000451 -0.000000793 12 6 -0.000002150 -0.000000638 -0.000001127 13 6 -0.000000653 -0.000000953 -0.000000681 14 6 -0.000000686 -0.000000046 -0.000000317 15 6 -0.000000480 0.000000705 0.000000184 16 6 -0.000001206 0.000001489 0.000000211 17 6 -0.000001038 0.000002181 0.000000580 18 6 -0.000000158 0.000002184 0.000000919 19 6 0.000000554 0.000001558 0.000000852 20 6 0.000000355 0.000000710 0.000000490 21 6 0.000000029 -0.000000145 -0.000000064 22 6 -0.000000128 -0.000000234 -0.000000114 23 6 -0.000000610 -0.000000384 -0.000000440 24 6 0.000000368 -0.000000366 -0.000000043 25 6 0.000001025 -0.000000458 0.000000178 26 6 0.000000767 -0.000000607 0.000000034 27 6 0.000001424 -0.000000687 0.000000245 28 6 0.000002385 -0.000000621 0.000000642 29 6 0.000002675 -0.000000480 0.000000804 30 6 0.000001991 -0.000000405 0.000000577 31 6 0.000003078 -0.000000697 0.000000882 32 1 -0.000001542 -0.000000280 -0.000000713 33 1 -0.000002633 -0.000000716 -0.000001333 34 1 -0.000001932 0.000001505 -0.000000068 35 1 -0.000000032 0.000002817 0.000001255 36 1 0.000000757 -0.000000206 0.000000202 37 1 -0.000001024 -0.000000431 -0.000000601 38 1 0.000000031 -0.000000651 -0.000000269 39 1 0.000001226 -0.000000790 0.000000117 40 1 0.000003395 -0.000000429 0.000001109 41 1 0.000002198 -0.000000298 0.000000713 42 1 0.000000079 -0.000001184 -0.000000500 43 1 -0.000000886 -0.000001495 -0.000001008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003632 RMS 0.000001161 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 0.000000016 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 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 74 DE= -2.18D-11 DEPred=-5.51D-12 R= 3.96D+00 Trust test= 3.96D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00087 0.00333 0.00507 0.00613 0.00983 Eigenvalues --- 0.01171 0.01349 0.01516 0.01619 0.01839 Eigenvalues --- 0.01870 0.01882 0.01955 0.02082 0.02118 Eigenvalues --- 0.02122 0.02149 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02234 0.02253 0.02257 0.02271 Eigenvalues --- 0.02321 0.02369 0.02479 0.02501 0.02508 Eigenvalues --- 0.02710 0.02864 0.03774 0.04691 0.05423 Eigenvalues --- 0.05555 0.06425 0.06517 0.07166 0.07409 Eigenvalues --- 0.07966 0.08362 0.09129 0.11991 0.12712 Eigenvalues --- 0.14322 0.15750 0.15893 0.15949 0.15979 Eigenvalues --- 0.16004 0.16008 0.16016 0.16066 0.16095 Eigenvalues --- 0.16146 0.16702 0.19885 0.21589 0.22082 Eigenvalues --- 0.22712 0.23014 0.23067 0.23698 0.23810 Eigenvalues --- 0.23929 0.24332 0.24773 0.24913 0.25016 Eigenvalues --- 0.25160 0.25716 0.25867 0.26028 0.27040 Eigenvalues --- 0.28536 0.29589 0.33063 0.34086 0.34742 Eigenvalues --- 0.34921 0.35395 0.35535 0.35782 0.35852 Eigenvalues --- 0.35877 0.35931 0.35953 0.36150 0.36307 Eigenvalues --- 0.36443 0.36470 0.36816 0.38264 0.40881 Eigenvalues --- 0.41274 0.41378 0.42046 0.42387 0.42968 Eigenvalues --- 0.44042 0.45395 0.45711 0.46250 0.46532 Eigenvalues --- 0.46904 0.47138 0.47558 0.47734 0.50112 Eigenvalues --- 0.50326 0.52139 0.52231 0.52586 0.53546 Eigenvalues --- 0.53921 0.54901 0.55900 0.57292 0.57904 Eigenvalues --- 0.60766 0.67193 1.28884 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-6.37077509D-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= 8.65825690D-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 3.33857 -0.00000 0.00000 -0.00000 -0.00000 3.33857 R2 3.16845 -0.00000 0.00000 0.00000 0.00000 3.16845 R3 2.54961 0.00000 0.00000 -0.00000 -0.00000 2.54961 R4 2.60348 0.00000 0.00000 -0.00000 -0.00000 2.60348 R5 1.82366 0.00000 0.00000 -0.00000 -0.00000 1.82366 R6 2.66043 0.00000 0.00000 -0.00000 -0.00000 2.66043 R7 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R8 2.49036 -0.00000 0.00000 -0.00000 -0.00000 2.49036 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48893 0.00000 0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 0.00000 0.00000 0.00000 0.00000 2.53972 R12 2.71945 0.00000 0.00000 -0.00000 -0.00000 2.71945 R13 2.53348 -0.00000 0.00000 -0.00000 -0.00000 2.53348 R14 2.51833 -0.00000 0.00000 0.00000 0.00000 2.51833 R15 2.19015 -0.00000 0.00000 0.00000 0.00000 2.19015 R16 2.03587 -0.00000 0.00000 -0.00000 -0.00000 2.03587 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92227 0.00000 0.00000 -0.00000 -0.00000 2.92227 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05588 0.00000 0.00000 -0.00000 -0.00000 2.05588 R21 2.93882 -0.00000 0.00000 0.00000 0.00000 2.93882 R22 2.78266 0.00000 0.00000 0.00000 0.00000 2.78266 R23 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R24 2.62786 0.00000 0.00000 0.00000 0.00000 2.62786 R25 2.61310 0.00000 0.00000 -0.00000 -0.00000 2.61310 R26 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R27 2.63003 0.00000 0.00000 0.00000 0.00000 2.63003 R28 2.61775 0.00000 0.00000 0.00000 0.00000 2.61775 R29 2.05252 -0.00000 0.00000 -0.00000 -0.00000 2.05252 R30 2.58171 0.00000 0.00000 0.00000 0.00000 2.58171 R31 2.60113 -0.00000 0.00000 0.00000 0.00000 2.60113 R32 2.04223 -0.00000 0.00000 -0.00000 -0.00000 2.04223 R33 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R34 2.03616 -0.00000 0.00000 -0.00000 -0.00000 2.03616 R35 2.77325 0.00000 0.00000 0.00000 0.00000 2.77325 R36 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R37 2.64207 0.00000 0.00000 0.00000 0.00000 2.64207 R38 2.61230 0.00000 0.00000 -0.00000 -0.00000 2.61230 R39 2.04110 -0.00000 0.00000 -0.00000 -0.00000 2.04110 R40 2.64058 -0.00000 0.00000 -0.00000 -0.00000 2.64058 R41 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R42 2.64229 0.00000 0.00000 -0.00000 -0.00000 2.64229 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R45 2.04086 0.00000 0.00000 0.00000 0.00000 2.04086 R46 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 A1 1.55281 -0.00000 0.00000 0.00000 0.00000 1.55281 A2 1.90712 0.00000 0.00000 0.00000 0.00000 1.90712 A3 1.78887 -0.00000 0.00000 -0.00000 -0.00000 1.78887 A4 1.78510 -0.00000 0.00000 -0.00000 -0.00000 1.78510 A5 1.91589 0.00000 0.00000 -0.00000 -0.00000 1.91589 A6 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A7 2.25339 0.00000 0.00000 -0.00000 -0.00000 2.25339 A8 1.95723 0.00000 0.00000 0.00000 0.00000 1.95723 A9 2.01034 0.00000 0.00000 0.00000 0.00000 2.01034 A10 2.15090 -0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 -0.00000 0.00000 -0.00000 -0.00000 2.12192 A12 1.92446 0.00000 0.00000 0.00000 0.00000 1.92446 A13 2.21970 -0.00000 0.00000 -0.00000 -0.00000 2.21970 A14 2.13902 -0.00000 0.00000 0.00000 0.00000 2.13902 A15 1.92989 0.00000 0.00000 -0.00000 -0.00000 1.92989 A16 1.87877 -0.00000 0.00000 0.00000 0.00000 1.87877 A17 1.91740 0.00000 0.00000 -0.00000 -0.00000 1.91740 A18 1.92798 -0.00000 0.00000 0.00000 0.00000 1.92798 A19 1.88826 0.00000 0.00000 -0.00000 -0.00000 1.88826 A20 1.92181 -0.00000 0.00000 0.00000 0.00000 1.92181 A21 1.83125 0.00000 0.00000 0.00000 0.00000 1.83126 A22 1.95281 -0.00000 0.00000 -0.00000 -0.00000 1.95281 A23 1.95658 0.00000 0.00000 0.00000 0.00000 1.95658 A24 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A25 1.94803 0.00000 0.00000 0.00000 0.00000 1.94803 A26 1.85764 -0.00000 0.00000 -0.00000 -0.00000 1.85764 A27 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A28 2.12566 0.00000 0.00000 0.00000 0.00000 2.12566 A29 2.06198 -0.00000 0.00000 0.00000 0.00000 2.06198 A30 2.06487 0.00000 0.00000 -0.00000 -0.00000 2.06487 A31 2.13967 -0.00000 0.00000 0.00000 0.00000 2.13967 A32 2.07712 -0.00000 0.00000 -0.00000 -0.00000 2.07712 A33 2.06157 -0.00000 0.00000 -0.00000 -0.00000 2.06157 A34 2.08879 0.00000 0.00000 -0.00000 -0.00000 2.08879 A35 2.13195 0.00000 0.00000 0.00000 0.00000 2.13195 A36 2.08780 0.00000 0.00000 0.00000 0.00000 2.08780 A37 2.05453 -0.00000 0.00000 -0.00000 -0.00000 2.05453 A38 2.14004 -0.00000 0.00000 -0.00000 -0.00000 2.14004 A39 2.05210 -0.00000 0.00000 -0.00000 -0.00000 2.05210 A40 2.03362 -0.00000 0.00000 -0.00000 -0.00000 2.03362 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.16342 0.00000 0.00000 0.00000 0.00000 2.16342 A43 2.22609 0.00000 0.00000 0.00000 0.00000 2.22609 A44 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 A45 2.01429 -0.00000 0.00000 0.00000 0.00000 2.01429 A46 1.96825 0.00000 0.00000 -0.00000 -0.00000 1.96825 A47 2.19335 0.00000 0.00000 0.00000 0.00000 2.19335 A48 2.12024 -0.00000 0.00000 0.00000 0.00000 2.12024 A49 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A50 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10017 A51 2.22961 0.00000 0.00000 0.00000 0.00000 2.22961 A52 1.99306 -0.00000 0.00000 -0.00000 -0.00000 1.99306 A53 2.10157 -0.00000 0.00000 -0.00000 -0.00000 2.10157 A54 2.18851 0.00000 0.00000 0.00000 0.00000 2.18851 A55 2.12087 0.00000 0.00000 0.00000 0.00000 2.12087 A56 2.07865 -0.00000 0.00000 -0.00000 -0.00000 2.07865 A57 2.08366 -0.00000 0.00000 -0.00000 -0.00000 2.08366 A58 2.10324 0.00000 0.00000 0.00000 0.00000 2.10324 A59 2.10828 0.00000 0.00000 0.00000 0.00000 2.10828 A60 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07165 A61 2.08848 0.00000 0.00000 0.00000 0.00000 2.08848 A62 2.09983 -0.00000 0.00000 -0.00000 -0.00000 2.09983 A63 2.09488 0.00000 0.00000 0.00000 0.00000 2.09488 A64 2.09907 -0.00000 0.00000 -0.00000 -0.00000 2.09907 A65 2.09150 0.00000 0.00000 0.00000 0.00000 2.09150 A66 2.09262 -0.00000 0.00000 0.00000 0.00000 2.09262 A67 2.08761 0.00000 0.00000 0.00000 0.00000 2.08761 A68 2.09416 -0.00000 0.00000 -0.00000 -0.00000 2.09416 A69 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A70 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A71 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A73 3.14200 0.00000 0.00000 -0.00000 -0.00000 3.14200 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D1 -0.00594 0.00000 0.00000 0.00000 0.00000 -0.00594 D2 3.08046 0.00000 0.00000 0.00000 0.00000 3.08046 D3 0.00231 -0.00000 0.00000 0.00000 0.00000 0.00231 D4 3.13792 -0.00000 0.00000 0.00001 0.00001 3.13793 D5 -2.84931 -0.00000 0.00000 0.00000 0.00000 -2.84931 D6 -0.76889 0.00000 0.00000 0.00000 0.00000 -0.76888 D7 1.31659 -0.00000 0.00000 -0.00000 -0.00000 1.31659 D8 0.00314 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0.00000 -0.00000 -0.00000 0.00803 D27 -3.08098 -0.00000 0.00000 -0.00000 -0.00000 -3.08098 D28 -0.00635 0.00000 0.00000 0.00000 0.00000 -0.00634 D29 -3.13879 0.00000 0.00000 0.00000 0.00000 -3.13879 D30 1.21141 -0.00000 0.00000 0.00000 0.00000 1.21142 D31 -0.89141 0.00000 0.00000 0.00000 0.00000 -0.89140 D32 -2.94889 0.00000 0.00000 0.00000 0.00000 -2.94889 D33 -2.99383 -0.00000 0.00000 0.00000 0.00000 -2.99383 D34 1.18653 0.00000 0.00000 0.00000 0.00000 1.18653 D35 -0.87095 0.00000 0.00000 0.00000 0.00000 -0.87095 D36 -0.88908 -0.00000 0.00000 0.00000 0.00000 -0.88908 D37 -2.99190 0.00000 0.00000 0.00000 0.00000 -2.99190 D38 1.23380 0.00000 0.00000 0.00000 0.00000 1.23380 D39 -0.06905 -0.00000 0.00000 0.00000 0.00000 -0.06905 D40 -3.12420 -0.00000 0.00000 0.00000 0.00000 -3.12420 D41 1.95869 -0.00000 0.00000 0.00000 0.00000 1.95869 D42 -1.09646 -0.00000 0.00000 0.00000 0.00000 -1.09646 D43 -2.21183 0.00000 0.00000 0.00000 0.00000 -2.21182 D44 1.01621 -0.00000 0.00000 0.00000 0.00000 1.01622 D45 0.10711 -0.00000 0.00000 -0.00001 -0.00001 0.10710 D46 -3.02570 -0.00000 0.00000 -0.00000 -0.00000 -3.02571 D47 -1.94156 -0.00000 0.00000 -0.00001 -0.00001 -1.94156 D48 1.20882 -0.00000 0.00000 -0.00000 -0.00000 1.20882 D49 2.24751 -0.00000 0.00000 -0.00001 -0.00001 2.24751 D50 -0.88530 -0.00000 0.00000 -0.00000 -0.00000 -0.88530 D51 -3.08673 -0.00000 0.00000 -0.00000 -0.00000 -3.08673 D52 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D53 -0.02846 -0.00000 0.00000 0.00000 0.00000 -0.02846 D54 3.05321 0.00000 0.00000 -0.00000 -0.00000 3.05321 D55 0.03888 0.00000 0.00000 0.00000 0.00000 0.03888 D56 3.13427 0.00000 0.00000 0.00000 0.00000 3.13427 D57 -3.01772 -0.00000 0.00000 0.00000 0.00000 -3.01772 D58 0.07767 0.00000 0.00000 0.00000 0.00000 0.07767 D59 3.13592 0.00000 0.00000 0.00000 0.00000 3.13592 D60 -0.05089 -0.00000 0.00000 -0.00000 -0.00000 -0.05089 D61 0.05206 -0.00000 0.00000 0.00000 0.00000 0.05206 D62 -3.13475 -0.00000 0.00000 -0.00000 -0.00000 -3.13475 D63 -3.10158 -0.00000 0.00000 -0.00000 -0.00000 -3.10158 D64 0.08206 0.00000 0.00000 0.00000 0.00000 0.08206 D65 0.08592 0.00000 0.00000 0.00000 0.00000 0.08592 D66 -3.01363 0.00000 0.00000 0.00000 0.00000 -3.01363 D67 -0.03782 -0.00000 0.00000 -0.00000 -0.00000 -0.03782 D68 3.05958 -0.00000 0.00000 -0.00000 -0.00000 3.05958 D69 3.05048 0.00000 0.00000 -0.00000 -0.00000 3.05048 D70 -0.04363 -0.00000 0.00000 -0.00000 -0.00000 -0.04363 D71 0.08517 -0.00000 0.00000 0.00000 0.00000 0.08518 D72 -3.11610 0.00000 0.00000 0.00001 0.00001 -3.11609 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01683 -0.00000 0.00000 0.00000 0.00000 0.01683 D75 0.00174 0.00000 0.00000 -0.00000 -0.00000 0.00174 D76 3.13365 -0.00000 0.00000 0.00000 0.00000 3.13365 D77 -3.13332 0.00000 0.00000 -0.00001 -0.00001 -3.13333 D78 -0.00141 -0.00000 0.00000 -0.00001 -0.00001 -0.00142 D79 -3.08870 -0.00000 0.00000 -0.00007 -0.00007 -3.08877 D80 0.05395 -0.00000 0.00000 -0.00006 -0.00006 0.05388 D81 0.06313 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0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D106 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000268 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-8.718781D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233004 5.345029 7.761935 2 9 0 -0.190515 7.364940 1.404132 3 9 0 2.984915 10.101591 4.850505 4 8 0 2.750467 5.900375 5.089311 5 1 0 1.807528 5.708599 5.015881 6 7 0 4.881588 6.221716 1.538574 7 7 0 4.823716 8.230837 2.567271 8 7 0 4.701908 7.230234 3.467399 9 7 0 1.897495 7.717777 8.766772 10 7 0 -0.126136 9.166923 15.928864 11 6 0 4.932416 7.573729 1.431005 12 6 0 4.726905 6.044488 2.835250 13 6 0 4.432872 7.515272 4.852064 14 6 0 2.936218 7.293472 5.171725 15 6 0 2.054724 8.057727 4.143427 16 6 0 1.276308 7.346424 3.231464 17 6 0 0.556273 8.057432 2.289057 18 6 0 0.540313 9.448875 2.264304 19 6 0 1.343748 10.158555 3.141669 20 6 0 2.091765 9.443496 4.033643 21 6 0 2.580975 7.822246 6.499324 22 6 0 2.227460 7.106035 7.620357 23 6 0 1.797241 5.503445 9.373221 24 6 0 1.660106 6.849269 9.749259 25 6 0 1.279791 7.324116 11.084755 26 6 0 1.086417 6.437878 12.147336 27 6 0 0.724742 6.907747 13.396079 28 6 0 0.552442 8.280028 13.595317 29 6 0 0.745454 9.175297 12.538757 30 6 0 1.106559 8.695448 11.294976 31 6 0 0.178035 8.769366 14.883563 32 1 0 5.059792 8.087043 0.492424 33 1 0 4.633001 5.108158 3.356883 34 1 0 1.257852 6.267779 3.199766 35 1 0 -0.142566 9.934009 1.572901 36 1 0 2.587625 8.896363 6.618275 37 1 0 1.651103 4.629204 9.985859 38 1 0 1.219997 5.374652 12.011947 39 1 0 0.576667 6.220009 14.215254 40 1 0 0.611406 10.235041 12.697905 41 1 0 1.257412 9.376964 10.471304 42 1 0 4.710499 8.546201 5.035048 43 1 0 5.017477 6.852216 5.486238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097544 0.000000 3 F 5.627315 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802503 4.447513 4.551040 0.965040 0.000000 6 N 6.820102 5.201083 5.442396 4.153633 4.669560 7 N 6.482608 5.219692 3.477652 4.011247 4.631929 8 N 5.300239 5.311405 3.620185 2.864829 3.618094 9 N 2.598499 7.661119 4.711920 4.189777 4.256063 10 N 9.320469 14.636226 11.544794 11.680800 11.610007 11 C 7.234266 5.127255 4.677160 4.576485 5.108323 12 C 5.566059 5.288924 4.853438 3.001311 3.659335 13 C 4.244611 5.769450 2.964055 2.344071 3.191134 14 C 3.316644 4.896562 2.826851 1.407840 1.951935 15 C 4.525937 3.608988 2.354272 2.456200 2.518071 16 C 5.044404 2.343300 3.623751 2.777732 2.479679 17 C 6.334110 1.349196 4.078959 4.160386 3.810280 18 C 7.066166 2.369977 3.618087 5.045522 4.813177 19 C 6.731097 3.630053 2.369978 4.889199 4.850760 20 C 5.542340 4.055062 1.377705 3.755266 3.872343 21 C 2.802119 5.818185 2.842039 2.389656 2.695613 22 C 1.766696 6.674960 4.149599 2.851902 2.985375 23 C 1.676672 8.421563 6.558084 4.406595 4.362179 24 C 2.557422 8.563402 6.027480 4.878976 4.871112 25 C 3.983282 9.791728 7.034749 6.335241 6.302352 26 C 4.662695 10.858472 8.382770 7.271430 7.204825 27 C 6.038255 12.035510 9.398716 8.609341 8.534524 28 C 6.742912 12.248035 9.257794 9.101989 9.044016 29 C 6.300936 11.319598 8.061168 8.380898 8.351028 30 C 4.997655 10.063868 6.858328 7.001796 6.988537 31 C 8.164960 13.557407 10.503126 10.525013 10.459192 32 H 8.267718 5.377581 5.230334 5.589800 6.057712 33 H 5.022010 5.672091 5.466394 2.678218 3.331081 34 H 4.755605 2.554570 4.517278 2.435830 1.978156 35 H 8.062642 2.575053 4.533422 6.083171 5.788874 36 H 3.747757 6.103328 2.176103 3.367521 3.652131 37 H 2.407666 9.193576 7.622200 5.176936 5.088246 38 H 4.369172 10.884692 8.760430 7.109263 7.028631 39 H 6.719700 12.885040 10.419446 9.386714 9.295430 40 H 7.134816 11.680320 8.199575 9.014190 8.996271 41 H 4.954691 9.399912 5.924756 6.578886 6.597058 42 H 4.880717 6.212799 2.330436 3.293185 4.059507 43 H 3.899193 6.636991 3.885087 2.490560 3.439893 6 7 8 9 10 6 N 0.000000 7 N 2.257905 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961774 6.874577 6.015462 0.000000 10 N 15.518762 14.279687 13.503662 7.582260 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781475 14.308890 13 C 3.585227 2.425917 1.439071 4.668413 12.091650 14 C 4.258275 3.350296 2.454870 3.766078 11.340365 15 C 4.259971 3.190855 2.854705 4.638491 12.036735 16 C 4.138706 3.715837 3.435681 5.582419 12.903682 17 C 4.758301 4.280017 4.388513 6.623823 13.701861 18 C 5.457829 4.463513 4.867102 6.864454 13.683708 19 C 5.530364 4.019479 4.467483 6.156770 12.909541 20 C 4.938456 3.329317 3.468719 5.041661 12.103381 21 C 5.697680 4.545094 3.747187 2.370522 9.902162 22 C 6.694363 5.791321 4.835844 1.340661 8.877948 23 C 8.450491 7.932161 6.804236 2.298064 7.752219 24 C 8.842348 7.968571 6.989955 1.332645 6.837375 25 C 10.262446 9.269794 8.351277 2.430962 5.370098 26 C 11.269245 10.438379 9.436150 3.704619 4.818498 27 C 12.583736 11.653980 10.700493 4.843757 3.498982 28 C 12.974714 11.826411 10.995220 5.043822 2.586985 29 C 12.117560 10.814563 10.085948 4.204692 3.500366 30 C 10.749770 9.497681 8.737525 2.823691 4.818168 31 C 14.377157 13.174347 12.375911 6.440304 1.158976 32 H 2.146073 2.093179 3.116517 8.865738 16.320039 33 H 2.146637 3.226606 2.126069 6.600001 14.041997 34 H 3.986620 4.119349 3.586011 5.788195 13.128229 35 H 6.246953 5.343550 5.862461 7.799058 14.376451 36 H 6.182181 4.674791 4.144177 2.545856 9.701791 37 H 9.183069 8.835875 7.652653 3.329590 7.685621 38 H 11.127277 10.504594 9.411493 4.059606 5.615660 39 H 13.387701 12.560110 11.556581 5.802917 3.480617 40 H 12.604439 11.153033 10.533913 4.841947 3.481945 41 H 10.143170 8.746763 8.094918 2.463339 5.634118 42 H 4.202122 2.490421 2.046795 4.746055 11.935391 43 H 4.000006 3.233961 2.078026 4.609272 11.868574 11 12 13 14 15 11 C 0.000000 12 C 2.086316 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249274 3.197754 1.546399 0.000000 15 C 3.984043 3.592354 2.540081 1.555157 0.000000 16 C 4.081721 3.709264 3.552288 2.553961 1.394116 17 C 4.485627 4.663094 4.678779 3.815436 2.384124 18 C 4.847796 5.426176 5.058393 4.340417 2.785649 19 C 4.741966 5.335279 4.410792 3.855618 2.433616 20 C 4.282412 4.464680 3.141439 2.575060 1.390604 21 C 5.592754 4.603355 2.497443 1.472522 2.425416 22 C 6.770790 5.501941 3.562971 2.556026 3.608960 23 C 8.786023 7.184756 5.606680 4.706808 5.825924 24 C 8.968066 7.606343 5.666949 4.772798 5.748169 25 C 10.324673 9.031854 6.987481 6.140735 7.022873 26 C 11.442098 10.006141 8.098181 7.267253 8.223386 27 C 12.700828 11.326678 9.333783 8.525222 9.418220 28 C 12.948109 11.755970 9.596200 8.809801 9.573113 29 C 11.978223 10.945865 8.685504 7.912893 8.569989 30 C 10.639236 9.576087 7.346311 6.542736 7.242261 31 C 14.317996 13.163549 10.968471 10.203217 10.926066 32 H 1.077335 3.125969 4.441443 5.199536 4.728754 33 H 3.142880 1.075933 2.840743 3.308825 3.995763 34 H 4.282107 3.495291 3.790394 2.785244 2.174722 35 H 5.598795 6.358746 6.126813 5.422442 3.867315 36 H 5.844243 5.198172 2.903765 2.187073 2.666865 37 H 9.624073 7.911688 6.513331 5.650287 6.786140 38 H 11.426912 9.846768 8.134417 7.308620 8.355194 39 H 13.573582 12.114444 10.208689 9.407721 10.344252 40 H 12.357052 11.479113 9.141004 8.408387 8.944437 41 H 9.923927 9.025082 6.717537 5.936739 6.512919 42 H 3.739529 3.331358 1.083224 2.176254 2.843718 43 H 4.119797 2.786502 1.087926 2.150642 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550700 4.677723 4.974497 4.273514 2.991214 22 C 4.497205 5.667521 6.084626 5.491582 4.283299 23 C 6.433438 7.632054 8.226967 7.791531 6.642427 24 C 6.547985 7.637587 8.002278 7.396736 6.291630 25 C 7.853323 8.855820 9.102845 8.433905 7.407378 26 C 8.964055 10.004483 10.345949 9.747394 8.710710 27 C 10.189016 11.167637 11.419622 10.775150 9.795610 28 C 10.430966 11.308452 11.391147 10.650530 9.754423 29 C 9.500120 10.312215 10.280142 9.467313 8.615187 30 C 8.177340 9.045245 9.079720 8.286939 7.365945 31 C 11.789927 12.620281 12.642733 11.881111 11.038005 32 H 4.729229 4.848758 5.041809 5.011851 4.815536 33 H 4.036453 5.143752 6.065117 6.030922 5.070606 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948715 4.855134 4.842915 3.902198 2.688039 37 H 7.290104 8.496598 9.169815 8.804041 7.668146 38 H 8.999329 10.108038 10.586681 10.078833 8.998266 39 H 11.063541 12.066926 12.379503 11.778151 10.786639 40 H 9.919662 10.634338 10.463420 9.584562 8.825386 41 H 7.519224 8.317568 8.238584 7.371695 6.491844 42 H 4.060301 5.003695 5.087464 4.185640 2.943759 43 H 4.395974 5.619329 6.096597 5.470390 4.169479 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515219 2.218117 1.404084 0.000000 25 C 4.792430 3.598290 2.551852 1.467539 0.000000 26 C 6.004183 4.716137 3.012333 2.499827 1.397100 27 C 7.200495 5.971302 4.393825 3.765318 2.413226 28 C 7.394432 6.315386 5.204328 4.250430 2.783114 29 C 6.455589 5.537946 4.960783 3.745437 2.413816 30 C 5.092608 4.157580 3.789335 2.470634 1.398124 31 C 8.773062 7.727935 6.606961 5.678414 4.211123 32 H 6.503653 7.732523 9.807537 9.938760 11.272442 33 H 4.631633 5.287282 6.662891 7.261684 8.710597 34 H 3.879963 4.602656 6.243933 6.587549 7.955463 35 H 6.012226 7.084221 9.178112 8.922896 9.965440 36 H 1.080704 2.083065 4.441433 3.854082 4.912416 37 H 4.818310 3.473108 1.077488 2.232655 2.933939 38 H 6.183202 4.826876 2.704195 2.736411 2.159554 39 H 8.131419 6.855860 5.044655 4.638417 3.393149 40 H 6.937087 6.179305 5.903196 4.610612 3.394477 41 H 4.466048 3.771739 4.062185 2.659465 2.142663 42 H 2.683857 3.863080 6.046915 5.865856 7.061318 43 H 2.811378 3.521801 5.224724 5.426353 6.748065 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785012 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423543 13.663371 13.857823 12.841805 11.519259 33 H 9.571755 10.922384 11.468970 10.768541 9.397753 34 H 8.950829 10.230277 10.611986 9.794538 8.452744 35 H 11.204999 12.235114 12.155541 11.027883 9.879933 36 H 6.234443 7.305036 7.293898 6.206730 4.909730 37 H 2.874396 4.204699 5.250120 5.291923 4.306350 38 H 1.080104 2.124024 3.375485 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387705 3.864593 3.385219 2.139423 1.079656 42 H 8.256127 9.406255 9.520425 8.510170 7.224774 43 H 7.745653 8.999791 9.366555 8.566500 7.241148 31 32 33 34 35 31 C 0.000000 32 H 15.211903 0.000000 33 H 12.888581 4.154639 0.000000 34 H 11.997294 5.009408 3.572260 0.000000 35 H 13.365362 5.625233 7.019791 4.248423 0.000000 36 H 8.610298 6.655274 5.400995 4.512644 5.829790 37 H 6.580150 10.663073 7.284535 6.992184 10.106239 38 H 4.566831 12.441885 9.307511 8.857406 11.472488 39 H 2.665477 14.556795 11.644496 11.036633 13.196218 40 H 2.667042 13.167225 11.389155 10.313666 11.154587 41 H 4.582822 10.756395 8.957249 7.908369 9.025066 42 H 10.843721 4.579112 3.826537 4.525510 6.120842 43 H 10.742690 5.144391 2.779157 4.438953 7.172008 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585176 2.201494 0.000000 39 H 8.301861 4.644658 2.446030 0.000000 40 H 6.531416 6.313602 4.946140 4.292323 0.000000 41 H 4.104421 4.788724 4.288762 4.944385 2.472119 42 H 2.671295 7.015220 8.421369 10.333243 8.852916 43 H 3.371087 6.043249 7.693434 9.814082 9.103027 41 42 43 41 H 0.000000 42 H 6.493601 0.000000 43 H 6.735230 1.779717 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): 0.3356618 0.0584123 0.0556087 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 2821.9893988881 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 = 2821.9542087620 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= 0.000065 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 212. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 2120 1824. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 212. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2789 94. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.63D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001233 -0.000000237 -0.000000572 2 9 -0.000001729 0.000002889 0.000000613 3 9 0.000000999 -0.000000051 0.000000363 4 8 -0.000001596 0.000000021 -0.000000585 5 1 -0.000001759 0.000000722 -0.000000349 6 7 -0.000002394 -0.000000411 -0.000001161 7 7 -0.000000856 -0.000000668 -0.000000626 8 7 -0.000001217 -0.000000859 -0.000000870 9 7 0.000000639 -0.000000286 0.000000059 10 7 0.000003650 -0.000000757 0.000001059 11 6 -0.000001603 -0.000000370 -0.000000846 12 6 -0.000002225 -0.000000622 -0.000001027 13 6 -0.000000678 -0.000000974 -0.000000605 14 6 -0.000000722 -0.000000040 -0.000000233 15 6 -0.000000466 0.000000772 0.000000149 16 6 -0.000001250 0.000001514 0.000000138 17 6 -0.000001053 0.000002238 0.000000579 18 6 -0.000000124 0.000002176 0.000000965 19 6 0.000000591 0.000001362 0.000000917 20 6 0.000000385 0.000000857 0.000000446 21 6 0.000000048 -0.000000237 -0.000000153 22 6 -0.000000069 -0.000000189 -0.000000112 23 6 -0.000000629 -0.000000362 -0.000000435 24 6 0.000000273 -0.000000407 0.000000047 25 6 0.000001063 -0.000000447 0.000000191 26 6 0.000000786 -0.000000607 -0.000000015 27 6 0.000001454 -0.000000646 0.000000271 28 6 0.000002406 -0.000000647 0.000000595 29 6 0.000002629 -0.000000467 0.000000823 30 6 0.000001995 -0.000000448 0.000000563 31 6 0.000003035 -0.000000688 0.000000898 32 1 -0.000001530 -0.000000281 -0.000000731 33 1 -0.000002651 -0.000000716 -0.000001320 34 1 -0.000001938 0.000001508 -0.000000050 35 1 -0.000000043 0.000002818 0.000001241 36 1 0.000000759 -0.000000179 0.000000210 37 1 -0.000001021 -0.000000444 -0.000000566 38 1 0.000000067 -0.000000670 -0.000000290 39 1 0.000001239 -0.000000790 0.000000127 40 1 0.000003382 -0.000000440 0.000001107 41 1 0.000002174 -0.000000292 0.000000698 42 1 0.000000085 -0.000001165 -0.000000505 43 1 -0.000000873 -0.000001483 -0.000001009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003650 RMS 0.000001160 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 0.000000026 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 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 75 DE= 4.23D-11 DEPred=-8.72D-12 R=-4.85D+00 Trust test=-4.85D+00 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00088 0.00352 0.00511 0.00611 0.00973 Eigenvalues --- 0.01171 0.01349 0.01510 0.01620 0.01839 Eigenvalues --- 0.01871 0.01877 0.01962 0.02080 0.02118 Eigenvalues --- 0.02121 0.02143 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02233 0.02253 0.02257 0.02271 Eigenvalues --- 0.02319 0.02372 0.02478 0.02499 0.02508 Eigenvalues --- 0.02711 0.02867 0.03772 0.04687 0.05419 Eigenvalues --- 0.05555 0.06431 0.06509 0.07165 0.07377 Eigenvalues --- 0.07963 0.08360 0.09122 0.11944 0.12697 Eigenvalues --- 0.14218 0.15748 0.15884 0.15947 0.15977 Eigenvalues --- 0.16004 0.16007 0.16016 0.16064 0.16092 Eigenvalues --- 0.16147 0.16698 0.19910 0.21540 0.22077 Eigenvalues --- 0.22708 0.23014 0.23062 0.23700 0.23810 Eigenvalues --- 0.23915 0.24316 0.24773 0.24908 0.25014 Eigenvalues --- 0.25161 0.25712 0.25866 0.26021 0.27050 Eigenvalues --- 0.28536 0.29595 0.33059 0.34046 0.34733 Eigenvalues --- 0.34922 0.35397 0.35533 0.35781 0.35852 Eigenvalues --- 0.35878 0.35930 0.35953 0.36146 0.36308 Eigenvalues --- 0.36442 0.36469 0.36817 0.38262 0.40876 Eigenvalues --- 0.41272 0.41368 0.41955 0.42343 0.42968 Eigenvalues --- 0.44026 0.45383 0.45687 0.46248 0.46517 Eigenvalues --- 0.46903 0.47139 0.47557 0.47726 0.50124 Eigenvalues --- 0.50318 0.52046 0.52223 0.52582 0.53531 Eigenvalues --- 0.53943 0.54880 0.55891 0.57297 0.57908 Eigenvalues --- 0.60772 0.67152 1.28883 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-1.16561945D-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= 8.83567421D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004955 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 3.33857 -0.00000 0.00000 0.00000 0.00000 3.33857 R2 3.16845 -0.00000 0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 0.00000 0.00000 0.00000 0.00000 2.54961 R4 2.60348 -0.00000 0.00000 0.00000 0.00000 2.60348 R5 1.82366 -0.00000 0.00000 0.00000 0.00000 1.82366 R6 2.66043 0.00000 0.00000 0.00000 0.00000 2.66043 R7 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R8 2.49036 0.00000 0.00000 0.00000 0.00000 2.49036 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48893 -0.00000 0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 -0.00000 0.00000 -0.00000 -0.00000 2.53972 R12 2.71945 0.00000 0.00000 0.00000 0.00000 2.71945 R13 2.53348 -0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.51833 0.00000 0.00000 -0.00000 -0.00000 2.51833 R15 2.19015 -0.00000 0.00000 -0.00000 -0.00000 2.19015 R16 2.03587 0.00000 0.00000 0.00000 0.00000 2.03587 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92227 -0.00000 0.00000 0.00000 0.00000 2.92227 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05588 0.00000 0.00000 0.00000 0.00000 2.05588 R21 2.93882 0.00000 0.00000 -0.00000 -0.00000 2.93882 R22 2.78266 -0.00000 0.00000 -0.00000 -0.00000 2.78266 R23 2.63450 0.00000 0.00000 -0.00000 -0.00000 2.63450 R24 2.62786 -0.00000 0.00000 -0.00000 -0.00000 2.62786 R25 2.61310 0.00000 0.00000 0.00000 0.00000 2.61310 R26 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R27 2.63003 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R28 2.61775 -0.00000 0.00000 -0.00000 -0.00000 2.61775 R29 2.05252 0.00000 0.00000 0.00000 0.00000 2.05252 R30 2.58171 -0.00000 0.00000 -0.00000 -0.00000 2.58171 R31 2.60113 0.00000 0.00000 -0.00000 -0.00000 2.60113 R32 2.04223 0.00000 0.00000 0.00000 0.00000 2.04223 R33 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R34 2.03616 0.00000 0.00000 0.00000 0.00000 2.03616 R35 2.77325 -0.00000 0.00000 -0.00000 -0.00000 2.77325 R36 2.64014 -0.00000 0.00000 -0.00000 -0.00000 2.64014 R37 2.64207 -0.00000 0.00000 -0.00000 -0.00000 2.64207 R38 2.61230 0.00000 0.00000 0.00000 0.00000 2.61230 R39 2.04110 0.00000 0.00000 0.00000 0.00000 2.04110 R40 2.64058 -0.00000 0.00000 0.00000 0.00000 2.64058 R41 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R42 2.64229 -0.00000 0.00000 0.00000 0.00000 2.64229 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R45 2.04086 -0.00000 0.00000 -0.00000 -0.00000 2.04086 R46 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 A1 1.55281 0.00000 0.00000 -0.00000 -0.00000 1.55281 A2 1.90712 -0.00000 0.00000 -0.00000 -0.00000 1.90712 A3 1.78887 0.00000 0.00000 0.00000 0.00000 1.78887 A4 1.78510 0.00000 0.00000 0.00000 0.00000 1.78510 A5 1.91589 0.00000 0.00000 0.00000 0.00000 1.91589 A6 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A7 2.25339 -0.00000 0.00000 0.00000 0.00000 2.25339 A8 1.95723 -0.00000 0.00000 -0.00000 -0.00000 1.95723 A9 2.01034 -0.00000 0.00000 -0.00000 -0.00000 2.01034 A10 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 0.00000 0.00000 0.00000 0.00000 2.12192 A12 1.92446 -0.00000 0.00000 -0.00000 -0.00000 1.92446 A13 2.21970 0.00000 0.00000 0.00000 0.00000 2.21970 A14 2.13902 -0.00000 0.00000 -0.00000 -0.00000 2.13902 A15 1.92989 -0.00000 0.00000 0.00000 0.00000 1.92989 A16 1.87877 0.00000 0.00000 -0.00000 -0.00000 1.87877 A17 1.91740 -0.00000 0.00000 0.00000 0.00000 1.91740 A18 1.92798 0.00000 0.00000 -0.00000 -0.00000 1.92798 A19 1.88826 0.00000 0.00000 0.00000 0.00000 1.88826 A20 1.92181 -0.00000 0.00000 -0.00000 -0.00000 1.92181 A21 1.83126 -0.00000 0.00000 -0.00000 -0.00000 1.83125 A22 1.95281 0.00000 0.00000 0.00000 0.00000 1.95281 A23 1.95658 -0.00000 0.00000 -0.00000 -0.00000 1.95658 A24 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A25 1.94803 -0.00000 0.00000 -0.00000 -0.00000 1.94803 A26 1.85764 0.00000 0.00000 0.00000 0.00000 1.85764 A27 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A28 2.12566 -0.00000 0.00000 -0.00000 -0.00000 2.12566 A29 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 A30 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 A31 2.13967 -0.00000 0.00000 -0.00000 -0.00000 2.13967 A32 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A33 2.06157 0.00000 0.00000 0.00000 0.00000 2.06157 A34 2.08879 0.00000 0.00000 0.00000 0.00000 2.08879 A35 2.13195 -0.00000 0.00000 -0.00000 -0.00000 2.13195 A36 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A37 2.05453 -0.00000 0.00000 0.00000 0.00000 2.05453 A38 2.14004 0.00000 0.00000 0.00000 0.00000 2.14004 A39 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 A40 2.03362 -0.00000 0.00000 0.00000 0.00000 2.03362 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.16342 -0.00000 0.00000 -0.00000 -0.00000 2.16342 A43 2.22609 -0.00000 0.00000 -0.00000 -0.00000 2.22609 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01429 0.00000 0.00000 -0.00000 -0.00000 2.01429 A46 1.96825 -0.00000 0.00000 0.00000 0.00000 1.96825 A47 2.19335 -0.00000 0.00000 -0.00000 -0.00000 2.19335 A48 2.12024 0.00000 0.00000 -0.00000 -0.00000 2.12024 A49 1.95338 0.00000 0.00000 -0.00000 -0.00000 1.95338 A50 2.10017 0.00000 0.00000 0.00000 0.00000 2.10018 A51 2.22961 -0.00000 0.00000 -0.00000 -0.00000 2.22961 A52 1.99306 -0.00000 0.00000 0.00000 0.00000 1.99307 A53 2.10157 0.00000 0.00000 0.00000 0.00000 2.10157 A54 2.18851 -0.00000 0.00000 -0.00000 -0.00000 2.18851 A55 2.12087 -0.00000 0.00000 -0.00000 -0.00000 2.12087 A56 2.07865 0.00000 0.00000 0.00000 0.00000 2.07865 A57 2.08366 0.00000 0.00000 0.00000 0.00000 2.08366 A58 2.10324 -0.00000 0.00000 -0.00000 -0.00000 2.10324 A59 2.10828 -0.00000 0.00000 -0.00000 -0.00000 2.10828 A60 2.07165 0.00000 0.00000 0.00000 0.00000 2.07166 A61 2.08848 -0.00000 0.00000 -0.00000 -0.00000 2.08848 A62 2.09983 0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09488 0.00000 0.00000 -0.00000 -0.00000 2.09488 A64 2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A65 2.09150 -0.00000 0.00000 -0.00000 -0.00000 2.09150 A66 2.09262 0.00000 0.00000 -0.00000 -0.00000 2.09262 A67 2.08761 -0.00000 0.00000 -0.00000 -0.00000 2.08761 A68 2.09416 0.00000 0.00000 0.00000 0.00000 2.09416 A69 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A70 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A71 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A72 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A73 3.14200 0.00000 0.00000 0.00000 0.00000 3.14200 A74 3.14125 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00594 -0.00000 0.00000 -0.00000 -0.00000 -0.00594 D2 3.08046 -0.00000 0.00000 -0.00000 -0.00000 3.08046 D3 0.00231 0.00000 0.00000 -0.00000 -0.00000 0.00231 D4 3.13793 0.00000 0.00000 -0.00001 -0.00001 3.13792 D5 -2.84931 -0.00000 0.00000 -0.00000 -0.00000 -2.84931 D6 -0.76888 -0.00000 0.00000 -0.00000 -0.00000 -0.76889 D7 1.31659 0.00000 0.00000 0.00000 0.00000 1.31659 D8 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D9 3.13666 0.00000 0.00000 0.00000 0.00000 3.13666 D10 -0.01124 -0.00000 0.00000 -0.00000 -0.00000 -0.01124 D11 3.13337 -0.00000 0.00000 -0.00000 -0.00000 3.13337 D12 -0.01275 -0.00000 0.00000 -0.00000 -0.00000 -0.01275 D13 -3.04142 -0.00000 0.00000 -0.00000 -0.00000 -3.04142 D14 0.00595 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12773 0.00000 0.00000 0.00000 0.00000 -3.12773 D16 0.01588 0.00000 0.00000 0.00000 0.00000 0.01589 D17 -3.12856 0.00000 0.00000 0.00000 0.00000 -3.12856 D18 3.03232 0.00000 0.00000 0.00000 0.00000 3.03233 D19 -0.11212 0.00000 0.00000 0.00000 0.00000 -0.11212 D20 1.76021 0.00000 0.00000 0.00000 0.00000 1.76021 D21 -0.34729 0.00000 0.00000 0.00000 0.00000 -0.34728 D22 -2.43999 0.00000 0.00000 0.00000 0.00000 -2.43999 D23 -1.24429 0.00000 0.00000 0.00000 0.00000 -1.24429 D24 2.93140 0.00000 0.00000 0.00000 0.00000 2.93140 D25 0.83869 0.00000 0.00000 0.00000 0.00000 0.83870 D26 0.00803 0.00000 0.00000 0.00000 0.00000 0.00804 D27 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1.01621 D45 0.10710 0.00000 0.00000 0.00001 0.00001 0.10711 D46 -3.02571 -0.00000 0.00000 0.00000 0.00000 -3.02570 D47 -1.94156 0.00000 0.00000 0.00001 0.00001 -1.94156 D48 1.20882 0.00000 0.00000 0.00000 0.00000 1.20882 D49 2.24751 0.00000 0.00000 0.00001 0.00001 2.24751 D50 -0.88530 0.00000 0.00000 0.00000 0.00000 -0.88530 D51 -3.08673 0.00000 0.00000 0.00000 0.00000 -3.08673 D52 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D53 -0.02846 -0.00000 0.00000 -0.00000 -0.00000 -0.02846 D54 3.05321 0.00000 0.00000 0.00000 0.00000 3.05321 D55 0.03888 -0.00000 0.00000 -0.00000 -0.00000 0.03888 D56 3.13427 0.00000 0.00000 -0.00000 -0.00000 3.13427 D57 -3.01772 -0.00000 0.00000 -0.00000 -0.00000 -3.01772 D58 0.07767 0.00000 0.00000 -0.00000 -0.00000 0.07767 D59 3.13592 -0.00000 0.00000 -0.00000 -0.00000 3.13592 D60 -0.05089 -0.00000 0.00000 0.00000 0.00000 -0.05089 D61 0.05206 -0.00000 0.00000 -0.00000 -0.00000 0.05206 D62 -3.13475 -0.00000 0.00000 0.00000 0.00000 -3.13475 D63 -3.10158 0.00000 0.00000 0.00000 0.00000 -3.10158 D64 0.08206 0.00000 0.00000 -0.00000 -0.00000 0.08206 D65 0.08592 0.00000 0.00000 -0.00000 -0.00000 0.08591 D66 -3.01363 0.00000 0.00000 -0.00000 -0.00000 -3.01363 D67 -0.03782 -0.00000 0.00000 0.00000 0.00000 -0.03782 D68 3.05958 0.00000 0.00000 0.00000 0.00000 3.05958 D69 3.05048 0.00000 0.00000 0.00000 0.00000 3.05048 D70 -0.04363 -0.00000 0.00000 0.00000 0.00000 -0.04363 D71 0.08518 0.00000 0.00000 -0.00000 -0.00000 0.08517 D72 -3.11609 -0.00000 0.00000 -0.00001 -0.00001 -3.11610 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01683 0.00000 0.00000 -0.00000 -0.00000 0.01683 D75 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00174 D76 3.13365 0.00000 0.00000 -0.00000 -0.00000 3.13365 D77 -3.13333 -0.00000 0.00000 0.00001 0.00001 -3.13332 D78 -0.00142 0.00000 0.00000 0.00001 0.00001 -0.00141 D79 -3.08877 0.00000 0.00000 0.00008 0.00008 -3.08869 D80 0.05388 0.00000 0.00000 0.00007 0.00007 0.05396 D81 0.06306 0.00000 0.00000 0.00008 0.00008 0.06314 D82 -3.07748 0.00000 0.00000 0.00008 0.00008 -3.07740 D83 -3.13849 -0.00000 0.00000 -0.00000 -0.00000 -3.13849 D84 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D85 0.00205 -0.00000 0.00000 0.00000 0.00000 0.00205 D86 -3.13504 0.00000 0.00000 0.00001 0.00001 -3.13503 D87 3.13865 -0.00000 0.00000 0.00000 0.00000 3.13865 D88 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D89 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D90 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D91 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13655 -0.00000 0.00000 -0.00001 -0.00001 3.13654 D94 -0.00379 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D97 3.13939 -0.00000 0.00000 -0.00000 -0.00000 3.13939 D98 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D106 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000307 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-1.227395D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232971 5.345030 7.761929 2 9 0 -0.190498 7.364975 1.404105 3 9 0 2.984928 10.101591 4.850511 4 8 0 2.750439 5.900376 5.089306 5 1 0 1.807499 5.708609 5.015872 6 7 0 4.881588 6.221696 1.538586 7 7 0 4.823732 8.230818 2.567282 8 7 0 4.701904 7.230216 3.467409 9 7 0 1.897483 7.717779 8.766771 10 7 0 -0.126108 9.166915 15.928877 11 6 0 4.932434 7.573708 1.431017 12 6 0 4.726892 6.044470 2.835260 13 6 0 4.432862 7.515258 4.852072 14 6 0 2.936204 7.293471 5.171723 15 6 0 2.054724 8.057736 4.143420 16 6 0 1.276310 7.346443 3.231450 17 6 0 0.556289 8.057459 2.289037 18 6 0 0.540343 9.448902 2.264286 19 6 0 1.343776 10.158573 3.141660 20 6 0 2.091779 9.443505 4.033640 21 6 0 2.580960 7.822247 6.499323 22 6 0 2.227440 7.106036 7.620354 23 6 0 1.797216 5.503447 9.373217 24 6 0 1.660093 6.849270 9.749258 25 6 0 1.279787 7.324117 11.084757 26 6 0 1.086501 6.437883 12.147358 27 6 0 0.724835 6.907750 13.396104 28 6 0 0.552454 8.280024 13.595324 29 6 0 0.745377 9.175288 12.538744 30 6 0 1.106475 8.695440 11.294959 31 6 0 0.178055 8.769360 14.883574 32 1 0 5.059824 8.087021 0.492437 33 1 0 4.632972 5.108141 3.356892 34 1 0 1.257843 6.267798 3.199749 35 1 0 -0.142525 9.934043 1.572878 36 1 0 2.587616 8.896363 6.618275 37 1 0 1.651067 4.629207 9.985855 38 1 0 1.220150 5.374664 12.011982 39 1 0 0.576829 6.220016 14.215295 40 1 0 0.611267 10.235026 12.697878 41 1 0 1.257261 9.376953 10.471272 42 1 0 4.710497 8.546184 5.035057 43 1 0 5.017457 6.852197 5.486250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097556 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214524 0.000000 5 H 2.802507 4.447516 4.551040 0.965040 0.000000 6 N 6.820096 5.201079 5.442403 4.153632 4.669561 7 N 6.482605 5.219690 3.477661 4.011248 4.631931 8 N 5.300232 5.311401 3.620189 2.864829 3.618094 9 N 2.598499 7.661135 4.711920 4.189777 4.256067 10 N 9.320467 14.636262 11.544798 11.680800 11.610013 11 C 7.234262 5.127253 4.677168 4.576486 5.108326 12 C 5.566051 5.288919 4.853442 3.001308 3.659334 13 C 4.244605 5.769447 2.964057 2.344071 3.191134 14 C 3.316644 4.896562 2.826851 1.407841 1.951935 15 C 4.525942 3.608988 2.354272 2.456200 2.518072 16 C 5.044412 2.343300 3.623751 2.777733 2.479682 17 C 6.334120 1.349196 4.078959 4.160386 3.810282 18 C 7.066175 2.369977 3.618088 5.045523 4.813179 19 C 6.731103 3.630053 2.369978 4.889199 4.850761 20 C 5.542344 4.055062 1.377705 3.755267 3.872343 21 C 2.802119 5.818189 2.842038 2.389656 2.695613 22 C 1.766697 6.674970 4.149598 2.851902 2.985378 23 C 1.676672 8.421582 6.558084 4.406595 4.362185 24 C 2.557422 8.563423 6.027479 4.878976 4.871117 25 C 3.983281 9.791753 7.034749 6.335241 6.302357 26 C 4.662693 10.858532 8.382765 7.271430 7.204844 27 C 6.038253 12.035569 9.398713 8.609341 8.534541 28 C 6.742910 12.248066 9.257797 9.101989 9.044021 29 C 6.300934 11.319597 8.061176 8.380897 8.351022 30 C 4.997654 10.063860 6.858335 7.001795 6.988529 31 C 8.164958 13.557441 10.503129 10.525013 10.459198 32 H 8.267716 5.377580 5.230343 5.589802 6.057716 33 H 5.021999 5.672084 5.466396 2.678213 3.331077 34 H 4.755613 2.554570 4.517278 2.435830 1.978159 35 H 8.062653 2.575053 4.533422 6.083172 5.788877 36 H 3.747757 6.103330 2.176102 3.367520 3.652130 37 H 2.407667 9.193597 7.622200 5.176937 5.088252 38 H 4.369169 10.884775 8.760420 7.109262 7.028660 39 H 6.719698 12.885120 10.419441 9.386715 9.295454 40 H 7.134815 11.680297 8.199588 9.014189 8.996257 41 H 4.954690 9.399871 5.924769 6.578884 6.597037 42 H 4.880712 6.212795 2.330436 3.293185 4.059507 43 H 3.899183 6.636990 3.885087 2.490561 3.439895 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961772 6.874577 6.015458 0.000000 10 N 15.518757 14.279686 13.503655 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781470 14.308881 13 C 3.585227 2.425917 1.439071 4.668407 12.091641 14 C 4.258276 3.350298 2.454871 3.766078 11.340366 15 C 4.259972 3.190858 2.854705 4.638498 12.036748 16 C 4.138705 3.715837 3.435678 5.582430 12.903703 17 C 4.758300 4.280017 4.388510 6.623837 13.701890 18 C 5.457830 4.463514 4.867100 6.864468 13.683740 19 C 5.530367 4.019483 4.467484 6.156780 12.909565 20 C 4.938460 3.329322 3.468720 5.041668 12.103396 21 C 5.697680 4.545096 3.747187 2.370522 9.902164 22 C 6.694361 5.791321 4.835840 1.340661 8.877949 23 C 8.450484 7.932156 6.804228 2.298064 7.752216 24 C 8.842342 7.968567 6.989948 1.332645 6.837374 25 C 10.262440 9.269791 8.351269 2.430962 5.370098 26 C 11.269226 10.438360 9.436125 3.704618 4.818498 27 C 12.583720 11.653963 10.700470 4.843756 3.498982 28 C 12.974709 11.826409 10.995213 5.043823 2.586985 29 C 12.117567 10.814576 10.085957 4.204695 3.500366 30 C 10.749777 9.497696 8.737536 2.823695 4.818168 31 C 14.377152 13.174345 12.375904 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865740 16.320041 33 H 2.146638 3.226606 2.126069 6.599993 14.041984 34 H 3.986617 4.119347 3.586007 5.788205 13.128248 35 H 6.246952 5.343550 5.862459 7.799074 14.376490 36 H 6.182183 4.674795 4.144179 2.545855 9.701794 37 H 9.183063 8.835871 7.652646 3.329589 7.685614 38 H 11.127247 10.504560 9.411452 4.059602 5.615661 39 H 13.387677 12.560084 11.556548 5.802916 3.480617 40 H 12.604454 11.153057 10.533934 4.841951 3.481944 41 H 10.143188 8.746794 8.094946 2.463344 5.634118 42 H 4.202122 2.490420 2.046795 4.746050 11.935383 43 H 4.000006 3.233960 2.078026 4.609261 11.868557 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249277 3.197754 1.546400 0.000000 15 C 3.984046 3.592354 2.540080 1.555157 0.000000 16 C 4.081721 3.709261 3.552286 2.553961 1.394116 17 C 4.485628 4.663091 4.678777 3.815436 2.384124 18 C 4.847798 5.426174 5.058391 4.340417 2.785649 19 C 4.741971 5.335279 4.410791 3.855618 2.433616 20 C 4.282418 4.464681 3.141439 2.575060 1.390604 21 C 5.592756 4.603354 2.497442 1.472522 2.425418 22 C 6.770790 5.501936 3.562966 2.556026 3.608965 23 C 8.786018 7.184747 5.606671 4.706807 5.825932 24 C 8.968063 7.606334 5.666940 4.772797 5.748177 25 C 10.324670 9.031845 6.987472 6.140734 7.022882 26 C 11.442083 10.006117 8.098151 7.267249 8.223405 27 C 12.700815 11.326656 9.333756 8.525220 9.418239 28 C 12.948107 11.755961 9.596191 8.809802 9.573125 29 C 11.978234 10.945870 8.685514 7.912897 8.569992 30 C 10.639248 9.576094 7.346323 6.542740 7.242261 31 C 14.317995 13.163540 10.968462 10.203218 10.926078 32 H 1.077335 3.125969 4.441443 5.199539 4.728759 33 H 3.142880 1.075933 2.840743 3.308822 3.995760 34 H 4.282106 3.495286 3.790392 2.785243 2.174722 35 H 5.598796 6.358743 6.126811 5.422442 3.867315 36 H 5.844248 5.198172 2.903765 2.187073 2.666866 37 H 9.624069 7.911679 6.513324 5.650287 6.786147 38 H 11.426884 9.846731 8.134370 7.308612 8.355218 39 H 13.573560 12.114414 10.208652 9.407717 10.344276 40 H 12.357073 11.479127 9.141028 8.408393 8.944434 41 H 9.923950 9.025101 6.717570 5.936746 6.512909 42 H 3.739528 3.331359 1.083224 2.176254 2.843717 43 H 4.119797 2.786503 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550703 4.677726 4.974501 4.273517 2.991216 22 C 4.497213 5.667530 6.084635 5.491589 4.283303 23 C 6.433451 7.632070 8.226983 7.791541 6.642433 24 C 6.547999 7.637604 8.002295 7.396749 6.291637 25 C 7.853340 8.855841 9.102867 8.433921 7.407388 26 C 8.964091 10.004531 10.345996 9.747426 8.710727 27 C 10.189052 11.167684 11.419670 10.775183 9.795628 28 C 10.430985 11.308478 11.391174 10.650551 9.754436 29 C 9.500120 10.312215 10.280145 9.467319 8.615192 30 C 8.177336 9.045240 9.079718 8.286939 7.365948 31 C 11.789947 12.620310 12.642763 11.881135 11.038020 32 H 4.729231 4.848760 5.041813 5.011858 4.815543 33 H 4.036448 5.143748 6.065114 6.030920 5.070605 34 H 1.079269 2.127079 3.392539 3.892157 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948717 4.855137 4.842918 3.902200 2.688040 37 H 7.290117 8.496615 9.169831 8.804052 7.668152 38 H 8.999379 10.108104 10.586744 10.078874 8.998287 39 H 11.063587 12.066990 12.379566 11.778193 10.786661 40 H 9.919650 10.634321 10.463406 9.584557 8.825387 41 H 7.519199 8.317535 8.238554 7.371678 6.491838 42 H 4.060298 5.003691 5.087461 4.185637 2.943757 43 H 4.395974 5.619328 6.096596 5.470389 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792431 3.598290 2.551850 1.467538 0.000000 26 C 6.004179 4.716135 3.012332 2.499826 1.397100 27 C 7.200493 5.971300 4.393824 3.765317 2.413226 28 C 7.394433 6.315386 5.204325 4.250429 2.783114 29 C 6.455594 5.537948 4.960780 3.745437 2.413816 30 C 5.092613 4.157583 3.789332 2.470633 1.398124 31 C 8.773063 7.727935 6.606958 5.678413 4.211122 32 H 6.503657 7.732524 9.807534 9.938759 11.272442 33 H 4.631630 5.287275 6.662878 7.261672 8.710585 34 H 3.879965 4.602663 6.243946 6.587562 7.955478 35 H 6.012230 7.084231 9.178130 8.922917 9.965467 36 H 1.080704 2.083065 4.441432 3.854081 4.912416 37 H 4.818310 3.473109 1.077488 2.232653 2.933935 38 H 6.183194 4.826871 2.704195 2.736409 2.159553 39 H 8.131415 6.855858 5.044654 4.638416 3.393148 40 H 6.937095 6.179308 5.903193 4.610612 3.394477 41 H 4.466058 3.771743 4.062182 2.659465 2.142663 42 H 2.683857 3.863076 6.046908 5.865848 7.061309 43 H 2.811375 3.521793 5.224710 5.426337 6.748049 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423531 13.663361 13.857824 12.841818 11.519272 33 H 9.571727 10.922358 11.468957 10.768541 9.397756 34 H 8.950865 10.230312 10.612003 9.794536 8.452738 35 H 11.205055 12.235172 12.155575 11.027887 9.879930 36 H 6.234439 7.305033 7.293900 6.206738 4.909738 37 H 2.874394 4.204696 5.250113 5.291916 4.306343 38 H 1.080104 2.124025 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256095 9.406225 9.520417 8.510186 7.224792 43 H 7.745607 8.999749 9.366538 8.566509 7.241162 31 32 33 34 35 31 C 0.000000 32 H 15.211905 0.000000 33 H 12.888568 4.154640 0.000000 34 H 11.997312 5.009408 3.572253 0.000000 35 H 13.365399 5.625236 7.019788 4.248423 0.000000 36 H 8.610301 6.655279 5.400993 4.512646 5.829793 37 H 6.580143 10.663071 7.284523 6.992198 10.106258 38 H 4.566832 12.441861 9.307469 8.857458 11.472564 39 H 2.665477 14.556778 11.644461 11.036680 13.196294 40 H 2.667042 13.167247 11.389165 10.313652 11.154570 41 H 4.582822 10.756419 8.957264 7.908343 9.025030 42 H 10.843713 4.579111 3.826538 4.525507 6.120838 43 H 10.742672 5.144391 2.779159 4.438953 7.172006 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585166 2.201497 0.000000 39 H 8.301856 4.644656 2.446031 0.000000 40 H 6.531428 6.313594 4.946141 4.292323 0.000000 41 H 4.104436 4.788716 4.288762 4.944385 2.472119 42 H 2.671297 7.015213 8.421315 10.333200 8.852949 43 H 3.371086 6.043236 7.693362 9.814023 9.103055 41 42 43 41 H 0.000000 42 H 6.493646 0.000000 43 H 6.735273 1.779717 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): 0.3356624 0.0584122 0.0556086 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 2821.9890435748 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 = 2821.9538534512 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= -0.000074 0.000041 -0.000023 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2334 1481. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2773 1224. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.84D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001212 -0.000000257 -0.000000558 2 9 -0.000001744 0.000002881 0.000000617 3 9 0.000001051 -0.000000011 0.000000412 4 8 -0.000001622 0.000000078 -0.000000605 5 1 -0.000001774 0.000000688 -0.000000355 6 7 -0.000002473 -0.000000411 -0.000001159 7 7 -0.000000814 -0.000000632 -0.000000598 8 7 -0.000001278 -0.000000780 -0.000000862 9 7 0.000000618 -0.000000296 0.000000103 10 7 0.000003635 -0.000000762 0.000001037 11 6 -0.000001597 -0.000000455 -0.000000788 12 6 -0.000002118 -0.000000634 -0.000001106 13 6 -0.000000668 -0.000000954 -0.000000672 14 6 -0.000000692 -0.000000034 -0.000000316 15 6 -0.000000464 0.000000678 0.000000203 16 6 -0.000001200 0.000001492 0.000000210 17 6 -0.000001040 0.000002186 0.000000580 18 6 -0.000000165 0.000002165 0.000000915 19 6 0.000000548 0.000001600 0.000000846 20 6 0.000000366 0.000000699 0.000000496 21 6 0.000000032 -0.000000138 -0.000000084 22 6 -0.000000133 -0.000000245 -0.000000097 23 6 -0.000000591 -0.000000386 -0.000000460 24 6 0.000000371 -0.000000363 -0.000000028 25 6 0.000001019 -0.000000450 0.000000170 26 6 0.000000766 -0.000000607 0.000000029 27 6 0.000001418 -0.000000690 0.000000245 28 6 0.000002391 -0.000000629 0.000000632 29 6 0.000002682 -0.000000475 0.000000802 30 6 0.000001995 -0.000000414 0.000000572 31 6 0.000003069 -0.000000692 0.000000905 32 1 -0.000001544 -0.000000281 -0.000000713 33 1 -0.000002636 -0.000000719 -0.000001332 34 1 -0.000001935 0.000001503 -0.000000066 35 1 -0.000000036 0.000002819 0.000001255 36 1 0.000000753 -0.000000204 0.000000205 37 1 -0.000001025 -0.000000431 -0.000000607 38 1 0.000000024 -0.000000648 -0.000000265 39 1 0.000001224 -0.000000791 0.000000119 40 1 0.000003396 -0.000000426 0.000001111 41 1 0.000002202 -0.000000297 0.000000717 42 1 0.000000083 -0.000001182 -0.000000500 43 1 -0.000000881 -0.000001496 -0.000001008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003635 RMS 0.000001161 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 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 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 76 DE= -2.14D-11 DEPred=-1.23D-11 R= 1.74D+00 Trust test= 1.74D+00 RLast= 1.56D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00087 0.00330 0.00506 0.00613 0.00984 Eigenvalues --- 0.01171 0.01348 0.01516 0.01619 0.01839 Eigenvalues --- 0.01870 0.01883 0.01954 0.02083 0.02118 Eigenvalues --- 0.02122 0.02149 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02234 0.02254 0.02257 0.02273 Eigenvalues --- 0.02323 0.02371 0.02479 0.02501 0.02509 Eigenvalues --- 0.02712 0.02867 0.03779 0.04692 0.05423 Eigenvalues --- 0.05555 0.06423 0.06517 0.07167 0.07414 Eigenvalues --- 0.07966 0.08363 0.09128 0.11999 0.12714 Eigenvalues --- 0.14330 0.15751 0.15893 0.15949 0.15979 Eigenvalues --- 0.16004 0.16008 0.16016 0.16067 0.16096 Eigenvalues --- 0.16147 0.16709 0.19883 0.21580 0.22082 Eigenvalues --- 0.22713 0.23014 0.23070 0.23698 0.23812 Eigenvalues --- 0.23931 0.24333 0.24775 0.24914 0.25014 Eigenvalues --- 0.25164 0.25719 0.25868 0.26030 0.27052 Eigenvalues --- 0.28541 0.29608 0.33064 0.34093 0.34743 Eigenvalues --- 0.34920 0.35394 0.35535 0.35782 0.35853 Eigenvalues --- 0.35878 0.35931 0.35953 0.36148 0.36309 Eigenvalues --- 0.36444 0.36473 0.36815 0.38257 0.40889 Eigenvalues --- 0.41267 0.41381 0.42047 0.42404 0.42969 Eigenvalues --- 0.44042 0.45383 0.45715 0.46250 0.46500 Eigenvalues --- 0.46902 0.47140 0.47551 0.47727 0.50122 Eigenvalues --- 0.50336 0.52149 0.52238 0.52589 0.53537 Eigenvalues --- 0.53923 0.54899 0.55919 0.57320 0.57909 Eigenvalues --- 0.60775 0.67181 1.28884 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-1.24948573D-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: 0.47068 0.52932 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002586 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 3.33857 -0.00000 -0.00000 -0.00000 -0.00000 3.33857 R2 3.16845 -0.00000 0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 0.00000 -0.00000 0.00000 0.00000 2.54961 R4 2.60348 0.00000 -0.00000 -0.00000 -0.00000 2.60348 R5 1.82366 0.00000 -0.00000 0.00000 0.00000 1.82366 R6 2.66043 0.00000 -0.00000 0.00000 -0.00000 2.66043 R7 2.56481 -0.00000 -0.00000 -0.00000 -0.00000 2.56481 R8 2.49036 0.00000 -0.00000 0.00000 0.00000 2.49036 R9 2.55377 -0.00000 -0.00000 -0.00000 -0.00000 2.55377 R10 2.48893 0.00000 0.00000 0.00000 0.00000 2.48893 R11 2.53972 -0.00000 0.00000 -0.00000 -0.00000 2.53972 R12 2.71945 0.00000 -0.00000 0.00000 0.00000 2.71945 R13 2.53348 -0.00000 -0.00000 -0.00000 -0.00000 2.53348 R14 2.51833 -0.00000 0.00000 0.00000 0.00000 2.51833 R15 2.19015 -0.00000 0.00000 -0.00000 -0.00000 2.19015 R16 2.03587 -0.00000 -0.00000 0.00000 -0.00000 2.03587 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92227 -0.00000 -0.00000 -0.00000 -0.00000 2.92227 R19 2.04700 0.00000 -0.00000 0.00000 -0.00000 2.04700 R20 2.05588 0.00000 -0.00000 0.00000 -0.00000 2.05588 R21 2.93882 -0.00000 0.00000 -0.00000 -0.00000 2.93882 R22 2.78266 -0.00000 0.00000 -0.00000 -0.00000 2.78266 R23 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R24 2.62786 0.00000 0.00000 0.00000 0.00000 2.62786 R25 2.61310 0.00000 -0.00000 0.00000 -0.00000 2.61310 R26 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R27 2.63003 0.00000 0.00000 -0.00000 0.00000 2.63003 R28 2.61775 0.00000 0.00000 0.00000 0.00000 2.61775 R29 2.05252 0.00000 -0.00000 0.00000 0.00000 2.05252 R30 2.58171 0.00000 0.00000 -0.00000 0.00000 2.58171 R31 2.60113 0.00000 0.00000 0.00000 0.00000 2.60113 R32 2.04223 -0.00000 -0.00000 0.00000 0.00000 2.04223 R33 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R34 2.03616 -0.00000 -0.00000 0.00000 -0.00000 2.03616 R35 2.77325 0.00000 0.00000 -0.00000 0.00000 2.77325 R36 2.64014 0.00000 0.00000 -0.00000 0.00000 2.64014 R37 2.64207 -0.00000 0.00000 -0.00000 0.00000 2.64207 R38 2.61230 0.00000 -0.00000 0.00000 -0.00000 2.61230 R39 2.04110 -0.00000 -0.00000 0.00000 -0.00000 2.04110 R40 2.64058 0.00000 -0.00000 -0.00000 -0.00000 2.64058 R41 2.04052 0.00000 -0.00000 0.00000 0.00000 2.04052 R42 2.64229 0.00000 -0.00000 0.00000 -0.00000 2.64229 R43 2.69855 0.00000 -0.00000 0.00000 0.00000 2.69855 R44 2.61004 0.00000 -0.00000 0.00000 -0.00000 2.61004 R45 2.04086 0.00000 0.00000 0.00000 0.00000 2.04086 R46 2.04025 -0.00000 -0.00000 0.00000 -0.00000 2.04025 A1 1.55281 -0.00000 0.00000 0.00000 0.00000 1.55281 A2 1.90712 0.00000 0.00000 -0.00000 0.00000 1.90712 A3 1.78887 -0.00000 -0.00000 0.00000 -0.00000 1.78887 A4 1.78510 -0.00000 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2.10828 A60 2.07166 -0.00000 -0.00000 0.00000 -0.00000 2.07165 A61 2.08848 0.00000 0.00000 -0.00000 0.00000 2.08848 A62 2.09983 -0.00000 -0.00000 -0.00000 -0.00000 2.09983 A63 2.09488 -0.00000 0.00000 0.00000 0.00000 2.09488 A64 2.09907 -0.00000 -0.00000 0.00000 -0.00000 2.09907 A65 2.09150 0.00000 0.00000 0.00000 0.00000 2.09150 A66 2.09262 -0.00000 0.00000 -0.00000 0.00000 2.09262 A67 2.08761 0.00000 0.00000 -0.00000 0.00000 2.08761 A68 2.09416 -0.00000 -0.00000 0.00000 -0.00000 2.09416 A69 2.10141 0.00000 -0.00000 0.00000 0.00000 2.10141 A70 2.10431 0.00000 0.00000 -0.00000 0.00000 2.10431 A71 2.07958 0.00000 -0.00000 0.00000 0.00000 2.07958 A72 2.09930 -0.00000 -0.00000 -0.00000 -0.00000 2.09930 A73 3.14200 0.00000 -0.00000 0.00000 0.00000 3.14200 A74 3.14126 -0.00000 -0.00000 0.00000 -0.00000 3.14126 D1 -0.00594 0.00000 0.00000 -0.00000 0.00000 -0.00594 D2 3.08046 0.00000 0.00000 -0.00000 0.00000 3.08046 D3 0.00231 -0.00000 0.00000 0.00000 0.00000 0.00231 D4 3.13792 -0.00000 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0.00000 0.07767 D59 3.13592 0.00000 0.00000 -0.00000 -0.00000 3.13592 D60 -0.05089 -0.00000 -0.00000 -0.00000 -0.00000 -0.05089 D61 0.05206 -0.00000 0.00000 -0.00000 -0.00000 0.05206 D62 -3.13475 -0.00000 -0.00000 -0.00000 -0.00000 -3.13475 D63 -3.10158 0.00000 -0.00000 0.00000 0.00000 -3.10158 D64 0.08206 0.00000 0.00000 0.00000 0.00000 0.08206 D65 0.08591 0.00000 0.00000 0.00000 0.00000 0.08592 D66 -3.01363 0.00000 0.00000 0.00000 0.00000 -3.01363 D67 -0.03782 -0.00000 -0.00000 -0.00000 -0.00000 -0.03782 D68 3.05958 -0.00000 -0.00000 -0.00000 -0.00000 3.05958 D69 3.05048 0.00000 -0.00000 0.00000 -0.00000 3.05048 D70 -0.04363 -0.00000 -0.00000 -0.00000 -0.00000 -0.04363 D71 0.08517 -0.00000 0.00000 -0.00000 0.00000 0.08518 D72 -3.11610 0.00000 0.00000 -0.00000 0.00000 -3.11610 D73 -3.06508 -0.00000 0.00000 -0.00000 0.00000 -3.06508 D74 0.01683 -0.00000 0.00000 -0.00000 0.00000 0.01683 D75 0.00174 0.00000 -0.00000 -0.00000 -0.00000 0.00174 D76 3.13365 -0.00000 0.00000 0.00000 0.00000 3.13365 D77 -3.13332 0.00000 -0.00000 -0.00000 -0.00000 -3.13333 D78 -0.00141 -0.00000 -0.00000 0.00000 -0.00000 -0.00141 D79 -3.08869 -0.00000 -0.00004 -0.00000 -0.00004 -3.08873 D80 0.05396 -0.00000 -0.00004 -0.00000 -0.00004 0.05392 D81 0.06314 -0.00000 -0.00004 -0.00000 -0.00004 0.06310 D82 -3.07740 -0.00000 -0.00004 -0.00000 -0.00004 -3.07744 D83 -3.13849 0.00000 0.00000 -0.00000 0.00000 -3.13849 D84 0.00762 -0.00000 -0.00000 -0.00000 -0.00000 0.00762 D85 0.00205 0.00000 -0.00000 -0.00000 -0.00000 0.00205 D86 -3.13503 -0.00000 -0.00000 -0.00000 -0.00000 -3.13503 D87 3.13865 0.00000 -0.00000 0.00000 -0.00000 3.13865 D88 -0.00152 -0.00000 -0.00000 0.00000 -0.00000 -0.00152 D89 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D90 3.14110 -0.00000 0.00000 0.00000 0.00000 3.14110 D91 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D92 -3.14097 -0.00000 -0.00000 0.00000 -0.00000 -3.14097 D93 3.13654 0.00000 0.00000 0.00000 0.00000 3.13655 D94 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00380 D95 -0.00096 0.00000 0.00000 -0.00000 0.00000 -0.00096 D96 3.14090 0.00000 -0.00000 -0.00000 -0.00000 3.14090 D97 3.13939 0.00000 0.00000 0.00000 0.00000 3.13939 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00193 D99 0.00110 0.00000 0.00000 -0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 -0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 -0.00000 0.00000 -3.14077 D102 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00012 D103 0.00035 -0.00000 -0.00000 0.00000 -0.00000 0.00035 D104 3.14051 0.00000 -0.00000 0.00000 -0.00000 3.14051 D105 -3.14053 -0.00000 -0.00000 0.00000 -0.00000 -3.14053 D106 -0.00037 0.00000 -0.00000 -0.00000 -0.00000 -0.00037 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=-1.128749D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232988 5.345030 7.761932 2 9 0 -0.190507 7.364957 1.404118 3 9 0 2.984920 10.101591 4.850508 4 8 0 2.750453 5.900376 5.089308 5 1 0 1.807514 5.708604 5.015877 6 7 0 4.881589 6.221706 1.538580 7 7 0 4.823725 8.230828 2.567277 8 7 0 4.701906 7.230225 3.467404 9 7 0 1.897488 7.717778 8.766771 10 7 0 -0.126121 9.166919 15.928871 11 6 0 4.932426 7.573719 1.431011 12 6 0 4.726899 6.044479 2.835256 13 6 0 4.432866 7.515266 4.852069 14 6 0 2.936210 7.293472 5.171724 15 6 0 2.054724 8.057731 4.143423 16 6 0 1.276309 7.346433 3.231456 17 6 0 0.556280 8.057445 2.289046 18 6 0 0.540327 9.448888 2.264294 19 6 0 1.343761 10.158564 3.141664 20 6 0 2.091771 9.443500 4.033641 21 6 0 2.580966 7.822247 6.499323 22 6 0 2.227450 7.106036 7.620355 23 6 0 1.797230 5.503446 9.373219 24 6 0 1.660100 6.849269 9.749259 25 6 0 1.279789 7.324117 11.084756 26 6 0 1.086457 6.437881 12.147346 27 6 0 0.724787 6.907748 13.396091 28 6 0 0.552448 8.280026 13.595321 29 6 0 0.745418 9.175293 12.538751 30 6 0 1.106519 8.695444 11.294968 31 6 0 0.178045 8.769363 14.883568 32 1 0 5.059811 8.087032 0.492431 33 1 0 4.632986 5.108150 3.356888 34 1 0 1.257847 6.267788 3.199757 35 1 0 -0.142547 9.934025 1.572889 36 1 0 2.587619 8.896363 6.618275 37 1 0 1.651087 4.629205 9.985857 38 1 0 1.220069 5.374657 12.011964 39 1 0 0.576744 6.220012 14.215273 40 1 0 0.611341 10.235034 12.697893 41 1 0 1.257341 9.376959 10.471289 42 1 0 4.710497 8.546193 5.035052 43 1 0 5.017466 6.852207 5.486244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097551 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802505 4.447515 4.551040 0.965040 0.000000 6 N 6.820099 5.201082 5.442400 4.153633 4.669561 7 N 6.482607 5.219692 3.477657 4.011247 4.631931 8 N 5.300235 5.311403 3.620187 2.864829 3.618095 9 N 2.598499 7.661127 4.711920 4.189777 4.256064 10 N 9.320468 14.636245 11.544796 11.680800 11.610010 11 C 7.234264 5.127255 4.677165 4.576486 5.108326 12 C 5.566054 5.288922 4.853440 3.001309 3.659335 13 C 4.244608 5.769448 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407840 1.951935 15 C 4.525940 3.608988 2.354272 2.456200 2.518072 16 C 5.044409 2.343300 3.623751 2.777732 2.479681 17 C 6.334116 1.349196 4.078959 4.160386 3.810282 18 C 7.066171 2.369977 3.618088 5.045523 4.813179 19 C 6.731100 3.630053 2.369978 4.889199 4.850761 20 C 5.542342 4.055062 1.377705 3.755267 3.872343 21 C 2.802119 5.818187 2.842038 2.389656 2.695613 22 C 1.766696 6.674965 4.149599 2.851902 2.985376 23 C 1.676672 8.421573 6.558084 4.406595 4.362182 24 C 2.557422 8.563413 6.027479 4.878976 4.871114 25 C 3.983282 9.791741 7.034749 6.335241 6.302354 26 C 4.662694 10.858502 8.382767 7.271430 7.204833 27 C 6.038254 12.035540 9.398714 8.609341 8.534532 28 C 6.742911 12.248051 9.257796 9.101989 9.044018 29 C 6.300935 11.319599 8.061172 8.380897 8.351025 30 C 4.997655 10.063866 6.858331 7.001795 6.988533 31 C 8.164959 13.557425 10.503128 10.525013 10.459194 32 H 8.267717 5.377583 5.230339 5.589802 6.057716 33 H 5.022003 5.672087 5.466395 2.678215 3.331079 34 H 4.755609 2.554570 4.517278 2.435830 1.978158 35 H 8.062648 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103329 2.176103 3.367520 3.652130 37 H 2.407666 9.193588 7.622200 5.176936 5.088249 38 H 4.369171 10.884733 8.760425 7.109262 7.028644 39 H 6.719699 12.885079 10.419443 9.386715 9.295441 40 H 7.134815 11.680310 8.199582 9.014190 8.996264 41 H 4.954690 9.399894 5.924762 6.578885 6.597048 42 H 4.880714 6.212797 2.330436 3.293185 4.059507 43 H 3.899187 6.636991 3.885086 2.490561 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961773 6.874577 6.015460 0.000000 10 N 15.518759 14.279686 13.503658 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781472 14.308885 13 C 3.585227 2.425917 1.439071 4.668410 12.091645 14 C 4.258276 3.350297 2.454870 3.766078 11.340365 15 C 4.259972 3.190857 2.854705 4.638495 12.036742 16 C 4.138706 3.715838 3.435679 5.582425 12.903694 17 C 4.758302 4.280018 4.388512 6.623831 13.701876 18 C 5.457831 4.463515 4.867101 6.864461 13.683724 19 C 5.530367 4.019482 4.467484 6.156775 12.909553 20 C 4.938458 3.329320 3.468720 5.041665 12.103389 21 C 5.697680 4.545095 3.747187 2.370522 9.902163 22 C 6.694362 5.791321 4.835842 1.340661 8.877948 23 C 8.450487 7.932158 6.804232 2.298064 7.752218 24 C 8.842345 7.968569 6.989951 1.332645 6.837375 25 C 10.262443 9.269793 8.351273 2.430962 5.370098 26 C 11.269236 10.438370 9.436137 3.704618 4.818498 27 C 12.583728 11.653971 10.700481 4.843757 3.498982 28 C 12.974711 11.826410 10.995216 5.043823 2.586985 29 C 12.117563 10.814569 10.085952 4.204693 3.500366 30 C 10.749773 9.497688 8.737530 2.823693 4.818168 31 C 14.377155 13.174346 12.375907 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865739 16.320040 33 H 2.146638 3.226606 2.126069 6.599996 14.041989 34 H 3.986620 4.119349 3.586009 5.788200 13.128239 35 H 6.246954 5.343552 5.862461 7.799066 14.376471 36 H 6.182183 4.674793 4.144178 2.545855 9.701793 37 H 9.183065 8.835873 7.652649 3.329590 7.685618 38 H 11.127263 10.504578 9.411473 4.059604 5.615660 39 H 13.387690 12.560097 11.556565 5.802917 3.480617 40 H 12.604446 11.153044 10.533922 4.841949 3.481945 41 H 10.143179 8.746778 8.094931 2.463341 5.634118 42 H 4.202122 2.490420 2.046795 4.746052 11.935386 43 H 4.000006 3.233961 2.078026 4.609266 11.868565 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249276 3.197754 1.546399 0.000000 15 C 3.984046 3.592354 2.540080 1.555157 0.000000 16 C 4.081722 3.709263 3.552287 2.553961 1.394116 17 C 4.485629 4.663093 4.678778 3.815436 2.384124 18 C 4.847799 5.426175 5.058392 4.340417 2.785649 19 C 4.741970 5.335279 4.410792 3.855618 2.433616 20 C 4.282416 4.464680 3.141439 2.575060 1.390604 21 C 5.592756 4.603355 2.497442 1.472522 2.425417 22 C 6.770790 5.501938 3.562968 2.556026 3.608963 23 C 8.786020 7.184751 5.606675 4.706807 5.825928 24 C 8.968065 7.606338 5.666944 4.772798 5.748173 25 C 10.324672 9.031849 6.987476 6.140734 7.022878 26 C 11.442091 10.006129 8.098166 7.267251 8.223396 27 C 12.700822 11.326667 9.333769 8.525221 9.418230 28 C 12.948108 11.755965 9.596195 8.809801 9.573119 29 C 11.978229 10.945867 8.685508 7.912895 8.569991 30 C 10.639242 9.576090 7.346316 6.542738 7.242262 31 C 14.317995 13.163544 10.968466 10.203218 10.926072 32 H 1.077335 3.125969 4.441443 5.199538 4.728758 33 H 3.142880 1.075933 2.840743 3.308823 3.995761 34 H 4.282108 3.495289 3.790393 2.785244 2.174722 35 H 5.598798 6.358745 6.126812 5.422442 3.867315 36 H 5.844246 5.198172 2.903765 2.187073 2.666865 37 H 9.624071 7.911683 6.513327 5.650287 6.786144 38 H 11.426899 9.846750 8.134394 7.308616 8.355205 39 H 13.573571 12.114429 10.208671 9.407719 10.344264 40 H 12.357062 11.479119 9.141015 8.408390 8.944436 41 H 9.923938 9.025091 6.717552 5.936743 6.512915 42 H 3.739528 3.331358 1.083224 2.176254 2.843717 43 H 4.119797 2.786502 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550702 4.677724 4.974499 4.273515 2.991215 22 C 4.497210 5.667526 6.084631 5.491585 4.283301 23 C 6.433445 7.632062 8.226976 7.791536 6.642430 24 C 6.547993 7.637596 8.002287 7.396743 6.291634 25 C 7.853332 8.855831 9.102857 8.433913 7.407383 26 C 8.964073 10.004507 10.345972 9.747410 8.710719 27 C 10.189034 11.167660 11.419646 10.775166 9.795619 28 C 10.430976 11.308466 11.391161 10.650541 9.754430 29 C 9.500121 10.312216 10.280145 9.467316 8.615190 30 C 8.177339 9.045244 9.079720 8.286940 7.365947 31 C 11.789937 12.620296 12.642748 11.881123 11.038013 32 H 4.729232 4.848761 5.041814 5.011857 4.815541 33 H 4.036450 5.143750 6.065116 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948716 4.855135 4.842916 3.902199 2.688039 37 H 7.290111 8.496607 9.169823 8.804046 7.668149 38 H 8.999354 10.108070 10.586711 10.078853 8.998276 39 H 11.063564 12.066958 12.379534 11.778171 10.786650 40 H 9.919658 10.634331 10.463414 9.584560 8.825387 41 H 7.519213 8.317554 8.238570 7.371688 6.491842 42 H 4.060299 5.003693 5.087463 4.185639 2.943758 43 H 4.395974 5.619329 6.096596 5.470390 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792430 3.598290 2.551851 1.467538 0.000000 26 C 6.004181 4.716136 3.012332 2.499826 1.397100 27 C 7.200494 5.971301 4.393825 3.765318 2.413226 28 C 7.394432 6.315386 5.204327 4.250429 2.783114 29 C 6.455591 5.537947 4.960782 3.745437 2.413816 30 C 5.092610 4.157581 3.789334 2.470634 1.398124 31 C 8.773062 7.727935 6.606960 5.678414 4.211122 32 H 6.503655 7.732524 9.807536 9.938760 11.272442 33 H 4.631631 5.287278 6.662884 7.261677 8.710590 34 H 3.879964 4.602660 6.243940 6.587556 7.955471 35 H 6.012228 7.084226 9.178121 8.922907 9.965454 36 H 1.080704 2.083065 4.441432 3.854082 4.912416 37 H 4.818310 3.473108 1.077488 2.232654 2.933937 38 H 6.183198 4.826874 2.704195 2.736410 2.159553 39 H 8.131417 6.855859 5.044654 4.638417 3.393148 40 H 6.937091 6.179306 5.903195 4.610612 3.394477 41 H 4.466053 3.771741 4.062184 2.659465 2.142663 42 H 2.683857 3.863078 6.046911 5.865852 7.061313 43 H 2.811376 3.521796 5.224716 5.426344 6.748056 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423538 13.663366 13.857824 12.841812 11.519266 33 H 9.571740 10.922371 11.468962 10.768540 9.397753 34 H 8.950847 10.230295 10.611995 9.794538 8.452742 35 H 11.205026 12.235143 12.155558 11.027886 9.879932 36 H 6.234441 7.305034 7.293899 6.206734 4.909734 37 H 2.874395 4.204698 5.250117 5.291920 4.306347 38 H 1.080104 2.124024 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256111 9.406240 9.520421 8.510177 7.224782 43 H 7.745630 8.999770 9.366545 8.566503 7.241153 31 32 33 34 35 31 C 0.000000 32 H 15.211905 0.000000 33 H 12.888574 4.154640 0.000000 34 H 11.997304 5.009410 3.572256 0.000000 35 H 13.365380 5.625238 7.019789 4.248423 0.000000 36 H 8.610299 6.655277 5.400994 4.512645 5.829791 37 H 6.580147 10.663072 7.284528 6.992192 10.106249 38 H 4.566832 12.441874 9.307490 8.857432 11.472525 39 H 2.665477 14.556787 11.644478 11.036656 13.196255 40 H 2.667042 13.167236 11.389159 10.313660 11.154580 41 H 4.582822 10.756407 8.957255 7.908358 9.025050 42 H 10.843716 4.579111 3.826537 4.525509 6.120840 43 H 10.742680 5.144391 2.779158 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585171 2.201495 0.000000 39 H 8.301859 4.644657 2.446030 0.000000 40 H 6.531422 6.313598 4.946141 4.292323 0.000000 41 H 4.104428 4.788720 4.288762 4.944385 2.472119 42 H 2.671296 7.015216 8.421343 10.333222 8.852931 43 H 3.371087 6.043241 7.693399 9.814053 9.103039 41 42 43 41 H 0.000000 42 H 6.493622 0.000000 43 H 6.735249 1.779717 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): 0.3356620 0.0584122 0.0556087 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 2821.9891784608 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 = 2821.9539883375 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1123. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2001 738. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1123. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3156 1081. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.54D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001202 -0.000000261 -0.000000592 2 9 -0.000001742 0.000002890 0.000000625 3 9 0.000001005 -0.000000040 0.000000364 4 8 -0.000001623 0.000000067 -0.000000591 5 1 -0.000001759 0.000000705 -0.000000363 6 7 -0.000002440 -0.000000433 -0.000001122 7 7 -0.000000843 -0.000000632 -0.000000618 8 7 -0.000001228 -0.000000793 -0.000000823 9 7 0.000000623 -0.000000287 0.000000114 10 7 0.000003632 -0.000000755 0.000001069 11 6 -0.000001598 -0.000000422 -0.000000804 12 6 -0.000002182 -0.000000652 -0.000001131 13 6 -0.000000642 -0.000000953 -0.000000669 14 6 -0.000000696 -0.000000084 -0.000000291 15 6 -0.000000505 0.000000799 0.000000135 16 6 -0.000001226 0.000001487 0.000000194 17 6 -0.000001036 0.000002174 0.000000585 18 6 -0.000000140 0.000002213 0.000000933 19 6 0.000000592 0.000001434 0.000000901 20 6 0.000000379 0.000000786 0.000000494 21 6 0.000000034 -0.000000162 -0.000000060 22 6 -0.000000104 -0.000000213 -0.000000152 23 6 -0.000000640 -0.000000371 -0.000000400 24 6 0.000000344 -0.000000382 -0.000000028 25 6 0.000001039 -0.000000470 0.000000188 26 6 0.000000777 -0.000000602 0.000000030 27 6 0.000001442 -0.000000662 0.000000251 28 6 0.000002382 -0.000000608 0.000000644 29 6 0.000002649 -0.000000495 0.000000822 30 6 0.000001978 -0.000000403 0.000000591 31 6 0.000003086 -0.000000714 0.000000824 32 1 -0.000001537 -0.000000279 -0.000000717 33 1 -0.000002634 -0.000000710 -0.000001333 34 1 -0.000001930 0.000001503 -0.000000067 35 1 -0.000000035 0.000002820 0.000001244 36 1 0.000000761 -0.000000204 0.000000201 37 1 -0.000001023 -0.000000437 -0.000000586 38 1 0.000000051 -0.000000658 -0.000000276 39 1 0.000001237 -0.000000789 0.000000119 40 1 0.000003386 -0.000000440 0.000001103 41 1 0.000002185 -0.000000297 0.000000702 42 1 0.000000076 -0.000001181 -0.000000501 43 1 -0.000000891 -0.000001491 -0.000001012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003632 RMS 0.000001160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000038 RMS 0.000000008 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 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 77 DE= -4.09D-12 DEPred=-1.13D-11 R= 3.63D-01 Trust test= 3.63D-01 RLast= 8.30D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00088 0.00353 0.00512 0.00611 0.00974 Eigenvalues --- 0.01172 0.01349 0.01510 0.01620 0.01839 Eigenvalues --- 0.01871 0.01879 0.01962 0.02081 0.02118 Eigenvalues --- 0.02121 0.02143 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02233 0.02253 0.02257 0.02272 Eigenvalues --- 0.02320 0.02374 0.02478 0.02499 0.02508 Eigenvalues --- 0.02712 0.02870 0.03775 0.04688 0.05418 Eigenvalues --- 0.05555 0.06431 0.06506 0.07166 0.07370 Eigenvalues --- 0.07963 0.08360 0.09124 0.11938 0.12694 Eigenvalues --- 0.14190 0.15746 0.15886 0.15945 0.15976 Eigenvalues --- 0.16004 0.16007 0.16016 0.16064 0.16093 Eigenvalues --- 0.16147 0.16703 0.19916 0.21522 0.22076 Eigenvalues --- 0.22708 0.23014 0.23060 0.23700 0.23814 Eigenvalues --- 0.23914 0.24313 0.24775 0.24911 0.25013 Eigenvalues --- 0.25160 0.25717 0.25867 0.26024 0.27060 Eigenvalues --- 0.28541 0.29613 0.33061 0.34034 0.34732 Eigenvalues --- 0.34921 0.35398 0.35533 0.35781 0.35853 Eigenvalues --- 0.35878 0.35930 0.35953 0.36143 0.36310 Eigenvalues --- 0.36442 0.36472 0.36815 0.38257 0.40879 Eigenvalues --- 0.41273 0.41349 0.41942 0.42340 0.42968 Eigenvalues --- 0.44036 0.45376 0.45682 0.46247 0.46487 Eigenvalues --- 0.46899 0.47141 0.47551 0.47717 0.50133 Eigenvalues --- 0.50330 0.52031 0.52224 0.52583 0.53520 Eigenvalues --- 0.53956 0.54875 0.55906 0.57324 0.57918 Eigenvalues --- 0.60785 0.67140 1.28882 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-1.33874315D-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= 8.75993910D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001892 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 3.33857 0.00000 0.00000 0.00000 0.00000 3.33857 R2 3.16845 0.00000 0.00000 0.00000 0.00000 3.16845 R3 2.54961 0.00000 0.00000 0.00000 0.00000 2.54961 R4 2.60348 -0.00000 0.00000 -0.00000 -0.00000 2.60348 R5 1.82366 -0.00000 0.00000 -0.00000 -0.00000 1.82366 R6 2.66043 0.00000 0.00000 0.00000 0.00000 2.66043 R7 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R8 2.49036 -0.00000 0.00000 -0.00000 -0.00000 2.49036 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48893 -0.00000 0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 0.00000 0.00000 0.00000 0.00000 2.53972 R12 2.71945 0.00000 0.00000 -0.00000 -0.00000 2.71945 R13 2.53348 0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.51833 0.00000 0.00000 -0.00000 -0.00000 2.51833 R15 2.19015 0.00000 0.00000 0.00000 0.00000 2.19015 R16 2.03587 0.00000 0.00000 0.00000 0.00000 2.03587 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92227 -0.00000 0.00000 0.00000 0.00000 2.92227 R19 2.04700 -0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05588 -0.00000 0.00000 0.00000 0.00000 2.05588 R21 2.93882 0.00000 0.00000 0.00000 0.00000 2.93882 R22 2.78266 0.00000 0.00000 0.00000 0.00000 2.78266 R23 2.63450 0.00000 0.00000 -0.00000 -0.00000 2.63450 R24 2.62786 -0.00000 0.00000 -0.00000 -0.00000 2.62786 R25 2.61310 -0.00000 0.00000 0.00000 0.00000 2.61310 R26 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R27 2.63003 0.00000 0.00000 -0.00000 -0.00000 2.63003 R28 2.61775 0.00000 0.00000 0.00000 0.00000 2.61775 R29 2.05252 0.00000 0.00000 0.00000 0.00000 2.05252 R30 2.58171 -0.00000 0.00000 -0.00000 -0.00000 2.58171 R31 2.60113 -0.00000 0.00000 -0.00000 -0.00000 2.60113 R32 2.04223 -0.00000 0.00000 -0.00000 -0.00000 2.04223 R33 2.65333 0.00000 0.00000 -0.00000 -0.00000 2.65333 R34 2.03616 0.00000 0.00000 0.00000 0.00000 2.03616 R35 2.77325 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2.25339 A8 1.95723 0.00000 0.00000 -0.00000 -0.00000 1.95723 A9 2.01034 0.00000 0.00000 -0.00000 -0.00000 2.01034 A10 2.15090 -0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 -0.00000 0.00000 0.00000 0.00000 2.12192 A12 1.92446 0.00000 0.00000 -0.00000 -0.00000 1.92446 A13 2.21970 0.00000 0.00000 0.00000 0.00000 2.21970 A14 2.13902 -0.00000 0.00000 -0.00000 -0.00000 2.13902 A15 1.92989 -0.00000 0.00000 0.00000 0.00000 1.92989 A16 1.87877 0.00000 0.00000 -0.00000 -0.00000 1.87877 A17 1.91740 -0.00000 0.00000 0.00000 0.00000 1.91740 A18 1.92798 0.00000 0.00000 -0.00000 -0.00000 1.92798 A19 1.88826 -0.00000 0.00000 0.00000 0.00000 1.88826 A20 1.92181 0.00000 0.00000 0.00000 0.00000 1.92181 A21 1.83125 -0.00000 0.00000 -0.00000 -0.00000 1.83125 A22 1.95281 0.00000 0.00000 0.00000 0.00000 1.95281 A23 1.95658 -0.00000 0.00000 -0.00000 -0.00000 1.95658 A24 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A25 1.94803 0.00000 0.00000 -0.00000 -0.00000 1.94803 A26 1.85764 0.00000 0.00000 0.00000 0.00000 1.85764 A27 2.09242 0.00000 0.00000 -0.00000 -0.00000 2.09242 A28 2.12566 -0.00000 0.00000 -0.00000 -0.00000 2.12566 A29 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 A30 2.06487 -0.00000 0.00000 0.00000 0.00000 2.06487 A31 2.13967 0.00000 0.00000 -0.00000 -0.00000 2.13967 A32 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A33 2.06157 0.00000 0.00000 0.00000 0.00000 2.06157 A34 2.08879 0.00000 0.00000 0.00000 0.00000 2.08879 A35 2.13195 -0.00000 0.00000 -0.00000 -0.00000 2.13195 A36 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A37 2.05453 0.00000 0.00000 0.00000 0.00000 2.05453 A38 2.14004 0.00000 0.00000 0.00000 0.00000 2.14004 A39 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 A40 2.03362 -0.00000 0.00000 0.00000 0.00000 2.03362 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.16342 -0.00000 0.00000 -0.00000 -0.00000 2.16342 A43 2.22609 -0.00000 0.00000 -0.00000 -0.00000 2.22609 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01429 0.00000 0.00000 0.00000 0.00000 2.01429 A46 1.96825 -0.00000 0.00000 0.00000 0.00000 1.96825 A47 2.19335 -0.00000 0.00000 -0.00000 -0.00000 2.19335 A48 2.12024 0.00000 0.00000 -0.00000 -0.00000 2.12024 A49 1.95338 -0.00000 0.00000 -0.00000 -0.00000 1.95338 A50 2.10018 -0.00000 0.00000 0.00000 0.00000 2.10018 A51 2.22961 0.00000 0.00000 -0.00000 -0.00000 2.22961 A52 1.99306 -0.00000 0.00000 0.00000 0.00000 1.99306 A53 2.10157 0.00000 0.00000 0.00000 0.00000 2.10157 A54 2.18851 -0.00000 0.00000 -0.00000 -0.00000 2.18851 A55 2.12087 0.00000 0.00000 -0.00000 -0.00000 2.12087 A56 2.07865 0.00000 0.00000 0.00000 0.00000 2.07865 A57 2.08366 -0.00000 0.00000 0.00000 0.00000 2.08366 A58 2.10324 -0.00000 0.00000 -0.00000 -0.00000 2.10324 A59 2.10828 0.00000 0.00000 -0.00000 -0.00000 2.10828 A60 2.07165 0.00000 0.00000 0.00000 0.00000 2.07166 A61 2.08848 0.00000 0.00000 -0.00000 -0.00000 2.08848 A62 2.09983 -0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09488 0.00000 0.00000 -0.00000 -0.00000 2.09488 A64 2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A65 2.09150 -0.00000 0.00000 -0.00000 -0.00000 2.09150 A66 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A67 2.08761 0.00000 0.00000 -0.00000 -0.00000 2.08761 A68 2.09416 0.00000 0.00000 0.00000 0.00000 2.09416 A69 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A70 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A71 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A73 3.14200 -0.00000 0.00000 0.00000 0.00000 3.14200 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00594 -0.00000 0.00000 -0.00000 -0.00000 -0.00594 D2 3.08046 -0.00000 0.00000 -0.00000 -0.00000 3.08046 D3 0.00231 0.00000 0.00000 -0.00000 -0.00000 0.00231 D4 3.13792 0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.84931 0.00000 0.00000 -0.00000 -0.00000 -2.84931 D6 -0.76889 -0.00000 0.00000 -0.00000 -0.00000 -0.76889 D7 1.31659 0.00000 0.00000 0.00000 0.00000 1.31659 D8 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D9 3.13666 -0.00000 0.00000 -0.00000 -0.00000 3.13666 D10 -0.01124 -0.00000 0.00000 -0.00000 -0.00000 -0.01124 D11 3.13337 -0.00000 0.00000 -0.00000 -0.00000 3.13337 D12 -0.01275 -0.00000 0.00000 0.00000 0.00000 -0.01275 D13 -3.04142 -0.00000 0.00000 -0.00000 -0.00000 -3.04142 D14 0.00595 0.00000 0.00000 -0.00000 -0.00000 0.00595 D15 -3.12773 0.00000 0.00000 0.00000 0.00000 -3.12773 D16 0.01589 0.00000 0.00000 0.00000 0.00000 0.01589 D17 -3.12856 0.00000 0.00000 0.00000 0.00000 -3.12856 D18 3.03232 0.00000 0.00000 0.00000 0.00000 3.03233 D19 -0.11212 0.00000 0.00000 0.00000 0.00000 -0.11212 D20 1.76021 0.00000 0.00000 0.00000 0.00000 1.76021 D21 -0.34729 0.00000 0.00000 0.00000 0.00000 -0.34728 D22 -2.43999 -0.00000 0.00000 0.00000 0.00000 -2.43999 D23 -1.24429 0.00000 0.00000 0.00000 0.00000 -1.24429 D24 2.93140 0.00000 0.00000 0.00000 0.00000 2.93140 D25 0.83869 -0.00000 0.00000 0.00000 0.00000 0.83870 D26 0.00804 0.00000 0.00000 0.00000 0.00000 0.00804 D27 -3.08098 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0.10710 0.00000 0.00000 0.00000 0.00000 0.10711 D46 -3.02570 0.00000 0.00000 0.00000 0.00000 -3.02570 D47 -1.94156 0.00000 0.00000 0.00000 0.00000 -1.94156 D48 1.20882 0.00000 0.00000 0.00000 0.00000 1.20882 D49 2.24751 0.00000 0.00000 0.00000 0.00000 2.24751 D50 -0.88530 0.00000 0.00000 0.00000 0.00000 -0.88530 D51 -3.08673 0.00000 0.00000 0.00000 0.00000 -3.08673 D52 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D53 -0.02846 0.00000 0.00000 0.00000 0.00000 -0.02846 D54 3.05321 -0.00000 0.00000 -0.00000 -0.00000 3.05321 D55 0.03888 -0.00000 0.00000 -0.00000 -0.00000 0.03888 D56 3.13427 -0.00000 0.00000 -0.00000 -0.00000 3.13427 D57 -3.01772 0.00000 0.00000 -0.00000 -0.00000 -3.01772 D58 0.07767 -0.00000 0.00000 -0.00000 -0.00000 0.07767 D59 3.13592 -0.00000 0.00000 0.00000 0.00000 3.13592 D60 -0.05089 0.00000 0.00000 0.00000 0.00000 -0.05089 D61 0.05206 0.00000 0.00000 0.00000 0.00000 0.05206 D62 -3.13475 0.00000 0.00000 0.00000 0.00000 -3.13475 D63 -3.10158 -0.00000 0.00000 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D82 -3.07744 0.00000 0.00000 0.00003 0.00003 -3.07741 D83 -3.13849 -0.00000 0.00000 -0.00000 -0.00000 -3.13849 D84 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D85 0.00205 -0.00000 0.00000 0.00000 0.00000 0.00205 D86 -3.13503 0.00000 0.00000 0.00000 0.00000 -3.13503 D87 3.13865 -0.00000 0.00000 0.00000 0.00000 3.13865 D88 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D89 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D90 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D91 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D94 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D97 3.13939 -0.00000 0.00000 -0.00000 -0.00000 3.13939 D98 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D106 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 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=-1.758905D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232976 5.345030 7.761930 2 9 0 -0.190501 7.364970 1.404109 3 9 0 2.984926 10.101590 4.850510 4 8 0 2.750443 5.900376 5.089307 5 1 0 1.807503 5.708608 5.015873 6 7 0 4.881588 6.221699 1.538584 7 7 0 4.823730 8.230820 2.567280 8 7 0 4.701905 7.230219 3.467407 9 7 0 1.897485 7.717779 8.766771 10 7 0 -0.126112 9.166917 15.928875 11 6 0 4.932432 7.573711 1.431015 12 6 0 4.726894 6.044472 2.835259 13 6 0 4.432863 7.515260 4.852071 14 6 0 2.936206 7.293471 5.171723 15 6 0 2.054724 8.057735 4.143421 16 6 0 1.276309 7.346440 3.231452 17 6 0 0.556286 8.057456 2.289040 18 6 0 0.540338 9.448898 2.264289 19 6 0 1.343772 10.158570 3.141661 20 6 0 2.091777 9.443504 4.033640 21 6 0 2.580962 7.822246 6.499323 22 6 0 2.227443 7.106036 7.620354 23 6 0 1.797220 5.503446 9.373218 24 6 0 1.660095 6.849270 9.749258 25 6 0 1.279788 7.324116 11.084756 26 6 0 1.086489 6.437883 12.147355 27 6 0 0.724822 6.907750 13.396100 28 6 0 0.552452 8.280025 13.595323 29 6 0 0.745388 9.175289 12.538745 30 6 0 1.106487 8.695441 11.294961 31 6 0 0.178052 8.769361 14.883572 32 1 0 5.059820 8.087024 0.492435 33 1 0 4.632976 5.108143 3.356890 34 1 0 1.257844 6.267795 3.199752 35 1 0 -0.142532 9.934039 1.572882 36 1 0 2.587617 8.896363 6.618275 37 1 0 1.651073 4.629206 9.985855 38 1 0 1.220128 5.374662 12.011978 39 1 0 0.576806 6.220015 14.215289 40 1 0 0.611286 10.235028 12.697881 41 1 0 1.257282 9.376954 10.471276 42 1 0 4.710497 8.546186 5.035056 43 1 0 5.017460 6.852199 5.486248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097555 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802506 4.447516 4.551040 0.965040 0.000000 6 N 6.820097 5.201080 5.442402 4.153632 4.669561 7 N 6.482606 5.219691 3.477660 4.011248 4.631931 8 N 5.300233 5.311402 3.620188 2.864829 3.618094 9 N 2.598499 7.661132 4.711920 4.189777 4.256066 10 N 9.320467 14.636256 11.544798 11.680800 11.610012 11 C 7.234263 5.127254 4.677167 4.576486 5.108326 12 C 5.566052 5.288920 4.853441 3.001309 3.659334 13 C 4.244606 5.769448 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407841 1.951935 15 C 4.525941 3.608988 2.354272 2.456200 2.518072 16 C 5.044411 2.343301 3.623751 2.777732 2.479682 17 C 6.334119 1.349196 4.078959 4.160386 3.810282 18 C 7.066174 2.369977 3.618088 5.045523 4.813179 19 C 6.731102 3.630053 2.369978 4.889199 4.850761 20 C 5.542343 4.055062 1.377704 3.755267 3.872343 21 C 2.802119 5.818188 2.842038 2.389656 2.695613 22 C 1.766697 6.674969 4.149598 2.851902 2.985377 23 C 1.676672 8.421580 6.558084 4.406595 4.362184 24 C 2.557422 8.563420 6.027479 4.878976 4.871116 25 C 3.983281 9.791749 7.034749 6.335241 6.302356 26 C 4.662694 10.858523 8.382766 7.271430 7.204840 27 C 6.038253 12.035561 9.398713 8.609341 8.534538 28 C 6.742910 12.248061 9.257796 9.101989 9.044020 29 C 6.300935 11.319597 8.061174 8.380897 8.351022 30 C 4.997654 10.063861 6.858334 7.001795 6.988529 31 C 8.164958 13.557436 10.503129 10.525013 10.459196 32 H 8.267716 5.377582 5.230342 5.589802 6.057716 33 H 5.022000 5.672085 5.466395 2.678214 3.331077 34 H 4.755612 2.554570 4.517278 2.435830 1.978159 35 H 8.062652 2.575053 4.533422 6.083172 5.788877 36 H 3.747757 6.103329 2.176102 3.367520 3.652130 37 H 2.407667 9.193594 7.622200 5.176937 5.088251 38 H 4.369170 10.884764 8.760421 7.109262 7.028656 39 H 6.719698 12.885108 10.419441 9.386715 9.295450 40 H 7.134815 11.680299 8.199586 9.014189 8.996258 41 H 4.954690 9.399876 5.924767 6.578884 6.597039 42 H 4.880713 6.212795 2.330436 3.293185 4.059507 43 H 3.899184 6.636991 3.885086 2.490561 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961772 6.874577 6.015459 0.000000 10 N 15.518758 14.279686 13.503656 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781471 14.308882 13 C 3.585227 2.425917 1.439071 4.668408 12.091642 14 C 4.258276 3.350298 2.454870 3.766078 11.340366 15 C 4.259972 3.190858 2.854705 4.638497 12.036746 16 C 4.138705 3.715837 3.435678 5.582429 12.903700 17 C 4.758301 4.280018 4.388511 6.623835 13.701886 18 C 5.457830 4.463515 4.867101 6.864466 13.683734 19 C 5.530367 4.019483 4.467484 6.156779 12.909561 20 C 4.938459 3.329321 3.468720 5.041667 12.103394 21 C 5.697680 4.545096 3.747187 2.370522 9.902164 22 C 6.694361 5.791321 4.835840 1.340661 8.877948 23 C 8.450485 7.932157 6.804229 2.298064 7.752217 24 C 8.842343 7.968568 6.989949 1.332645 6.837374 25 C 10.262441 9.269792 8.351270 2.430962 5.370098 26 C 11.269229 10.438363 9.436128 3.704618 4.818498 27 C 12.583722 11.653965 10.700473 4.843756 3.498982 28 C 12.974709 11.826410 10.995214 5.043823 2.586985 29 C 12.117566 10.814574 10.085956 4.204694 3.500366 30 C 10.749776 9.497694 8.737535 2.823694 4.818168 31 C 14.377153 13.174346 12.375905 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865740 16.320041 33 H 2.146638 3.226606 2.126069 6.599994 14.041985 34 H 3.986618 4.119348 3.586008 5.788203 13.128245 35 H 6.246953 5.343551 5.862460 7.799072 14.376484 36 H 6.182183 4.674795 4.144179 2.545855 9.701794 37 H 9.183064 8.835872 7.652647 3.329589 7.685616 38 H 11.127252 10.504565 9.411458 4.059603 5.615660 39 H 13.387681 12.560088 11.556553 5.802916 3.480617 40 H 12.604452 11.153054 10.533931 4.841950 3.481944 41 H 10.143186 8.746789 8.094942 2.463343 5.634118 42 H 4.202122 2.490420 2.046795 4.746051 11.935384 43 H 4.000006 3.233960 2.078026 4.609262 11.868559 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513405 0.000000 14 C 4.249276 3.197754 1.546400 0.000000 15 C 3.984046 3.592354 2.540080 1.555157 0.000000 16 C 4.081722 3.709262 3.552287 2.553961 1.394116 17 C 4.485629 4.663092 4.678777 3.815436 2.384124 18 C 4.847799 5.426174 5.058392 4.340417 2.785649 19 C 4.741971 5.335279 4.410791 3.855618 2.433616 20 C 4.282418 4.464681 3.141439 2.575060 1.390604 21 C 5.592756 4.603354 2.497442 1.472522 2.425418 22 C 6.770790 5.501937 3.562967 2.556026 3.608965 23 C 8.786019 7.184748 5.606672 4.706807 5.825931 24 C 8.968064 7.606335 5.666941 4.772798 5.748176 25 C 10.324671 9.031846 6.987474 6.140734 7.022881 26 C 11.442085 10.006120 8.098155 7.267249 8.223402 27 C 12.700817 11.326659 9.333760 8.525220 9.418236 28 C 12.948107 11.755962 9.596192 8.809801 9.573123 29 C 11.978233 10.945869 8.685513 7.912897 8.569991 30 C 10.639246 9.576093 7.346322 6.542739 7.242261 31 C 14.317995 13.163541 10.968463 10.203218 10.926076 32 H 1.077335 3.125969 4.441443 5.199539 4.728759 33 H 3.142880 1.075933 2.840743 3.308822 3.995760 34 H 4.282107 3.495287 3.790392 2.785243 2.174722 35 H 5.598797 6.358744 6.126811 5.422442 3.867315 36 H 5.844247 5.198172 2.903766 2.187073 2.666866 37 H 9.624069 7.911680 6.513325 5.650287 6.786146 38 H 11.426888 9.846736 8.134377 7.308613 8.355214 39 H 13.573563 12.114418 10.208657 9.407718 10.344272 40 H 12.357070 11.479125 9.141024 8.408392 8.944434 41 H 9.923947 9.025098 6.717565 5.936745 6.512910 42 H 3.739528 3.331359 1.083224 2.176254 2.843717 43 H 4.119797 2.786503 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550703 4.677726 4.974500 4.273516 2.991215 22 C 4.497212 5.667529 6.084634 5.491588 4.283303 23 C 6.433449 7.632068 8.226981 7.791540 6.642432 24 C 6.547997 7.637602 8.002293 7.396747 6.291636 25 C 7.853337 8.855838 9.102864 8.433919 7.407386 26 C 8.964086 10.004524 10.345989 9.747421 8.710725 27 C 10.189046 11.167677 11.419663 10.775178 9.795625 28 C 10.430982 11.308474 11.391170 10.650548 9.754434 29 C 9.500120 10.312215 10.280144 9.467317 8.615191 30 C 8.177336 9.045240 9.079717 8.286939 7.365947 31 C 11.789944 12.620305 12.642758 11.881131 11.038017 32 H 4.729232 4.848761 5.041814 5.011858 4.815543 33 H 4.036449 5.143748 6.065114 6.030920 5.070605 34 H 1.079269 2.127079 3.392539 3.892157 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948716 4.855136 4.842917 3.902200 2.688040 37 H 7.290115 8.496612 9.169829 8.804050 7.668152 38 H 8.999372 10.108095 10.586735 10.078868 8.998284 39 H 11.063581 12.066981 12.379556 11.778187 10.786658 40 H 9.919651 10.634323 10.463407 9.584557 8.825386 41 H 7.519202 8.317539 8.238557 7.371680 6.491839 42 H 4.060298 5.003692 5.087461 4.185638 2.943757 43 H 4.395974 5.619328 6.096596 5.470389 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792431 3.598290 2.551850 1.467538 0.000000 26 C 6.004180 4.716136 3.012332 2.499826 1.397100 27 C 7.200493 5.971301 4.393824 3.765317 2.413226 28 C 7.394433 6.315386 5.204326 4.250429 2.783114 29 C 6.455593 5.537948 4.960781 3.745437 2.413816 30 C 5.092612 4.157582 3.789333 2.470633 1.398124 31 C 8.773063 7.727935 6.606959 5.678413 4.211122 32 H 6.503656 7.732524 9.807535 9.938759 11.272442 33 H 4.631630 5.287276 6.662880 7.261674 8.710587 34 H 3.879965 4.602662 6.243944 6.587560 7.955476 35 H 6.012230 7.084229 9.178128 8.922914 9.965463 36 H 1.080704 2.083065 4.441432 3.854081 4.912416 37 H 4.818310 3.473108 1.077488 2.232654 2.933936 38 H 6.183195 4.826872 2.704196 2.736410 2.159553 39 H 8.131416 6.855859 5.044654 4.638417 3.393148 40 H 6.937094 6.179307 5.903193 4.610611 3.394477 41 H 4.466056 3.771742 4.062183 2.659465 2.142663 42 H 2.683857 3.863076 6.046908 5.865849 7.061310 43 H 2.811375 3.521794 5.224711 5.426339 6.748051 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423533 13.663363 13.857824 12.841816 11.519270 33 H 9.571731 10.922362 11.468958 10.768541 9.397755 34 H 8.950860 10.230307 10.612000 9.794536 8.452739 35 H 11.205047 12.235163 12.155569 11.027886 9.879929 36 H 6.234439 7.305033 7.293900 6.206737 4.909736 37 H 2.874395 4.204696 5.250114 5.291917 4.306344 38 H 1.080104 2.124025 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256099 9.406229 9.520418 8.510183 7.224790 43 H 7.745613 8.999755 9.366540 8.566508 7.241160 31 32 33 34 35 31 C 0.000000 32 H 15.211905 0.000000 33 H 12.888570 4.154640 0.000000 34 H 11.997309 5.009409 3.572254 0.000000 35 H 13.365392 5.625237 7.019788 4.248423 0.000000 36 H 8.610300 6.655279 5.400993 4.512645 5.829792 37 H 6.580144 10.663071 7.284525 6.992196 10.106255 38 H 4.566832 12.441865 9.307475 8.857451 11.472553 39 H 2.665477 14.556780 11.644466 11.036673 13.196283 40 H 2.667042 13.167243 11.389164 10.313653 11.154571 41 H 4.582822 10.756416 8.957262 7.908346 9.025034 42 H 10.843714 4.579111 3.826538 4.525508 6.120839 43 H 10.742675 5.144391 2.779159 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585168 2.201497 0.000000 39 H 8.301856 4.644656 2.446031 0.000000 40 H 6.531426 6.313595 4.946141 4.292323 0.000000 41 H 4.104434 4.788717 4.288762 4.944385 2.472119 42 H 2.671297 7.015214 8.421323 10.333207 8.852944 43 H 3.371086 6.043238 7.693373 9.814031 9.103051 41 42 43 41 H 0.000000 42 H 6.493640 0.000000 43 H 6.735267 1.779717 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): 0.3356623 0.0584122 0.0556086 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 2821.9890874521 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 = 2821.9538973288 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2855. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2894 1244. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2934. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1137 336. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.37D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001204 -0.000000252 -0.000000561 2 9 -0.000001742 0.000002887 0.000000625 3 9 0.000001048 -0.000000007 0.000000406 4 8 -0.000001616 0.000000083 -0.000000590 5 1 -0.000001772 0.000000692 -0.000000361 6 7 -0.000002442 -0.000000416 -0.000001141 7 7 -0.000000844 -0.000000643 -0.000000605 8 7 -0.000001230 -0.000000776 -0.000000835 9 7 0.000000619 -0.000000286 0.000000101 10 7 0.000003635 -0.000000763 0.000001045 11 6 -0.000001599 -0.000000446 -0.000000797 12 6 -0.000002173 -0.000000635 -0.000001124 13 6 -0.000000653 -0.000000957 -0.000000681 14 6 -0.000000692 -0.000000049 -0.000000315 15 6 -0.000000487 0.000000707 0.000000174 16 6 -0.000001211 0.000001488 0.000000209 17 6 -0.000001035 0.000002200 0.000000580 18 6 -0.000000153 0.000002184 0.000000926 19 6 0.000000542 0.000001532 0.000000842 20 6 0.000000361 0.000000720 0.000000488 21 6 0.000000031 -0.000000156 -0.000000071 22 6 -0.000000118 -0.000000239 -0.000000118 23 6 -0.000000622 -0.000000383 -0.000000436 24 6 0.000000355 -0.000000376 -0.000000042 25 6 0.000001034 -0.000000459 0.000000184 26 6 0.000000769 -0.000000608 0.000000029 27 6 0.000001429 -0.000000686 0.000000247 28 6 0.000002383 -0.000000623 0.000000647 29 6 0.000002669 -0.000000479 0.000000802 30 6 0.000001994 -0.000000403 0.000000573 31 6 0.000003073 -0.000000693 0.000000886 32 1 -0.000001539 -0.000000280 -0.000000713 33 1 -0.000002633 -0.000000719 -0.000001331 34 1 -0.000001932 0.000001509 -0.000000069 35 1 -0.000000028 0.000002815 0.000001258 36 1 0.000000759 -0.000000202 0.000000204 37 1 -0.000001020 -0.000000432 -0.000000593 38 1 0.000000036 -0.000000657 -0.000000275 39 1 0.000001227 -0.000000790 0.000000117 40 1 0.000003393 -0.000000428 0.000001109 41 1 0.000002195 -0.000000300 0.000000712 42 1 0.000000079 -0.000001182 -0.000000499 43 1 -0.000000886 -0.000001495 -0.000001008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003635 RMS 0.000001160 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 0.000000012 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 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 78 DE= 2.41D-11 DEPred=-1.76D-12 R=-1.37D+01 Trust test=-1.37D+01 RLast= 6.07D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00087 0.00335 0.00506 0.00613 0.00980 Eigenvalues --- 0.01171 0.01349 0.01515 0.01620 0.01839 Eigenvalues --- 0.01871 0.01881 0.01958 0.02082 0.02118 Eigenvalues --- 0.02122 0.02146 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02234 0.02254 0.02257 0.02273 Eigenvalues --- 0.02321 0.02371 0.02479 0.02500 0.02509 Eigenvalues --- 0.02714 0.02871 0.03781 0.04694 0.05422 Eigenvalues --- 0.05555 0.06425 0.06516 0.07168 0.07407 Eigenvalues --- 0.07965 0.08363 0.09127 0.11994 0.12712 Eigenvalues --- 0.14309 0.15752 0.15891 0.15947 0.15979 Eigenvalues --- 0.16004 0.16008 0.16016 0.16066 0.16095 Eigenvalues --- 0.16148 0.16714 0.19887 0.21555 0.22080 Eigenvalues --- 0.22712 0.23012 0.23071 0.23699 0.23811 Eigenvalues --- 0.23929 0.24331 0.24777 0.24913 0.25013 Eigenvalues --- 0.25163 0.25721 0.25868 0.26030 0.27063 Eigenvalues --- 0.28546 0.29628 0.33060 0.34097 0.34739 Eigenvalues --- 0.34920 0.35396 0.35535 0.35782 0.35853 Eigenvalues --- 0.35878 0.35930 0.35953 0.36146 0.36311 Eigenvalues --- 0.36444 0.36477 0.36820 0.38255 0.40890 Eigenvalues --- 0.41271 0.41362 0.42050 0.42391 0.42969 Eigenvalues --- 0.44038 0.45380 0.45711 0.46249 0.46468 Eigenvalues --- 0.46900 0.47142 0.47545 0.47720 0.50136 Eigenvalues --- 0.50340 0.52150 0.52231 0.52590 0.53530 Eigenvalues --- 0.53932 0.54892 0.55941 0.57342 0.57927 Eigenvalues --- 0.60790 0.67184 1.28881 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-3.52103578D-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= 8.71491235D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003270 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 3.33857 -0.00000 0.00000 -0.00000 -0.00000 3.33857 R2 3.16845 -0.00000 0.00000 0.00000 0.00000 3.16845 R3 2.54961 0.00000 0.00000 -0.00000 -0.00000 2.54961 R4 2.60348 0.00000 0.00000 0.00000 0.00000 2.60348 R5 1.82366 0.00000 0.00000 -0.00000 -0.00000 1.82366 R6 2.66043 -0.00000 0.00000 -0.00000 -0.00000 2.66043 R7 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R8 2.49036 0.00000 0.00000 -0.00000 -0.00000 2.49036 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48893 0.00000 0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 -0.00000 0.00000 0.00000 0.00000 2.53972 R12 2.71945 0.00000 0.00000 -0.00000 -0.00000 2.71945 R13 2.53348 -0.00000 0.00000 -0.00000 -0.00000 2.53348 R14 2.51833 -0.00000 0.00000 0.00000 0.00000 2.51833 R15 2.19015 -0.00000 0.00000 -0.00000 -0.00000 2.19015 R16 2.03587 -0.00000 0.00000 -0.00000 -0.00000 2.03587 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92227 0.00000 0.00000 -0.00000 -0.00000 2.92227 R19 2.04700 0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05588 0.00000 0.00000 -0.00000 -0.00000 2.05588 R21 2.93882 -0.00000 0.00000 0.00000 0.00000 2.93882 R22 2.78266 -0.00000 0.00000 0.00000 0.00000 2.78266 R23 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R24 2.62786 0.00000 0.00000 0.00000 0.00000 2.62786 R25 2.61310 0.00000 0.00000 -0.00000 -0.00000 2.61310 R26 2.03952 -0.00000 0.00000 0.00000 0.00000 2.03952 R27 2.63003 -0.00000 0.00000 0.00000 0.00000 2.63003 R28 2.61775 0.00000 0.00000 -0.00000 -0.00000 2.61775 R29 2.05252 -0.00000 0.00000 -0.00000 -0.00000 2.05252 R30 2.58171 0.00000 0.00000 0.00000 0.00000 2.58171 R31 2.60113 0.00000 0.00000 0.00000 0.00000 2.60113 R32 2.04223 0.00000 0.00000 0.00000 0.00000 2.04223 R33 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R34 2.03616 -0.00000 0.00000 -0.00000 -0.00000 2.03616 R35 2.77325 0.00000 0.00000 0.00000 0.00000 2.77325 R36 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R37 2.64207 0.00000 0.00000 0.00000 0.00000 2.64207 R38 2.61230 0.00000 0.00000 -0.00000 -0.00000 2.61230 R39 2.04110 -0.00000 0.00000 -0.00000 -0.00000 2.04110 R40 2.64058 0.00000 0.00000 -0.00000 -0.00000 2.64058 R41 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R42 2.64229 0.00000 0.00000 0.00000 0.00000 2.64229 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61004 0.00000 0.00000 -0.00000 -0.00000 2.61004 R45 2.04086 0.00000 0.00000 0.00000 0.00000 2.04086 R46 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 A1 1.55281 -0.00000 0.00000 0.00000 0.00000 1.55281 A2 1.90712 0.00000 0.00000 0.00000 0.00000 1.90712 A3 1.78887 -0.00000 0.00000 -0.00000 -0.00000 1.78887 A4 1.78510 -0.00000 0.00000 -0.00000 -0.00000 1.78510 A5 1.91589 -0.00000 0.00000 -0.00000 -0.00000 1.91589 A6 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A7 2.25339 0.00000 0.00000 -0.00000 -0.00000 2.25339 A8 1.95723 -0.00000 0.00000 0.00000 0.00000 1.95723 A9 2.01034 0.00000 0.00000 0.00000 0.00000 2.01034 A10 2.15090 -0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 -0.00000 0.00000 -0.00000 -0.00000 2.12192 A12 1.92446 0.00000 0.00000 0.00000 0.00000 1.92446 A13 2.21970 -0.00000 0.00000 -0.00000 -0.00000 2.21970 A14 2.13902 0.00000 0.00000 0.00000 0.00000 2.13902 A15 1.92989 0.00000 0.00000 -0.00000 -0.00000 1.92989 A16 1.87877 -0.00000 0.00000 0.00000 0.00000 1.87877 A17 1.91740 0.00000 0.00000 -0.00000 -0.00000 1.91740 A18 1.92798 -0.00000 0.00000 0.00000 0.00000 1.92798 A19 1.88826 0.00000 0.00000 -0.00000 -0.00000 1.88826 A20 1.92181 -0.00000 0.00000 0.00000 0.00000 1.92181 A21 1.83125 0.00000 0.00000 0.00000 0.00000 1.83125 A22 1.95281 -0.00000 0.00000 -0.00000 -0.00000 1.95281 A23 1.95658 0.00000 0.00000 0.00000 0.00000 1.95658 A24 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A25 1.94803 0.00000 0.00000 0.00000 0.00000 1.94803 A26 1.85764 -0.00000 0.00000 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2.01429 -0.00000 0.00000 0.00000 0.00000 2.01429 A46 1.96825 0.00000 0.00000 -0.00000 -0.00000 1.96825 A47 2.19335 0.00000 0.00000 0.00000 0.00000 2.19335 A48 2.12024 -0.00000 0.00000 0.00000 0.00000 2.12024 A49 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A50 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10017 A51 2.22961 0.00000 0.00000 0.00000 0.00000 2.22961 A52 1.99306 -0.00000 0.00000 -0.00000 -0.00000 1.99306 A53 2.10157 -0.00000 0.00000 -0.00000 -0.00000 2.10157 A54 2.18851 0.00000 0.00000 0.00000 0.00000 2.18851 A55 2.12087 0.00000 0.00000 0.00000 0.00000 2.12087 A56 2.07865 -0.00000 0.00000 -0.00000 -0.00000 2.07865 A57 2.08366 -0.00000 0.00000 -0.00000 -0.00000 2.08366 A58 2.10324 0.00000 0.00000 0.00000 0.00000 2.10324 A59 2.10828 0.00000 0.00000 0.00000 0.00000 2.10828 A60 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07165 A61 2.08848 0.00000 0.00000 0.00000 0.00000 2.08848 A62 2.09983 -0.00000 0.00000 -0.00000 -0.00000 2.09983 A63 2.09488 0.00000 0.00000 0.00000 0.00000 2.09488 A64 2.09907 -0.00000 0.00000 -0.00000 -0.00000 2.09907 A65 2.09150 0.00000 0.00000 0.00000 0.00000 2.09150 A66 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A67 2.08761 0.00000 0.00000 0.00000 0.00000 2.08761 A68 2.09416 -0.00000 0.00000 -0.00000 -0.00000 2.09416 A69 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A70 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A71 2.07958 0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A73 3.14200 0.00000 0.00000 -0.00000 -0.00000 3.14200 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00594 0.00000 0.00000 0.00000 0.00000 -0.00594 D2 3.08046 0.00000 0.00000 0.00000 0.00000 3.08046 D3 0.00231 -0.00000 0.00000 0.00000 0.00000 0.00231 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13792 D5 -2.84931 -0.00000 0.00000 0.00000 0.00000 -2.84931 D6 -0.76889 0.00000 0.00000 0.00000 0.00000 -0.76889 D7 1.31659 -0.00000 0.00000 -0.00000 -0.00000 1.31659 D8 0.00314 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 -3.10158 D64 0.08206 0.00000 0.00000 0.00000 0.00000 0.08206 D65 0.08592 0.00000 0.00000 0.00000 0.00000 0.08592 D66 -3.01363 0.00000 0.00000 0.00000 0.00000 -3.01363 D67 -0.03782 -0.00000 0.00000 -0.00000 -0.00000 -0.03782 D68 3.05958 -0.00000 0.00000 -0.00000 -0.00000 3.05958 D69 3.05048 0.00000 0.00000 -0.00000 -0.00000 3.05048 D70 -0.04363 -0.00000 0.00000 -0.00000 -0.00000 -0.04363 D71 0.08517 -0.00000 0.00000 0.00000 0.00000 0.08518 D72 -3.11610 0.00000 0.00000 0.00000 0.00000 -3.11610 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01683 -0.00000 0.00000 0.00000 0.00000 0.01683 D75 0.00174 0.00000 0.00000 -0.00000 -0.00000 0.00174 D76 3.13365 -0.00000 0.00000 0.00000 0.00000 3.13365 D77 -3.13332 0.00000 0.00000 -0.00001 -0.00001 -3.13333 D78 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D79 -3.08870 -0.00000 0.00000 -0.00005 -0.00005 -3.08875 D80 0.05394 -0.00000 0.00000 -0.00005 -0.00005 0.05390 D81 0.06313 -0.00000 0.00000 -0.00005 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-3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D106 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-5.042377D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232997 5.345029 7.761934 2 9 0 -0.190512 7.364947 1.404126 3 9 0 2.984918 10.101591 4.850506 4 8 0 2.750461 5.900375 5.089310 5 1 0 1.807522 5.708601 5.015879 6 7 0 4.881588 6.221712 1.538577 7 7 0 4.823720 8.230833 2.567273 8 7 0 4.701907 7.230230 3.467401 9 7 0 1.897492 7.717778 8.766772 10 7 0 -0.126130 9.166922 15.928867 11 6 0 4.932420 7.573724 1.431008 12 6 0 4.726902 6.044484 2.835252 13 6 0 4.432870 7.515269 4.852066 14 6 0 2.936215 7.293472 5.171724 15 6 0 2.054724 8.057728 4.143426 16 6 0 1.276308 7.346428 3.231461 17 6 0 0.556276 8.057438 2.289052 18 6 0 0.540319 9.448880 2.264300 19 6 0 1.343753 10.158559 3.141667 20 6 0 2.091767 9.443498 4.033643 21 6 0 2.580972 7.822246 6.499324 22 6 0 2.227456 7.106035 7.620356 23 6 0 1.797236 5.503446 9.373221 24 6 0 1.660103 6.849269 9.749259 25 6 0 1.279790 7.324116 11.084756 26 6 0 1.086433 6.437879 12.147340 27 6 0 0.724761 6.907747 13.396084 28 6 0 0.552445 8.280027 13.595319 29 6 0 0.745439 9.175295 12.538754 30 6 0 1.106542 8.695446 11.294972 31 6 0 0.178039 8.769365 14.883565 32 1 0 5.059800 8.087038 0.492427 33 1 0 4.632995 5.108154 3.356885 34 1 0 1.257850 6.267783 3.199762 35 1 0 -0.142558 9.934016 1.572897 36 1 0 2.587622 8.896363 6.618275 37 1 0 1.651096 4.629204 9.985859 38 1 0 1.220027 5.374654 12.011954 39 1 0 0.576699 6.220010 14.215262 40 1 0 0.611379 10.235038 12.697900 41 1 0 1.257382 9.376962 10.471298 42 1 0 4.710498 8.546198 5.035050 43 1 0 5.017473 6.852212 5.486240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097547 0.000000 3 F 5.627315 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802504 4.447514 4.551040 0.965040 0.000000 6 N 6.820101 5.201083 5.442398 4.153633 4.669561 7 N 6.482608 5.219692 3.477654 4.011247 4.631930 8 N 5.300237 5.311404 3.620186 2.864829 3.618094 9 N 2.598499 7.661122 4.711920 4.189777 4.256064 10 N 9.320469 14.636234 11.544795 11.680800 11.610008 11 C 7.234265 5.127255 4.677162 4.576485 5.108324 12 C 5.566057 5.288923 4.853439 3.001310 3.659335 13 C 4.244610 5.769449 2.964056 2.344071 3.191134 14 C 3.316644 4.896562 2.826851 1.407840 1.951935 15 C 4.525938 3.608988 2.354272 2.456200 2.518072 16 C 5.044406 2.343300 3.623751 2.777732 2.479680 17 C 6.334113 1.349196 4.078959 4.160386 3.810281 18 C 7.066168 2.369977 3.618087 5.045522 4.813178 19 C 6.731098 3.630053 2.369978 4.889199 4.850761 20 C 5.542341 4.055062 1.377705 3.755267 3.872343 21 C 2.802119 5.818185 2.842038 2.389656 2.695613 22 C 1.766696 6.674962 4.149599 2.851902 2.985376 23 C 1.676672 8.421567 6.558084 4.406595 4.362180 24 C 2.557422 8.563407 6.027479 4.878976 4.871113 25 C 3.983282 9.791733 7.034749 6.335241 6.302353 26 C 4.662695 10.858485 8.382769 7.271430 7.204828 27 C 6.038254 12.035523 9.398715 8.609341 8.534527 28 C 6.742911 12.248042 9.257795 9.101989 9.044016 29 C 6.300935 11.319598 8.061169 8.380898 8.351026 30 C 4.997655 10.063867 6.858329 7.001795 6.988535 31 C 8.164959 13.557415 10.503126 10.525013 10.459193 32 H 8.267718 5.377582 5.230336 5.589801 6.057714 33 H 5.022007 5.672089 5.466395 2.678217 3.331080 34 H 4.755607 2.554570 4.517278 2.435830 1.978157 35 H 8.062645 2.575053 4.533422 6.083172 5.788875 36 H 3.747757 6.103328 2.176103 3.367521 3.652130 37 H 2.407666 9.193581 7.622200 5.176936 5.088247 38 H 4.369171 10.884709 8.760428 7.109263 7.028637 39 H 6.719699 12.885057 10.419445 9.386714 9.295435 40 H 7.134816 11.680315 8.199578 9.014190 8.996268 41 H 4.954691 9.399904 5.924758 6.578885 6.597054 42 H 4.880716 6.212798 2.330436 3.293185 4.059507 43 H 3.899190 6.636991 3.885086 2.490560 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961774 6.874577 6.015462 0.000000 10 N 15.518761 14.279686 13.503661 7.582260 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781474 14.308888 13 C 3.585227 2.425917 1.439071 4.668412 12.091648 14 C 4.258275 3.350296 2.454870 3.766078 11.340365 15 C 4.259971 3.190856 2.854705 4.638493 12.036737 16 C 4.138706 3.715837 3.435680 5.582422 12.903687 17 C 4.758301 4.280018 4.388512 6.623826 13.701867 18 C 5.457830 4.463514 4.867102 6.864457 13.683714 19 C 5.530365 4.019481 4.467484 6.156772 12.909546 20 C 4.938457 3.329318 3.468719 5.041663 12.103384 21 C 5.697680 4.545095 3.747187 2.370522 9.902163 22 C 6.694362 5.791321 4.835843 1.340661 8.877948 23 C 8.450490 7.932160 6.804234 2.298064 7.752218 24 C 8.842347 7.968570 6.989953 1.332645 6.837375 25 C 10.262445 9.269794 8.351275 2.430962 5.370098 26 C 11.269241 10.438375 9.436145 3.704619 4.818498 27 C 12.583733 11.653976 10.700488 4.843757 3.498982 28 C 12.974713 11.826411 10.995219 5.043822 2.586985 29 C 12.117562 10.814565 10.085950 4.204693 3.500366 30 C 10.749771 9.497684 8.737527 2.823692 4.818168 31 C 14.377156 13.174347 12.375909 6.440304 1.158976 32 H 2.146073 2.093179 3.116517 8.865739 16.320039 33 H 2.146638 3.226606 2.126069 6.599999 14.041994 34 H 3.986620 4.119349 3.586010 5.788197 13.128233 35 H 6.246953 5.343551 5.862461 7.799061 14.376459 36 H 6.182182 4.674792 4.144178 2.545855 9.701792 37 H 9.183068 8.835874 7.652652 3.329590 7.685620 38 H 11.127271 10.504587 9.411485 4.059605 5.615660 39 H 13.387697 12.560105 11.556574 5.802917 3.480617 40 H 12.604442 11.153037 10.533917 4.841948 3.481945 41 H 10.143174 8.746769 8.094923 2.463340 5.634117 42 H 4.202122 2.490421 2.046795 4.746054 11.935389 43 H 4.000006 3.233961 2.078026 4.609269 11.868570 11 12 13 14 15 11 C 0.000000 12 C 2.086316 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249275 3.197754 1.546399 0.000000 15 C 3.984044 3.592354 2.540081 1.555157 0.000000 16 C 4.081722 3.709264 3.552288 2.553961 1.394116 17 C 4.485628 4.663094 4.678778 3.815436 2.384124 18 C 4.847797 5.426175 5.058393 4.340417 2.785649 19 C 4.741968 5.335279 4.410792 3.855618 2.433616 20 C 4.282414 4.464680 3.141439 2.575060 1.390604 21 C 5.592755 4.603355 2.497443 1.472522 2.425416 22 C 6.770790 5.501940 3.562970 2.556026 3.608961 23 C 8.786022 7.184754 5.606678 4.706807 5.825926 24 C 8.968066 7.606341 5.666947 4.772798 5.748171 25 C 10.324672 9.031852 6.987479 6.140735 7.022875 26 C 11.442095 10.006136 8.098175 7.267252 8.223390 27 C 12.700826 11.326673 9.333777 8.525222 9.418224 28 C 12.948108 11.755968 9.596198 8.809801 9.573115 29 C 11.978225 10.945866 8.685506 7.912894 8.569990 30 C 10.639239 9.576088 7.346313 6.542736 7.242261 31 C 14.317996 13.163547 10.968469 10.203217 10.926068 32 H 1.077335 3.125969 4.441443 5.199537 4.728756 33 H 3.142880 1.075933 2.840743 3.308824 3.995762 34 H 4.282108 3.495290 3.790394 2.785244 2.174722 35 H 5.598796 6.358746 6.126812 5.422442 3.867315 36 H 5.844245 5.198172 2.903765 2.187073 2.666865 37 H 9.624072 7.911686 6.513330 5.650287 6.786141 38 H 11.426907 9.846761 8.134408 7.308618 8.355199 39 H 13.573577 12.114438 10.208682 9.407720 10.344257 40 H 12.357057 11.479115 9.141009 8.408388 8.944437 41 H 9.923931 9.025085 6.717543 5.936740 6.512917 42 H 3.739529 3.331358 1.083224 2.176254 2.843718 43 H 4.119797 2.786502 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550701 4.677723 4.974498 4.273514 2.991214 22 C 4.497207 5.667523 6.084628 5.491583 4.283300 23 C 6.433441 7.632057 8.226971 7.791533 6.642428 24 C 6.547989 7.637591 8.002281 7.396739 6.291632 25 C 7.853327 8.855825 9.102850 8.433908 7.407380 26 C 8.964062 10.004493 10.345958 9.747401 8.710713 27 C 10.189024 11.167646 11.419632 10.775156 9.795614 28 C 10.430970 11.308458 11.391152 10.650534 9.754426 29 C 9.500120 10.312215 10.280143 9.467314 8.615188 30 C 8.177340 9.045244 9.079720 8.286939 7.365946 31 C 11.789931 12.620287 12.642739 11.881116 11.038008 32 H 4.729230 4.848759 5.041811 5.011853 4.815538 33 H 4.036452 5.143751 6.065117 6.030922 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948715 4.855135 4.842915 3.902198 2.688039 37 H 7.290107 8.496602 9.169818 8.804043 7.668147 38 H 8.999340 10.108052 10.586693 10.078841 8.998270 39 H 11.063550 12.066939 12.379516 11.778159 10.786643 40 H 9.919660 10.634335 10.463417 9.584561 8.825386 41 H 7.519219 8.317562 8.238578 7.371692 6.491843 42 H 4.060300 5.003694 5.087464 4.185640 2.943759 43 H 4.395974 5.619329 6.096597 5.470390 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404084 0.000000 25 C 4.792430 3.598290 2.551851 1.467539 0.000000 26 C 6.004182 4.716137 3.012333 2.499826 1.397100 27 C 7.200495 5.971301 4.393825 3.765318 2.413226 28 C 7.394432 6.315386 5.204328 4.250430 2.783114 29 C 6.455590 5.537947 4.960783 3.745437 2.413816 30 C 5.092609 4.157581 3.789334 2.470634 1.398124 31 C 8.773062 7.727935 6.606960 5.678414 4.211122 32 H 6.503654 7.732523 9.807536 9.938760 11.272442 33 H 4.631633 5.287281 6.662888 7.261681 8.710595 34 H 3.879963 4.602657 6.243936 6.587552 7.955466 35 H 6.012227 7.084223 9.178116 8.922900 9.965446 36 H 1.080704 2.083065 4.441432 3.854082 4.912416 37 H 4.818310 3.473108 1.077488 2.232654 2.933938 38 H 6.183200 4.826875 2.704195 2.736411 2.159554 39 H 8.131418 6.855860 5.044655 4.638417 3.393148 40 H 6.937089 6.179305 5.903196 4.610612 3.394477 41 H 4.466050 3.771739 4.062185 2.659465 2.142663 42 H 2.683857 3.863079 6.046913 5.865854 7.061316 43 H 2.811377 3.521799 5.224721 5.426349 6.748062 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785012 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423541 13.663369 13.857823 12.841808 11.519262 33 H 9.571749 10.922379 11.468967 10.768540 9.397753 34 H 8.950836 10.230284 10.611989 9.794538 8.452743 35 H 11.205010 12.235126 12.155548 11.027884 9.879932 36 H 6.234442 7.305035 7.293898 6.206732 4.909731 37 H 2.874396 4.204699 5.250119 5.291922 4.306349 38 H 1.080104 2.124024 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139423 1.079656 42 H 8.256121 9.406249 9.520423 8.510173 7.224777 43 H 7.745643 8.999782 9.366551 8.566501 7.241150 31 32 33 34 35 31 C 0.000000 32 H 15.211904 0.000000 33 H 12.888578 4.154640 0.000000 34 H 11.997298 5.009409 3.572258 0.000000 35 H 13.365369 5.625235 7.019791 4.248423 0.000000 36 H 8.610298 6.655275 5.400995 4.512644 5.829790 37 H 6.580148 10.663073 7.284532 6.992187 10.106243 38 H 4.566831 12.441880 9.307502 8.857417 11.472503 39 H 2.665477 14.556792 11.644489 11.036643 13.196233 40 H 2.667042 13.167229 11.389157 10.313664 11.154583 41 H 4.582822 10.756400 8.957251 7.908364 9.025059 42 H 10.843719 4.579112 3.826537 4.525510 6.120842 43 H 10.742686 5.144391 2.779158 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585174 2.201495 0.000000 39 H 8.301860 4.644658 2.446030 0.000000 40 H 6.531418 6.313600 4.946141 4.292323 0.000000 41 H 4.104424 4.788722 4.288762 4.944385 2.472119 42 H 2.671296 7.015218 8.421358 10.333235 8.852922 43 H 3.371087 6.043246 7.693420 9.814070 9.103033 41 42 43 41 H 0.000000 42 H 6.493610 0.000000 43 H 6.735238 1.779717 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): 0.3356619 0.0584123 0.0556087 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 2821.9893088646 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 = 2821.9541187397 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= 0.000049 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1926. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 3046 2918. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1926. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 932 568. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.49D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001220 -0.000000240 -0.000000583 2 9 -0.000001733 0.000002891 0.000000619 3 9 0.000001009 -0.000000038 0.000000372 4 8 -0.000001599 0.000000044 -0.000000586 5 1 -0.000001766 0.000000715 -0.000000356 6 7 -0.000002418 -0.000000415 -0.000001146 7 7 -0.000000845 -0.000000654 -0.000000617 8 7 -0.000001229 -0.000000830 -0.000000855 9 7 0.000000630 -0.000000283 0.000000083 10 7 0.000003645 -0.000000759 0.000001055 11 6 -0.000001602 -0.000000396 -0.000000830 12 6 -0.000002199 -0.000000634 -0.000001063 13 6 -0.000000662 -0.000000966 -0.000000636 14 6 -0.000000713 -0.000000061 -0.000000254 15 6 -0.000000482 0.000000772 0.000000146 16 6 -0.000001245 0.000001499 0.000000157 17 6 -0.000001043 0.000002220 0.000000585 18 6 -0.000000130 0.000002189 0.000000954 19 6 0.000000581 0.000001388 0.000000901 20 6 0.000000380 0.000000828 0.000000458 21 6 0.000000043 -0.000000209 -0.000000123 22 6 -0.000000081 -0.000000206 -0.000000126 23 6 -0.000000633 -0.000000370 -0.000000417 24 6 0.000000300 -0.000000396 0.000000012 25 6 0.000001055 -0.000000454 0.000000191 26 6 0.000000778 -0.000000606 0.000000006 27 6 0.000001452 -0.000000658 0.000000258 28 6 0.000002398 -0.000000637 0.000000609 29 6 0.000002638 -0.000000477 0.000000816 30 6 0.000001992 -0.000000430 0.000000572 31 6 0.000003048 -0.000000689 0.000000891 32 1 -0.000001533 -0.000000279 -0.000000726 33 1 -0.000002644 -0.000000717 -0.000001326 34 1 -0.000001935 0.000001508 -0.000000057 35 1 -0.000000038 0.000002819 0.000001244 36 1 0.000000762 -0.000000186 0.000000208 37 1 -0.000001022 -0.000000439 -0.000000573 38 1 0.000000061 -0.000000665 -0.000000286 39 1 0.000001236 -0.000000790 0.000000126 40 1 0.000003384 -0.000000437 0.000001107 41 1 0.000002179 -0.000000295 0.000000700 42 1 0.000000080 -0.000001170 -0.000000502 43 1 -0.000000880 -0.000001487 -0.000001010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003645 RMS 0.000001160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000062 RMS 0.000000017 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 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 79 DE= -3.55D-11 DEPred=-5.04D-12 R= 7.03D+00 Trust test= 7.03D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00088 0.00348 0.00511 0.00611 0.00973 Eigenvalues --- 0.01171 0.01348 0.01512 0.01620 0.01839 Eigenvalues --- 0.01871 0.01878 0.01963 0.02081 0.02118 Eigenvalues --- 0.02121 0.02143 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02233 0.02253 0.02257 0.02272 Eigenvalues --- 0.02321 0.02373 0.02478 0.02499 0.02508 Eigenvalues --- 0.02714 0.02873 0.03779 0.04688 0.05419 Eigenvalues --- 0.05555 0.06430 0.06511 0.07167 0.07385 Eigenvalues --- 0.07963 0.08360 0.09123 0.11948 0.12700 Eigenvalues --- 0.14234 0.15749 0.15885 0.15946 0.15977 Eigenvalues --- 0.16004 0.16008 0.16016 0.16065 0.16093 Eigenvalues --- 0.16148 0.16709 0.19911 0.21521 0.22076 Eigenvalues --- 0.22709 0.23013 0.23063 0.23703 0.23812 Eigenvalues --- 0.23920 0.24320 0.24777 0.24910 0.25012 Eigenvalues --- 0.25165 0.25718 0.25868 0.26024 0.27070 Eigenvalues --- 0.28546 0.29636 0.33058 0.34052 0.34733 Eigenvalues --- 0.34922 0.35397 0.35534 0.35780 0.35854 Eigenvalues --- 0.35878 0.35930 0.35954 0.36143 0.36312 Eigenvalues --- 0.36443 0.36476 0.36820 0.38261 0.40894 Eigenvalues --- 0.41276 0.41350 0.41982 0.42357 0.42968 Eigenvalues --- 0.44030 0.45369 0.45696 0.46247 0.46456 Eigenvalues --- 0.46901 0.47144 0.47543 0.47717 0.50145 Eigenvalues --- 0.50337 0.52077 0.52227 0.52585 0.53520 Eigenvalues --- 0.53958 0.54875 0.55933 0.57348 0.57922 Eigenvalues --- 0.60795 0.67135 1.28881 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-5.05794198D-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= 8.82166506D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003344 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 3.33857 -0.00000 0.00000 0.00000 0.00000 3.33857 R2 3.16845 -0.00000 0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 -0.00000 0.00000 0.00000 0.00000 2.54961 R4 2.60348 -0.00000 0.00000 0.00000 0.00000 2.60348 R5 1.82366 -0.00000 0.00000 0.00000 0.00000 1.82366 R6 2.66043 0.00000 0.00000 0.00000 0.00000 2.66043 R7 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R8 2.49036 0.00000 0.00000 0.00000 0.00000 2.49036 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48893 -0.00000 0.00000 0.00000 0.00000 2.48893 R11 2.53972 -0.00000 0.00000 -0.00000 -0.00000 2.53972 R12 2.71945 0.00000 0.00000 0.00000 0.00000 2.71945 R13 2.53348 0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.51833 0.00000 0.00000 -0.00000 -0.00000 2.51833 R15 2.19015 -0.00000 0.00000 -0.00000 -0.00000 2.19015 R16 2.03587 0.00000 0.00000 0.00000 0.00000 2.03587 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92227 -0.00000 0.00000 0.00000 0.00000 2.92227 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05588 0.00000 0.00000 0.00000 0.00000 2.05588 R21 2.93882 0.00000 0.00000 -0.00000 -0.00000 2.93882 R22 2.78266 -0.00000 0.00000 -0.00000 -0.00000 2.78266 R23 2.63450 0.00000 0.00000 -0.00000 -0.00000 2.63450 R24 2.62786 -0.00000 0.00000 -0.00000 -0.00000 2.62786 R25 2.61310 0.00000 0.00000 0.00000 0.00000 2.61310 R26 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R27 2.63003 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R28 2.61775 -0.00000 0.00000 -0.00000 -0.00000 2.61775 R29 2.05252 0.00000 0.00000 0.00000 0.00000 2.05252 R30 2.58171 -0.00000 0.00000 -0.00000 -0.00000 2.58171 R31 2.60113 0.00000 0.00000 -0.00000 -0.00000 2.60113 R32 2.04223 0.00000 0.00000 0.00000 0.00000 2.04223 R33 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R34 2.03616 0.00000 0.00000 0.00000 0.00000 2.03616 R35 2.77325 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-0.00000 0.00000 -0.00000 -0.00000 1.95723 A9 2.01034 -0.00000 0.00000 -0.00000 -0.00000 2.01034 A10 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 0.00000 0.00000 0.00000 0.00000 2.12192 A12 1.92446 -0.00000 0.00000 -0.00000 -0.00000 1.92446 A13 2.21970 0.00000 0.00000 0.00000 0.00000 2.21970 A14 2.13902 0.00000 0.00000 -0.00000 -0.00000 2.13902 A15 1.92989 -0.00000 0.00000 0.00000 0.00000 1.92989 A16 1.87877 0.00000 0.00000 -0.00000 -0.00000 1.87877 A17 1.91740 -0.00000 0.00000 0.00000 0.00000 1.91740 A18 1.92798 0.00000 0.00000 -0.00000 -0.00000 1.92798 A19 1.88826 0.00000 0.00000 0.00000 0.00000 1.88826 A20 1.92181 -0.00000 0.00000 -0.00000 -0.00000 1.92181 A21 1.83125 -0.00000 0.00000 -0.00000 -0.00000 1.83125 A22 1.95281 0.00000 0.00000 0.00000 0.00000 1.95281 A23 1.95658 -0.00000 0.00000 -0.00000 -0.00000 1.95658 A24 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A25 1.94803 -0.00000 0.00000 -0.00000 -0.00000 1.94803 A26 1.85764 0.00000 0.00000 0.00000 0.00000 1.85764 A27 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A28 2.12566 -0.00000 0.00000 -0.00000 -0.00000 2.12566 A29 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 A30 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 A31 2.13967 -0.00000 0.00000 -0.00000 -0.00000 2.13967 A32 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A33 2.06157 0.00000 0.00000 0.00000 0.00000 2.06157 A34 2.08879 -0.00000 0.00000 0.00000 0.00000 2.08879 A35 2.13195 -0.00000 0.00000 -0.00000 -0.00000 2.13195 A36 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A37 2.05453 0.00000 0.00000 0.00000 0.00000 2.05453 A38 2.14004 0.00000 0.00000 0.00000 0.00000 2.14004 A39 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 A40 2.03362 -0.00000 0.00000 0.00000 0.00000 2.03362 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.16342 -0.00000 0.00000 -0.00000 -0.00000 2.16342 A43 2.22609 -0.00000 0.00000 -0.00000 -0.00000 2.22609 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01429 0.00000 0.00000 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2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A65 2.09150 -0.00000 0.00000 -0.00000 -0.00000 2.09150 A66 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A67 2.08761 -0.00000 0.00000 -0.00000 -0.00000 2.08761 A68 2.09416 -0.00000 0.00000 0.00000 0.00000 2.09416 A69 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A70 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A71 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A72 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A73 3.14200 0.00000 0.00000 0.00000 0.00000 3.14200 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00594 -0.00000 0.00000 -0.00000 -0.00000 -0.00594 D2 3.08046 -0.00000 0.00000 -0.00000 -0.00000 3.08046 D3 0.00231 0.00000 0.00000 -0.00000 -0.00000 0.00231 D4 3.13792 0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.84931 -0.00000 0.00000 -0.00000 -0.00000 -2.84931 D6 -0.76889 -0.00000 0.00000 -0.00000 -0.00000 -0.76889 D7 1.31659 0.00000 0.00000 0.00000 0.00000 1.31659 D8 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D9 3.13666 -0.00000 0.00000 -0.00000 -0.00000 3.13666 D10 -0.01124 -0.00000 0.00000 -0.00000 -0.00000 -0.01124 D11 3.13337 -0.00000 0.00000 -0.00000 -0.00000 3.13337 D12 -0.01275 -0.00000 0.00000 -0.00000 -0.00000 -0.01275 D13 -3.04142 -0.00000 0.00000 -0.00000 -0.00000 -3.04142 D14 0.00595 0.00000 0.00000 -0.00000 -0.00000 0.00595 D15 -3.12773 0.00000 0.00000 0.00000 0.00000 -3.12773 D16 0.01588 0.00000 0.00000 0.00000 0.00000 0.01589 D17 -3.12856 0.00000 0.00000 0.00000 0.00000 -3.12856 D18 3.03232 0.00000 0.00000 0.00000 0.00000 3.03233 D19 -0.11212 0.00000 0.00000 0.00000 0.00000 -0.11212 D20 1.76021 0.00000 0.00000 0.00000 0.00000 1.76021 D21 -0.34729 0.00000 0.00000 0.00000 0.00000 -0.34728 D22 -2.43999 0.00000 0.00000 0.00000 0.00000 -2.43999 D23 -1.24429 0.00000 0.00000 0.00000 0.00000 -1.24429 D24 2.93140 0.00000 0.00000 0.00000 0.00000 2.93140 D25 0.83869 0.00000 0.00000 0.00000 0.00000 0.83870 D26 0.00804 0.00000 0.00000 0.00000 0.00000 0.00804 D27 -3.08098 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0.10710 0.00000 0.00000 0.00000 0.00000 0.10711 D46 -3.02571 -0.00000 0.00000 0.00000 0.00000 -3.02570 D47 -1.94156 0.00000 0.00000 0.00001 0.00001 -1.94156 D48 1.20882 0.00000 0.00000 0.00000 0.00000 1.20882 D49 2.24751 0.00000 0.00000 0.00001 0.00001 2.24751 D50 -0.88530 0.00000 0.00000 0.00000 0.00000 -0.88530 D51 -3.08673 0.00000 0.00000 0.00000 0.00000 -3.08673 D52 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D53 -0.02846 -0.00000 0.00000 -0.00000 -0.00000 -0.02846 D54 3.05321 0.00000 0.00000 0.00000 0.00000 3.05321 D55 0.03888 -0.00000 0.00000 -0.00000 -0.00000 0.03888 D56 3.13427 0.00000 0.00000 -0.00000 -0.00000 3.13427 D57 -3.01772 -0.00000 0.00000 -0.00000 -0.00000 -3.01772 D58 0.07767 0.00000 0.00000 -0.00000 -0.00000 0.07767 D59 3.13592 -0.00000 0.00000 -0.00000 -0.00000 3.13592 D60 -0.05089 -0.00000 0.00000 0.00000 0.00000 -0.05089 D61 0.05206 -0.00000 0.00000 -0.00000 -0.00000 0.05206 D62 -3.13475 -0.00000 0.00000 0.00000 0.00000 -3.13475 D63 -3.10158 0.00000 0.00000 0.00000 0.00000 -3.10158 D64 0.08206 0.00000 0.00000 -0.00000 -0.00000 0.08206 D65 0.08592 0.00000 0.00000 -0.00000 -0.00000 0.08592 D66 -3.01363 0.00000 0.00000 -0.00000 -0.00000 -3.01363 D67 -0.03782 -0.00000 0.00000 0.00000 0.00000 -0.03782 D68 3.05958 0.00000 0.00000 0.00000 0.00000 3.05958 D69 3.05048 0.00000 0.00000 0.00000 0.00000 3.05048 D70 -0.04363 -0.00000 0.00000 0.00000 0.00000 -0.04363 D71 0.08518 0.00000 0.00000 -0.00000 -0.00000 0.08517 D72 -3.11610 -0.00000 0.00000 -0.00000 -0.00000 -3.11610 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01683 0.00000 0.00000 -0.00000 -0.00000 0.01683 D75 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00174 D76 3.13365 0.00000 0.00000 -0.00000 -0.00000 3.13365 D77 -3.13333 -0.00000 0.00000 0.00001 0.00001 -3.13332 D78 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D79 -3.08875 0.00000 0.00000 0.00005 0.00005 -3.08870 D80 0.05390 0.00000 0.00000 0.00005 0.00005 0.05395 D81 0.06308 0.00000 0.00000 0.00005 0.00005 0.06313 D82 -3.07746 0.00000 0.00000 0.00005 0.00005 -3.07741 D83 -3.13849 -0.00000 0.00000 -0.00000 -0.00000 -3.13849 D84 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D85 0.00205 -0.00000 0.00000 0.00000 0.00000 0.00205 D86 -3.13503 0.00000 0.00000 0.00000 0.00000 -3.13503 D87 3.13865 -0.00000 0.00000 0.00000 0.00000 3.13865 D88 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D89 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D90 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D91 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D94 -0.00379 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D97 3.13939 -0.00000 0.00000 -0.00000 -0.00000 3.13939 D98 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D106 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-5.538751D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232975 5.345030 7.761929 2 9 0 -0.190500 7.364971 1.404108 3 9 0 2.984926 10.101591 4.850510 4 8 0 2.750442 5.900376 5.089307 5 1 0 1.807503 5.708608 5.015873 6 7 0 4.881588 6.221699 1.538584 7 7 0 4.823730 8.230820 2.567281 8 7 0 4.701905 7.230218 3.467407 9 7 0 1.897484 7.717779 8.766771 10 7 0 -0.126111 9.166916 15.928876 11 6 0 4.932432 7.573711 1.431016 12 6 0 4.726894 6.044472 2.835259 13 6 0 4.432863 7.515260 4.852072 14 6 0 2.936205 7.293471 5.171723 15 6 0 2.054724 8.057735 4.143421 16 6 0 1.276309 7.346441 3.231451 17 6 0 0.556287 8.057456 2.289039 18 6 0 0.540339 9.448898 2.264288 19 6 0 1.343772 10.158571 3.141661 20 6 0 2.091777 9.443504 4.033640 21 6 0 2.580961 7.822247 6.499323 22 6 0 2.227443 7.106036 7.620354 23 6 0 1.797219 5.503446 9.373218 24 6 0 1.660095 6.849270 9.749258 25 6 0 1.279788 7.324117 11.084757 26 6 0 1.086490 6.437883 12.147355 27 6 0 0.724823 6.907749 13.396101 28 6 0 0.552452 8.280024 13.595323 29 6 0 0.745387 9.175289 12.538745 30 6 0 1.106486 8.695441 11.294961 31 6 0 0.178053 8.769360 14.883572 32 1 0 5.059821 8.087023 0.492435 33 1 0 4.632975 5.108143 3.356891 34 1 0 1.257844 6.267795 3.199751 35 1 0 -0.142531 9.934039 1.572881 36 1 0 2.587617 8.896363 6.618275 37 1 0 1.651072 4.629206 9.985855 38 1 0 1.220131 5.374662 12.011978 39 1 0 0.576808 6.220015 14.215290 40 1 0 0.611285 10.235028 12.697881 41 1 0 1.257280 9.376954 10.471276 42 1 0 4.710497 8.546186 5.035056 43 1 0 5.017459 6.852199 5.486249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097555 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214524 0.000000 5 H 2.802506 4.447516 4.551040 0.965040 0.000000 6 N 6.820097 5.201080 5.442402 4.153632 4.669561 7 N 6.482605 5.219691 3.477660 4.011248 4.631931 8 N 5.300233 5.311402 3.620189 2.864829 3.618094 9 N 2.598499 7.661133 4.711920 4.189777 4.256066 10 N 9.320467 14.636257 11.544798 11.680800 11.610012 11 C 7.234263 5.127254 4.677168 4.576486 5.108326 12 C 5.566051 5.288920 4.853442 3.001309 3.659334 13 C 4.244606 5.769447 2.964057 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407841 1.951935 15 C 4.525941 3.608988 2.354272 2.456200 2.518072 16 C 5.044412 2.343300 3.623751 2.777732 2.479682 17 C 6.334119 1.349196 4.078959 4.160386 3.810282 18 C 7.066174 2.369977 3.618088 5.045523 4.813179 19 C 6.731102 3.630053 2.369978 4.889199 4.850761 20 C 5.542343 4.055062 1.377705 3.755267 3.872343 21 C 2.802119 5.818188 2.842038 2.389656 2.695613 22 C 1.766697 6.674969 4.149598 2.851902 2.985377 23 C 1.676672 8.421580 6.558084 4.406595 4.362184 24 C 2.557422 8.563421 6.027479 4.878976 4.871116 25 C 3.983281 9.791750 7.034749 6.335241 6.302356 26 C 4.662694 10.858524 8.382766 7.271430 7.204841 27 C 6.038253 12.035562 9.398713 8.609341 8.534539 28 C 6.742910 12.248063 9.257797 9.101989 9.044020 29 C 6.300935 11.319598 8.061175 8.380897 8.351022 30 C 4.997654 10.063862 6.858334 7.001795 6.988530 31 C 8.164958 13.557437 10.503129 10.525013 10.459197 32 H 8.267716 5.377581 5.230342 5.589802 6.057716 33 H 5.022000 5.672085 5.466396 2.678214 3.331077 34 H 4.755612 2.554570 4.517278 2.435830 1.978159 35 H 8.062652 2.575053 4.533422 6.083172 5.788877 36 H 3.747757 6.103330 2.176102 3.367520 3.652130 37 H 2.407667 9.193595 7.622200 5.176937 5.088251 38 H 4.369170 10.884765 8.760421 7.109262 7.028656 39 H 6.719698 12.885110 10.419441 9.386715 9.295451 40 H 7.134815 11.680300 8.199587 9.014189 8.996258 41 H 4.954690 9.399877 5.924768 6.578884 6.597039 42 H 4.880713 6.212795 2.330436 3.293185 4.059507 43 H 3.899184 6.636991 3.885086 2.490561 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961772 6.874577 6.015459 0.000000 10 N 15.518758 14.279686 13.503656 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781471 14.308882 13 C 3.585227 2.425917 1.439071 4.668408 12.091642 14 C 4.258276 3.350298 2.454870 3.766078 11.340366 15 C 4.259972 3.190857 2.854705 4.638497 12.036746 16 C 4.138705 3.715837 3.435678 5.582429 12.903701 17 C 4.758300 4.280018 4.388510 6.623836 13.701887 18 C 5.457830 4.463515 4.867101 6.864467 13.683736 19 C 5.530367 4.019483 4.467484 6.156779 12.909562 20 C 4.938459 3.329321 3.468720 5.041667 12.103395 21 C 5.697680 4.545096 3.747187 2.370522 9.902164 22 C 6.694361 5.791321 4.835840 1.340661 8.877948 23 C 8.450485 7.932157 6.804229 2.298064 7.752217 24 C 8.842343 7.968568 6.989948 1.332645 6.837374 25 C 10.262441 9.269792 8.351270 2.430962 5.370098 26 C 11.269229 10.438362 9.436128 3.704618 4.818498 27 C 12.583722 11.653965 10.700473 4.843756 3.498982 28 C 12.974709 11.826410 10.995214 5.043823 2.586985 29 C 12.117566 10.814574 10.085956 4.204695 3.500366 30 C 10.749776 9.497694 8.737535 2.823694 4.818168 31 C 14.377153 13.174346 12.375905 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865740 16.320041 33 H 2.146638 3.226606 2.126069 6.599993 14.041985 34 H 3.986618 4.119348 3.586008 5.788204 13.128246 35 H 6.246953 5.343551 5.862460 7.799072 14.376486 36 H 6.182183 4.674795 4.144179 2.545855 9.701794 37 H 9.183063 8.835872 7.652647 3.329589 7.685615 38 H 11.127251 10.504564 9.411457 4.059602 5.615661 39 H 13.387680 12.560087 11.556552 5.802916 3.480617 40 H 12.604452 11.153054 10.533931 4.841950 3.481944 41 H 10.143186 8.746790 8.094942 2.463343 5.634118 42 H 4.202122 2.490420 2.046795 4.746050 11.935384 43 H 4.000006 3.233960 2.078026 4.609262 11.868559 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249276 3.197754 1.546400 0.000000 15 C 3.984046 3.592354 2.540080 1.555157 0.000000 16 C 4.081722 3.709262 3.552286 2.553961 1.394116 17 C 4.485628 4.663092 4.678777 3.815436 2.384124 18 C 4.847799 5.426174 5.058392 4.340417 2.785649 19 C 4.741971 5.335279 4.410791 3.855618 2.433616 20 C 4.282418 4.464681 3.141439 2.575060 1.390604 21 C 5.592756 4.603354 2.497442 1.472522 2.425418 22 C 6.770790 5.501937 3.562967 2.556026 3.608965 23 C 8.786019 7.184748 5.606672 4.706807 5.825931 24 C 8.968064 7.606335 5.666941 4.772798 5.748176 25 C 10.324671 9.031846 6.987473 6.140734 7.022881 26 C 11.442085 10.006120 8.098155 7.267249 8.223403 27 C 12.700816 11.326658 9.333759 8.525220 9.418237 28 C 12.948107 11.755962 9.596192 8.809801 9.573123 29 C 11.978233 10.945869 8.685513 7.912897 8.569992 30 C 10.639247 9.576093 7.346322 6.542739 7.242262 31 C 14.317995 13.163541 10.968463 10.203218 10.926077 32 H 1.077335 3.125969 4.441443 5.199539 4.728759 33 H 3.142880 1.075933 2.840743 3.308823 3.995760 34 H 4.282106 3.495287 3.790392 2.785243 2.174722 35 H 5.598797 6.358744 6.126811 5.422442 3.867315 36 H 5.844247 5.198172 2.903766 2.187073 2.666866 37 H 9.624069 7.911680 6.513325 5.650287 6.786146 38 H 11.426888 9.846735 8.134376 7.308613 8.355215 39 H 13.573563 12.114418 10.208656 9.407718 10.344273 40 H 12.357070 11.479125 9.141025 8.408392 8.944435 41 H 9.923947 9.025099 6.717566 5.936745 6.512910 42 H 3.739528 3.331359 1.083224 2.176254 2.843717 43 H 4.119797 2.786503 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550703 4.677726 4.974500 4.273516 2.991215 22 C 4.497212 5.667529 6.084634 5.491588 4.283303 23 C 6.433449 7.632068 8.226981 7.791540 6.642432 24 C 6.547998 7.637602 8.002293 7.396747 6.291637 25 C 7.853338 8.855839 9.102865 8.433919 7.407387 26 C 8.964086 10.004525 10.345990 9.747422 8.710725 27 C 10.189047 11.167679 11.419664 10.775179 9.795626 28 C 10.430982 11.308475 11.391171 10.650549 9.754435 29 C 9.500121 10.312215 10.280145 9.467318 8.615192 30 C 8.177337 9.045241 9.079718 8.286939 7.365948 31 C 11.789945 12.620306 12.642759 11.881132 11.038018 32 H 4.729231 4.848761 5.041814 5.011858 4.815543 33 H 4.036449 5.143748 6.065114 6.030920 5.070605 34 H 1.079269 2.127079 3.392539 3.892157 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948716 4.855136 4.842917 3.902200 2.688040 37 H 7.290116 8.496613 9.169829 8.804050 7.668152 38 H 8.999373 10.108096 10.586736 10.078869 8.998284 39 H 11.063582 12.066982 12.379558 11.778188 10.786658 40 H 9.919652 10.634324 10.463408 9.584557 8.825387 41 H 7.519203 8.317540 8.238558 7.371680 6.491839 42 H 4.060298 5.003691 5.087461 4.185638 2.943757 43 H 4.395974 5.619328 6.096596 5.470389 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792431 3.598290 2.551850 1.467538 0.000000 26 C 6.004180 4.716136 3.012332 2.499826 1.397100 27 C 7.200493 5.971300 4.393824 3.765317 2.413226 28 C 7.394433 6.315386 5.204326 4.250429 2.783114 29 C 6.455593 5.537948 4.960781 3.745437 2.413816 30 C 5.092612 4.157582 3.789333 2.470633 1.398124 31 C 8.773063 7.727935 6.606959 5.678413 4.211122 32 H 6.503656 7.732524 9.807534 9.938759 11.272442 33 H 4.631630 5.287276 6.662880 7.261673 8.710586 34 H 3.879965 4.602662 6.243945 6.587561 7.955477 35 H 6.012230 7.084230 9.178128 8.922915 9.965464 36 H 1.080704 2.083065 4.441432 3.854081 4.912416 37 H 4.818310 3.473109 1.077488 2.232654 2.933936 38 H 6.183195 4.826872 2.704195 2.736410 2.159553 39 H 8.131416 6.855859 5.044654 4.638416 3.393148 40 H 6.937094 6.179307 5.903193 4.610612 3.394477 41 H 4.466056 3.771742 4.062183 2.659465 2.142663 42 H 2.683857 3.863076 6.046908 5.865849 7.061310 43 H 2.811375 3.521794 5.224711 5.426339 6.748050 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423533 13.663362 13.857824 12.841816 11.519271 33 H 9.571730 10.922361 11.468958 10.768541 9.397755 34 H 8.950861 10.230308 10.612001 9.794537 8.452739 35 H 11.205048 12.235165 12.155571 11.027887 9.879930 36 H 6.234439 7.305033 7.293900 6.206737 4.909737 37 H 2.874394 4.204696 5.250114 5.291917 4.306344 38 H 1.080104 2.124025 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256099 9.406229 9.520418 8.510183 7.224790 43 H 7.745612 8.999754 9.366539 8.566508 7.241160 31 32 33 34 35 31 C 0.000000 32 H 15.211905 0.000000 33 H 12.888570 4.154640 0.000000 34 H 11.997310 5.009409 3.572254 0.000000 35 H 13.365394 5.625237 7.019788 4.248423 0.000000 36 H 8.610300 6.655279 5.400993 4.512645 5.829792 37 H 6.580144 10.663071 7.284524 6.992197 10.106256 38 H 4.566832 12.441864 9.307474 8.857452 11.472555 39 H 2.665477 14.556780 11.644465 11.036674 13.196284 40 H 2.667042 13.167244 11.389164 10.313654 11.154572 41 H 4.582822 10.756416 8.957262 7.908346 9.025035 42 H 10.843714 4.579111 3.826538 4.525508 6.120839 43 H 10.742674 5.144391 2.779159 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585167 2.201497 0.000000 39 H 8.301856 4.644656 2.446031 0.000000 40 H 6.531426 6.313595 4.946141 4.292323 0.000000 41 H 4.104434 4.788717 4.288762 4.944385 2.472119 42 H 2.671297 7.015214 8.421322 10.333206 8.852944 43 H 3.371086 6.043237 7.693371 9.814030 9.103052 41 42 43 41 H 0.000000 42 H 6.493640 0.000000 43 H 6.735267 1.779717 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): 0.3356623 0.0584122 0.0556086 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 2821.9890739933 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 = 2821.9538838699 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1892 43. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2424 2201. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.60D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001204 -0.000000260 -0.000000566 2 9 -0.000001743 0.000002885 0.000000623 3 9 0.000001050 -0.000000007 0.000000407 4 8 -0.000001625 0.000000080 -0.000000598 5 1 -0.000001770 0.000000690 -0.000000360 6 7 -0.000002456 -0.000000418 -0.000001142 7 7 -0.000000833 -0.000000636 -0.000000602 8 7 -0.000001250 -0.000000774 -0.000000839 9 7 0.000000617 -0.000000294 0.000000107 10 7 0.000003632 -0.000000761 0.000001045 11 6 -0.000001596 -0.000000451 -0.000000793 12 6 -0.000002151 -0.000000638 -0.000001127 13 6 -0.000000653 -0.000000953 -0.000000681 14 6 -0.000000686 -0.000000046 -0.000000317 15 6 -0.000000480 0.000000705 0.000000184 16 6 -0.000001206 0.000001489 0.000000211 17 6 -0.000001038 0.000002182 0.000000580 18 6 -0.000000157 0.000002184 0.000000919 19 6 0.000000554 0.000001558 0.000000852 20 6 0.000000355 0.000000710 0.000000491 21 6 0.000000028 -0.000000146 -0.000000065 22 6 -0.000000128 -0.000000234 -0.000000114 23 6 -0.000000610 -0.000000384 -0.000000440 24 6 0.000000368 -0.000000366 -0.000000043 25 6 0.000001025 -0.000000458 0.000000179 26 6 0.000000767 -0.000000607 0.000000033 27 6 0.000001424 -0.000000686 0.000000245 28 6 0.000002385 -0.000000622 0.000000642 29 6 0.000002674 -0.000000480 0.000000804 30 6 0.000001991 -0.000000405 0.000000577 31 6 0.000003078 -0.000000697 0.000000882 32 1 -0.000001541 -0.000000280 -0.000000713 33 1 -0.000002633 -0.000000716 -0.000001333 34 1 -0.000001932 0.000001505 -0.000000068 35 1 -0.000000032 0.000002817 0.000001255 36 1 0.000000757 -0.000000206 0.000000202 37 1 -0.000001024 -0.000000431 -0.000000601 38 1 0.000000031 -0.000000651 -0.000000269 39 1 0.000001226 -0.000000790 0.000000117 40 1 0.000003395 -0.000000429 0.000001110 41 1 0.000002198 -0.000000298 0.000000713 42 1 0.000000080 -0.000001184 -0.000000500 43 1 -0.000000886 -0.000001495 -0.000001008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003632 RMS 0.000001161 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 0.000000016 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 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 80 DE= 4.55D-13 DEPred=-5.54D-12 R=-8.21D-02 Trust test=-8.21D-02 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00087 0.00333 0.00508 0.00613 0.00981 Eigenvalues --- 0.01171 0.01348 0.01516 0.01620 0.01839 Eigenvalues --- 0.01870 0.01883 0.01956 0.02083 0.02118 Eigenvalues --- 0.02122 0.02147 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02234 0.02254 0.02257 0.02273 Eigenvalues --- 0.02322 0.02371 0.02479 0.02501 0.02509 Eigenvalues --- 0.02716 0.02874 0.03785 0.04692 0.05422 Eigenvalues --- 0.05556 0.06425 0.06517 0.07169 0.07410 Eigenvalues --- 0.07964 0.08362 0.09127 0.11992 0.12713 Eigenvalues --- 0.14312 0.15750 0.15891 0.15947 0.15979 Eigenvalues --- 0.16004 0.16008 0.16016 0.16067 0.16096 Eigenvalues --- 0.16148 0.16715 0.19894 0.21549 0.22080 Eigenvalues --- 0.22712 0.23012 0.23071 0.23702 0.23812 Eigenvalues --- 0.23932 0.24332 0.24779 0.24915 0.25012 Eigenvalues --- 0.25168 0.25723 0.25869 0.26030 0.27073 Eigenvalues --- 0.28551 0.29647 0.33061 0.34098 0.34743 Eigenvalues --- 0.34922 0.35395 0.35535 0.35781 0.35854 Eigenvalues --- 0.35878 0.35931 0.35954 0.36144 0.36313 Eigenvalues --- 0.36445 0.36480 0.36820 0.38259 0.40906 Eigenvalues --- 0.41268 0.41360 0.42052 0.42403 0.42969 Eigenvalues --- 0.44042 0.45370 0.45717 0.46249 0.46441 Eigenvalues --- 0.46902 0.47144 0.47538 0.47720 0.50146 Eigenvalues --- 0.50350 0.52152 0.52239 0.52591 0.53523 Eigenvalues --- 0.53942 0.54891 0.55952 0.57366 0.57925 Eigenvalues --- 0.60798 0.67174 1.28882 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-6.36906575D-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= 8.65846038D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004340 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 3.33857 -0.00000 0.00000 -0.00000 -0.00000 3.33857 R2 3.16845 -0.00000 0.00000 0.00000 0.00000 3.16845 R3 2.54961 0.00000 0.00000 -0.00000 -0.00000 2.54961 R4 2.60348 0.00000 0.00000 -0.00000 -0.00000 2.60348 R5 1.82366 0.00000 0.00000 -0.00000 -0.00000 1.82366 R6 2.66043 0.00000 0.00000 -0.00000 -0.00000 2.66043 R7 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R8 2.49036 -0.00000 0.00000 -0.00000 -0.00000 2.49036 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48893 0.00000 0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 0.00000 0.00000 0.00000 0.00000 2.53972 R12 2.71945 0.00000 0.00000 -0.00000 -0.00000 2.71945 R13 2.53348 -0.00000 0.00000 -0.00000 -0.00000 2.53348 R14 2.51833 -0.00000 0.00000 0.00000 0.00000 2.51833 R15 2.19015 -0.00000 0.00000 0.00000 0.00000 2.19015 R16 2.03587 -0.00000 0.00000 -0.00000 -0.00000 2.03587 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92227 0.00000 0.00000 -0.00000 -0.00000 2.92227 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05588 0.00000 0.00000 -0.00000 -0.00000 2.05588 R21 2.93882 -0.00000 0.00000 0.00000 0.00000 2.93882 R22 2.78266 0.00000 0.00000 0.00000 0.00000 2.78266 R23 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R24 2.62786 0.00000 0.00000 0.00000 0.00000 2.62786 R25 2.61310 0.00000 0.00000 -0.00000 -0.00000 2.61310 R26 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R27 2.63003 0.00000 0.00000 0.00000 0.00000 2.63003 R28 2.61775 0.00000 0.00000 0.00000 0.00000 2.61775 R29 2.05252 -0.00000 0.00000 -0.00000 -0.00000 2.05252 R30 2.58171 0.00000 0.00000 0.00000 0.00000 2.58171 R31 2.60113 -0.00000 0.00000 0.00000 0.00000 2.60113 R32 2.04223 -0.00000 0.00000 -0.00000 -0.00000 2.04223 R33 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R34 2.03616 -0.00000 0.00000 -0.00000 -0.00000 2.03616 R35 2.77325 0.00000 0.00000 0.00000 0.00000 2.77325 R36 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R37 2.64207 0.00000 0.00000 0.00000 0.00000 2.64207 R38 2.61230 0.00000 0.00000 -0.00000 -0.00000 2.61230 R39 2.04110 -0.00000 0.00000 -0.00000 -0.00000 2.04110 R40 2.64058 -0.00000 0.00000 -0.00000 -0.00000 2.64058 R41 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R42 2.64229 0.00000 0.00000 -0.00000 -0.00000 2.64229 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R45 2.04086 0.00000 0.00000 0.00000 0.00000 2.04086 R46 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 A1 1.55281 -0.00000 0.00000 0.00000 0.00000 1.55281 A2 1.90712 0.00000 0.00000 0.00000 0.00000 1.90712 A3 1.78887 -0.00000 0.00000 -0.00000 -0.00000 1.78887 A4 1.78510 -0.00000 0.00000 -0.00000 -0.00000 1.78510 A5 1.91589 0.00000 0.00000 -0.00000 -0.00000 1.91589 A6 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A7 2.25339 0.00000 0.00000 -0.00000 -0.00000 2.25339 A8 1.95723 0.00000 0.00000 0.00000 0.00000 1.95723 A9 2.01034 0.00000 0.00000 0.00000 0.00000 2.01034 A10 2.15090 -0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 -0.00000 0.00000 -0.00000 -0.00000 2.12192 A12 1.92446 0.00000 0.00000 0.00000 0.00000 1.92446 A13 2.21970 -0.00000 0.00000 -0.00000 -0.00000 2.21970 A14 2.13902 -0.00000 0.00000 0.00000 0.00000 2.13902 A15 1.92989 0.00000 0.00000 -0.00000 -0.00000 1.92989 A16 1.87877 -0.00000 0.00000 0.00000 0.00000 1.87877 A17 1.91740 0.00000 0.00000 -0.00000 -0.00000 1.91740 A18 1.92798 -0.00000 0.00000 0.00000 0.00000 1.92798 A19 1.88826 0.00000 0.00000 -0.00000 -0.00000 1.88826 A20 1.92181 -0.00000 0.00000 0.00000 0.00000 1.92181 A21 1.83125 0.00000 0.00000 0.00000 0.00000 1.83126 A22 1.95281 -0.00000 0.00000 -0.00000 -0.00000 1.95281 A23 1.95658 0.00000 0.00000 0.00000 0.00000 1.95658 A24 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A25 1.94803 0.00000 0.00000 0.00000 0.00000 1.94803 A26 1.85764 -0.00000 0.00000 -0.00000 -0.00000 1.85764 A27 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A28 2.12566 0.00000 0.00000 0.00000 0.00000 2.12566 A29 2.06198 -0.00000 0.00000 0.00000 0.00000 2.06198 A30 2.06487 0.00000 0.00000 -0.00000 -0.00000 2.06487 A31 2.13967 -0.00000 0.00000 0.00000 0.00000 2.13967 A32 2.07712 -0.00000 0.00000 -0.00000 -0.00000 2.07712 A33 2.06157 -0.00000 0.00000 -0.00000 -0.00000 2.06157 A34 2.08879 0.00000 0.00000 -0.00000 -0.00000 2.08879 A35 2.13195 0.00000 0.00000 0.00000 0.00000 2.13195 A36 2.08780 0.00000 0.00000 0.00000 0.00000 2.08780 A37 2.05453 -0.00000 0.00000 -0.00000 -0.00000 2.05453 A38 2.14004 -0.00000 0.00000 -0.00000 -0.00000 2.14004 A39 2.05210 -0.00000 0.00000 -0.00000 -0.00000 2.05210 A40 2.03362 -0.00000 0.00000 -0.00000 -0.00000 2.03362 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.16342 0.00000 0.00000 0.00000 0.00000 2.16342 A43 2.22609 0.00000 0.00000 0.00000 0.00000 2.22609 A44 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 A45 2.01429 -0.00000 0.00000 0.00000 0.00000 2.01429 A46 1.96825 0.00000 0.00000 -0.00000 -0.00000 1.96825 A47 2.19335 0.00000 0.00000 0.00000 0.00000 2.19335 A48 2.12024 -0.00000 0.00000 0.00000 0.00000 2.12024 A49 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A50 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10017 A51 2.22961 0.00000 0.00000 0.00000 0.00000 2.22961 A52 1.99306 -0.00000 0.00000 -0.00000 -0.00000 1.99306 A53 2.10157 -0.00000 0.00000 -0.00000 -0.00000 2.10157 A54 2.18851 0.00000 0.00000 0.00000 0.00000 2.18851 A55 2.12087 0.00000 0.00000 0.00000 0.00000 2.12087 A56 2.07865 -0.00000 0.00000 -0.00000 -0.00000 2.07865 A57 2.08366 -0.00000 0.00000 -0.00000 -0.00000 2.08366 A58 2.10324 0.00000 0.00000 0.00000 0.00000 2.10324 A59 2.10828 0.00000 0.00000 0.00000 0.00000 2.10828 A60 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07165 A61 2.08848 0.00000 0.00000 0.00000 0.00000 2.08848 A62 2.09983 -0.00000 0.00000 -0.00000 -0.00000 2.09983 A63 2.09488 0.00000 0.00000 0.00000 0.00000 2.09488 A64 2.09907 -0.00000 0.00000 -0.00000 -0.00000 2.09907 A65 2.09150 0.00000 0.00000 0.00000 0.00000 2.09150 A66 2.09262 -0.00000 0.00000 0.00000 0.00000 2.09262 A67 2.08761 0.00000 0.00000 0.00000 0.00000 2.08761 A68 2.09416 -0.00000 0.00000 -0.00000 -0.00000 2.09416 A69 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A70 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A71 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A73 3.14200 0.00000 0.00000 -0.00000 -0.00000 3.14200 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D1 -0.00594 0.00000 0.00000 0.00000 0.00000 -0.00594 D2 3.08046 0.00000 0.00000 0.00000 0.00000 3.08046 D3 0.00231 -0.00000 0.00000 0.00000 0.00000 0.00231 D4 3.13792 -0.00000 0.00000 0.00001 0.00001 3.13793 D5 -2.84931 -0.00000 0.00000 0.00000 0.00000 -2.84931 D6 -0.76889 0.00000 0.00000 0.00000 0.00000 -0.76888 D7 1.31659 -0.00000 0.00000 -0.00000 -0.00000 1.31659 D8 0.00314 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0.00000 -0.00000 -0.00000 0.00803 D27 -3.08098 -0.00000 0.00000 -0.00000 -0.00000 -3.08098 D28 -0.00635 0.00000 0.00000 0.00000 0.00000 -0.00634 D29 -3.13879 0.00000 0.00000 0.00000 0.00000 -3.13879 D30 1.21141 -0.00000 0.00000 0.00000 0.00000 1.21142 D31 -0.89141 0.00000 0.00000 0.00000 0.00000 -0.89140 D32 -2.94889 0.00000 0.00000 0.00000 0.00000 -2.94889 D33 -2.99383 -0.00000 0.00000 0.00000 0.00000 -2.99383 D34 1.18653 0.00000 0.00000 0.00000 0.00000 1.18653 D35 -0.87095 0.00000 0.00000 0.00000 0.00000 -0.87095 D36 -0.88908 -0.00000 0.00000 0.00000 0.00000 -0.88908 D37 -2.99190 0.00000 0.00000 0.00000 0.00000 -2.99190 D38 1.23380 0.00000 0.00000 0.00000 0.00000 1.23380 D39 -0.06905 -0.00000 0.00000 0.00000 0.00000 -0.06905 D40 -3.12420 -0.00000 0.00000 0.00000 0.00000 -3.12420 D41 1.95869 -0.00000 0.00000 0.00000 0.00000 1.95869 D42 -1.09646 -0.00000 0.00000 0.00000 0.00000 -1.09646 D43 -2.21183 0.00000 0.00000 0.00000 0.00000 -2.21182 D44 1.01621 -0.00000 0.00000 0.00000 0.00000 1.01622 D45 0.10711 -0.00000 0.00000 -0.00001 -0.00001 0.10710 D46 -3.02570 -0.00000 0.00000 -0.00000 -0.00000 -3.02571 D47 -1.94156 -0.00000 0.00000 -0.00001 -0.00001 -1.94156 D48 1.20882 -0.00000 0.00000 -0.00000 -0.00000 1.20882 D49 2.24751 -0.00000 0.00000 -0.00001 -0.00001 2.24751 D50 -0.88530 -0.00000 0.00000 -0.00000 -0.00000 -0.88530 D51 -3.08673 -0.00000 0.00000 -0.00000 -0.00000 -3.08673 D52 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D53 -0.02846 -0.00000 0.00000 0.00000 0.00000 -0.02846 D54 3.05321 0.00000 0.00000 -0.00000 -0.00000 3.05321 D55 0.03888 0.00000 0.00000 0.00000 0.00000 0.03888 D56 3.13427 0.00000 0.00000 0.00000 0.00000 3.13427 D57 -3.01772 -0.00000 0.00000 0.00000 0.00000 -3.01772 D58 0.07767 0.00000 0.00000 0.00000 0.00000 0.07767 D59 3.13592 0.00000 0.00000 0.00000 0.00000 3.13592 D60 -0.05089 -0.00000 0.00000 -0.00000 -0.00000 -0.05089 D61 0.05206 -0.00000 0.00000 0.00000 0.00000 0.05206 D62 -3.13475 -0.00000 0.00000 -0.00000 -0.00000 -3.13475 D63 -3.10158 -0.00000 0.00000 -0.00000 -0.00000 -3.10158 D64 0.08206 0.00000 0.00000 0.00000 0.00000 0.08206 D65 0.08592 0.00000 0.00000 0.00000 0.00000 0.08592 D66 -3.01363 0.00000 0.00000 0.00000 0.00000 -3.01363 D67 -0.03782 -0.00000 0.00000 -0.00000 -0.00000 -0.03782 D68 3.05958 -0.00000 0.00000 -0.00000 -0.00000 3.05958 D69 3.05048 0.00000 0.00000 -0.00000 -0.00000 3.05048 D70 -0.04363 -0.00000 0.00000 -0.00000 -0.00000 -0.04363 D71 0.08517 -0.00000 0.00000 0.00000 0.00000 0.08518 D72 -3.11610 0.00000 0.00000 0.00001 0.00001 -3.11609 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01683 -0.00000 0.00000 0.00000 0.00000 0.01683 D75 0.00174 0.00000 0.00000 -0.00000 -0.00000 0.00174 D76 3.13365 -0.00000 0.00000 0.00000 0.00000 3.13365 D77 -3.13332 0.00000 0.00000 -0.00001 -0.00001 -3.13333 D78 -0.00141 -0.00000 0.00000 -0.00001 -0.00001 -0.00142 D79 -3.08870 -0.00000 0.00000 -0.00007 -0.00007 -3.08877 D80 0.05395 -0.00000 0.00000 -0.00007 -0.00007 0.05388 D81 0.06313 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0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D106 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000268 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-8.765691D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233004 5.345029 7.761935 2 9 0 -0.190515 7.364940 1.404132 3 9 0 2.984915 10.101591 4.850505 4 8 0 2.750467 5.900375 5.089311 5 1 0 1.807529 5.708599 5.015881 6 7 0 4.881588 6.221716 1.538574 7 7 0 4.823716 8.230837 2.567271 8 7 0 4.701908 7.230234 3.467399 9 7 0 1.897495 7.717777 8.766772 10 7 0 -0.126136 9.166923 15.928864 11 6 0 4.932416 7.573729 1.431005 12 6 0 4.726905 6.044488 2.835250 13 6 0 4.432872 7.515272 4.852064 14 6 0 2.936218 7.293472 5.171725 15 6 0 2.054724 8.057727 4.143427 16 6 0 1.276308 7.346424 3.231464 17 6 0 0.556273 8.057432 2.289057 18 6 0 0.540313 9.448875 2.264304 19 6 0 1.343748 10.158555 3.141669 20 6 0 2.091765 9.443496 4.033643 21 6 0 2.580975 7.822246 6.499324 22 6 0 2.227460 7.106035 7.620357 23 6 0 1.797241 5.503445 9.373221 24 6 0 1.660106 6.849269 9.749259 25 6 0 1.279791 7.324116 11.084755 26 6 0 1.086417 6.437878 12.147336 27 6 0 0.724742 6.907747 13.396079 28 6 0 0.552442 8.280028 13.595317 29 6 0 0.745454 9.175297 12.538757 30 6 0 1.106559 8.695448 11.294976 31 6 0 0.178035 8.769366 14.883563 32 1 0 5.059792 8.087043 0.492424 33 1 0 4.633001 5.108158 3.356883 34 1 0 1.257852 6.267779 3.199766 35 1 0 -0.142566 9.934009 1.572901 36 1 0 2.587625 8.896363 6.618275 37 1 0 1.651103 4.629204 9.985859 38 1 0 1.219996 5.374652 12.011947 39 1 0 0.576666 6.220009 14.215253 40 1 0 0.611407 10.235041 12.697905 41 1 0 1.257412 9.376964 10.471304 42 1 0 4.710499 8.546201 5.035048 43 1 0 5.017477 6.852216 5.486238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097544 0.000000 3 F 5.627315 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802503 4.447513 4.551040 0.965040 0.000000 6 N 6.820102 5.201083 5.442396 4.153633 4.669560 7 N 6.482608 5.219692 3.477652 4.011247 4.631929 8 N 5.300239 5.311405 3.620185 2.864829 3.618094 9 N 2.598499 7.661119 4.711920 4.189777 4.256063 10 N 9.320469 14.636226 11.544794 11.680800 11.610007 11 C 7.234266 5.127255 4.677160 4.576485 5.108323 12 C 5.566059 5.288924 4.853438 3.001311 3.659335 13 C 4.244611 5.769450 2.964055 2.344071 3.191134 14 C 3.316644 4.896562 2.826851 1.407840 1.951935 15 C 4.525937 3.608988 2.354272 2.456200 2.518071 16 C 5.044404 2.343300 3.623751 2.777732 2.479679 17 C 6.334110 1.349196 4.078959 4.160386 3.810280 18 C 7.066166 2.369977 3.618087 5.045522 4.813177 19 C 6.731097 3.630053 2.369978 4.889199 4.850760 20 C 5.542340 4.055062 1.377705 3.755266 3.872343 21 C 2.802119 5.818185 2.842039 2.389656 2.695613 22 C 1.766696 6.674960 4.149599 2.851902 2.985375 23 C 1.676672 8.421563 6.558084 4.406595 4.362179 24 C 2.557422 8.563402 6.027480 4.878976 4.871112 25 C 3.983282 9.791728 7.034749 6.335241 6.302352 26 C 4.662695 10.858472 8.382770 7.271430 7.204825 27 C 6.038255 12.035510 9.398716 8.609341 8.534524 28 C 6.742912 12.248035 9.257794 9.101989 9.044016 29 C 6.300936 11.319598 8.061168 8.380898 8.351028 30 C 4.997655 10.063868 6.858328 7.001796 6.988537 31 C 8.164960 13.557407 10.503126 10.525013 10.459192 32 H 8.267718 5.377581 5.230334 5.589800 6.057712 33 H 5.022010 5.672091 5.466394 2.678218 3.331081 34 H 4.755605 2.554570 4.517278 2.435830 1.978156 35 H 8.062642 2.575053 4.533422 6.083171 5.788874 36 H 3.747757 6.103328 2.176103 3.367521 3.652131 37 H 2.407666 9.193576 7.622200 5.176936 5.088246 38 H 4.369172 10.884692 8.760430 7.109263 7.028631 39 H 6.719700 12.885040 10.419446 9.386714 9.295430 40 H 7.134816 11.680320 8.199575 9.014190 8.996271 41 H 4.954691 9.399912 5.924756 6.578886 6.597058 42 H 4.880717 6.212799 2.330436 3.293185 4.059507 43 H 3.899193 6.636991 3.885087 2.490560 3.439893 6 7 8 9 10 6 N 0.000000 7 N 2.257905 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961774 6.874577 6.015462 0.000000 10 N 15.518762 14.279687 13.503662 7.582260 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781475 14.308890 13 C 3.585227 2.425917 1.439071 4.668413 12.091650 14 C 4.258275 3.350296 2.454870 3.766078 11.340365 15 C 4.259971 3.190855 2.854705 4.638491 12.036735 16 C 4.138706 3.715837 3.435681 5.582419 12.903682 17 C 4.758301 4.280017 4.388513 6.623823 13.701861 18 C 5.457829 4.463513 4.867102 6.864454 13.683708 19 C 5.530364 4.019479 4.467483 6.156770 12.909541 20 C 4.938456 3.329317 3.468719 5.041661 12.103381 21 C 5.697680 4.545094 3.747187 2.370522 9.902162 22 C 6.694363 5.791321 4.835844 1.340661 8.877948 23 C 8.450491 7.932161 6.804236 2.298064 7.752219 24 C 8.842348 7.968571 6.989955 1.332645 6.837375 25 C 10.262446 9.269794 8.351277 2.430962 5.370098 26 C 11.269245 10.438379 9.436150 3.704619 4.818498 27 C 12.583736 11.653980 10.700493 4.843757 3.498982 28 C 12.974714 11.826411 10.995220 5.043822 2.586985 29 C 12.117560 10.814563 10.085948 4.204692 3.500366 30 C 10.749770 9.497681 8.737525 2.823691 4.818168 31 C 14.377157 13.174347 12.375911 6.440304 1.158976 32 H 2.146073 2.093179 3.116517 8.865738 16.320039 33 H 2.146637 3.226606 2.126069 6.600001 14.041997 34 H 3.986620 4.119349 3.586011 5.788194 13.128229 35 H 6.246953 5.343550 5.862461 7.799058 14.376451 36 H 6.182181 4.674791 4.144177 2.545856 9.701791 37 H 9.183069 8.835875 7.652653 3.329590 7.685621 38 H 11.127277 10.504594 9.411493 4.059606 5.615660 39 H 13.387701 12.560110 11.556581 5.802917 3.480617 40 H 12.604439 11.153033 10.533913 4.841947 3.481945 41 H 10.143170 8.746763 8.094918 2.463339 5.634118 42 H 4.202122 2.490421 2.046795 4.746055 11.935391 43 H 4.000006 3.233961 2.078026 4.609272 11.868574 11 12 13 14 15 11 C 0.000000 12 C 2.086316 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249274 3.197754 1.546399 0.000000 15 C 3.984043 3.592354 2.540081 1.555157 0.000000 16 C 4.081721 3.709264 3.552288 2.553961 1.394116 17 C 4.485627 4.663094 4.678779 3.815436 2.384124 18 C 4.847796 5.426176 5.058393 4.340417 2.785649 19 C 4.741966 5.335279 4.410792 3.855618 2.433616 20 C 4.282412 4.464680 3.141439 2.575060 1.390604 21 C 5.592754 4.603355 2.497443 1.472522 2.425416 22 C 6.770790 5.501941 3.562971 2.556026 3.608960 23 C 8.786023 7.184756 5.606680 4.706808 5.825924 24 C 8.968066 7.606343 5.666949 4.772798 5.748169 25 C 10.324673 9.031854 6.987481 6.140735 7.022873 26 C 11.442098 10.006141 8.098181 7.267253 8.223386 27 C 12.700828 11.326678 9.333783 8.525222 9.418220 28 C 12.948109 11.755970 9.596200 8.809801 9.573113 29 C 11.978223 10.945865 8.685504 7.912893 8.569989 30 C 10.639236 9.576087 7.346311 6.542736 7.242261 31 C 14.317996 13.163549 10.968471 10.203217 10.926066 32 H 1.077335 3.125969 4.441443 5.199536 4.728754 33 H 3.142880 1.075933 2.840743 3.308825 3.995763 34 H 4.282107 3.495292 3.790394 2.785244 2.174722 35 H 5.598795 6.358746 6.126813 5.422442 3.867315 36 H 5.844243 5.198172 2.903765 2.187073 2.666865 37 H 9.624073 7.911688 6.513331 5.650287 6.786140 38 H 11.426912 9.846768 8.134417 7.308620 8.355194 39 H 13.573582 12.114444 10.208689 9.407721 10.344252 40 H 12.357052 11.479113 9.141004 8.408387 8.944437 41 H 9.923926 9.025082 6.717537 5.936739 6.512919 42 H 3.739529 3.331358 1.083224 2.176254 2.843718 43 H 4.119797 2.786502 1.087926 2.150642 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550700 4.677723 4.974497 4.273514 2.991214 22 C 4.497205 5.667521 6.084626 5.491582 4.283299 23 C 6.433438 7.632054 8.226967 7.791531 6.642427 24 C 6.547985 7.637587 8.002278 7.396736 6.291630 25 C 7.853323 8.855820 9.102845 8.433905 7.407378 26 C 8.964055 10.004483 10.345949 9.747394 8.710710 27 C 10.189016 11.167637 11.419622 10.775150 9.795610 28 C 10.430966 11.308452 11.391147 10.650530 9.754423 29 C 9.500120 10.312215 10.280142 9.467313 8.615187 30 C 8.177340 9.045245 9.079720 8.286939 7.365945 31 C 11.789927 12.620281 12.642733 11.881111 11.038005 32 H 4.729229 4.848758 5.041809 5.011851 4.815536 33 H 4.036453 5.143752 6.065117 6.030922 5.070606 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948715 4.855134 4.842915 3.902198 2.688039 37 H 7.290104 8.496598 9.169815 8.804041 7.668146 38 H 8.999329 10.108038 10.586681 10.078833 8.998266 39 H 11.063541 12.066926 12.379503 11.778151 10.786639 40 H 9.919662 10.634338 10.463420 9.584562 8.825386 41 H 7.519224 8.317568 8.238584 7.371695 6.491845 42 H 4.060301 5.003695 5.087464 4.185640 2.943759 43 H 4.395974 5.619329 6.096597 5.470390 4.169479 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515219 2.218117 1.404084 0.000000 25 C 4.792430 3.598290 2.551852 1.467539 0.000000 26 C 6.004183 4.716137 3.012333 2.499827 1.397100 27 C 7.200495 5.971302 4.393825 3.765318 2.413226 28 C 7.394432 6.315386 5.204328 4.250430 2.783114 29 C 6.455589 5.537946 4.960783 3.745437 2.413816 30 C 5.092608 4.157580 3.789335 2.470634 1.398124 31 C 8.773062 7.727935 6.606961 5.678414 4.211123 32 H 6.503653 7.732523 9.807537 9.938760 11.272442 33 H 4.631633 5.287282 6.662891 7.261684 8.710597 34 H 3.879963 4.602656 6.243933 6.587549 7.955463 35 H 6.012226 7.084221 9.178112 8.922896 9.965440 36 H 1.080704 2.083065 4.441433 3.854082 4.912416 37 H 4.818310 3.473108 1.077488 2.232655 2.933939 38 H 6.183202 4.826876 2.704195 2.736411 2.159554 39 H 8.131419 6.855860 5.044655 4.638417 3.393149 40 H 6.937087 6.179305 5.903196 4.610612 3.394477 41 H 4.466048 3.771739 4.062185 2.659465 2.142663 42 H 2.683857 3.863080 6.046915 5.865856 7.061318 43 H 2.811378 3.521801 5.224724 5.426353 6.748065 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785012 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423543 13.663371 13.857823 12.841805 11.519259 33 H 9.571755 10.922384 11.468970 10.768541 9.397753 34 H 8.950829 10.230277 10.611986 9.794538 8.452744 35 H 11.204999 12.235114 12.155541 11.027883 9.879933 36 H 6.234443 7.305036 7.293898 6.206730 4.909730 37 H 2.874396 4.204699 5.250120 5.291923 4.306350 38 H 1.080104 2.124024 3.375485 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387705 3.864593 3.385219 2.139423 1.079656 42 H 8.256127 9.406255 9.520425 8.510170 7.224774 43 H 7.745653 8.999791 9.366555 8.566500 7.241147 31 32 33 34 35 31 C 0.000000 32 H 15.211903 0.000000 33 H 12.888581 4.154639 0.000000 34 H 11.997294 5.009408 3.572260 0.000000 35 H 13.365362 5.625233 7.019791 4.248423 0.000000 36 H 8.610298 6.655274 5.400995 4.512644 5.829790 37 H 6.580150 10.663073 7.284535 6.992184 10.106239 38 H 4.566831 12.441885 9.307511 8.857406 11.472488 39 H 2.665477 14.556795 11.644496 11.036633 13.196218 40 H 2.667042 13.167224 11.389155 10.313666 11.154587 41 H 4.582822 10.756395 8.957249 7.908369 9.025066 42 H 10.843721 4.579112 3.826537 4.525510 6.120842 43 H 10.742690 5.144391 2.779157 4.438953 7.172008 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585176 2.201494 0.000000 39 H 8.301861 4.644658 2.446030 0.000000 40 H 6.531416 6.313602 4.946140 4.292323 0.000000 41 H 4.104421 4.788724 4.288762 4.944385 2.472119 42 H 2.671295 7.015220 8.421369 10.333243 8.852916 43 H 3.371087 6.043249 7.693435 9.814082 9.103027 41 42 43 41 H 0.000000 42 H 6.493601 0.000000 43 H 6.735230 1.779717 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): 0.3356618 0.0584123 0.0556087 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 2821.9893994371 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 = 2821.9542093110 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= 0.000065 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 742. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1761 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2893 913. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.63D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001234 -0.000000237 -0.000000572 2 9 -0.000001729 0.000002889 0.000000613 3 9 0.000000999 -0.000000051 0.000000363 4 8 -0.000001596 0.000000021 -0.000000585 5 1 -0.000001759 0.000000722 -0.000000349 6 7 -0.000002395 -0.000000410 -0.000001161 7 7 -0.000000855 -0.000000669 -0.000000626 8 7 -0.000001219 -0.000000860 -0.000000870 9 7 0.000000639 -0.000000286 0.000000059 10 7 0.000003651 -0.000000757 0.000001059 11 6 -0.000001602 -0.000000370 -0.000000847 12 6 -0.000002223 -0.000000622 -0.000001026 13 6 -0.000000678 -0.000000974 -0.000000605 14 6 -0.000000722 -0.000000040 -0.000000233 15 6 -0.000000467 0.000000771 0.000000149 16 6 -0.000001249 0.000001515 0.000000138 17 6 -0.000001053 0.000002238 0.000000579 18 6 -0.000000125 0.000002176 0.000000965 19 6 0.000000591 0.000001362 0.000000917 20 6 0.000000385 0.000000858 0.000000446 21 6 0.000000048 -0.000000236 -0.000000152 22 6 -0.000000069 -0.000000189 -0.000000111 23 6 -0.000000629 -0.000000363 -0.000000435 24 6 0.000000274 -0.000000407 0.000000047 25 6 0.000001063 -0.000000446 0.000000191 26 6 0.000000786 -0.000000608 -0.000000014 27 6 0.000001454 -0.000000646 0.000000271 28 6 0.000002406 -0.000000647 0.000000595 29 6 0.000002629 -0.000000466 0.000000823 30 6 0.000001994 -0.000000448 0.000000563 31 6 0.000003035 -0.000000688 0.000000898 32 1 -0.000001530 -0.000000281 -0.000000731 33 1 -0.000002651 -0.000000716 -0.000001321 34 1 -0.000001938 0.000001508 -0.000000050 35 1 -0.000000043 0.000002819 0.000001241 36 1 0.000000759 -0.000000179 0.000000210 37 1 -0.000001021 -0.000000443 -0.000000566 38 1 0.000000067 -0.000000670 -0.000000290 39 1 0.000001239 -0.000000790 0.000000127 40 1 0.000003382 -0.000000440 0.000001107 41 1 0.000002174 -0.000000292 0.000000698 42 1 0.000000085 -0.000001165 -0.000000505 43 1 -0.000000873 -0.000001483 -0.000001009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003651 RMS 0.000001160 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 0.000000026 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 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 81 DE= 2.18D-11 DEPred=-8.77D-12 R=-2.49D+00 Trust test=-2.49D+00 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 ITU= 0 Eigenvalues --- 0.00088 0.00352 0.00511 0.00611 0.00971 Eigenvalues --- 0.01171 0.01348 0.01510 0.01620 0.01839 Eigenvalues --- 0.01872 0.01877 0.01964 0.02081 0.02118 Eigenvalues --- 0.02121 0.02142 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02233 0.02253 0.02257 0.02273 Eigenvalues --- 0.02320 0.02374 0.02478 0.02499 0.02509 Eigenvalues --- 0.02716 0.02876 0.03782 0.04688 0.05418 Eigenvalues --- 0.05555 0.06431 0.06509 0.07167 0.07379 Eigenvalues --- 0.07961 0.08360 0.09121 0.11945 0.12698 Eigenvalues --- 0.14210 0.15748 0.15882 0.15945 0.15977 Eigenvalues --- 0.16004 0.16007 0.16016 0.16065 0.16093 Eigenvalues --- 0.16149 0.16711 0.19919 0.21501 0.22075 Eigenvalues --- 0.22709 0.23012 0.23066 0.23704 0.23811 Eigenvalues --- 0.23918 0.24316 0.24779 0.24910 0.25009 Eigenvalues --- 0.25169 0.25719 0.25868 0.26022 0.27080 Eigenvalues --- 0.28551 0.29651 0.33056 0.34059 0.34734 Eigenvalues --- 0.34923 0.35396 0.35533 0.35780 0.35855 Eigenvalues --- 0.35878 0.35930 0.35954 0.36140 0.36314 Eigenvalues --- 0.36443 0.36479 0.36821 0.38257 0.40902 Eigenvalues --- 0.41272 0.41346 0.41962 0.42354 0.42968 Eigenvalues --- 0.44026 0.45357 0.45695 0.46247 0.46429 Eigenvalues --- 0.46902 0.47146 0.47537 0.47715 0.50156 Eigenvalues --- 0.50341 0.52064 0.52226 0.52587 0.53511 Eigenvalues --- 0.53963 0.54869 0.55941 0.57370 0.57926 Eigenvalues --- 0.60804 0.67135 1.28880 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-1.16328564D-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= 8.83632662D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004966 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 3.33857 -0.00000 0.00000 0.00000 0.00000 3.33857 R2 3.16845 -0.00000 0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 0.00000 0.00000 0.00000 0.00000 2.54961 R4 2.60348 -0.00000 0.00000 0.00000 0.00000 2.60348 R5 1.82366 -0.00000 0.00000 0.00000 0.00000 1.82366 R6 2.66043 0.00000 0.00000 0.00000 0.00000 2.66043 R7 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R8 2.49036 0.00000 0.00000 0.00000 0.00000 2.49036 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48893 -0.00000 0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 -0.00000 0.00000 -0.00000 -0.00000 2.53972 R12 2.71945 0.00000 0.00000 0.00000 0.00000 2.71945 R13 2.53348 -0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.51833 0.00000 0.00000 -0.00000 -0.00000 2.51833 R15 2.19015 -0.00000 0.00000 -0.00000 -0.00000 2.19015 R16 2.03587 0.00000 0.00000 0.00000 0.00000 2.03587 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92227 -0.00000 0.00000 0.00000 0.00000 2.92227 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05588 0.00000 0.00000 0.00000 0.00000 2.05588 R21 2.93882 0.00000 0.00000 -0.00000 -0.00000 2.93882 R22 2.78266 -0.00000 0.00000 -0.00000 -0.00000 2.78266 R23 2.63450 0.00000 0.00000 -0.00000 -0.00000 2.63450 R24 2.62786 -0.00000 0.00000 -0.00000 -0.00000 2.62786 R25 2.61310 0.00000 0.00000 0.00000 0.00000 2.61310 R26 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R27 2.63003 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R28 2.61775 -0.00000 0.00000 -0.00000 -0.00000 2.61775 R29 2.05252 0.00000 0.00000 0.00000 0.00000 2.05252 R30 2.58171 -0.00000 0.00000 -0.00000 -0.00000 2.58171 R31 2.60113 0.00000 0.00000 -0.00000 -0.00000 2.60113 R32 2.04223 0.00000 0.00000 0.00000 0.00000 2.04223 R33 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R34 2.03616 0.00000 0.00000 0.00000 0.00000 2.03616 R35 2.77325 -0.00000 0.00000 -0.00000 -0.00000 2.77325 R36 2.64014 -0.00000 0.00000 -0.00000 -0.00000 2.64014 R37 2.64207 -0.00000 0.00000 -0.00000 -0.00000 2.64207 R38 2.61230 0.00000 0.00000 0.00000 0.00000 2.61230 R39 2.04110 0.00000 0.00000 0.00000 0.00000 2.04110 R40 2.64058 -0.00000 0.00000 0.00000 0.00000 2.64058 R41 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R42 2.64229 -0.00000 0.00000 0.00000 0.00000 2.64229 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R45 2.04086 -0.00000 0.00000 -0.00000 -0.00000 2.04086 R46 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 A1 1.55281 0.00000 0.00000 -0.00000 -0.00000 1.55281 A2 1.90712 -0.00000 0.00000 -0.00000 -0.00000 1.90712 A3 1.78887 0.00000 0.00000 0.00000 0.00000 1.78887 A4 1.78510 0.00000 0.00000 0.00000 0.00000 1.78510 A5 1.91589 0.00000 0.00000 0.00000 0.00000 1.91589 A6 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A7 2.25339 -0.00000 0.00000 0.00000 0.00000 2.25339 A8 1.95723 -0.00000 0.00000 -0.00000 -0.00000 1.95723 A9 2.01034 -0.00000 0.00000 -0.00000 -0.00000 2.01034 A10 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 0.00000 0.00000 0.00000 0.00000 2.12192 A12 1.92446 -0.00000 0.00000 -0.00000 -0.00000 1.92446 A13 2.21970 0.00000 0.00000 0.00000 0.00000 2.21970 A14 2.13902 -0.00000 0.00000 -0.00000 -0.00000 2.13902 A15 1.92989 -0.00000 0.00000 0.00000 0.00000 1.92989 A16 1.87877 0.00000 0.00000 -0.00000 -0.00000 1.87877 A17 1.91740 -0.00000 0.00000 0.00000 0.00000 1.91740 A18 1.92798 0.00000 0.00000 -0.00000 -0.00000 1.92798 A19 1.88826 0.00000 0.00000 0.00000 0.00000 1.88826 A20 1.92181 -0.00000 0.00000 -0.00000 -0.00000 1.92181 A21 1.83126 -0.00000 0.00000 -0.00000 -0.00000 1.83125 A22 1.95281 0.00000 0.00000 0.00000 0.00000 1.95281 A23 1.95658 -0.00000 0.00000 -0.00000 -0.00000 1.95658 A24 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A25 1.94803 -0.00000 0.00000 -0.00000 -0.00000 1.94803 A26 1.85764 0.00000 0.00000 0.00000 0.00000 1.85764 A27 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A28 2.12566 -0.00000 0.00000 -0.00000 -0.00000 2.12566 A29 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 A30 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 A31 2.13967 -0.00000 0.00000 -0.00000 -0.00000 2.13967 A32 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A33 2.06157 0.00000 0.00000 0.00000 0.00000 2.06157 A34 2.08879 0.00000 0.00000 0.00000 0.00000 2.08879 A35 2.13195 -0.00000 0.00000 -0.00000 -0.00000 2.13195 A36 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A37 2.05453 -0.00000 0.00000 0.00000 0.00000 2.05453 A38 2.14004 0.00000 0.00000 0.00000 0.00000 2.14004 A39 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 A40 2.03362 -0.00000 0.00000 0.00000 0.00000 2.03362 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.16342 -0.00000 0.00000 -0.00000 -0.00000 2.16342 A43 2.22609 -0.00000 0.00000 -0.00000 -0.00000 2.22609 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01429 0.00000 0.00000 -0.00000 -0.00000 2.01429 A46 1.96825 -0.00000 0.00000 0.00000 0.00000 1.96825 A47 2.19335 -0.00000 0.00000 -0.00000 -0.00000 2.19335 A48 2.12024 0.00000 0.00000 -0.00000 -0.00000 2.12024 A49 1.95338 0.00000 0.00000 -0.00000 -0.00000 1.95338 A50 2.10017 0.00000 0.00000 0.00000 0.00000 2.10018 A51 2.22961 -0.00000 0.00000 -0.00000 -0.00000 2.22961 A52 1.99306 -0.00000 0.00000 0.00000 0.00000 1.99307 A53 2.10157 0.00000 0.00000 0.00000 0.00000 2.10157 A54 2.18851 -0.00000 0.00000 -0.00000 -0.00000 2.18851 A55 2.12087 -0.00000 0.00000 -0.00000 -0.00000 2.12087 A56 2.07865 0.00000 0.00000 0.00000 0.00000 2.07865 A57 2.08366 0.00000 0.00000 0.00000 0.00000 2.08366 A58 2.10324 -0.00000 0.00000 -0.00000 -0.00000 2.10324 A59 2.10828 -0.00000 0.00000 -0.00000 -0.00000 2.10828 A60 2.07165 0.00000 0.00000 0.00000 0.00000 2.07166 A61 2.08848 -0.00000 0.00000 -0.00000 -0.00000 2.08848 A62 2.09983 0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09488 0.00000 0.00000 -0.00000 -0.00000 2.09488 A64 2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A65 2.09150 -0.00000 0.00000 -0.00000 -0.00000 2.09150 A66 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A67 2.08761 -0.00000 0.00000 -0.00000 -0.00000 2.08761 A68 2.09416 0.00000 0.00000 0.00000 0.00000 2.09416 A69 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A70 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A71 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A72 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A73 3.14200 0.00000 0.00000 0.00000 0.00000 3.14200 A74 3.14125 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00594 -0.00000 0.00000 -0.00000 -0.00000 -0.00594 D2 3.08046 -0.00000 0.00000 -0.00000 -0.00000 3.08046 D3 0.00231 0.00000 0.00000 -0.00000 -0.00000 0.00231 D4 3.13793 0.00000 0.00000 -0.00001 -0.00001 3.13792 D5 -2.84931 -0.00000 0.00000 -0.00000 -0.00000 -2.84931 D6 -0.76888 -0.00000 0.00000 -0.00000 -0.00000 -0.76889 D7 1.31659 0.00000 0.00000 0.00000 0.00000 1.31659 D8 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D9 3.13666 0.00000 0.00000 0.00000 0.00000 3.13666 D10 -0.01124 -0.00000 0.00000 -0.00000 -0.00000 -0.01124 D11 3.13337 -0.00000 0.00000 -0.00000 -0.00000 3.13337 D12 -0.01275 -0.00000 0.00000 -0.00000 -0.00000 -0.01275 D13 -3.04142 -0.00000 0.00000 -0.00000 -0.00000 -3.04142 D14 0.00595 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12773 0.00000 0.00000 0.00000 0.00000 -3.12773 D16 0.01588 0.00000 0.00000 0.00000 0.00000 0.01589 D17 -3.12856 0.00000 0.00000 0.00000 0.00000 -3.12856 D18 3.03232 0.00000 0.00000 0.00000 0.00000 3.03233 D19 -0.11212 0.00000 0.00000 0.00000 0.00000 -0.11212 D20 1.76021 0.00000 0.00000 0.00000 0.00000 1.76021 D21 -0.34729 0.00000 0.00000 0.00000 0.00000 -0.34728 D22 -2.43999 0.00000 0.00000 0.00000 0.00000 -2.43999 D23 -1.24429 0.00000 0.00000 0.00000 0.00000 -1.24429 D24 2.93140 0.00000 0.00000 0.00000 0.00000 2.93140 D25 0.83869 0.00000 0.00000 0.00000 0.00000 0.83870 D26 0.00803 0.00000 0.00000 0.00000 0.00000 0.00804 D27 -3.08098 0.00000 0.00000 0.00000 0.00000 -3.08098 D28 -0.00634 -0.00000 0.00000 -0.00000 -0.00000 -0.00635 D29 -3.13879 -0.00000 0.00000 -0.00000 -0.00000 -3.13879 D30 1.21142 0.00000 0.00000 -0.00000 -0.00000 1.21141 D31 -0.89140 -0.00000 0.00000 -0.00000 -0.00000 -0.89141 D32 -2.94889 -0.00000 0.00000 -0.00000 -0.00000 -2.94889 D33 -2.99383 0.00000 0.00000 -0.00000 -0.00000 -2.99383 D34 1.18653 -0.00000 0.00000 -0.00000 -0.00000 1.18653 D35 -0.87095 -0.00000 0.00000 -0.00000 -0.00000 -0.87095 D36 -0.88908 0.00000 0.00000 -0.00000 -0.00000 -0.88908 D37 -2.99190 -0.00000 0.00000 -0.00000 -0.00000 -2.99190 D38 1.23380 -0.00000 0.00000 -0.00000 -0.00000 1.23380 D39 -0.06905 0.00000 0.00000 -0.00000 -0.00000 -0.06905 D40 -3.12420 0.00000 0.00000 -0.00000 -0.00000 -3.12420 D41 1.95869 0.00000 0.00000 -0.00000 -0.00000 1.95869 D42 -1.09646 0.00000 0.00000 -0.00000 -0.00000 -1.09646 D43 -2.21182 -0.00000 0.00000 -0.00000 -0.00000 -2.21183 D44 1.01622 -0.00000 0.00000 -0.00000 -0.00000 1.01621 D45 0.10710 0.00000 0.00000 0.00001 0.00001 0.10711 D46 -3.02571 -0.00000 0.00000 0.00000 0.00000 -3.02570 D47 -1.94156 0.00000 0.00000 0.00001 0.00001 -1.94156 D48 1.20882 0.00000 0.00000 0.00000 0.00000 1.20882 D49 2.24751 0.00000 0.00000 0.00001 0.00001 2.24751 D50 -0.88530 0.00000 0.00000 0.00000 0.00000 -0.88530 D51 -3.08673 0.00000 0.00000 0.00000 0.00000 -3.08673 D52 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D53 -0.02846 -0.00000 0.00000 -0.00000 -0.00000 -0.02846 D54 3.05321 0.00000 0.00000 0.00000 0.00000 3.05321 D55 0.03888 -0.00000 0.00000 -0.00000 -0.00000 0.03888 D56 3.13427 0.00000 0.00000 -0.00000 -0.00000 3.13427 D57 -3.01772 -0.00000 0.00000 -0.00000 -0.00000 -3.01772 D58 0.07767 0.00000 0.00000 -0.00000 -0.00000 0.07767 D59 3.13592 -0.00000 0.00000 -0.00000 -0.00000 3.13592 D60 -0.05089 -0.00000 0.00000 0.00000 0.00000 -0.05089 D61 0.05206 -0.00000 0.00000 -0.00000 -0.00000 0.05206 D62 -3.13475 -0.00000 0.00000 0.00000 0.00000 -3.13475 D63 -3.10158 0.00000 0.00000 0.00000 0.00000 -3.10158 D64 0.08206 0.00000 0.00000 -0.00000 -0.00000 0.08206 D65 0.08592 0.00000 0.00000 -0.00000 -0.00000 0.08591 D66 -3.01363 0.00000 0.00000 -0.00000 -0.00000 -3.01363 D67 -0.03782 -0.00000 0.00000 0.00000 0.00000 -0.03782 D68 3.05958 0.00000 0.00000 0.00000 0.00000 3.05958 D69 3.05048 0.00000 0.00000 0.00000 0.00000 3.05048 D70 -0.04363 -0.00000 0.00000 0.00000 0.00000 -0.04363 D71 0.08518 0.00000 0.00000 -0.00000 -0.00000 0.08517 D72 -3.11609 -0.00000 0.00000 -0.00001 -0.00001 -3.11610 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01683 0.00000 0.00000 -0.00000 -0.00000 0.01683 D75 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00174 D76 3.13365 0.00000 0.00000 -0.00000 -0.00000 3.13365 D77 -3.13333 -0.00000 0.00000 0.00001 0.00001 -3.13332 D78 -0.00142 0.00000 0.00000 0.00001 0.00001 -0.00141 D79 -3.08877 0.00000 0.00000 0.00008 0.00008 -3.08869 D80 0.05388 0.00000 0.00000 0.00007 0.00007 0.05396 D81 0.06306 0.00000 0.00000 0.00008 0.00008 0.06314 D82 -3.07748 0.00000 0.00000 0.00008 0.00008 -3.07740 D83 -3.13849 -0.00000 0.00000 -0.00000 -0.00000 -3.13849 D84 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D85 0.00205 -0.00000 0.00000 0.00000 0.00000 0.00205 D86 -3.13504 0.00000 0.00000 0.00001 0.00001 -3.13503 D87 3.13865 -0.00000 0.00000 0.00000 0.00000 3.13865 D88 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D89 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D90 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D91 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13655 -0.00000 0.00000 -0.00001 -0.00001 3.13654 D94 -0.00379 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D97 3.13939 -0.00000 0.00000 -0.00000 -0.00000 3.13939 D98 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D106 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000307 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-1.232994D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232971 5.345030 7.761929 2 9 0 -0.190498 7.364975 1.404105 3 9 0 2.984928 10.101591 4.850511 4 8 0 2.750439 5.900376 5.089306 5 1 0 1.807499 5.708609 5.015872 6 7 0 4.881588 6.221696 1.538586 7 7 0 4.823732 8.230818 2.567282 8 7 0 4.701904 7.230216 3.467409 9 7 0 1.897483 7.717779 8.766771 10 7 0 -0.126108 9.166915 15.928877 11 6 0 4.932434 7.573708 1.431017 12 6 0 4.726892 6.044470 2.835260 13 6 0 4.432862 7.515258 4.852072 14 6 0 2.936204 7.293471 5.171723 15 6 0 2.054724 8.057736 4.143420 16 6 0 1.276310 7.346443 3.231450 17 6 0 0.556289 8.057459 2.289037 18 6 0 0.540343 9.448902 2.264286 19 6 0 1.343776 10.158573 3.141660 20 6 0 2.091779 9.443505 4.033640 21 6 0 2.580960 7.822247 6.499323 22 6 0 2.227440 7.106036 7.620354 23 6 0 1.797216 5.503447 9.373217 24 6 0 1.660093 6.849270 9.749258 25 6 0 1.279787 7.324117 11.084757 26 6 0 1.086501 6.437883 12.147358 27 6 0 0.724835 6.907750 13.396104 28 6 0 0.552454 8.280024 13.595324 29 6 0 0.745377 9.175288 12.538744 30 6 0 1.106475 8.695440 11.294959 31 6 0 0.178055 8.769360 14.883574 32 1 0 5.059824 8.087021 0.492437 33 1 0 4.632972 5.108141 3.356892 34 1 0 1.257843 6.267798 3.199749 35 1 0 -0.142525 9.934043 1.572878 36 1 0 2.587616 8.896363 6.618275 37 1 0 1.651067 4.629207 9.985855 38 1 0 1.220150 5.374664 12.011982 39 1 0 0.576829 6.220016 14.215295 40 1 0 0.611267 10.235026 12.697878 41 1 0 1.257261 9.376953 10.471272 42 1 0 4.710497 8.546184 5.035057 43 1 0 5.017457 6.852197 5.486250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097556 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214524 0.000000 5 H 2.802507 4.447516 4.551040 0.965040 0.000000 6 N 6.820096 5.201079 5.442403 4.153632 4.669561 7 N 6.482605 5.219690 3.477661 4.011248 4.631931 8 N 5.300232 5.311401 3.620189 2.864829 3.618094 9 N 2.598499 7.661135 4.711920 4.189777 4.256067 10 N 9.320467 14.636262 11.544798 11.680800 11.610013 11 C 7.234262 5.127253 4.677168 4.576486 5.108326 12 C 5.566051 5.288919 4.853442 3.001308 3.659334 13 C 4.244605 5.769447 2.964057 2.344071 3.191134 14 C 3.316644 4.896562 2.826851 1.407841 1.951935 15 C 4.525942 3.608988 2.354272 2.456200 2.518072 16 C 5.044412 2.343300 3.623751 2.777732 2.479682 17 C 6.334120 1.349196 4.078959 4.160386 3.810282 18 C 7.066175 2.369977 3.618088 5.045523 4.813179 19 C 6.731103 3.630053 2.369978 4.889199 4.850761 20 C 5.542344 4.055062 1.377705 3.755267 3.872343 21 C 2.802119 5.818189 2.842038 2.389656 2.695613 22 C 1.766697 6.674970 4.149598 2.851902 2.985378 23 C 1.676672 8.421582 6.558084 4.406595 4.362185 24 C 2.557422 8.563423 6.027479 4.878976 4.871117 25 C 3.983281 9.791753 7.034749 6.335241 6.302357 26 C 4.662693 10.858532 8.382765 7.271430 7.204844 27 C 6.038253 12.035569 9.398713 8.609341 8.534541 28 C 6.742910 12.248066 9.257797 9.101989 9.044021 29 C 6.300934 11.319597 8.061176 8.380897 8.351022 30 C 4.997654 10.063860 6.858335 7.001795 6.988529 31 C 8.164958 13.557441 10.503129 10.525013 10.459198 32 H 8.267716 5.377580 5.230343 5.589802 6.057716 33 H 5.021999 5.672084 5.466396 2.678213 3.331077 34 H 4.755613 2.554570 4.517278 2.435830 1.978159 35 H 8.062653 2.575053 4.533422 6.083172 5.788877 36 H 3.747757 6.103330 2.176102 3.367520 3.652130 37 H 2.407667 9.193597 7.622200 5.176937 5.088252 38 H 4.369169 10.884775 8.760420 7.109262 7.028660 39 H 6.719698 12.885120 10.419441 9.386715 9.295454 40 H 7.134815 11.680297 8.199588 9.014189 8.996257 41 H 4.954690 9.399871 5.924769 6.578884 6.597037 42 H 4.880712 6.212795 2.330436 3.293185 4.059507 43 H 3.899183 6.636990 3.885087 2.490561 3.439895 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961772 6.874577 6.015458 0.000000 10 N 15.518757 14.279686 13.503655 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781470 14.308881 13 C 3.585227 2.425917 1.439071 4.668407 12.091641 14 C 4.258276 3.350298 2.454871 3.766078 11.340366 15 C 4.259972 3.190858 2.854705 4.638498 12.036748 16 C 4.138705 3.715837 3.435678 5.582430 12.903703 17 C 4.758300 4.280017 4.388510 6.623837 13.701890 18 C 5.457830 4.463514 4.867100 6.864468 13.683740 19 C 5.530367 4.019483 4.467484 6.156780 12.909565 20 C 4.938460 3.329322 3.468720 5.041668 12.103396 21 C 5.697680 4.545096 3.747187 2.370522 9.902164 22 C 6.694361 5.791321 4.835840 1.340661 8.877949 23 C 8.450484 7.932156 6.804228 2.298064 7.752216 24 C 8.842342 7.968567 6.989948 1.332645 6.837374 25 C 10.262440 9.269791 8.351269 2.430962 5.370098 26 C 11.269226 10.438360 9.436125 3.704618 4.818498 27 C 12.583720 11.653963 10.700470 4.843756 3.498982 28 C 12.974709 11.826409 10.995213 5.043823 2.586985 29 C 12.117567 10.814576 10.085957 4.204695 3.500366 30 C 10.749777 9.497696 8.737536 2.823695 4.818168 31 C 14.377152 13.174345 12.375904 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865740 16.320041 33 H 2.146638 3.226606 2.126069 6.599993 14.041984 34 H 3.986617 4.119347 3.586007 5.788205 13.128248 35 H 6.246952 5.343550 5.862459 7.799074 14.376490 36 H 6.182183 4.674795 4.144179 2.545855 9.701794 37 H 9.183063 8.835871 7.652646 3.329589 7.685614 38 H 11.127247 10.504560 9.411452 4.059602 5.615661 39 H 13.387677 12.560084 11.556548 5.802916 3.480617 40 H 12.604454 11.153057 10.533934 4.841951 3.481944 41 H 10.143188 8.746794 8.094946 2.463344 5.634118 42 H 4.202122 2.490420 2.046795 4.746050 11.935383 43 H 4.000006 3.233960 2.078026 4.609261 11.868557 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249277 3.197754 1.546400 0.000000 15 C 3.984046 3.592354 2.540080 1.555157 0.000000 16 C 4.081721 3.709261 3.552286 2.553961 1.394116 17 C 4.485628 4.663091 4.678777 3.815436 2.384124 18 C 4.847798 5.426174 5.058391 4.340417 2.785649 19 C 4.741971 5.335279 4.410791 3.855618 2.433616 20 C 4.282418 4.464681 3.141439 2.575060 1.390604 21 C 5.592756 4.603354 2.497442 1.472522 2.425418 22 C 6.770790 5.501936 3.562966 2.556026 3.608965 23 C 8.786018 7.184747 5.606671 4.706807 5.825932 24 C 8.968063 7.606334 5.666940 4.772797 5.748177 25 C 10.324670 9.031845 6.987472 6.140734 7.022882 26 C 11.442083 10.006117 8.098151 7.267249 8.223405 27 C 12.700815 11.326656 9.333756 8.525220 9.418239 28 C 12.948107 11.755961 9.596191 8.809802 9.573125 29 C 11.978234 10.945870 8.685514 7.912897 8.569992 30 C 10.639248 9.576094 7.346324 6.542740 7.242261 31 C 14.317995 13.163540 10.968462 10.203218 10.926078 32 H 1.077335 3.125969 4.441443 5.199539 4.728759 33 H 3.142880 1.075933 2.840743 3.308822 3.995760 34 H 4.282106 3.495286 3.790392 2.785243 2.174722 35 H 5.598796 6.358743 6.126811 5.422442 3.867315 36 H 5.844248 5.198172 2.903765 2.187073 2.666866 37 H 9.624069 7.911679 6.513324 5.650287 6.786147 38 H 11.426884 9.846731 8.134370 7.308612 8.355218 39 H 13.573560 12.114414 10.208652 9.407717 10.344276 40 H 12.357073 11.479127 9.141028 8.408393 8.944434 41 H 9.923951 9.025101 6.717570 5.936746 6.512909 42 H 3.739528 3.331359 1.083224 2.176254 2.843716 43 H 4.119797 2.786503 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550703 4.677726 4.974501 4.273517 2.991216 22 C 4.497213 5.667530 6.084635 5.491589 4.283303 23 C 6.433451 7.632070 8.226983 7.791541 6.642433 24 C 6.547999 7.637604 8.002295 7.396749 6.291637 25 C 7.853340 8.855841 9.102867 8.433921 7.407388 26 C 8.964091 10.004531 10.345996 9.747426 8.710727 27 C 10.189052 11.167685 11.419670 10.775183 9.795628 28 C 10.430985 11.308478 11.391174 10.650551 9.754436 29 C 9.500120 10.312215 10.280145 9.467319 8.615192 30 C 8.177336 9.045240 9.079718 8.286939 7.365948 31 C 11.789947 12.620310 12.642763 11.881135 11.038020 32 H 4.729231 4.848760 5.041813 5.011858 4.815543 33 H 4.036448 5.143748 6.065114 6.030920 5.070605 34 H 1.079269 2.127079 3.392539 3.892157 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948717 4.855137 4.842918 3.902200 2.688040 37 H 7.290117 8.496615 9.169831 8.804052 7.668152 38 H 8.999379 10.108104 10.586744 10.078874 8.998287 39 H 11.063587 12.066990 12.379566 11.778193 10.786661 40 H 9.919650 10.634321 10.463406 9.584557 8.825387 41 H 7.519199 8.317535 8.238554 7.371678 6.491838 42 H 4.060298 5.003691 5.087461 4.185637 2.943757 43 H 4.395974 5.619328 6.096596 5.470389 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792431 3.598290 2.551850 1.467538 0.000000 26 C 6.004179 4.716135 3.012332 2.499826 1.397100 27 C 7.200493 5.971300 4.393824 3.765317 2.413226 28 C 7.394433 6.315386 5.204325 4.250429 2.783114 29 C 6.455594 5.537948 4.960780 3.745437 2.413816 30 C 5.092613 4.157583 3.789332 2.470633 1.398124 31 C 8.773063 7.727935 6.606958 5.678413 4.211122 32 H 6.503657 7.732524 9.807534 9.938759 11.272442 33 H 4.631630 5.287275 6.662878 7.261672 8.710585 34 H 3.879965 4.602663 6.243946 6.587562 7.955478 35 H 6.012230 7.084231 9.178130 8.922917 9.965467 36 H 1.080704 2.083065 4.441432 3.854081 4.912416 37 H 4.818310 3.473109 1.077488 2.232653 2.933935 38 H 6.183194 4.826871 2.704195 2.736409 2.159553 39 H 8.131415 6.855858 5.044654 4.638416 3.393148 40 H 6.937095 6.179308 5.903193 4.610612 3.394477 41 H 4.466058 3.771743 4.062182 2.659465 2.142663 42 H 2.683857 3.863076 6.046908 5.865848 7.061309 43 H 2.811375 3.521793 5.224710 5.426337 6.748049 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423531 13.663361 13.857824 12.841818 11.519272 33 H 9.571727 10.922358 11.468957 10.768541 9.397756 34 H 8.950865 10.230312 10.612003 9.794536 8.452738 35 H 11.205055 12.235172 12.155575 11.027887 9.879930 36 H 6.234439 7.305033 7.293900 6.206738 4.909738 37 H 2.874394 4.204696 5.250113 5.291916 4.306343 38 H 1.080104 2.124025 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256095 9.406225 9.520417 8.510186 7.224792 43 H 7.745607 8.999749 9.366538 8.566509 7.241162 31 32 33 34 35 31 C 0.000000 32 H 15.211905 0.000000 33 H 12.888568 4.154640 0.000000 34 H 11.997312 5.009408 3.572253 0.000000 35 H 13.365399 5.625236 7.019788 4.248423 0.000000 36 H 8.610301 6.655279 5.400993 4.512646 5.829793 37 H 6.580143 10.663071 7.284523 6.992198 10.106258 38 H 4.566832 12.441861 9.307469 8.857458 11.472564 39 H 2.665477 14.556778 11.644461 11.036680 13.196294 40 H 2.667042 13.167247 11.389165 10.313652 11.154570 41 H 4.582822 10.756419 8.957264 7.908343 9.025030 42 H 10.843713 4.579111 3.826538 4.525507 6.120838 43 H 10.742672 5.144391 2.779159 4.438953 7.172006 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585166 2.201497 0.000000 39 H 8.301856 4.644656 2.446031 0.000000 40 H 6.531428 6.313594 4.946141 4.292323 0.000000 41 H 4.104436 4.788716 4.288762 4.944385 2.472119 42 H 2.671297 7.015213 8.421315 10.333200 8.852949 43 H 3.371086 6.043236 7.693362 9.814023 9.103055 41 42 43 41 H 0.000000 42 H 6.493647 0.000000 43 H 6.735273 1.779717 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): 0.3356624 0.0584122 0.0556086 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 2821.9890435162 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 = 2821.9538533926 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= -0.000075 0.000041 -0.000023 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 608. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1689 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 608. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2469 1722. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.84D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001211 -0.000000256 -0.000000558 2 9 -0.000001744 0.000002881 0.000000617 3 9 0.000001051 -0.000000011 0.000000412 4 8 -0.000001622 0.000000078 -0.000000605 5 1 -0.000001774 0.000000688 -0.000000355 6 7 -0.000002472 -0.000000411 -0.000001158 7 7 -0.000000815 -0.000000632 -0.000000598 8 7 -0.000001276 -0.000000780 -0.000000862 9 7 0.000000617 -0.000000296 0.000000103 10 7 0.000003635 -0.000000762 0.000001037 11 6 -0.000001597 -0.000000455 -0.000000788 12 6 -0.000002120 -0.000000634 -0.000001106 13 6 -0.000000668 -0.000000954 -0.000000672 14 6 -0.000000692 -0.000000034 -0.000000316 15 6 -0.000000464 0.000000679 0.000000204 16 6 -0.000001200 0.000001492 0.000000210 17 6 -0.000001041 0.000002186 0.000000580 18 6 -0.000000165 0.000002164 0.000000915 19 6 0.000000548 0.000001600 0.000000846 20 6 0.000000366 0.000000698 0.000000497 21 6 0.000000032 -0.000000138 -0.000000085 22 6 -0.000000133 -0.000000245 -0.000000098 23 6 -0.000000591 -0.000000386 -0.000000460 24 6 0.000000371 -0.000000363 -0.000000027 25 6 0.000001020 -0.000000450 0.000000170 26 6 0.000000766 -0.000000607 0.000000029 27 6 0.000001419 -0.000000689 0.000000245 28 6 0.000002391 -0.000000629 0.000000632 29 6 0.000002682 -0.000000475 0.000000802 30 6 0.000001995 -0.000000415 0.000000571 31 6 0.000003069 -0.000000692 0.000000906 32 1 -0.000001543 -0.000000281 -0.000000713 33 1 -0.000002636 -0.000000719 -0.000001332 34 1 -0.000001935 0.000001503 -0.000000066 35 1 -0.000000036 0.000002819 0.000001255 36 1 0.000000753 -0.000000204 0.000000205 37 1 -0.000001025 -0.000000431 -0.000000607 38 1 0.000000024 -0.000000649 -0.000000265 39 1 0.000001224 -0.000000791 0.000000119 40 1 0.000003396 -0.000000426 0.000001111 41 1 0.000002202 -0.000000297 0.000000717 42 1 0.000000083 -0.000001182 -0.000000500 43 1 -0.000000881 -0.000001497 -0.000001008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003635 RMS 0.000001161 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 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 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 82 DE= 5.46D-12 DEPred=-1.23D-11 R=-4.43D-01 Trust test=-4.43D-01 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 ITU= 1 0 Eigenvalues --- 0.00087 0.00330 0.00506 0.00613 0.00982 Eigenvalues --- 0.01171 0.01348 0.01517 0.01620 0.01840 Eigenvalues --- 0.01870 0.01884 0.01955 0.02084 0.02118 Eigenvalues --- 0.02122 0.02147 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02234 0.02254 0.02257 0.02276 Eigenvalues --- 0.02324 0.02373 0.02479 0.02501 0.02510 Eigenvalues --- 0.02717 0.02876 0.03789 0.04693 0.05422 Eigenvalues --- 0.05556 0.06424 0.06517 0.07170 0.07416 Eigenvalues --- 0.07964 0.08363 0.09127 0.12001 0.12716 Eigenvalues --- 0.14322 0.15751 0.15891 0.15946 0.15980 Eigenvalues --- 0.16004 0.16008 0.16016 0.16068 0.16097 Eigenvalues --- 0.16149 0.16721 0.19892 0.21542 0.22081 Eigenvalues --- 0.22713 0.23012 0.23074 0.23701 0.23814 Eigenvalues --- 0.23934 0.24333 0.24782 0.24916 0.25010 Eigenvalues --- 0.25173 0.25725 0.25869 0.26030 0.27082 Eigenvalues --- 0.28556 0.29663 0.33061 0.34105 0.34744 Eigenvalues --- 0.34922 0.35393 0.35535 0.35781 0.35855 Eigenvalues --- 0.35878 0.35931 0.35954 0.36142 0.36315 Eigenvalues --- 0.36445 0.36483 0.36819 0.38252 0.40913 Eigenvalues --- 0.41261 0.41366 0.42052 0.42420 0.42969 Eigenvalues --- 0.44041 0.45357 0.45721 0.46249 0.46414 Eigenvalues --- 0.46902 0.47146 0.47531 0.47718 0.50154 Eigenvalues --- 0.50358 0.52159 0.52248 0.52594 0.53516 Eigenvalues --- 0.53942 0.54890 0.55967 0.57391 0.57929 Eigenvalues --- 0.60806 0.67166 1.28881 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-1.24597311D-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: 0.47078 0.52922 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002591 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 3.33857 -0.00000 -0.00000 -0.00000 -0.00000 3.33857 R2 3.16845 -0.00000 0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 0.00000 -0.00000 0.00000 0.00000 2.54961 R4 2.60348 0.00000 -0.00000 -0.00000 -0.00000 2.60348 R5 1.82366 0.00000 -0.00000 0.00000 0.00000 1.82366 R6 2.66043 0.00000 -0.00000 0.00000 -0.00000 2.66043 R7 2.56481 -0.00000 -0.00000 -0.00000 -0.00000 2.56481 R8 2.49036 0.00000 -0.00000 0.00000 0.00000 2.49036 R9 2.55377 -0.00000 -0.00000 -0.00000 -0.00000 2.55377 R10 2.48893 0.00000 0.00000 0.00000 0.00000 2.48893 R11 2.53972 -0.00000 0.00000 -0.00000 -0.00000 2.53972 R12 2.71945 0.00000 -0.00000 0.00000 0.00000 2.71945 R13 2.53348 -0.00000 -0.00000 -0.00000 -0.00000 2.53348 R14 2.51833 -0.00000 0.00000 0.00000 0.00000 2.51833 R15 2.19015 -0.00000 0.00000 -0.00000 -0.00000 2.19015 R16 2.03587 -0.00000 -0.00000 0.00000 -0.00000 2.03587 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92227 -0.00000 -0.00000 -0.00000 -0.00000 2.92227 R19 2.04700 0.00000 -0.00000 0.00000 -0.00000 2.04700 R20 2.05588 0.00000 -0.00000 0.00000 -0.00000 2.05588 R21 2.93882 -0.00000 0.00000 -0.00000 -0.00000 2.93882 R22 2.78266 -0.00000 0.00000 -0.00000 -0.00000 2.78266 R23 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R24 2.62786 0.00000 0.00000 0.00000 0.00000 2.62786 R25 2.61310 0.00000 -0.00000 0.00000 -0.00000 2.61310 R26 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R27 2.63003 0.00000 0.00000 -0.00000 0.00000 2.63003 R28 2.61775 0.00000 0.00000 0.00000 0.00000 2.61775 R29 2.05252 0.00000 -0.00000 0.00000 0.00000 2.05252 R30 2.58171 0.00000 0.00000 -0.00000 0.00000 2.58171 R31 2.60113 0.00000 0.00000 0.00000 0.00000 2.60113 R32 2.04223 -0.00000 -0.00000 0.00000 0.00000 2.04223 R33 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R34 2.03616 -0.00000 -0.00000 0.00000 -0.00000 2.03616 R35 2.77325 0.00000 0.00000 -0.00000 0.00000 2.77325 R36 2.64014 0.00000 0.00000 -0.00000 0.00000 2.64014 R37 2.64207 -0.00000 0.00000 -0.00000 0.00000 2.64207 R38 2.61230 0.00000 -0.00000 0.00000 -0.00000 2.61230 R39 2.04110 -0.00000 -0.00000 0.00000 -0.00000 2.04110 R40 2.64058 0.00000 -0.00000 -0.00000 -0.00000 2.64058 R41 2.04052 0.00000 -0.00000 0.00000 0.00000 2.04052 R42 2.64229 0.00000 -0.00000 0.00000 -0.00000 2.64229 R43 2.69855 0.00000 -0.00000 0.00000 0.00000 2.69855 R44 2.61004 0.00000 -0.00000 0.00000 0.00000 2.61004 R45 2.04086 0.00000 0.00000 0.00000 0.00000 2.04086 R46 2.04025 -0.00000 -0.00000 0.00000 -0.00000 2.04025 A1 1.55281 -0.00000 0.00000 0.00000 0.00000 1.55281 A2 1.90712 0.00000 0.00000 -0.00000 0.00000 1.90712 A3 1.78887 -0.00000 -0.00000 0.00000 -0.00000 1.78887 A4 1.78510 -0.00000 -0.00000 0.00000 -0.00000 1.78510 A5 1.91589 0.00000 -0.00000 0.00000 0.00000 1.91589 A6 2.10724 -0.00000 -0.00000 0.00000 -0.00000 2.10724 A7 2.25339 0.00000 -0.00000 0.00000 -0.00000 2.25339 A8 1.95723 0.00000 0.00000 0.00000 0.00000 1.95723 A9 2.01034 0.00000 0.00000 -0.00000 0.00000 2.01034 A10 2.15090 -0.00000 -0.00000 -0.00000 -0.00000 2.15090 A11 2.12192 -0.00000 -0.00000 0.00000 -0.00000 2.12192 A12 1.92446 0.00000 0.00000 -0.00000 -0.00000 1.92446 A13 2.21970 -0.00000 -0.00000 0.00000 -0.00000 2.21970 A14 2.13902 0.00000 0.00000 -0.00000 0.00000 2.13902 A15 1.92989 0.00000 -0.00000 -0.00000 -0.00000 1.92989 A16 1.87877 -0.00000 0.00000 -0.00000 -0.00000 1.87877 A17 1.91740 0.00000 -0.00000 0.00000 -0.00000 1.91740 A18 1.92798 0.00000 0.00000 0.00000 0.00000 1.92798 A19 1.88826 0.00000 -0.00000 0.00000 -0.00000 1.88826 A20 1.92181 -0.00000 0.00000 -0.00000 -0.00000 1.92181 A21 1.83125 0.00000 0.00000 -0.00000 0.00000 1.83125 A22 1.95281 -0.00000 -0.00000 0.00000 -0.00000 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2.10828 A60 2.07166 -0.00000 -0.00000 0.00000 -0.00000 2.07165 A61 2.08848 0.00000 0.00000 -0.00000 0.00000 2.08848 A62 2.09983 -0.00000 -0.00000 -0.00000 -0.00000 2.09983 A63 2.09488 -0.00000 0.00000 0.00000 0.00000 2.09488 A64 2.09907 -0.00000 -0.00000 0.00000 -0.00000 2.09907 A65 2.09150 0.00000 0.00000 0.00000 0.00000 2.09150 A66 2.09262 -0.00000 0.00000 -0.00000 0.00000 2.09262 A67 2.08761 0.00000 0.00000 -0.00000 0.00000 2.08761 A68 2.09416 -0.00000 -0.00000 0.00000 -0.00000 2.09416 A69 2.10141 0.00000 -0.00000 0.00000 0.00000 2.10141 A70 2.10431 0.00000 0.00000 -0.00000 0.00000 2.10431 A71 2.07958 0.00000 -0.00000 0.00000 0.00000 2.07958 A72 2.09930 -0.00000 -0.00000 -0.00000 -0.00000 2.09930 A73 3.14200 0.00000 -0.00000 0.00000 0.00000 3.14200 A74 3.14126 -0.00000 -0.00000 0.00000 -0.00000 3.14126 D1 -0.00594 0.00000 0.00000 -0.00000 0.00000 -0.00594 D2 3.08046 0.00000 0.00000 -0.00000 0.00000 3.08046 D3 0.00231 -0.00000 0.00000 0.00000 0.00000 0.00231 D4 3.13792 -0.00000 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0.00000 0.07767 D59 3.13592 0.00000 0.00000 -0.00000 -0.00000 3.13592 D60 -0.05089 -0.00000 -0.00000 -0.00000 -0.00000 -0.05089 D61 0.05206 -0.00000 0.00000 -0.00000 -0.00000 0.05206 D62 -3.13475 -0.00000 -0.00000 -0.00000 -0.00000 -3.13475 D63 -3.10158 0.00000 -0.00000 0.00000 0.00000 -3.10158 D64 0.08206 0.00000 0.00000 0.00000 0.00000 0.08206 D65 0.08591 0.00000 0.00000 0.00000 0.00000 0.08592 D66 -3.01363 0.00000 0.00000 0.00000 0.00000 -3.01363 D67 -0.03782 -0.00000 -0.00000 -0.00000 -0.00000 -0.03782 D68 3.05958 -0.00000 -0.00000 -0.00000 -0.00000 3.05958 D69 3.05048 0.00000 -0.00000 0.00000 -0.00000 3.05048 D70 -0.04363 -0.00000 -0.00000 -0.00000 -0.00000 -0.04363 D71 0.08517 -0.00000 0.00000 -0.00000 0.00000 0.08518 D72 -3.11610 0.00000 0.00000 -0.00000 0.00000 -3.11610 D73 -3.06508 -0.00000 0.00000 -0.00000 0.00000 -3.06508 D74 0.01683 -0.00000 0.00000 -0.00000 0.00000 0.01683 D75 0.00174 0.00000 -0.00000 -0.00000 -0.00000 0.00174 D76 3.13365 -0.00000 0.00000 0.00000 0.00000 3.13365 D77 -3.13332 0.00000 -0.00000 -0.00000 -0.00000 -3.13333 D78 -0.00141 -0.00000 -0.00000 0.00000 -0.00000 -0.00141 D79 -3.08869 -0.00000 -0.00004 -0.00000 -0.00004 -3.08873 D80 0.05396 -0.00000 -0.00004 -0.00000 -0.00004 0.05392 D81 0.06314 -0.00000 -0.00004 -0.00000 -0.00004 0.06310 D82 -3.07740 -0.00000 -0.00004 -0.00000 -0.00004 -3.07744 D83 -3.13849 0.00000 0.00000 -0.00000 0.00000 -3.13849 D84 0.00762 -0.00000 -0.00000 -0.00000 -0.00000 0.00762 D85 0.00205 0.00000 -0.00000 -0.00000 -0.00000 0.00205 D86 -3.13503 -0.00000 -0.00000 -0.00000 -0.00000 -3.13503 D87 3.13865 0.00000 -0.00000 0.00000 -0.00000 3.13865 D88 -0.00152 -0.00000 -0.00000 0.00000 -0.00000 -0.00152 D89 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D90 3.14110 -0.00000 0.00000 0.00000 0.00000 3.14110 D91 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D92 -3.14097 -0.00000 -0.00000 0.00000 -0.00000 -3.14097 D93 3.13654 0.00000 0.00000 0.00000 0.00000 3.13655 D94 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00380 D95 -0.00096 0.00000 0.00000 -0.00000 0.00000 -0.00096 D96 3.14090 0.00000 -0.00000 -0.00000 -0.00000 3.14090 D97 3.13939 0.00000 0.00000 0.00000 0.00000 3.13939 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00193 D99 0.00110 0.00000 0.00000 -0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 -0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 -0.00000 0.00000 -3.14077 D102 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00012 D103 0.00035 -0.00000 -0.00000 0.00000 -0.00000 0.00035 D104 3.14051 0.00000 -0.00000 0.00000 -0.00000 3.14051 D105 -3.14053 -0.00000 -0.00000 0.00000 -0.00000 -3.14053 D106 -0.00037 0.00000 -0.00000 -0.00000 -0.00000 -0.00037 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=-1.133247D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232988 5.345030 7.761932 2 9 0 -0.190507 7.364957 1.404118 3 9 0 2.984920 10.101591 4.850508 4 8 0 2.750453 5.900376 5.089308 5 1 0 1.807514 5.708604 5.015877 6 7 0 4.881589 6.221706 1.538580 7 7 0 4.823725 8.230828 2.567277 8 7 0 4.701906 7.230225 3.467404 9 7 0 1.897488 7.717778 8.766771 10 7 0 -0.126121 9.166919 15.928871 11 6 0 4.932426 7.573719 1.431011 12 6 0 4.726899 6.044479 2.835256 13 6 0 4.432866 7.515266 4.852069 14 6 0 2.936210 7.293472 5.171724 15 6 0 2.054724 8.057731 4.143423 16 6 0 1.276309 7.346433 3.231456 17 6 0 0.556280 8.057445 2.289046 18 6 0 0.540327 9.448888 2.264294 19 6 0 1.343761 10.158564 3.141664 20 6 0 2.091771 9.443500 4.033641 21 6 0 2.580966 7.822247 6.499323 22 6 0 2.227450 7.106036 7.620355 23 6 0 1.797230 5.503446 9.373219 24 6 0 1.660100 6.849269 9.749259 25 6 0 1.279789 7.324117 11.084756 26 6 0 1.086457 6.437881 12.147346 27 6 0 0.724787 6.907748 13.396091 28 6 0 0.552448 8.280026 13.595321 29 6 0 0.745418 9.175293 12.538751 30 6 0 1.106519 8.695444 11.294968 31 6 0 0.178045 8.769363 14.883568 32 1 0 5.059811 8.087032 0.492431 33 1 0 4.632986 5.108150 3.356888 34 1 0 1.257847 6.267788 3.199757 35 1 0 -0.142547 9.934025 1.572889 36 1 0 2.587619 8.896363 6.618275 37 1 0 1.651087 4.629205 9.985857 38 1 0 1.220069 5.374657 12.011964 39 1 0 0.576744 6.220012 14.215273 40 1 0 0.611341 10.235034 12.697893 41 1 0 1.257341 9.376959 10.471289 42 1 0 4.710497 8.546193 5.035052 43 1 0 5.017466 6.852207 5.486244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097551 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802505 4.447515 4.551040 0.965040 0.000000 6 N 6.820099 5.201082 5.442400 4.153633 4.669561 7 N 6.482607 5.219692 3.477657 4.011247 4.631931 8 N 5.300235 5.311403 3.620187 2.864829 3.618095 9 N 2.598499 7.661127 4.711920 4.189777 4.256064 10 N 9.320468 14.636245 11.544796 11.680800 11.610010 11 C 7.234264 5.127255 4.677165 4.576486 5.108326 12 C 5.566054 5.288922 4.853440 3.001309 3.659335 13 C 4.244608 5.769448 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407840 1.951935 15 C 4.525940 3.608988 2.354272 2.456200 2.518072 16 C 5.044409 2.343300 3.623751 2.777732 2.479681 17 C 6.334116 1.349196 4.078959 4.160386 3.810282 18 C 7.066171 2.369977 3.618088 5.045523 4.813179 19 C 6.731100 3.630053 2.369978 4.889199 4.850761 20 C 5.542342 4.055062 1.377705 3.755267 3.872343 21 C 2.802119 5.818187 2.842038 2.389656 2.695613 22 C 1.766696 6.674965 4.149599 2.851902 2.985376 23 C 1.676672 8.421573 6.558084 4.406595 4.362182 24 C 2.557422 8.563413 6.027479 4.878976 4.871114 25 C 3.983282 9.791741 7.034749 6.335241 6.302354 26 C 4.662694 10.858502 8.382767 7.271430 7.204833 27 C 6.038254 12.035540 9.398714 8.609341 8.534532 28 C 6.742911 12.248051 9.257796 9.101989 9.044018 29 C 6.300935 11.319599 8.061172 8.380897 8.351025 30 C 4.997655 10.063866 6.858331 7.001795 6.988533 31 C 8.164959 13.557425 10.503128 10.525013 10.459194 32 H 8.267717 5.377583 5.230339 5.589802 6.057716 33 H 5.022003 5.672087 5.466395 2.678215 3.331079 34 H 4.755609 2.554570 4.517278 2.435830 1.978158 35 H 8.062648 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103329 2.176103 3.367520 3.652130 37 H 2.407666 9.193588 7.622200 5.176936 5.088249 38 H 4.369171 10.884733 8.760425 7.109262 7.028644 39 H 6.719699 12.885079 10.419443 9.386715 9.295441 40 H 7.134815 11.680310 8.199582 9.014190 8.996264 41 H 4.954690 9.399894 5.924762 6.578885 6.597048 42 H 4.880714 6.212797 2.330436 3.293185 4.059507 43 H 3.899187 6.636991 3.885086 2.490561 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961773 6.874577 6.015460 0.000000 10 N 15.518759 14.279686 13.503658 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781472 14.308885 13 C 3.585227 2.425917 1.439071 4.668410 12.091645 14 C 4.258276 3.350297 2.454870 3.766078 11.340365 15 C 4.259972 3.190857 2.854705 4.638495 12.036742 16 C 4.138706 3.715838 3.435679 5.582425 12.903694 17 C 4.758302 4.280018 4.388512 6.623831 13.701876 18 C 5.457831 4.463515 4.867101 6.864461 13.683724 19 C 5.530367 4.019482 4.467484 6.156775 12.909553 20 C 4.938458 3.329320 3.468720 5.041665 12.103389 21 C 5.697680 4.545095 3.747187 2.370522 9.902163 22 C 6.694362 5.791321 4.835842 1.340661 8.877948 23 C 8.450487 7.932158 6.804232 2.298064 7.752218 24 C 8.842345 7.968569 6.989951 1.332645 6.837375 25 C 10.262443 9.269793 8.351273 2.430962 5.370098 26 C 11.269236 10.438370 9.436137 3.704618 4.818498 27 C 12.583728 11.653971 10.700481 4.843757 3.498982 28 C 12.974711 11.826410 10.995216 5.043823 2.586985 29 C 12.117563 10.814569 10.085952 4.204693 3.500366 30 C 10.749773 9.497688 8.737530 2.823693 4.818168 31 C 14.377155 13.174346 12.375907 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865739 16.320040 33 H 2.146638 3.226606 2.126069 6.599996 14.041989 34 H 3.986620 4.119349 3.586009 5.788200 13.128239 35 H 6.246954 5.343552 5.862461 7.799066 14.376471 36 H 6.182183 4.674793 4.144178 2.545855 9.701793 37 H 9.183065 8.835873 7.652649 3.329590 7.685618 38 H 11.127263 10.504578 9.411473 4.059604 5.615660 39 H 13.387690 12.560097 11.556565 5.802917 3.480617 40 H 12.604446 11.153044 10.533922 4.841949 3.481945 41 H 10.143179 8.746778 8.094931 2.463341 5.634118 42 H 4.202122 2.490420 2.046795 4.746052 11.935386 43 H 4.000006 3.233961 2.078026 4.609266 11.868565 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249276 3.197754 1.546399 0.000000 15 C 3.984046 3.592354 2.540080 1.555157 0.000000 16 C 4.081722 3.709263 3.552287 2.553961 1.394116 17 C 4.485629 4.663093 4.678778 3.815436 2.384124 18 C 4.847799 5.426175 5.058392 4.340417 2.785649 19 C 4.741970 5.335279 4.410792 3.855618 2.433616 20 C 4.282416 4.464680 3.141439 2.575060 1.390604 21 C 5.592756 4.603355 2.497442 1.472522 2.425417 22 C 6.770790 5.501938 3.562968 2.556026 3.608963 23 C 8.786020 7.184751 5.606675 4.706807 5.825928 24 C 8.968065 7.606338 5.666944 4.772798 5.748173 25 C 10.324672 9.031849 6.987476 6.140734 7.022878 26 C 11.442091 10.006129 8.098166 7.267251 8.223396 27 C 12.700822 11.326667 9.333769 8.525221 9.418230 28 C 12.948108 11.755965 9.596195 8.809801 9.573119 29 C 11.978229 10.945867 8.685508 7.912895 8.569991 30 C 10.639242 9.576090 7.346316 6.542738 7.242262 31 C 14.317995 13.163544 10.968466 10.203218 10.926072 32 H 1.077335 3.125969 4.441443 5.199538 4.728758 33 H 3.142880 1.075933 2.840743 3.308823 3.995761 34 H 4.282108 3.495289 3.790393 2.785244 2.174722 35 H 5.598798 6.358745 6.126812 5.422442 3.867315 36 H 5.844246 5.198172 2.903765 2.187073 2.666865 37 H 9.624071 7.911683 6.513327 5.650287 6.786144 38 H 11.426899 9.846750 8.134394 7.308616 8.355205 39 H 13.573571 12.114429 10.208671 9.407719 10.344264 40 H 12.357062 11.479119 9.141015 8.408390 8.944436 41 H 9.923938 9.025091 6.717552 5.936743 6.512915 42 H 3.739528 3.331358 1.083224 2.176254 2.843717 43 H 4.119797 2.786502 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550702 4.677724 4.974499 4.273515 2.991215 22 C 4.497210 5.667526 6.084631 5.491585 4.283301 23 C 6.433445 7.632062 8.226976 7.791536 6.642430 24 C 6.547993 7.637596 8.002287 7.396743 6.291634 25 C 7.853332 8.855831 9.102857 8.433913 7.407383 26 C 8.964073 10.004507 10.345972 9.747410 8.710719 27 C 10.189034 11.167660 11.419646 10.775166 9.795619 28 C 10.430976 11.308466 11.391161 10.650541 9.754430 29 C 9.500121 10.312216 10.280145 9.467316 8.615190 30 C 8.177339 9.045244 9.079720 8.286940 7.365947 31 C 11.789937 12.620296 12.642748 11.881123 11.038013 32 H 4.729232 4.848761 5.041814 5.011857 4.815541 33 H 4.036450 5.143750 6.065116 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948716 4.855135 4.842916 3.902199 2.688039 37 H 7.290111 8.496607 9.169823 8.804046 7.668149 38 H 8.999354 10.108070 10.586711 10.078853 8.998276 39 H 11.063564 12.066958 12.379534 11.778171 10.786650 40 H 9.919658 10.634331 10.463414 9.584560 8.825387 41 H 7.519213 8.317554 8.238570 7.371688 6.491842 42 H 4.060299 5.003693 5.087463 4.185639 2.943758 43 H 4.395974 5.619329 6.096596 5.470390 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792430 3.598290 2.551851 1.467538 0.000000 26 C 6.004181 4.716136 3.012332 2.499826 1.397100 27 C 7.200494 5.971301 4.393825 3.765318 2.413226 28 C 7.394432 6.315386 5.204327 4.250429 2.783114 29 C 6.455591 5.537947 4.960782 3.745437 2.413816 30 C 5.092610 4.157581 3.789334 2.470634 1.398124 31 C 8.773062 7.727935 6.606960 5.678414 4.211122 32 H 6.503655 7.732524 9.807536 9.938760 11.272442 33 H 4.631631 5.287278 6.662884 7.261677 8.710590 34 H 3.879964 4.602660 6.243940 6.587556 7.955471 35 H 6.012228 7.084226 9.178121 8.922907 9.965454 36 H 1.080704 2.083065 4.441432 3.854082 4.912416 37 H 4.818310 3.473108 1.077488 2.232654 2.933937 38 H 6.183198 4.826874 2.704195 2.736410 2.159553 39 H 8.131417 6.855859 5.044654 4.638417 3.393148 40 H 6.937091 6.179306 5.903195 4.610612 3.394477 41 H 4.466053 3.771741 4.062184 2.659465 2.142663 42 H 2.683857 3.863078 6.046911 5.865852 7.061313 43 H 2.811376 3.521796 5.224716 5.426344 6.748056 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423538 13.663366 13.857824 12.841812 11.519266 33 H 9.571740 10.922371 11.468962 10.768540 9.397753 34 H 8.950847 10.230295 10.611995 9.794538 8.452742 35 H 11.205026 12.235143 12.155558 11.027886 9.879932 36 H 6.234441 7.305034 7.293899 6.206734 4.909734 37 H 2.874395 4.204698 5.250117 5.291920 4.306347 38 H 1.080104 2.124024 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256111 9.406240 9.520421 8.510177 7.224782 43 H 7.745630 8.999770 9.366545 8.566503 7.241153 31 32 33 34 35 31 C 0.000000 32 H 15.211905 0.000000 33 H 12.888574 4.154640 0.000000 34 H 11.997304 5.009410 3.572256 0.000000 35 H 13.365380 5.625238 7.019789 4.248423 0.000000 36 H 8.610299 6.655277 5.400994 4.512645 5.829791 37 H 6.580147 10.663072 7.284528 6.992192 10.106249 38 H 4.566832 12.441874 9.307490 8.857432 11.472525 39 H 2.665477 14.556787 11.644478 11.036656 13.196255 40 H 2.667042 13.167236 11.389159 10.313660 11.154580 41 H 4.582822 10.756407 8.957255 7.908358 9.025050 42 H 10.843716 4.579111 3.826537 4.525509 6.120840 43 H 10.742680 5.144391 2.779158 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585171 2.201495 0.000000 39 H 8.301859 4.644657 2.446030 0.000000 40 H 6.531422 6.313598 4.946141 4.292323 0.000000 41 H 4.104428 4.788720 4.288762 4.944385 2.472119 42 H 2.671296 7.015216 8.421343 10.333222 8.852931 43 H 3.371087 6.043241 7.693399 9.814053 9.103039 41 42 43 41 H 0.000000 42 H 6.493622 0.000000 43 H 6.735249 1.779717 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): 0.3356620 0.0584122 0.0556087 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 2821.9891784635 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 = 2821.9539883402 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3186. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2707 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 484. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2832 1362. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.54D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001202 -0.000000261 -0.000000592 2 9 -0.000001742 0.000002890 0.000000625 3 9 0.000001005 -0.000000040 0.000000364 4 8 -0.000001623 0.000000067 -0.000000591 5 1 -0.000001759 0.000000705 -0.000000363 6 7 -0.000002440 -0.000000432 -0.000001122 7 7 -0.000000843 -0.000000632 -0.000000618 8 7 -0.000001228 -0.000000793 -0.000000823 9 7 0.000000623 -0.000000287 0.000000114 10 7 0.000003632 -0.000000755 0.000001069 11 6 -0.000001598 -0.000000422 -0.000000804 12 6 -0.000002182 -0.000000652 -0.000001131 13 6 -0.000000642 -0.000000953 -0.000000669 14 6 -0.000000696 -0.000000084 -0.000000291 15 6 -0.000000505 0.000000799 0.000000135 16 6 -0.000001226 0.000001487 0.000000194 17 6 -0.000001036 0.000002174 0.000000585 18 6 -0.000000140 0.000002213 0.000000933 19 6 0.000000592 0.000001434 0.000000901 20 6 0.000000379 0.000000786 0.000000494 21 6 0.000000034 -0.000000162 -0.000000060 22 6 -0.000000104 -0.000000213 -0.000000152 23 6 -0.000000640 -0.000000371 -0.000000400 24 6 0.000000344 -0.000000382 -0.000000028 25 6 0.000001039 -0.000000470 0.000000188 26 6 0.000000777 -0.000000602 0.000000030 27 6 0.000001442 -0.000000662 0.000000251 28 6 0.000002382 -0.000000608 0.000000644 29 6 0.000002649 -0.000000495 0.000000822 30 6 0.000001978 -0.000000403 0.000000591 31 6 0.000003086 -0.000000714 0.000000824 32 1 -0.000001537 -0.000000279 -0.000000717 33 1 -0.000002634 -0.000000711 -0.000001333 34 1 -0.000001930 0.000001503 -0.000000067 35 1 -0.000000035 0.000002820 0.000001244 36 1 0.000000761 -0.000000204 0.000000201 37 1 -0.000001023 -0.000000437 -0.000000586 38 1 0.000000051 -0.000000658 -0.000000276 39 1 0.000001237 -0.000000789 0.000000119 40 1 0.000003386 -0.000000440 0.000001103 41 1 0.000002185 -0.000000297 0.000000702 42 1 0.000000076 -0.000001181 -0.000000501 43 1 -0.000000891 -0.000001491 -0.000001012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003632 RMS 0.000001160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000038 RMS 0.000000008 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 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 83 DE= 1.05D-11 DEPred=-1.13D-11 R=-9.23D-01 Trust test=-9.23D-01 RLast= 8.32D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 ITU= -1 1 0 Eigenvalues --- 0.00088 0.00353 0.00512 0.00611 0.00972 Eigenvalues --- 0.01172 0.01348 0.01510 0.01620 0.01839 Eigenvalues --- 0.01871 0.01879 0.01964 0.02082 0.02118 Eigenvalues --- 0.02121 0.02141 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02233 0.02253 0.02257 0.02274 Eigenvalues --- 0.02321 0.02376 0.02479 0.02499 0.02509 Eigenvalues --- 0.02717 0.02879 0.03785 0.04689 0.05417 Eigenvalues --- 0.05555 0.06431 0.06506 0.07168 0.07372 Eigenvalues --- 0.07961 0.08360 0.09122 0.11939 0.12696 Eigenvalues --- 0.14184 0.15746 0.15883 0.15943 0.15977 Eigenvalues --- 0.16004 0.16007 0.16016 0.16065 0.16094 Eigenvalues --- 0.16149 0.16715 0.19924 0.21484 0.22075 Eigenvalues --- 0.22708 0.23013 0.23064 0.23704 0.23816 Eigenvalues --- 0.23917 0.24314 0.24781 0.24912 0.25008 Eigenvalues --- 0.25167 0.25723 0.25868 0.26024 0.27088 Eigenvalues --- 0.28555 0.29666 0.33056 0.34046 0.34732 Eigenvalues --- 0.34923 0.35397 0.35533 0.35780 0.35855 Eigenvalues --- 0.35878 0.35929 0.35953 0.36137 0.36316 Eigenvalues --- 0.36443 0.36482 0.36819 0.38252 0.40903 Eigenvalues --- 0.41269 0.41331 0.41949 0.42351 0.42969 Eigenvalues --- 0.44035 0.45348 0.45690 0.46245 0.46405 Eigenvalues --- 0.46900 0.47147 0.47532 0.47711 0.50165 Eigenvalues --- 0.50352 0.52048 0.52227 0.52587 0.53503 Eigenvalues --- 0.53974 0.54865 0.55952 0.57395 0.57936 Eigenvalues --- 0.60815 0.67126 1.28880 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-1.34336481D-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= 8.76026691D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001895 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 3.33857 0.00000 0.00000 0.00000 0.00000 3.33857 R2 3.16845 0.00000 0.00000 0.00000 0.00000 3.16845 R3 2.54961 0.00000 0.00000 0.00000 0.00000 2.54961 R4 2.60348 -0.00000 0.00000 -0.00000 -0.00000 2.60348 R5 1.82366 -0.00000 0.00000 -0.00000 -0.00000 1.82366 R6 2.66043 0.00000 0.00000 0.00000 0.00000 2.66043 R7 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R8 2.49036 -0.00000 0.00000 -0.00000 -0.00000 2.49036 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48893 -0.00000 0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 0.00000 0.00000 0.00000 0.00000 2.53972 R12 2.71945 0.00000 0.00000 -0.00000 -0.00000 2.71945 R13 2.53348 0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.51833 0.00000 0.00000 -0.00000 -0.00000 2.51833 R15 2.19015 0.00000 0.00000 0.00000 0.00000 2.19015 R16 2.03587 0.00000 0.00000 0.00000 0.00000 2.03587 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92227 -0.00000 0.00000 0.00000 0.00000 2.92227 R19 2.04700 -0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05588 -0.00000 0.00000 0.00000 0.00000 2.05588 R21 2.93882 0.00000 0.00000 0.00000 0.00000 2.93882 R22 2.78266 0.00000 0.00000 0.00000 0.00000 2.78266 R23 2.63450 0.00000 0.00000 -0.00000 -0.00000 2.63450 R24 2.62786 -0.00000 0.00000 -0.00000 -0.00000 2.62786 R25 2.61310 -0.00000 0.00000 0.00000 0.00000 2.61310 R26 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R27 2.63003 0.00000 0.00000 -0.00000 -0.00000 2.63003 R28 2.61775 0.00000 0.00000 0.00000 0.00000 2.61775 R29 2.05252 0.00000 0.00000 0.00000 0.00000 2.05252 R30 2.58171 -0.00000 0.00000 -0.00000 -0.00000 2.58171 R31 2.60113 -0.00000 0.00000 -0.00000 -0.00000 2.60113 R32 2.04223 -0.00000 0.00000 -0.00000 -0.00000 2.04223 R33 2.65333 0.00000 0.00000 -0.00000 -0.00000 2.65333 R34 2.03616 0.00000 0.00000 0.00000 0.00000 2.03616 R35 2.77325 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2.25339 A8 1.95723 0.00000 0.00000 -0.00000 -0.00000 1.95723 A9 2.01034 0.00000 0.00000 -0.00000 -0.00000 2.01034 A10 2.15090 -0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 -0.00000 0.00000 0.00000 0.00000 2.12192 A12 1.92446 0.00000 0.00000 -0.00000 -0.00000 1.92446 A13 2.21970 0.00000 0.00000 0.00000 0.00000 2.21970 A14 2.13902 -0.00000 0.00000 -0.00000 -0.00000 2.13902 A15 1.92989 -0.00000 0.00000 0.00000 0.00000 1.92989 A16 1.87877 0.00000 0.00000 -0.00000 -0.00000 1.87877 A17 1.91740 -0.00000 0.00000 0.00000 0.00000 1.91740 A18 1.92798 0.00000 0.00000 -0.00000 -0.00000 1.92798 A19 1.88826 -0.00000 0.00000 0.00000 0.00000 1.88826 A20 1.92181 0.00000 0.00000 0.00000 0.00000 1.92181 A21 1.83125 -0.00000 0.00000 -0.00000 -0.00000 1.83125 A22 1.95281 0.00000 0.00000 0.00000 0.00000 1.95281 A23 1.95658 -0.00000 0.00000 -0.00000 -0.00000 1.95658 A24 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A25 1.94803 0.00000 0.00000 -0.00000 -0.00000 1.94803 A26 1.85764 0.00000 0.00000 0.00000 0.00000 1.85764 A27 2.09242 0.00000 0.00000 -0.00000 -0.00000 2.09242 A28 2.12566 -0.00000 0.00000 -0.00000 -0.00000 2.12566 A29 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 A30 2.06487 -0.00000 0.00000 0.00000 0.00000 2.06487 A31 2.13967 0.00000 0.00000 -0.00000 -0.00000 2.13967 A32 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A33 2.06157 0.00000 0.00000 0.00000 0.00000 2.06157 A34 2.08879 0.00000 0.00000 0.00000 0.00000 2.08879 A35 2.13195 -0.00000 0.00000 -0.00000 -0.00000 2.13195 A36 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A37 2.05453 0.00000 0.00000 0.00000 0.00000 2.05453 A38 2.14004 0.00000 0.00000 0.00000 0.00000 2.14004 A39 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 A40 2.03362 -0.00000 0.00000 0.00000 0.00000 2.03362 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.16342 -0.00000 0.00000 -0.00000 -0.00000 2.16342 A43 2.22609 -0.00000 0.00000 -0.00000 -0.00000 2.22609 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01429 0.00000 0.00000 0.00000 0.00000 2.01429 A46 1.96825 -0.00000 0.00000 0.00000 0.00000 1.96825 A47 2.19335 -0.00000 0.00000 -0.00000 -0.00000 2.19335 A48 2.12024 0.00000 0.00000 -0.00000 -0.00000 2.12024 A49 1.95338 -0.00000 0.00000 -0.00000 -0.00000 1.95338 A50 2.10018 -0.00000 0.00000 0.00000 0.00000 2.10018 A51 2.22961 0.00000 0.00000 -0.00000 -0.00000 2.22961 A52 1.99306 -0.00000 0.00000 0.00000 0.00000 1.99306 A53 2.10157 0.00000 0.00000 0.00000 0.00000 2.10157 A54 2.18851 -0.00000 0.00000 -0.00000 -0.00000 2.18851 A55 2.12087 0.00000 0.00000 -0.00000 -0.00000 2.12087 A56 2.07865 0.00000 0.00000 0.00000 0.00000 2.07865 A57 2.08366 -0.00000 0.00000 0.00000 0.00000 2.08366 A58 2.10324 -0.00000 0.00000 -0.00000 -0.00000 2.10324 A59 2.10828 0.00000 0.00000 -0.00000 -0.00000 2.10828 A60 2.07165 0.00000 0.00000 0.00000 0.00000 2.07166 A61 2.08848 0.00000 0.00000 -0.00000 -0.00000 2.08848 A62 2.09983 -0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09488 0.00000 0.00000 -0.00000 -0.00000 2.09488 A64 2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A65 2.09150 -0.00000 0.00000 -0.00000 -0.00000 2.09150 A66 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A67 2.08761 0.00000 0.00000 -0.00000 -0.00000 2.08761 A68 2.09416 0.00000 0.00000 0.00000 0.00000 2.09416 A69 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A70 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A71 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A73 3.14200 -0.00000 0.00000 0.00000 0.00000 3.14200 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00594 -0.00000 0.00000 -0.00000 -0.00000 -0.00594 D2 3.08046 -0.00000 0.00000 -0.00000 -0.00000 3.08046 D3 0.00231 0.00000 0.00000 -0.00000 -0.00000 0.00231 D4 3.13792 0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.84931 0.00000 0.00000 -0.00000 -0.00000 -2.84931 D6 -0.76889 -0.00000 0.00000 -0.00000 -0.00000 -0.76889 D7 1.31659 0.00000 0.00000 0.00000 0.00000 1.31659 D8 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D9 3.13666 -0.00000 0.00000 -0.00000 -0.00000 3.13666 D10 -0.01124 -0.00000 0.00000 -0.00000 -0.00000 -0.01124 D11 3.13337 -0.00000 0.00000 -0.00000 -0.00000 3.13337 D12 -0.01275 -0.00000 0.00000 0.00000 0.00000 -0.01275 D13 -3.04142 -0.00000 0.00000 -0.00000 -0.00000 -3.04142 D14 0.00595 0.00000 0.00000 -0.00000 -0.00000 0.00595 D15 -3.12773 0.00000 0.00000 0.00000 0.00000 -3.12773 D16 0.01589 0.00000 0.00000 0.00000 0.00000 0.01589 D17 -3.12856 0.00000 0.00000 0.00000 0.00000 -3.12856 D18 3.03232 0.00000 0.00000 0.00000 0.00000 3.03233 D19 -0.11212 0.00000 0.00000 0.00000 0.00000 -0.11212 D20 1.76021 0.00000 0.00000 0.00000 0.00000 1.76021 D21 -0.34729 0.00000 0.00000 0.00000 0.00000 -0.34728 D22 -2.43999 -0.00000 0.00000 0.00000 0.00000 -2.43999 D23 -1.24429 0.00000 0.00000 0.00000 0.00000 -1.24429 D24 2.93140 0.00000 0.00000 0.00000 0.00000 2.93140 D25 0.83869 -0.00000 0.00000 0.00000 0.00000 0.83870 D26 0.00804 0.00000 0.00000 0.00000 0.00000 0.00804 D27 -3.08098 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0.10710 0.00000 0.00000 0.00000 0.00000 0.10711 D46 -3.02570 0.00000 0.00000 0.00000 0.00000 -3.02570 D47 -1.94156 0.00000 0.00000 0.00000 0.00000 -1.94156 D48 1.20882 0.00000 0.00000 0.00000 0.00000 1.20882 D49 2.24751 0.00000 0.00000 0.00000 0.00000 2.24751 D50 -0.88530 0.00000 0.00000 0.00000 0.00000 -0.88530 D51 -3.08673 0.00000 0.00000 0.00000 0.00000 -3.08673 D52 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D53 -0.02846 0.00000 0.00000 0.00000 0.00000 -0.02846 D54 3.05321 -0.00000 0.00000 -0.00000 -0.00000 3.05321 D55 0.03888 -0.00000 0.00000 -0.00000 -0.00000 0.03888 D56 3.13427 -0.00000 0.00000 -0.00000 -0.00000 3.13427 D57 -3.01772 0.00000 0.00000 -0.00000 -0.00000 -3.01772 D58 0.07767 -0.00000 0.00000 -0.00000 -0.00000 0.07767 D59 3.13592 -0.00000 0.00000 0.00000 0.00000 3.13592 D60 -0.05089 0.00000 0.00000 0.00000 0.00000 -0.05089 D61 0.05206 0.00000 0.00000 0.00000 0.00000 0.05206 D62 -3.13475 0.00000 0.00000 0.00000 0.00000 -3.13475 D63 -3.10158 -0.00000 0.00000 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D82 -3.07744 0.00000 0.00000 0.00003 0.00003 -3.07741 D83 -3.13849 -0.00000 0.00000 -0.00000 -0.00000 -3.13849 D84 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D85 0.00205 -0.00000 0.00000 0.00000 0.00000 0.00205 D86 -3.13503 0.00000 0.00000 0.00000 0.00000 -3.13503 D87 3.13865 -0.00000 0.00000 0.00000 0.00000 3.13865 D88 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D89 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D90 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D91 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D94 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D97 3.13939 -0.00000 0.00000 -0.00000 -0.00000 3.13939 D98 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D106 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 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=-1.765761D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232976 5.345030 7.761930 2 9 0 -0.190501 7.364970 1.404109 3 9 0 2.984926 10.101590 4.850510 4 8 0 2.750443 5.900376 5.089307 5 1 0 1.807503 5.708608 5.015873 6 7 0 4.881588 6.221699 1.538584 7 7 0 4.823730 8.230820 2.567280 8 7 0 4.701905 7.230219 3.467407 9 7 0 1.897485 7.717779 8.766771 10 7 0 -0.126112 9.166917 15.928875 11 6 0 4.932432 7.573711 1.431015 12 6 0 4.726894 6.044472 2.835259 13 6 0 4.432863 7.515260 4.852071 14 6 0 2.936206 7.293471 5.171723 15 6 0 2.054724 8.057735 4.143421 16 6 0 1.276309 7.346440 3.231452 17 6 0 0.556286 8.057456 2.289040 18 6 0 0.540338 9.448898 2.264289 19 6 0 1.343772 10.158570 3.141661 20 6 0 2.091777 9.443504 4.033640 21 6 0 2.580962 7.822246 6.499323 22 6 0 2.227443 7.106036 7.620354 23 6 0 1.797220 5.503446 9.373218 24 6 0 1.660095 6.849270 9.749258 25 6 0 1.279788 7.324116 11.084756 26 6 0 1.086489 6.437883 12.147355 27 6 0 0.724822 6.907750 13.396100 28 6 0 0.552452 8.280025 13.595323 29 6 0 0.745387 9.175289 12.538745 30 6 0 1.106487 8.695441 11.294961 31 6 0 0.178052 8.769361 14.883572 32 1 0 5.059820 8.087024 0.492435 33 1 0 4.632976 5.108143 3.356890 34 1 0 1.257844 6.267795 3.199752 35 1 0 -0.142532 9.934039 1.572882 36 1 0 2.587617 8.896363 6.618275 37 1 0 1.651073 4.629206 9.985855 38 1 0 1.220129 5.374662 12.011978 39 1 0 0.576806 6.220015 14.215289 40 1 0 0.611286 10.235028 12.697881 41 1 0 1.257282 9.376954 10.471276 42 1 0 4.710497 8.546186 5.035056 43 1 0 5.017460 6.852199 5.486248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097555 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802506 4.447516 4.551040 0.965040 0.000000 6 N 6.820097 5.201080 5.442402 4.153632 4.669561 7 N 6.482606 5.219691 3.477660 4.011248 4.631932 8 N 5.300233 5.311402 3.620188 2.864829 3.618094 9 N 2.598499 7.661132 4.711920 4.189777 4.256066 10 N 9.320467 14.636256 11.544798 11.680800 11.610012 11 C 7.234263 5.127254 4.677167 4.576486 5.108326 12 C 5.566052 5.288920 4.853441 3.001309 3.659334 13 C 4.244606 5.769448 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407841 1.951935 15 C 4.525941 3.608988 2.354272 2.456200 2.518072 16 C 5.044411 2.343300 3.623751 2.777732 2.479682 17 C 6.334119 1.349196 4.078959 4.160386 3.810282 18 C 7.066174 2.369977 3.618088 5.045523 4.813179 19 C 6.731102 3.630053 2.369978 4.889199 4.850761 20 C 5.542343 4.055062 1.377704 3.755267 3.872343 21 C 2.802119 5.818188 2.842038 2.389656 2.695613 22 C 1.766697 6.674969 4.149598 2.851902 2.985377 23 C 1.676672 8.421580 6.558084 4.406595 4.362184 24 C 2.557422 8.563420 6.027479 4.878976 4.871116 25 C 3.983281 9.791749 7.034749 6.335241 6.302356 26 C 4.662694 10.858523 8.382766 7.271430 7.204840 27 C 6.038253 12.035561 9.398713 8.609341 8.534538 28 C 6.742910 12.248061 9.257796 9.101989 9.044020 29 C 6.300935 11.319597 8.061174 8.380897 8.351022 30 C 4.997654 10.063861 6.858334 7.001795 6.988529 31 C 8.164958 13.557436 10.503129 10.525013 10.459196 32 H 8.267716 5.377582 5.230342 5.589802 6.057716 33 H 5.022000 5.672085 5.466395 2.678214 3.331077 34 H 4.755612 2.554570 4.517278 2.435830 1.978159 35 H 8.062652 2.575053 4.533422 6.083172 5.788877 36 H 3.747757 6.103329 2.176102 3.367520 3.652130 37 H 2.407667 9.193594 7.622200 5.176937 5.088251 38 H 4.369170 10.884764 8.760421 7.109262 7.028656 39 H 6.719698 12.885108 10.419441 9.386715 9.295450 40 H 7.134815 11.680299 8.199586 9.014189 8.996258 41 H 4.954690 9.399876 5.924767 6.578884 6.597039 42 H 4.880713 6.212795 2.330436 3.293185 4.059507 43 H 3.899184 6.636991 3.885086 2.490561 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961772 6.874577 6.015459 0.000000 10 N 15.518758 14.279686 13.503656 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781471 14.308882 13 C 3.585227 2.425917 1.439071 4.668408 12.091642 14 C 4.258276 3.350298 2.454870 3.766078 11.340366 15 C 4.259972 3.190858 2.854705 4.638497 12.036746 16 C 4.138705 3.715837 3.435678 5.582429 12.903700 17 C 4.758301 4.280018 4.388511 6.623835 13.701886 18 C 5.457830 4.463515 4.867101 6.864466 13.683734 19 C 5.530367 4.019483 4.467484 6.156779 12.909561 20 C 4.938459 3.329321 3.468720 5.041667 12.103394 21 C 5.697680 4.545096 3.747187 2.370522 9.902164 22 C 6.694361 5.791321 4.835840 1.340661 8.877948 23 C 8.450485 7.932157 6.804229 2.298064 7.752217 24 C 8.842343 7.968568 6.989949 1.332645 6.837374 25 C 10.262441 9.269792 8.351270 2.430962 5.370098 26 C 11.269229 10.438363 9.436128 3.704618 4.818498 27 C 12.583722 11.653965 10.700473 4.843756 3.498982 28 C 12.974709 11.826410 10.995214 5.043823 2.586985 29 C 12.117566 10.814574 10.085956 4.204694 3.500366 30 C 10.749776 9.497694 8.737535 2.823694 4.818168 31 C 14.377153 13.174346 12.375905 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865740 16.320041 33 H 2.146638 3.226606 2.126069 6.599994 14.041985 34 H 3.986618 4.119348 3.586008 5.788203 13.128245 35 H 6.246953 5.343551 5.862460 7.799072 14.376484 36 H 6.182183 4.674795 4.144179 2.545855 9.701794 37 H 9.183064 8.835872 7.652647 3.329589 7.685616 38 H 11.127252 10.504565 9.411458 4.059603 5.615660 39 H 13.387681 12.560088 11.556553 5.802916 3.480617 40 H 12.604452 11.153054 10.533931 4.841950 3.481944 41 H 10.143186 8.746789 8.094942 2.463343 5.634118 42 H 4.202122 2.490420 2.046795 4.746051 11.935384 43 H 4.000006 3.233960 2.078026 4.609262 11.868559 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513405 0.000000 14 C 4.249276 3.197754 1.546400 0.000000 15 C 3.984046 3.592354 2.540080 1.555157 0.000000 16 C 4.081722 3.709262 3.552287 2.553961 1.394116 17 C 4.485629 4.663092 4.678777 3.815436 2.384124 18 C 4.847799 5.426174 5.058392 4.340417 2.785649 19 C 4.741971 5.335279 4.410791 3.855618 2.433616 20 C 4.282418 4.464681 3.141439 2.575060 1.390604 21 C 5.592756 4.603354 2.497442 1.472522 2.425418 22 C 6.770790 5.501937 3.562967 2.556026 3.608965 23 C 8.786019 7.184748 5.606672 4.706807 5.825931 24 C 8.968064 7.606335 5.666941 4.772798 5.748176 25 C 10.324671 9.031846 6.987474 6.140734 7.022881 26 C 11.442085 10.006120 8.098155 7.267249 8.223402 27 C 12.700817 11.326659 9.333760 8.525220 9.418236 28 C 12.948107 11.755962 9.596192 8.809801 9.573123 29 C 11.978233 10.945869 8.685513 7.912897 8.569991 30 C 10.639246 9.576093 7.346322 6.542739 7.242261 31 C 14.317995 13.163541 10.968463 10.203218 10.926076 32 H 1.077335 3.125969 4.441443 5.199539 4.728759 33 H 3.142880 1.075933 2.840743 3.308822 3.995760 34 H 4.282107 3.495287 3.790392 2.785243 2.174722 35 H 5.598797 6.358744 6.126811 5.422442 3.867315 36 H 5.844247 5.198172 2.903766 2.187073 2.666866 37 H 9.624069 7.911680 6.513325 5.650287 6.786146 38 H 11.426888 9.846736 8.134377 7.308613 8.355214 39 H 13.573563 12.114418 10.208657 9.407718 10.344272 40 H 12.357070 11.479125 9.141024 8.408392 8.944434 41 H 9.923947 9.025098 6.717565 5.936745 6.512910 42 H 3.739528 3.331359 1.083224 2.176254 2.843717 43 H 4.119797 2.786503 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550703 4.677726 4.974500 4.273516 2.991215 22 C 4.497212 5.667529 6.084634 5.491588 4.283303 23 C 6.433449 7.632068 8.226981 7.791540 6.642432 24 C 6.547997 7.637602 8.002293 7.396747 6.291636 25 C 7.853337 8.855838 9.102864 8.433919 7.407386 26 C 8.964086 10.004524 10.345989 9.747421 8.710725 27 C 10.189046 11.167677 11.419663 10.775178 9.795625 28 C 10.430982 11.308474 11.391170 10.650548 9.754434 29 C 9.500120 10.312215 10.280144 9.467317 8.615191 30 C 8.177336 9.045240 9.079717 8.286939 7.365947 31 C 11.789944 12.620305 12.642758 11.881131 11.038017 32 H 4.729232 4.848761 5.041814 5.011858 4.815543 33 H 4.036449 5.143748 6.065114 6.030920 5.070605 34 H 1.079269 2.127079 3.392539 3.892157 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948716 4.855136 4.842917 3.902200 2.688040 37 H 7.290115 8.496612 9.169829 8.804050 7.668152 38 H 8.999372 10.108095 10.586735 10.078868 8.998284 39 H 11.063581 12.066981 12.379556 11.778187 10.786658 40 H 9.919651 10.634323 10.463407 9.584557 8.825386 41 H 7.519202 8.317539 8.238557 7.371680 6.491838 42 H 4.060298 5.003692 5.087461 4.185638 2.943757 43 H 4.395974 5.619328 6.096596 5.470389 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792431 3.598290 2.551850 1.467538 0.000000 26 C 6.004180 4.716136 3.012332 2.499826 1.397100 27 C 7.200493 5.971301 4.393824 3.765317 2.413226 28 C 7.394433 6.315386 5.204326 4.250429 2.783114 29 C 6.455593 5.537948 4.960781 3.745437 2.413816 30 C 5.092612 4.157582 3.789333 2.470633 1.398124 31 C 8.773063 7.727935 6.606959 5.678413 4.211122 32 H 6.503656 7.732524 9.807535 9.938759 11.272442 33 H 4.631630 5.287276 6.662880 7.261674 8.710587 34 H 3.879965 4.602662 6.243944 6.587560 7.955476 35 H 6.012230 7.084229 9.178128 8.922914 9.965463 36 H 1.080704 2.083065 4.441432 3.854081 4.912416 37 H 4.818310 3.473108 1.077488 2.232654 2.933936 38 H 6.183195 4.826872 2.704196 2.736410 2.159553 39 H 8.131416 6.855859 5.044654 4.638417 3.393148 40 H 6.937094 6.179307 5.903193 4.610611 3.394477 41 H 4.466056 3.771742 4.062183 2.659465 2.142663 42 H 2.683857 3.863076 6.046908 5.865849 7.061310 43 H 2.811375 3.521794 5.224711 5.426339 6.748051 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423533 13.663363 13.857824 12.841816 11.519270 33 H 9.571731 10.922362 11.468958 10.768541 9.397755 34 H 8.950860 10.230307 10.612000 9.794536 8.452739 35 H 11.205047 12.235163 12.155569 11.027886 9.879929 36 H 6.234439 7.305033 7.293900 6.206737 4.909736 37 H 2.874395 4.204696 5.250114 5.291917 4.306344 38 H 1.080104 2.124025 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256099 9.406229 9.520418 8.510183 7.224790 43 H 7.745613 8.999755 9.366540 8.566508 7.241160 31 32 33 34 35 31 C 0.000000 32 H 15.211905 0.000000 33 H 12.888570 4.154640 0.000000 34 H 11.997309 5.009409 3.572254 0.000000 35 H 13.365392 5.625237 7.019788 4.248423 0.000000 36 H 8.610300 6.655279 5.400993 4.512645 5.829792 37 H 6.580144 10.663071 7.284525 6.992196 10.106255 38 H 4.566832 12.441865 9.307475 8.857451 11.472553 39 H 2.665477 14.556780 11.644466 11.036673 13.196283 40 H 2.667042 13.167243 11.389164 10.313653 11.154571 41 H 4.582822 10.756416 8.957262 7.908346 9.025034 42 H 10.843714 4.579111 3.826538 4.525508 6.120839 43 H 10.742675 5.144391 2.779159 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585168 2.201497 0.000000 39 H 8.301856 4.644656 2.446031 0.000000 40 H 6.531426 6.313595 4.946141 4.292323 0.000000 41 H 4.104434 4.788717 4.288762 4.944385 2.472119 42 H 2.671297 7.015214 8.421323 10.333206 8.852944 43 H 3.371086 6.043238 7.693373 9.814031 9.103051 41 42 43 41 H 0.000000 42 H 6.493640 0.000000 43 H 6.735267 1.779717 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): 0.3356623 0.0584122 0.0556086 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 2821.9890873306 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 = 2821.9538972072 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 251. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 3369 2667. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 995. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 1689 218. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.37D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001204 -0.000000252 -0.000000560 2 9 -0.000001742 0.000002887 0.000000625 3 9 0.000001048 -0.000000007 0.000000406 4 8 -0.000001616 0.000000083 -0.000000589 5 1 -0.000001772 0.000000692 -0.000000361 6 7 -0.000002442 -0.000000416 -0.000001141 7 7 -0.000000844 -0.000000643 -0.000000605 8 7 -0.000001230 -0.000000776 -0.000000835 9 7 0.000000619 -0.000000286 0.000000101 10 7 0.000003635 -0.000000763 0.000001045 11 6 -0.000001599 -0.000000446 -0.000000797 12 6 -0.000002173 -0.000000635 -0.000001124 13 6 -0.000000653 -0.000000957 -0.000000681 14 6 -0.000000692 -0.000000049 -0.000000315 15 6 -0.000000486 0.000000707 0.000000175 16 6 -0.000001211 0.000001488 0.000000209 17 6 -0.000001035 0.000002200 0.000000580 18 6 -0.000000153 0.000002183 0.000000926 19 6 0.000000542 0.000001533 0.000000842 20 6 0.000000361 0.000000720 0.000000488 21 6 0.000000031 -0.000000156 -0.000000071 22 6 -0.000000118 -0.000000239 -0.000000118 23 6 -0.000000622 -0.000000383 -0.000000436 24 6 0.000000355 -0.000000376 -0.000000042 25 6 0.000001034 -0.000000459 0.000000184 26 6 0.000000769 -0.000000608 0.000000028 27 6 0.000001429 -0.000000685 0.000000247 28 6 0.000002383 -0.000000624 0.000000647 29 6 0.000002669 -0.000000479 0.000000802 30 6 0.000001994 -0.000000403 0.000000572 31 6 0.000003073 -0.000000693 0.000000887 32 1 -0.000001539 -0.000000280 -0.000000713 33 1 -0.000002633 -0.000000719 -0.000001331 34 1 -0.000001932 0.000001509 -0.000000069 35 1 -0.000000028 0.000002815 0.000001258 36 1 0.000000759 -0.000000201 0.000000204 37 1 -0.000001020 -0.000000432 -0.000000593 38 1 0.000000036 -0.000000658 -0.000000275 39 1 0.000001227 -0.000000790 0.000000117 40 1 0.000003393 -0.000000428 0.000001109 41 1 0.000002195 -0.000000300 0.000000712 42 1 0.000000079 -0.000001182 -0.000000499 43 1 -0.000000886 -0.000001495 -0.000001008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003635 RMS 0.000001160 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 0.000000012 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 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 84 DE= -2.59D-11 DEPred=-1.77D-12 R= 1.47D+01 Trust test= 1.47D+01 RLast= 6.09D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 ITU= -1 -1 1 0 Eigenvalues --- 0.00087 0.00335 0.00506 0.00613 0.00978 Eigenvalues --- 0.01171 0.01348 0.01515 0.01620 0.01839 Eigenvalues --- 0.01871 0.01881 0.01959 0.02083 0.02118 Eigenvalues --- 0.02121 0.02144 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02233 0.02254 0.02257 0.02275 Eigenvalues --- 0.02322 0.02373 0.02479 0.02500 0.02510 Eigenvalues --- 0.02719 0.02881 0.03791 0.04695 0.05421 Eigenvalues --- 0.05555 0.06425 0.06516 0.07170 0.07409 Eigenvalues --- 0.07963 0.08362 0.09125 0.11995 0.12713 Eigenvalues --- 0.14302 0.15752 0.15889 0.15945 0.15980 Eigenvalues --- 0.16004 0.16008 0.16016 0.16067 0.16096 Eigenvalues --- 0.16149 0.16725 0.19896 0.21519 0.22079 Eigenvalues --- 0.22712 0.23011 0.23075 0.23702 0.23813 Eigenvalues --- 0.23932 0.24330 0.24782 0.24915 0.25009 Eigenvalues --- 0.25171 0.25727 0.25870 0.26028 0.27091 Eigenvalues --- 0.28561 0.29679 0.33056 0.34109 0.34740 Eigenvalues --- 0.34921 0.35395 0.35535 0.35781 0.35856 Eigenvalues --- 0.35878 0.35930 0.35954 0.36139 0.36317 Eigenvalues --- 0.36445 0.36486 0.36825 0.38250 0.40913 Eigenvalues --- 0.41265 0.41347 0.42056 0.42406 0.42969 Eigenvalues --- 0.44036 0.45353 0.45718 0.46246 0.46389 Eigenvalues --- 0.46902 0.47148 0.47526 0.47716 0.50167 Eigenvalues --- 0.50362 0.52160 0.52239 0.52596 0.53512 Eigenvalues --- 0.53950 0.54882 0.55985 0.57411 0.57947 Eigenvalues --- 0.60819 0.67171 1.28878 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-3.52449996D-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= 8.71511350D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003275 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 3.33857 -0.00000 0.00000 -0.00000 -0.00000 3.33857 R2 3.16845 -0.00000 0.00000 0.00000 0.00000 3.16845 R3 2.54961 0.00000 0.00000 -0.00000 -0.00000 2.54961 R4 2.60348 0.00000 0.00000 0.00000 0.00000 2.60348 R5 1.82366 0.00000 0.00000 -0.00000 -0.00000 1.82366 R6 2.66043 -0.00000 0.00000 -0.00000 -0.00000 2.66043 R7 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R8 2.49036 0.00000 0.00000 -0.00000 -0.00000 2.49036 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48893 0.00000 0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 -0.00000 0.00000 0.00000 0.00000 2.53972 R12 2.71945 0.00000 0.00000 -0.00000 -0.00000 2.71945 R13 2.53348 -0.00000 0.00000 -0.00000 -0.00000 2.53348 R14 2.51833 -0.00000 0.00000 0.00000 0.00000 2.51833 R15 2.19015 -0.00000 0.00000 -0.00000 -0.00000 2.19015 R16 2.03587 -0.00000 0.00000 -0.00000 -0.00000 2.03587 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92227 0.00000 0.00000 -0.00000 -0.00000 2.92227 R19 2.04700 0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05588 0.00000 0.00000 -0.00000 -0.00000 2.05588 R21 2.93882 -0.00000 0.00000 0.00000 0.00000 2.93882 R22 2.78266 -0.00000 0.00000 0.00000 0.00000 2.78266 R23 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R24 2.62786 0.00000 0.00000 0.00000 0.00000 2.62786 R25 2.61310 0.00000 0.00000 -0.00000 -0.00000 2.61310 R26 2.03952 -0.00000 0.00000 0.00000 0.00000 2.03952 R27 2.63003 -0.00000 0.00000 0.00000 0.00000 2.63003 R28 2.61775 0.00000 0.00000 -0.00000 -0.00000 2.61775 R29 2.05252 -0.00000 0.00000 -0.00000 -0.00000 2.05252 R30 2.58171 0.00000 0.00000 0.00000 0.00000 2.58171 R31 2.60113 0.00000 0.00000 0.00000 0.00000 2.60113 R32 2.04223 0.00000 0.00000 0.00000 0.00000 2.04223 R33 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R34 2.03616 -0.00000 0.00000 -0.00000 -0.00000 2.03616 R35 2.77325 0.00000 0.00000 0.00000 0.00000 2.77325 R36 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R37 2.64207 0.00000 0.00000 0.00000 0.00000 2.64207 R38 2.61230 0.00000 0.00000 -0.00000 -0.00000 2.61230 R39 2.04110 -0.00000 0.00000 -0.00000 -0.00000 2.04110 R40 2.64058 0.00000 0.00000 -0.00000 -0.00000 2.64058 R41 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R42 2.64229 0.00000 0.00000 0.00000 0.00000 2.64229 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61004 0.00000 0.00000 -0.00000 -0.00000 2.61004 R45 2.04086 0.00000 0.00000 0.00000 0.00000 2.04086 R46 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 A1 1.55281 -0.00000 0.00000 0.00000 0.00000 1.55281 A2 1.90712 0.00000 0.00000 0.00000 0.00000 1.90712 A3 1.78887 -0.00000 0.00000 -0.00000 -0.00000 1.78887 A4 1.78510 -0.00000 0.00000 -0.00000 -0.00000 1.78510 A5 1.91589 -0.00000 0.00000 -0.00000 -0.00000 1.91589 A6 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A7 2.25339 0.00000 0.00000 -0.00000 -0.00000 2.25339 A8 1.95723 -0.00000 0.00000 0.00000 0.00000 1.95723 A9 2.01034 0.00000 0.00000 0.00000 0.00000 2.01034 A10 2.15090 -0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 -0.00000 0.00000 -0.00000 -0.00000 2.12192 A12 1.92446 0.00000 0.00000 0.00000 0.00000 1.92446 A13 2.21970 -0.00000 0.00000 -0.00000 -0.00000 2.21970 A14 2.13902 0.00000 0.00000 0.00000 0.00000 2.13902 A15 1.92989 0.00000 0.00000 -0.00000 -0.00000 1.92989 A16 1.87877 -0.00000 0.00000 0.00000 0.00000 1.87877 A17 1.91740 0.00000 0.00000 -0.00000 -0.00000 1.91740 A18 1.92798 -0.00000 0.00000 0.00000 0.00000 1.92798 A19 1.88826 0.00000 0.00000 -0.00000 -0.00000 1.88826 A20 1.92181 -0.00000 0.00000 0.00000 0.00000 1.92181 A21 1.83125 0.00000 0.00000 0.00000 0.00000 1.83125 A22 1.95281 -0.00000 0.00000 -0.00000 -0.00000 1.95281 A23 1.95658 0.00000 0.00000 0.00000 0.00000 1.95658 A24 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A25 1.94803 0.00000 0.00000 0.00000 0.00000 1.94803 A26 1.85764 -0.00000 0.00000 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2.01429 -0.00000 0.00000 0.00000 0.00000 2.01429 A46 1.96825 0.00000 0.00000 -0.00000 -0.00000 1.96825 A47 2.19335 0.00000 0.00000 0.00000 0.00000 2.19335 A48 2.12024 -0.00000 0.00000 0.00000 0.00000 2.12024 A49 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A50 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10017 A51 2.22961 0.00000 0.00000 0.00000 0.00000 2.22961 A52 1.99306 -0.00000 0.00000 -0.00000 -0.00000 1.99306 A53 2.10157 -0.00000 0.00000 -0.00000 -0.00000 2.10157 A54 2.18851 0.00000 0.00000 0.00000 0.00000 2.18851 A55 2.12087 0.00000 0.00000 0.00000 0.00000 2.12087 A56 2.07865 -0.00000 0.00000 -0.00000 -0.00000 2.07865 A57 2.08366 -0.00000 0.00000 -0.00000 -0.00000 2.08366 A58 2.10324 0.00000 0.00000 0.00000 0.00000 2.10324 A59 2.10828 0.00000 0.00000 0.00000 0.00000 2.10828 A60 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07165 A61 2.08848 0.00000 0.00000 0.00000 0.00000 2.08848 A62 2.09983 -0.00000 0.00000 -0.00000 -0.00000 2.09983 A63 2.09488 0.00000 0.00000 0.00000 0.00000 2.09488 A64 2.09907 -0.00000 0.00000 -0.00000 -0.00000 2.09907 A65 2.09150 0.00000 0.00000 0.00000 0.00000 2.09150 A66 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A67 2.08761 0.00000 0.00000 0.00000 0.00000 2.08761 A68 2.09416 -0.00000 0.00000 -0.00000 -0.00000 2.09416 A69 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A70 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A71 2.07958 0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A73 3.14200 0.00000 0.00000 -0.00000 -0.00000 3.14200 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00594 0.00000 0.00000 0.00000 0.00000 -0.00594 D2 3.08046 0.00000 0.00000 0.00000 0.00000 3.08046 D3 0.00231 -0.00000 0.00000 0.00000 0.00000 0.00231 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13792 D5 -2.84931 -0.00000 0.00000 0.00000 0.00000 -2.84931 D6 -0.76889 0.00000 0.00000 0.00000 0.00000 -0.76889 D7 1.31659 -0.00000 0.00000 -0.00000 -0.00000 1.31659 D8 0.00314 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 -3.10158 D64 0.08206 0.00000 0.00000 0.00000 0.00000 0.08206 D65 0.08592 0.00000 0.00000 0.00000 0.00000 0.08592 D66 -3.01363 0.00000 0.00000 0.00000 0.00000 -3.01363 D67 -0.03782 -0.00000 0.00000 -0.00000 -0.00000 -0.03782 D68 3.05958 -0.00000 0.00000 -0.00000 -0.00000 3.05958 D69 3.05048 0.00000 0.00000 -0.00000 -0.00000 3.05048 D70 -0.04363 -0.00000 0.00000 -0.00000 -0.00000 -0.04363 D71 0.08517 -0.00000 0.00000 0.00000 0.00000 0.08518 D72 -3.11610 0.00000 0.00000 0.00000 0.00000 -3.11610 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01683 -0.00000 0.00000 0.00000 0.00000 0.01683 D75 0.00174 0.00000 0.00000 -0.00000 -0.00000 0.00174 D76 3.13365 -0.00000 0.00000 0.00000 0.00000 3.13365 D77 -3.13332 0.00000 0.00000 -0.00001 -0.00001 -3.13333 D78 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D79 -3.08870 -0.00000 0.00000 -0.00005 -0.00005 -3.08875 D80 0.05394 -0.00000 0.00000 -0.00005 -0.00005 0.05390 D81 0.06313 -0.00000 0.00000 -0.00005 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-3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D106 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-5.059429D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232997 5.345029 7.761934 2 9 0 -0.190512 7.364947 1.404126 3 9 0 2.984918 10.101591 4.850506 4 8 0 2.750461 5.900375 5.089310 5 1 0 1.807522 5.708601 5.015879 6 7 0 4.881588 6.221712 1.538577 7 7 0 4.823720 8.230833 2.567273 8 7 0 4.701907 7.230230 3.467401 9 7 0 1.897492 7.717778 8.766772 10 7 0 -0.126130 9.166922 15.928867 11 6 0 4.932420 7.573724 1.431008 12 6 0 4.726902 6.044484 2.835252 13 6 0 4.432870 7.515269 4.852066 14 6 0 2.936215 7.293472 5.171724 15 6 0 2.054724 8.057728 4.143426 16 6 0 1.276308 7.346428 3.231461 17 6 0 0.556276 8.057438 2.289052 18 6 0 0.540319 9.448880 2.264300 19 6 0 1.343753 10.158559 3.141667 20 6 0 2.091767 9.443498 4.033643 21 6 0 2.580972 7.822246 6.499324 22 6 0 2.227456 7.106035 7.620356 23 6 0 1.797236 5.503446 9.373221 24 6 0 1.660103 6.849269 9.749259 25 6 0 1.279790 7.324116 11.084756 26 6 0 1.086433 6.437879 12.147340 27 6 0 0.724761 6.907747 13.396084 28 6 0 0.552445 8.280027 13.595319 29 6 0 0.745439 9.175295 12.538754 30 6 0 1.106542 8.695446 11.294972 31 6 0 0.178039 8.769365 14.883565 32 1 0 5.059800 8.087038 0.492427 33 1 0 4.632995 5.108154 3.356885 34 1 0 1.257850 6.267783 3.199762 35 1 0 -0.142558 9.934016 1.572897 36 1 0 2.587622 8.896363 6.618275 37 1 0 1.651096 4.629204 9.985859 38 1 0 1.220027 5.374654 12.011954 39 1 0 0.576699 6.220010 14.215262 40 1 0 0.611379 10.235038 12.697900 41 1 0 1.257382 9.376962 10.471298 42 1 0 4.710498 8.546198 5.035050 43 1 0 5.017473 6.852212 5.486240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097547 0.000000 3 F 5.627315 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802504 4.447514 4.551040 0.965040 0.000000 6 N 6.820101 5.201083 5.442398 4.153633 4.669561 7 N 6.482608 5.219692 3.477654 4.011247 4.631930 8 N 5.300237 5.311404 3.620186 2.864829 3.618094 9 N 2.598499 7.661122 4.711920 4.189777 4.256064 10 N 9.320469 14.636234 11.544795 11.680800 11.610008 11 C 7.234265 5.127255 4.677162 4.576485 5.108324 12 C 5.566057 5.288923 4.853439 3.001310 3.659335 13 C 4.244610 5.769449 2.964056 2.344071 3.191134 14 C 3.316644 4.896562 2.826851 1.407840 1.951935 15 C 4.525938 3.608988 2.354272 2.456200 2.518072 16 C 5.044406 2.343300 3.623751 2.777732 2.479680 17 C 6.334113 1.349196 4.078959 4.160386 3.810281 18 C 7.066168 2.369977 3.618087 5.045522 4.813178 19 C 6.731098 3.630053 2.369978 4.889199 4.850761 20 C 5.542341 4.055062 1.377705 3.755267 3.872343 21 C 2.802119 5.818185 2.842038 2.389656 2.695613 22 C 1.766696 6.674962 4.149599 2.851902 2.985376 23 C 1.676672 8.421567 6.558084 4.406595 4.362180 24 C 2.557422 8.563407 6.027479 4.878976 4.871113 25 C 3.983282 9.791733 7.034749 6.335241 6.302353 26 C 4.662695 10.858485 8.382769 7.271430 7.204828 27 C 6.038254 12.035523 9.398715 8.609341 8.534527 28 C 6.742911 12.248042 9.257795 9.101989 9.044016 29 C 6.300935 11.319598 8.061169 8.380898 8.351026 30 C 4.997655 10.063867 6.858329 7.001795 6.988535 31 C 8.164959 13.557415 10.503126 10.525013 10.459193 32 H 8.267718 5.377582 5.230336 5.589801 6.057714 33 H 5.022007 5.672089 5.466395 2.678217 3.331080 34 H 4.755607 2.554570 4.517278 2.435830 1.978157 35 H 8.062645 2.575053 4.533422 6.083172 5.788875 36 H 3.747757 6.103328 2.176103 3.367521 3.652130 37 H 2.407666 9.193581 7.622200 5.176936 5.088247 38 H 4.369171 10.884709 8.760428 7.109263 7.028636 39 H 6.719699 12.885056 10.419445 9.386714 9.295434 40 H 7.134816 11.680315 8.199578 9.014190 8.996268 41 H 4.954691 9.399904 5.924758 6.578885 6.597054 42 H 4.880716 6.212798 2.330436 3.293185 4.059507 43 H 3.899190 6.636991 3.885086 2.490560 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961774 6.874577 6.015462 0.000000 10 N 15.518761 14.279686 13.503660 7.582260 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781474 14.308888 13 C 3.585227 2.425917 1.439071 4.668412 12.091648 14 C 4.258275 3.350296 2.454870 3.766078 11.340365 15 C 4.259971 3.190856 2.854705 4.638493 12.036737 16 C 4.138706 3.715837 3.435680 5.582422 12.903687 17 C 4.758301 4.280018 4.388512 6.623826 13.701867 18 C 5.457830 4.463514 4.867102 6.864457 13.683714 19 C 5.530365 4.019481 4.467484 6.156772 12.909546 20 C 4.938457 3.329318 3.468719 5.041663 12.103384 21 C 5.697680 4.545095 3.747187 2.370522 9.902163 22 C 6.694362 5.791321 4.835843 1.340661 8.877948 23 C 8.450490 7.932160 6.804234 2.298064 7.752218 24 C 8.842347 7.968570 6.989953 1.332645 6.837375 25 C 10.262445 9.269794 8.351275 2.430962 5.370098 26 C 11.269241 10.438375 9.436145 3.704619 4.818498 27 C 12.583733 11.653976 10.700488 4.843757 3.498982 28 C 12.974713 11.826411 10.995219 5.043822 2.586985 29 C 12.117562 10.814565 10.085950 4.204693 3.500366 30 C 10.749771 9.497684 8.737527 2.823692 4.818168 31 C 14.377156 13.174347 12.375909 6.440304 1.158976 32 H 2.146073 2.093179 3.116517 8.865739 16.320039 33 H 2.146638 3.226606 2.126069 6.599999 14.041994 34 H 3.986620 4.119349 3.586010 5.788197 13.128233 35 H 6.246953 5.343551 5.862461 7.799061 14.376459 36 H 6.182182 4.674792 4.144178 2.545855 9.701792 37 H 9.183068 8.835874 7.652652 3.329590 7.685620 38 H 11.127271 10.504587 9.411485 4.059605 5.615660 39 H 13.387697 12.560105 11.556574 5.802917 3.480617 40 H 12.604442 11.153037 10.533917 4.841948 3.481945 41 H 10.143174 8.746769 8.094923 2.463340 5.634117 42 H 4.202122 2.490421 2.046795 4.746054 11.935389 43 H 4.000006 3.233961 2.078026 4.609269 11.868570 11 12 13 14 15 11 C 0.000000 12 C 2.086316 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249275 3.197754 1.546399 0.000000 15 C 3.984044 3.592354 2.540081 1.555157 0.000000 16 C 4.081722 3.709264 3.552288 2.553961 1.394116 17 C 4.485628 4.663094 4.678778 3.815436 2.384124 18 C 4.847797 5.426175 5.058393 4.340417 2.785649 19 C 4.741968 5.335279 4.410792 3.855618 2.433616 20 C 4.282414 4.464680 3.141439 2.575060 1.390604 21 C 5.592755 4.603355 2.497443 1.472522 2.425416 22 C 6.770790 5.501940 3.562970 2.556026 3.608961 23 C 8.786022 7.184754 5.606678 4.706807 5.825926 24 C 8.968066 7.606341 5.666947 4.772798 5.748171 25 C 10.324672 9.031852 6.987479 6.140735 7.022875 26 C 11.442095 10.006136 8.098175 7.267252 8.223390 27 C 12.700826 11.326673 9.333777 8.525222 9.418224 28 C 12.948108 11.755968 9.596198 8.809801 9.573115 29 C 11.978225 10.945866 8.685506 7.912894 8.569990 30 C 10.639239 9.576088 7.346313 6.542736 7.242261 31 C 14.317996 13.163547 10.968469 10.203217 10.926068 32 H 1.077335 3.125969 4.441443 5.199537 4.728756 33 H 3.142880 1.075933 2.840743 3.308824 3.995762 34 H 4.282108 3.495290 3.790394 2.785244 2.174722 35 H 5.598796 6.358746 6.126812 5.422442 3.867315 36 H 5.844245 5.198172 2.903765 2.187073 2.666865 37 H 9.624072 7.911686 6.513329 5.650287 6.786141 38 H 11.426907 9.846761 8.134408 7.308618 8.355199 39 H 13.573577 12.114438 10.208682 9.407720 10.344257 40 H 12.357057 11.479115 9.141009 8.408388 8.944437 41 H 9.923931 9.025085 6.717543 5.936740 6.512917 42 H 3.739529 3.331358 1.083224 2.176254 2.843718 43 H 4.119797 2.786502 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550701 4.677723 4.974498 4.273514 2.991214 22 C 4.497207 5.667523 6.084628 5.491583 4.283300 23 C 6.433441 7.632057 8.226971 7.791533 6.642428 24 C 6.547989 7.637591 8.002281 7.396739 6.291632 25 C 7.853327 8.855825 9.102850 8.433908 7.407380 26 C 8.964062 10.004493 10.345958 9.747401 8.710713 27 C 10.189024 11.167646 11.419632 10.775156 9.795614 28 C 10.430970 11.308458 11.391152 10.650534 9.754426 29 C 9.500120 10.312215 10.280143 9.467314 8.615188 30 C 8.177340 9.045244 9.079720 8.286939 7.365946 31 C 11.789931 12.620287 12.642739 11.881116 11.038008 32 H 4.729230 4.848759 5.041811 5.011853 4.815538 33 H 4.036452 5.143751 6.065117 6.030922 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948715 4.855135 4.842915 3.902198 2.688039 37 H 7.290107 8.496602 9.169818 8.804043 7.668147 38 H 8.999340 10.108052 10.586693 10.078841 8.998270 39 H 11.063550 12.066939 12.379516 11.778159 10.786643 40 H 9.919660 10.634335 10.463417 9.584561 8.825386 41 H 7.519219 8.317562 8.238578 7.371692 6.491843 42 H 4.060300 5.003694 5.087464 4.185640 2.943759 43 H 4.395974 5.619329 6.096597 5.470390 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404084 0.000000 25 C 4.792430 3.598290 2.551851 1.467539 0.000000 26 C 6.004182 4.716137 3.012333 2.499826 1.397100 27 C 7.200495 5.971301 4.393825 3.765318 2.413226 28 C 7.394432 6.315386 5.204328 4.250430 2.783114 29 C 6.455590 5.537947 4.960783 3.745437 2.413816 30 C 5.092609 4.157581 3.789334 2.470634 1.398124 31 C 8.773062 7.727935 6.606960 5.678414 4.211122 32 H 6.503654 7.732523 9.807536 9.938760 11.272442 33 H 4.631633 5.287281 6.662888 7.261681 8.710595 34 H 3.879963 4.602657 6.243936 6.587552 7.955466 35 H 6.012227 7.084223 9.178116 8.922900 9.965446 36 H 1.080704 2.083065 4.441432 3.854082 4.912416 37 H 4.818310 3.473108 1.077488 2.232654 2.933938 38 H 6.183200 4.826875 2.704195 2.736411 2.159554 39 H 8.131418 6.855860 5.044655 4.638417 3.393148 40 H 6.937089 6.179305 5.903196 4.610612 3.394477 41 H 4.466050 3.771739 4.062185 2.659465 2.142663 42 H 2.683857 3.863079 6.046913 5.865854 7.061316 43 H 2.811377 3.521799 5.224721 5.426349 6.748062 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785012 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423541 13.663369 13.857823 12.841808 11.519262 33 H 9.571749 10.922379 11.468967 10.768540 9.397753 34 H 8.950836 10.230284 10.611989 9.794538 8.452743 35 H 11.205010 12.235126 12.155548 11.027884 9.879932 36 H 6.234442 7.305035 7.293898 6.206732 4.909731 37 H 2.874396 4.204699 5.250119 5.291922 4.306349 38 H 1.080104 2.124024 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139423 1.079656 42 H 8.256121 9.406249 9.520423 8.510173 7.224777 43 H 7.745644 8.999782 9.366551 8.566501 7.241150 31 32 33 34 35 31 C 0.000000 32 H 15.211904 0.000000 33 H 12.888578 4.154640 0.000000 34 H 11.997298 5.009409 3.572258 0.000000 35 H 13.365369 5.625235 7.019791 4.248423 0.000000 36 H 8.610298 6.655275 5.400995 4.512644 5.829790 37 H 6.580148 10.663073 7.284532 6.992187 10.106243 38 H 4.566831 12.441880 9.307502 8.857417 11.472503 39 H 2.665477 14.556792 11.644489 11.036643 13.196233 40 H 2.667042 13.167229 11.389157 10.313664 11.154583 41 H 4.582822 10.756400 8.957251 7.908364 9.025059 42 H 10.843719 4.579112 3.826537 4.525510 6.120842 43 H 10.742686 5.144391 2.779158 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585174 2.201495 0.000000 39 H 8.301860 4.644658 2.446030 0.000000 40 H 6.531418 6.313600 4.946141 4.292323 0.000000 41 H 4.104424 4.788722 4.288762 4.944385 2.472119 42 H 2.671296 7.015218 8.421358 10.333235 8.852922 43 H 3.371087 6.043246 7.693420 9.814070 9.103033 41 42 43 41 H 0.000000 42 H 6.493610 0.000000 43 H 6.735238 1.779717 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): 0.3356619 0.0584123 0.0556087 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 2821.9893090148 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 = 2821.9541188899 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= 0.000049 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 202. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1653 202. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 202. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 1689 218. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.49D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001221 -0.000000240 -0.000000583 2 9 -0.000001733 0.000002891 0.000000619 3 9 0.000001009 -0.000000038 0.000000371 4 8 -0.000001600 0.000000044 -0.000000587 5 1 -0.000001766 0.000000715 -0.000000356 6 7 -0.000002418 -0.000000414 -0.000001146 7 7 -0.000000845 -0.000000655 -0.000000617 8 7 -0.000001229 -0.000000830 -0.000000855 9 7 0.000000631 -0.000000283 0.000000083 10 7 0.000003645 -0.000000759 0.000001055 11 6 -0.000001602 -0.000000396 -0.000000831 12 6 -0.000002198 -0.000000634 -0.000001062 13 6 -0.000000662 -0.000000966 -0.000000635 14 6 -0.000000714 -0.000000061 -0.000000254 15 6 -0.000000482 0.000000772 0.000000145 16 6 -0.000001244 0.000001499 0.000000158 17 6 -0.000001043 0.000002219 0.000000585 18 6 -0.000000130 0.000002190 0.000000954 19 6 0.000000581 0.000001388 0.000000901 20 6 0.000000380 0.000000828 0.000000458 21 6 0.000000043 -0.000000208 -0.000000122 22 6 -0.000000081 -0.000000206 -0.000000126 23 6 -0.000000632 -0.000000370 -0.000000417 24 6 0.000000300 -0.000000396 0.000000012 25 6 0.000001055 -0.000000453 0.000000191 26 6 0.000000778 -0.000000606 0.000000007 27 6 0.000001452 -0.000000658 0.000000258 28 6 0.000002399 -0.000000637 0.000000609 29 6 0.000002639 -0.000000476 0.000000815 30 6 0.000001992 -0.000000430 0.000000572 31 6 0.000003048 -0.000000689 0.000000890 32 1 -0.000001533 -0.000000279 -0.000000726 33 1 -0.000002644 -0.000000717 -0.000001326 34 1 -0.000001935 0.000001508 -0.000000057 35 1 -0.000000038 0.000002819 0.000001244 36 1 0.000000762 -0.000000186 0.000000208 37 1 -0.000001022 -0.000000439 -0.000000573 38 1 0.000000061 -0.000000665 -0.000000286 39 1 0.000001236 -0.000000790 0.000000126 40 1 0.000003384 -0.000000437 0.000001107 41 1 0.000002179 -0.000000295 0.000000700 42 1 0.000000079 -0.000001171 -0.000000502 43 1 -0.000000880 -0.000001487 -0.000001010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003645 RMS 0.000001160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000062 RMS 0.000000017 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 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 85 DE= 2.05D-11 DEPred=-5.06D-12 R=-4.04D+00 Trust test=-4.04D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 ITU= 0 -1 -1 1 0 Eigenvalues --- 0.00088 0.00348 0.00511 0.00611 0.00972 Eigenvalues --- 0.01171 0.01348 0.01512 0.01620 0.01839 Eigenvalues --- 0.01872 0.01878 0.01964 0.02081 0.02118 Eigenvalues --- 0.02121 0.02141 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02233 0.02253 0.02257 0.02274 Eigenvalues --- 0.02321 0.02375 0.02478 0.02499 0.02509 Eigenvalues --- 0.02719 0.02882 0.03789 0.04689 0.05418 Eigenvalues --- 0.05556 0.06430 0.06511 0.07169 0.07387 Eigenvalues --- 0.07961 0.08360 0.09121 0.11949 0.12701 Eigenvalues --- 0.14229 0.15748 0.15883 0.15944 0.15978 Eigenvalues --- 0.16004 0.16008 0.16016 0.16066 0.16094 Eigenvalues --- 0.16150 0.16720 0.19920 0.21486 0.22075 Eigenvalues --- 0.22710 0.23011 0.23066 0.23707 0.23813 Eigenvalues --- 0.23923 0.24320 0.24783 0.24911 0.25007 Eigenvalues --- 0.25173 0.25724 0.25869 0.26021 0.27096 Eigenvalues --- 0.28560 0.29686 0.33053 0.34064 0.34733 Eigenvalues --- 0.34924 0.35396 0.35534 0.35780 0.35856 Eigenvalues --- 0.35878 0.35930 0.35954 0.36136 0.36318 Eigenvalues --- 0.36444 0.36485 0.36824 0.38256 0.40916 Eigenvalues --- 0.41273 0.41333 0.41989 0.42369 0.42969 Eigenvalues --- 0.44027 0.45342 0.45704 0.46244 0.46380 Eigenvalues --- 0.46904 0.47150 0.47525 0.47714 0.50175 Eigenvalues --- 0.50357 0.52093 0.52230 0.52589 0.53505 Eigenvalues --- 0.53975 0.54865 0.55975 0.57416 0.57939 Eigenvalues --- 0.60824 0.67124 1.28878 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-5.04084714D-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= 8.82202307D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003348 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 3.33857 -0.00000 0.00000 0.00000 0.00000 3.33857 R2 3.16845 -0.00000 0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 -0.00000 0.00000 0.00000 0.00000 2.54961 R4 2.60348 -0.00000 0.00000 0.00000 0.00000 2.60348 R5 1.82366 -0.00000 0.00000 0.00000 0.00000 1.82366 R6 2.66043 0.00000 0.00000 0.00000 0.00000 2.66043 R7 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R8 2.49036 0.00000 0.00000 0.00000 0.00000 2.49036 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48893 -0.00000 0.00000 0.00000 0.00000 2.48893 R11 2.53972 -0.00000 0.00000 -0.00000 -0.00000 2.53972 R12 2.71945 0.00000 0.00000 0.00000 0.00000 2.71945 R13 2.53348 0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.51833 0.00000 0.00000 -0.00000 -0.00000 2.51833 R15 2.19015 -0.00000 0.00000 -0.00000 -0.00000 2.19015 R16 2.03587 0.00000 0.00000 0.00000 0.00000 2.03587 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92227 -0.00000 0.00000 0.00000 0.00000 2.92227 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05588 0.00000 0.00000 0.00000 0.00000 2.05588 R21 2.93882 0.00000 0.00000 -0.00000 -0.00000 2.93882 R22 2.78266 -0.00000 0.00000 -0.00000 -0.00000 2.78266 R23 2.63450 0.00000 0.00000 -0.00000 -0.00000 2.63450 R24 2.62786 -0.00000 0.00000 -0.00000 -0.00000 2.62786 R25 2.61310 0.00000 0.00000 0.00000 0.00000 2.61310 R26 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R27 2.63003 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R28 2.61775 -0.00000 0.00000 -0.00000 -0.00000 2.61775 R29 2.05252 0.00000 0.00000 0.00000 0.00000 2.05252 R30 2.58171 -0.00000 0.00000 -0.00000 -0.00000 2.58171 R31 2.60113 0.00000 0.00000 -0.00000 -0.00000 2.60113 R32 2.04223 0.00000 0.00000 0.00000 0.00000 2.04223 R33 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R34 2.03616 0.00000 0.00000 0.00000 0.00000 2.03616 R35 2.77325 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1.85764 A27 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A28 2.12566 -0.00000 0.00000 -0.00000 -0.00000 2.12566 A29 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 A30 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 A31 2.13967 -0.00000 0.00000 -0.00000 -0.00000 2.13967 A32 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A33 2.06157 0.00000 0.00000 0.00000 0.00000 2.06157 A34 2.08879 -0.00000 0.00000 0.00000 0.00000 2.08879 A35 2.13195 -0.00000 0.00000 -0.00000 -0.00000 2.13195 A36 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A37 2.05453 0.00000 0.00000 0.00000 0.00000 2.05453 A38 2.14004 0.00000 0.00000 0.00000 0.00000 2.14004 A39 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 A40 2.03362 -0.00000 0.00000 0.00000 0.00000 2.03362 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.16342 -0.00000 0.00000 -0.00000 -0.00000 2.16342 A43 2.22609 -0.00000 0.00000 -0.00000 -0.00000 2.22609 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01429 0.00000 0.00000 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2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A65 2.09150 -0.00000 0.00000 -0.00000 -0.00000 2.09150 A66 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A67 2.08761 -0.00000 0.00000 -0.00000 -0.00000 2.08761 A68 2.09416 -0.00000 0.00000 0.00000 0.00000 2.09416 A69 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A70 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A71 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A72 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A73 3.14200 0.00000 0.00000 0.00000 0.00000 3.14200 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00594 -0.00000 0.00000 -0.00000 -0.00000 -0.00594 D2 3.08046 -0.00000 0.00000 -0.00000 -0.00000 3.08046 D3 0.00231 0.00000 0.00000 -0.00000 -0.00000 0.00231 D4 3.13792 0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.84931 -0.00000 0.00000 -0.00000 -0.00000 -2.84931 D6 -0.76889 -0.00000 0.00000 -0.00000 -0.00000 -0.76889 D7 1.31659 0.00000 0.00000 0.00000 0.00000 1.31659 D8 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D9 3.13666 -0.00000 0.00000 -0.00000 -0.00000 3.13666 D10 -0.01124 -0.00000 0.00000 -0.00000 -0.00000 -0.01124 D11 3.13337 -0.00000 0.00000 -0.00000 -0.00000 3.13337 D12 -0.01275 -0.00000 0.00000 -0.00000 -0.00000 -0.01275 D13 -3.04142 -0.00000 0.00000 -0.00000 -0.00000 -3.04142 D14 0.00595 0.00000 0.00000 -0.00000 -0.00000 0.00595 D15 -3.12773 0.00000 0.00000 0.00000 0.00000 -3.12773 D16 0.01588 0.00000 0.00000 0.00000 0.00000 0.01589 D17 -3.12856 0.00000 0.00000 0.00000 0.00000 -3.12856 D18 3.03232 0.00000 0.00000 0.00000 0.00000 3.03233 D19 -0.11212 0.00000 0.00000 0.00000 0.00000 -0.11212 D20 1.76021 0.00000 0.00000 0.00000 0.00000 1.76021 D21 -0.34729 0.00000 0.00000 0.00000 0.00000 -0.34728 D22 -2.43999 0.00000 0.00000 0.00000 0.00000 -2.43999 D23 -1.24429 0.00000 0.00000 0.00000 0.00000 -1.24429 D24 2.93140 0.00000 0.00000 0.00000 0.00000 2.93140 D25 0.83869 0.00000 0.00000 0.00000 0.00000 0.83870 D26 0.00804 0.00000 0.00000 0.00000 0.00000 0.00804 D27 -3.08098 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0.10710 0.00000 0.00000 0.00000 0.00000 0.10711 D46 -3.02571 -0.00000 0.00000 0.00000 0.00000 -3.02570 D47 -1.94156 0.00000 0.00000 0.00001 0.00001 -1.94156 D48 1.20882 0.00000 0.00000 0.00000 0.00000 1.20882 D49 2.24751 0.00000 0.00000 0.00001 0.00001 2.24751 D50 -0.88530 0.00000 0.00000 0.00000 0.00000 -0.88530 D51 -3.08673 0.00000 0.00000 0.00000 0.00000 -3.08673 D52 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D53 -0.02846 -0.00000 0.00000 -0.00000 -0.00000 -0.02846 D54 3.05321 0.00000 0.00000 0.00000 0.00000 3.05321 D55 0.03888 -0.00000 0.00000 -0.00000 -0.00000 0.03888 D56 3.13427 0.00000 0.00000 -0.00000 -0.00000 3.13427 D57 -3.01772 -0.00000 0.00000 -0.00000 -0.00000 -3.01772 D58 0.07767 0.00000 0.00000 -0.00000 -0.00000 0.07767 D59 3.13592 -0.00000 0.00000 -0.00000 -0.00000 3.13592 D60 -0.05089 -0.00000 0.00000 0.00000 0.00000 -0.05089 D61 0.05206 -0.00000 0.00000 -0.00000 -0.00000 0.05206 D62 -3.13475 -0.00000 0.00000 0.00000 0.00000 -3.13475 D63 -3.10158 0.00000 0.00000 0.00000 0.00000 -3.10158 D64 0.08206 0.00000 0.00000 -0.00000 -0.00000 0.08206 D65 0.08592 0.00000 0.00000 -0.00000 -0.00000 0.08592 D66 -3.01363 0.00000 0.00000 -0.00000 -0.00000 -3.01363 D67 -0.03782 -0.00000 0.00000 0.00000 0.00000 -0.03782 D68 3.05958 0.00000 0.00000 0.00000 0.00000 3.05958 D69 3.05048 0.00000 0.00000 0.00000 0.00000 3.05048 D70 -0.04363 -0.00000 0.00000 0.00000 0.00000 -0.04363 D71 0.08518 0.00000 0.00000 -0.00000 -0.00000 0.08517 D72 -3.11610 -0.00000 0.00000 -0.00000 -0.00000 -3.11610 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01683 0.00000 0.00000 -0.00000 -0.00000 0.01683 D75 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00174 D76 3.13365 0.00000 0.00000 -0.00000 -0.00000 3.13365 D77 -3.13333 -0.00000 0.00000 0.00001 0.00001 -3.13332 D78 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D79 -3.08875 0.00000 0.00000 0.00005 0.00005 -3.08870 D80 0.05390 0.00000 0.00000 0.00005 0.00005 0.05395 D81 0.06308 0.00000 0.00000 0.00005 0.00005 0.06313 D82 -3.07746 0.00000 0.00000 0.00005 0.00005 -3.07741 D83 -3.13849 -0.00000 0.00000 -0.00000 -0.00000 -3.13849 D84 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D85 0.00205 -0.00000 0.00000 0.00000 0.00000 0.00205 D86 -3.13503 0.00000 0.00000 0.00000 0.00000 -3.13503 D87 3.13865 -0.00000 0.00000 0.00000 0.00000 3.13865 D88 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D89 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D90 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D91 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D94 -0.00379 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D97 3.13939 -0.00000 0.00000 -0.00000 -0.00000 3.13939 D98 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D106 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-5.552055D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232975 5.345030 7.761929 2 9 0 -0.190500 7.364971 1.404108 3 9 0 2.984926 10.101591 4.850510 4 8 0 2.750442 5.900376 5.089307 5 1 0 1.807503 5.708608 5.015873 6 7 0 4.881588 6.221699 1.538584 7 7 0 4.823730 8.230820 2.567281 8 7 0 4.701905 7.230218 3.467407 9 7 0 1.897484 7.717779 8.766771 10 7 0 -0.126111 9.166916 15.928876 11 6 0 4.932432 7.573711 1.431016 12 6 0 4.726894 6.044472 2.835259 13 6 0 4.432863 7.515260 4.852072 14 6 0 2.936205 7.293471 5.171723 15 6 0 2.054724 8.057735 4.143421 16 6 0 1.276309 7.346441 3.231451 17 6 0 0.556287 8.057456 2.289039 18 6 0 0.540339 9.448898 2.264288 19 6 0 1.343772 10.158571 3.141661 20 6 0 2.091777 9.443504 4.033640 21 6 0 2.580961 7.822247 6.499323 22 6 0 2.227443 7.106036 7.620354 23 6 0 1.797219 5.503446 9.373218 24 6 0 1.660095 6.849270 9.749258 25 6 0 1.279788 7.324117 11.084757 26 6 0 1.086490 6.437883 12.147355 27 6 0 0.724823 6.907749 13.396101 28 6 0 0.552452 8.280024 13.595323 29 6 0 0.745387 9.175289 12.538745 30 6 0 1.106486 8.695441 11.294961 31 6 0 0.178053 8.769360 14.883572 32 1 0 5.059821 8.087023 0.492435 33 1 0 4.632975 5.108143 3.356891 34 1 0 1.257844 6.267795 3.199751 35 1 0 -0.142531 9.934039 1.572881 36 1 0 2.587617 8.896363 6.618275 37 1 0 1.651072 4.629206 9.985855 38 1 0 1.220131 5.374662 12.011978 39 1 0 0.576809 6.220015 14.215290 40 1 0 0.611284 10.235028 12.697881 41 1 0 1.257280 9.376954 10.471276 42 1 0 4.710497 8.546186 5.035056 43 1 0 5.017459 6.852199 5.486249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097555 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214524 0.000000 5 H 2.802506 4.447516 4.551040 0.965040 0.000000 6 N 6.820097 5.201080 5.442402 4.153632 4.669561 7 N 6.482605 5.219691 3.477660 4.011248 4.631931 8 N 5.300233 5.311402 3.620189 2.864829 3.618094 9 N 2.598499 7.661133 4.711920 4.189777 4.256066 10 N 9.320467 14.636257 11.544798 11.680800 11.610012 11 C 7.234263 5.127254 4.677168 4.576486 5.108326 12 C 5.566051 5.288920 4.853442 3.001309 3.659334 13 C 4.244606 5.769447 2.964057 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407841 1.951935 15 C 4.525941 3.608988 2.354272 2.456200 2.518072 16 C 5.044412 2.343300 3.623751 2.777732 2.479682 17 C 6.334119 1.349196 4.078959 4.160386 3.810282 18 C 7.066174 2.369977 3.618088 5.045523 4.813179 19 C 6.731102 3.630053 2.369978 4.889199 4.850761 20 C 5.542343 4.055062 1.377705 3.755267 3.872343 21 C 2.802119 5.818188 2.842038 2.389656 2.695613 22 C 1.766697 6.674969 4.149598 2.851902 2.985377 23 C 1.676672 8.421580 6.558084 4.406595 4.362184 24 C 2.557422 8.563421 6.027479 4.878976 4.871116 25 C 3.983281 9.791750 7.034749 6.335241 6.302356 26 C 4.662694 10.858524 8.382766 7.271430 7.204841 27 C 6.038253 12.035562 9.398713 8.609341 8.534539 28 C 6.742910 12.248063 9.257797 9.101989 9.044020 29 C 6.300935 11.319598 8.061175 8.380897 8.351022 30 C 4.997654 10.063862 6.858334 7.001795 6.988530 31 C 8.164958 13.557437 10.503129 10.525013 10.459197 32 H 8.267716 5.377581 5.230342 5.589802 6.057716 33 H 5.022000 5.672085 5.466396 2.678214 3.331077 34 H 4.755612 2.554570 4.517278 2.435830 1.978159 35 H 8.062652 2.575053 4.533422 6.083172 5.788877 36 H 3.747757 6.103330 2.176102 3.367520 3.652130 37 H 2.407667 9.193595 7.622200 5.176937 5.088251 38 H 4.369170 10.884765 8.760421 7.109262 7.028656 39 H 6.719698 12.885110 10.419441 9.386715 9.295451 40 H 7.134815 11.680300 8.199587 9.014189 8.996258 41 H 4.954690 9.399877 5.924768 6.578884 6.597039 42 H 4.880713 6.212795 2.330436 3.293185 4.059507 43 H 3.899184 6.636991 3.885086 2.490561 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961772 6.874577 6.015459 0.000000 10 N 15.518758 14.279686 13.503656 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781471 14.308882 13 C 3.585227 2.425917 1.439071 4.668408 12.091642 14 C 4.258276 3.350298 2.454870 3.766078 11.340366 15 C 4.259972 3.190857 2.854705 4.638497 12.036746 16 C 4.138705 3.715837 3.435678 5.582429 12.903701 17 C 4.758300 4.280018 4.388510 6.623836 13.701887 18 C 5.457830 4.463515 4.867101 6.864467 13.683736 19 C 5.530367 4.019483 4.467484 6.156779 12.909562 20 C 4.938459 3.329321 3.468720 5.041667 12.103395 21 C 5.697680 4.545096 3.747187 2.370522 9.902164 22 C 6.694361 5.791321 4.835840 1.340661 8.877948 23 C 8.450485 7.932157 6.804229 2.298064 7.752217 24 C 8.842343 7.968568 6.989948 1.332645 6.837374 25 C 10.262441 9.269792 8.351270 2.430962 5.370098 26 C 11.269229 10.438362 9.436128 3.704618 4.818498 27 C 12.583722 11.653965 10.700473 4.843756 3.498982 28 C 12.974709 11.826410 10.995214 5.043823 2.586985 29 C 12.117566 10.814574 10.085956 4.204695 3.500366 30 C 10.749776 9.497694 8.737535 2.823694 4.818168 31 C 14.377153 13.174346 12.375905 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865740 16.320041 33 H 2.146638 3.226606 2.126069 6.599993 14.041985 34 H 3.986618 4.119348 3.586008 5.788204 13.128246 35 H 6.246953 5.343551 5.862460 7.799072 14.376486 36 H 6.182183 4.674795 4.144179 2.545855 9.701794 37 H 9.183063 8.835872 7.652647 3.329589 7.685615 38 H 11.127251 10.504564 9.411457 4.059602 5.615661 39 H 13.387680 12.560087 11.556552 5.802916 3.480617 40 H 12.604452 11.153054 10.533931 4.841950 3.481944 41 H 10.143186 8.746790 8.094942 2.463343 5.634118 42 H 4.202122 2.490420 2.046795 4.746050 11.935384 43 H 4.000006 3.233960 2.078026 4.609262 11.868559 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249276 3.197754 1.546400 0.000000 15 C 3.984046 3.592354 2.540080 1.555157 0.000000 16 C 4.081722 3.709262 3.552286 2.553961 1.394116 17 C 4.485628 4.663092 4.678777 3.815436 2.384124 18 C 4.847799 5.426174 5.058392 4.340417 2.785649 19 C 4.741971 5.335279 4.410791 3.855618 2.433616 20 C 4.282418 4.464681 3.141439 2.575060 1.390604 21 C 5.592756 4.603354 2.497442 1.472522 2.425418 22 C 6.770790 5.501937 3.562967 2.556026 3.608965 23 C 8.786019 7.184748 5.606672 4.706807 5.825931 24 C 8.968064 7.606335 5.666941 4.772798 5.748176 25 C 10.324671 9.031846 6.987473 6.140734 7.022881 26 C 11.442085 10.006120 8.098155 7.267249 8.223403 27 C 12.700816 11.326658 9.333759 8.525220 9.418237 28 C 12.948107 11.755962 9.596192 8.809801 9.573123 29 C 11.978233 10.945869 8.685513 7.912897 8.569992 30 C 10.639247 9.576093 7.346322 6.542739 7.242262 31 C 14.317995 13.163541 10.968463 10.203218 10.926077 32 H 1.077335 3.125969 4.441443 5.199539 4.728759 33 H 3.142880 1.075933 2.840743 3.308823 3.995760 34 H 4.282106 3.495287 3.790392 2.785243 2.174722 35 H 5.598797 6.358744 6.126811 5.422442 3.867315 36 H 5.844247 5.198172 2.903766 2.187073 2.666866 37 H 9.624069 7.911680 6.513325 5.650287 6.786146 38 H 11.426888 9.846735 8.134376 7.308613 8.355215 39 H 13.573563 12.114418 10.208656 9.407718 10.344273 40 H 12.357070 11.479125 9.141025 8.408392 8.944435 41 H 9.923948 9.025099 6.717566 5.936745 6.512910 42 H 3.739528 3.331359 1.083224 2.176254 2.843717 43 H 4.119797 2.786503 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550703 4.677726 4.974500 4.273516 2.991215 22 C 4.497212 5.667529 6.084634 5.491588 4.283303 23 C 6.433449 7.632068 8.226981 7.791540 6.642432 24 C 6.547998 7.637602 8.002293 7.396747 6.291637 25 C 7.853338 8.855839 9.102865 8.433919 7.407387 26 C 8.964087 10.004525 10.345990 9.747422 8.710725 27 C 10.189047 11.167679 11.419664 10.775179 9.795626 28 C 10.430982 11.308475 11.391171 10.650549 9.754435 29 C 9.500121 10.312215 10.280145 9.467318 8.615192 30 C 8.177337 9.045241 9.079718 8.286939 7.365948 31 C 11.789945 12.620306 12.642759 11.881132 11.038018 32 H 4.729231 4.848761 5.041814 5.011858 4.815543 33 H 4.036449 5.143748 6.065114 6.030920 5.070605 34 H 1.079269 2.127079 3.392539 3.892157 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948716 4.855136 4.842917 3.902200 2.688040 37 H 7.290116 8.496613 9.169829 8.804050 7.668152 38 H 8.999373 10.108096 10.586736 10.078869 8.998284 39 H 11.063582 12.066982 12.379558 11.778188 10.786658 40 H 9.919652 10.634324 10.463408 9.584557 8.825387 41 H 7.519203 8.317540 8.238558 7.371680 6.491839 42 H 4.060298 5.003691 5.087461 4.185638 2.943757 43 H 4.395974 5.619328 6.096596 5.470389 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792431 3.598290 2.551850 1.467538 0.000000 26 C 6.004180 4.716136 3.012332 2.499826 1.397100 27 C 7.200493 5.971300 4.393824 3.765317 2.413226 28 C 7.394433 6.315386 5.204326 4.250429 2.783114 29 C 6.455593 5.537948 4.960781 3.745437 2.413816 30 C 5.092612 4.157582 3.789333 2.470633 1.398124 31 C 8.773063 7.727935 6.606959 5.678413 4.211122 32 H 6.503656 7.732524 9.807534 9.938759 11.272442 33 H 4.631630 5.287276 6.662880 7.261673 8.710586 34 H 3.879965 4.602662 6.243945 6.587561 7.955477 35 H 6.012230 7.084230 9.178128 8.922915 9.965464 36 H 1.080704 2.083065 4.441432 3.854081 4.912416 37 H 4.818310 3.473109 1.077488 2.232654 2.933936 38 H 6.183195 4.826872 2.704195 2.736410 2.159553 39 H 8.131415 6.855859 5.044654 4.638416 3.393148 40 H 6.937094 6.179307 5.903193 4.610612 3.394477 41 H 4.466056 3.771742 4.062183 2.659465 2.142663 42 H 2.683857 3.863076 6.046908 5.865849 7.061310 43 H 2.811375 3.521794 5.224711 5.426339 6.748050 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423533 13.663362 13.857824 12.841816 11.519271 33 H 9.571730 10.922361 11.468958 10.768541 9.397755 34 H 8.950861 10.230308 10.612001 9.794537 8.452739 35 H 11.205048 12.235165 12.155571 11.027887 9.879930 36 H 6.234439 7.305033 7.293900 6.206737 4.909737 37 H 2.874394 4.204696 5.250114 5.291917 4.306344 38 H 1.080104 2.124025 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256099 9.406229 9.520418 8.510183 7.224790 43 H 7.745612 8.999754 9.366539 8.566508 7.241160 31 32 33 34 35 31 C 0.000000 32 H 15.211905 0.000000 33 H 12.888570 4.154640 0.000000 34 H 11.997310 5.009409 3.572254 0.000000 35 H 13.365394 5.625237 7.019788 4.248423 0.000000 36 H 8.610300 6.655279 5.400993 4.512645 5.829792 37 H 6.580144 10.663071 7.284524 6.992197 10.106256 38 H 4.566832 12.441864 9.307474 8.857452 11.472555 39 H 2.665477 14.556780 11.644465 11.036674 13.196284 40 H 2.667042 13.167244 11.389164 10.313654 11.154572 41 H 4.582822 10.756416 8.957262 7.908346 9.025035 42 H 10.843714 4.579111 3.826538 4.525508 6.120839 43 H 10.742674 5.144391 2.779159 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585167 2.201497 0.000000 39 H 8.301856 4.644656 2.446031 0.000000 40 H 6.531426 6.313595 4.946141 4.292323 0.000000 41 H 4.104434 4.788717 4.288762 4.944385 2.472119 42 H 2.671297 7.015214 8.421322 10.333206 8.852944 43 H 3.371086 6.043237 7.693371 9.814030 9.103052 41 42 43 41 H 0.000000 42 H 6.493641 0.000000 43 H 6.735267 1.779717 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): 0.3356623 0.0584122 0.0556086 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 2821.9890740265 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 = 2821.9538839031 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2275. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2312 1545. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 3.61D-15 for 1689 218. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.60D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001204 -0.000000260 -0.000000566 2 9 -0.000001743 0.000002885 0.000000623 3 9 0.000001050 -0.000000007 0.000000407 4 8 -0.000001625 0.000000080 -0.000000597 5 1 -0.000001770 0.000000690 -0.000000360 6 7 -0.000002456 -0.000000418 -0.000001142 7 7 -0.000000834 -0.000000636 -0.000000602 8 7 -0.000001250 -0.000000774 -0.000000839 9 7 0.000000617 -0.000000294 0.000000107 10 7 0.000003632 -0.000000761 0.000001045 11 6 -0.000001596 -0.000000451 -0.000000793 12 6 -0.000002151 -0.000000638 -0.000001127 13 6 -0.000000654 -0.000000953 -0.000000681 14 6 -0.000000686 -0.000000046 -0.000000317 15 6 -0.000000480 0.000000705 0.000000185 16 6 -0.000001206 0.000001489 0.000000210 17 6 -0.000001039 0.000002182 0.000000580 18 6 -0.000000157 0.000002183 0.000000919 19 6 0.000000554 0.000001558 0.000000852 20 6 0.000000355 0.000000710 0.000000491 21 6 0.000000028 -0.000000146 -0.000000065 22 6 -0.000000128 -0.000000234 -0.000000114 23 6 -0.000000611 -0.000000384 -0.000000440 24 6 0.000000368 -0.000000366 -0.000000042 25 6 0.000001025 -0.000000458 0.000000179 26 6 0.000000767 -0.000000607 0.000000033 27 6 0.000001424 -0.000000686 0.000000245 28 6 0.000002385 -0.000000622 0.000000642 29 6 0.000002674 -0.000000481 0.000000804 30 6 0.000001992 -0.000000405 0.000000577 31 6 0.000003078 -0.000000697 0.000000882 32 1 -0.000001541 -0.000000280 -0.000000713 33 1 -0.000002634 -0.000000717 -0.000001333 34 1 -0.000001932 0.000001505 -0.000000068 35 1 -0.000000033 0.000002817 0.000001255 36 1 0.000000757 -0.000000206 0.000000202 37 1 -0.000001023 -0.000000431 -0.000000600 38 1 0.000000031 -0.000000652 -0.000000269 39 1 0.000001226 -0.000000790 0.000000117 40 1 0.000003395 -0.000000429 0.000001110 41 1 0.000002198 -0.000000298 0.000000713 42 1 0.000000080 -0.000001184 -0.000000500 43 1 -0.000000886 -0.000001495 -0.000001008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003632 RMS 0.000001161 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 0.000000016 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 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 86 DE= -1.41D-11 DEPred=-5.55D-12 R= 2.54D+00 Trust test= 2.54D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 ITU= 1 0 -1 -1 1 0 Eigenvalues --- 0.00087 0.00333 0.00508 0.00613 0.00979 Eigenvalues --- 0.01171 0.01347 0.01516 0.01620 0.01840 Eigenvalues --- 0.01871 0.01883 0.01958 0.02084 0.02118 Eigenvalues --- 0.02121 0.02145 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02233 0.02254 0.02257 0.02275 Eigenvalues --- 0.02323 0.02373 0.02479 0.02501 0.02510 Eigenvalues --- 0.02720 0.02883 0.03794 0.04693 0.05421 Eigenvalues --- 0.05556 0.06425 0.06516 0.07170 0.07412 Eigenvalues --- 0.07963 0.08362 0.09126 0.11994 0.12715 Eigenvalues --- 0.14307 0.15749 0.15889 0.15945 0.15980 Eigenvalues --- 0.16004 0.16008 0.16016 0.16068 0.16097 Eigenvalues --- 0.16150 0.16726 0.19902 0.21514 0.22079 Eigenvalues --- 0.22712 0.23011 0.23075 0.23706 0.23814 Eigenvalues --- 0.23935 0.24331 0.24785 0.24916 0.25007 Eigenvalues --- 0.25176 0.25729 0.25870 0.26026 0.27098 Eigenvalues --- 0.28565 0.29694 0.33055 0.34110 0.34743 Eigenvalues --- 0.34923 0.35394 0.35535 0.35780 0.35857 Eigenvalues --- 0.35878 0.35931 0.35954 0.36137 0.36319 Eigenvalues --- 0.36446 0.36489 0.36824 0.38255 0.40927 Eigenvalues --- 0.41262 0.41348 0.42057 0.42418 0.42969 Eigenvalues --- 0.44039 0.45343 0.45724 0.46246 0.46368 Eigenvalues --- 0.46905 0.47150 0.47520 0.47718 0.50176 Eigenvalues --- 0.50371 0.52162 0.52248 0.52596 0.53507 Eigenvalues --- 0.53959 0.54881 0.55993 0.57433 0.57943 Eigenvalues --- 0.60827 0.67164 1.28878 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-6.34833830D-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= 8.65862281D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004343 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 3.33857 -0.00000 0.00000 -0.00000 -0.00000 3.33857 R2 3.16845 -0.00000 0.00000 0.00000 0.00000 3.16845 R3 2.54961 0.00000 0.00000 -0.00000 -0.00000 2.54961 R4 2.60348 0.00000 0.00000 -0.00000 -0.00000 2.60348 R5 1.82366 0.00000 0.00000 -0.00000 -0.00000 1.82366 R6 2.66043 0.00000 0.00000 -0.00000 -0.00000 2.66043 R7 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R8 2.49036 -0.00000 0.00000 -0.00000 -0.00000 2.49036 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48893 0.00000 0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 0.00000 0.00000 0.00000 0.00000 2.53972 R12 2.71945 0.00000 0.00000 -0.00000 -0.00000 2.71945 R13 2.53348 -0.00000 0.00000 -0.00000 -0.00000 2.53348 R14 2.51833 -0.00000 0.00000 0.00000 0.00000 2.51833 R15 2.19015 -0.00000 0.00000 0.00000 0.00000 2.19015 R16 2.03587 -0.00000 0.00000 -0.00000 -0.00000 2.03587 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92227 0.00000 0.00000 -0.00000 -0.00000 2.92227 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05588 0.00000 0.00000 -0.00000 -0.00000 2.05588 R21 2.93882 -0.00000 0.00000 0.00000 0.00000 2.93882 R22 2.78266 -0.00000 0.00000 0.00000 0.00000 2.78266 R23 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R24 2.62786 0.00000 0.00000 0.00000 0.00000 2.62786 R25 2.61310 0.00000 0.00000 -0.00000 -0.00000 2.61310 R26 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R27 2.63003 0.00000 0.00000 0.00000 0.00000 2.63003 R28 2.61775 0.00000 0.00000 0.00000 0.00000 2.61775 R29 2.05252 -0.00000 0.00000 -0.00000 -0.00000 2.05252 R30 2.58171 0.00000 0.00000 0.00000 0.00000 2.58171 R31 2.60113 -0.00000 0.00000 0.00000 0.00000 2.60113 R32 2.04223 -0.00000 0.00000 -0.00000 -0.00000 2.04223 R33 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R34 2.03616 -0.00000 0.00000 -0.00000 -0.00000 2.03616 R35 2.77325 0.00000 0.00000 0.00000 0.00000 2.77325 R36 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R37 2.64207 0.00000 0.00000 0.00000 0.00000 2.64207 R38 2.61230 0.00000 0.00000 -0.00000 -0.00000 2.61230 R39 2.04110 -0.00000 0.00000 -0.00000 -0.00000 2.04110 R40 2.64058 -0.00000 0.00000 -0.00000 -0.00000 2.64058 R41 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R42 2.64229 0.00000 0.00000 -0.00000 -0.00000 2.64229 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R45 2.04086 0.00000 0.00000 0.00000 0.00000 2.04086 R46 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 A1 1.55281 -0.00000 0.00000 0.00000 0.00000 1.55281 A2 1.90712 0.00000 0.00000 0.00000 0.00000 1.90712 A3 1.78887 -0.00000 0.00000 -0.00000 -0.00000 1.78887 A4 1.78510 -0.00000 0.00000 -0.00000 -0.00000 1.78510 A5 1.91589 0.00000 0.00000 -0.00000 -0.00000 1.91589 A6 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A7 2.25339 0.00000 0.00000 -0.00000 -0.00000 2.25339 A8 1.95723 -0.00000 0.00000 0.00000 0.00000 1.95723 A9 2.01034 0.00000 0.00000 0.00000 0.00000 2.01034 A10 2.15090 -0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 -0.00000 0.00000 -0.00000 -0.00000 2.12192 A12 1.92446 0.00000 0.00000 0.00000 0.00000 1.92446 A13 2.21970 -0.00000 0.00000 -0.00000 -0.00000 2.21970 A14 2.13902 -0.00000 0.00000 0.00000 0.00000 2.13902 A15 1.92989 0.00000 0.00000 -0.00000 -0.00000 1.92989 A16 1.87877 -0.00000 0.00000 0.00000 0.00000 1.87877 A17 1.91740 0.00000 0.00000 -0.00000 -0.00000 1.91740 A18 1.92798 -0.00000 0.00000 0.00000 0.00000 1.92798 A19 1.88826 0.00000 0.00000 -0.00000 -0.00000 1.88826 A20 1.92181 -0.00000 0.00000 0.00000 0.00000 1.92181 A21 1.83125 0.00000 0.00000 0.00000 0.00000 1.83126 A22 1.95281 -0.00000 0.00000 -0.00000 -0.00000 1.95281 A23 1.95658 0.00000 0.00000 0.00000 0.00000 1.95658 A24 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A25 1.94803 0.00000 0.00000 0.00000 0.00000 1.94803 A26 1.85764 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0.00000 0.00000 0.00000 2.09488 A64 2.09907 -0.00000 0.00000 -0.00000 -0.00000 2.09907 A65 2.09150 0.00000 0.00000 0.00000 0.00000 2.09150 A66 2.09262 -0.00000 0.00000 0.00000 0.00000 2.09262 A67 2.08761 0.00000 0.00000 0.00000 0.00000 2.08761 A68 2.09416 -0.00000 0.00000 -0.00000 -0.00000 2.09416 A69 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A70 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A71 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A73 3.14200 0.00000 0.00000 -0.00000 -0.00000 3.14200 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D1 -0.00594 0.00000 0.00000 0.00000 0.00000 -0.00594 D2 3.08046 0.00000 0.00000 0.00000 0.00000 3.08046 D3 0.00231 -0.00000 0.00000 0.00000 0.00000 0.00231 D4 3.13792 -0.00000 0.00000 0.00001 0.00001 3.13793 D5 -2.84931 -0.00000 0.00000 0.00000 0.00000 -2.84931 D6 -0.76889 0.00000 0.00000 0.00000 0.00000 -0.76888 D7 1.31659 -0.00000 0.00000 -0.00000 -0.00000 1.31659 D8 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0.00000 1.01622 D45 0.10711 -0.00000 0.00000 -0.00001 -0.00001 0.10710 D46 -3.02570 -0.00000 0.00000 -0.00000 -0.00000 -3.02571 D47 -1.94156 -0.00000 0.00000 -0.00001 -0.00001 -1.94156 D48 1.20882 -0.00000 0.00000 -0.00000 -0.00000 1.20882 D49 2.24751 -0.00000 0.00000 -0.00001 -0.00001 2.24751 D50 -0.88530 -0.00000 0.00000 -0.00000 -0.00000 -0.88530 D51 -3.08673 -0.00000 0.00000 -0.00000 -0.00000 -3.08673 D52 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D53 -0.02846 -0.00000 0.00000 0.00000 0.00000 -0.02846 D54 3.05321 0.00000 0.00000 -0.00000 -0.00000 3.05321 D55 0.03888 0.00000 0.00000 0.00000 0.00000 0.03888 D56 3.13427 0.00000 0.00000 0.00000 0.00000 3.13427 D57 -3.01772 -0.00000 0.00000 0.00000 0.00000 -3.01772 D58 0.07767 0.00000 0.00000 0.00000 0.00000 0.07767 D59 3.13592 0.00000 0.00000 0.00000 0.00000 3.13592 D60 -0.05089 -0.00000 0.00000 -0.00000 -0.00000 -0.05089 D61 0.05206 -0.00000 0.00000 0.00000 0.00000 0.05206 D62 -3.13475 -0.00000 0.00000 -0.00000 -0.00000 -3.13475 D63 -3.10158 0.00000 0.00000 -0.00000 -0.00000 -3.10158 D64 0.08206 0.00000 0.00000 0.00000 0.00000 0.08206 D65 0.08592 0.00000 0.00000 0.00000 0.00000 0.08592 D66 -3.01363 0.00000 0.00000 0.00000 0.00000 -3.01363 D67 -0.03782 -0.00000 0.00000 -0.00000 -0.00000 -0.03782 D68 3.05958 -0.00000 0.00000 -0.00000 -0.00000 3.05958 D69 3.05048 0.00000 0.00000 -0.00000 -0.00000 3.05048 D70 -0.04363 -0.00000 0.00000 -0.00000 -0.00000 -0.04363 D71 0.08517 -0.00000 0.00000 0.00000 0.00000 0.08518 D72 -3.11610 0.00000 0.00000 0.00001 0.00001 -3.11609 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01683 -0.00000 0.00000 0.00000 0.00000 0.01683 D75 0.00174 0.00000 0.00000 -0.00000 -0.00000 0.00174 D76 3.13365 -0.00000 0.00000 0.00000 0.00000 3.13365 D77 -3.13332 0.00000 0.00000 -0.00001 -0.00001 -3.13333 D78 -0.00141 -0.00000 0.00000 -0.00001 -0.00001 -0.00142 D79 -3.08870 -0.00000 0.00000 -0.00007 -0.00007 -3.08877 D80 0.05395 -0.00000 0.00000 -0.00007 -0.00007 0.05388 D81 0.06313 -0.00000 0.00000 -0.00007 -0.00007 0.06306 D82 -3.07741 -0.00000 0.00000 -0.00007 -0.00007 -3.07748 D83 -3.13849 0.00000 0.00000 0.00000 0.00000 -3.13849 D84 0.00762 -0.00000 0.00000 -0.00000 -0.00000 0.00762 D85 0.00205 0.00000 0.00000 -0.00000 -0.00000 0.00205 D86 -3.13503 -0.00000 0.00000 -0.00001 -0.00001 -3.13504 D87 3.13865 0.00000 0.00000 -0.00000 -0.00000 3.13865 D88 -0.00152 -0.00000 0.00000 -0.00000 -0.00000 -0.00152 D89 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D90 3.14110 -0.00000 0.00000 0.00000 0.00000 3.14110 D91 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13655 0.00000 0.00000 0.00001 0.00001 3.13655 D94 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00379 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14090 0.00000 0.00000 -0.00000 -0.00000 3.14090 D97 3.13939 0.00000 0.00000 0.00000 0.00000 3.13939 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00193 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D106 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000269 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-8.783409D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233004 5.345029 7.761935 2 9 0 -0.190515 7.364940 1.404132 3 9 0 2.984915 10.101591 4.850505 4 8 0 2.750467 5.900375 5.089311 5 1 0 1.807529 5.708599 5.015881 6 7 0 4.881588 6.221716 1.538574 7 7 0 4.823716 8.230837 2.567271 8 7 0 4.701908 7.230234 3.467399 9 7 0 1.897495 7.717777 8.766772 10 7 0 -0.126136 9.166923 15.928864 11 6 0 4.932416 7.573729 1.431005 12 6 0 4.726905 6.044488 2.835250 13 6 0 4.432872 7.515272 4.852064 14 6 0 2.936218 7.293472 5.171725 15 6 0 2.054724 8.057727 4.143427 16 6 0 1.276308 7.346424 3.231464 17 6 0 0.556273 8.057432 2.289057 18 6 0 0.540313 9.448875 2.264304 19 6 0 1.343748 10.158555 3.141669 20 6 0 2.091765 9.443496 4.033643 21 6 0 2.580975 7.822246 6.499324 22 6 0 2.227460 7.106035 7.620357 23 6 0 1.797241 5.503445 9.373221 24 6 0 1.660106 6.849269 9.749259 25 6 0 1.279791 7.324116 11.084755 26 6 0 1.086417 6.437878 12.147336 27 6 0 0.724742 6.907747 13.396079 28 6 0 0.552442 8.280028 13.595317 29 6 0 0.745454 9.175297 12.538757 30 6 0 1.106559 8.695448 11.294976 31 6 0 0.178035 8.769366 14.883563 32 1 0 5.059792 8.087043 0.492424 33 1 0 4.633001 5.108158 3.356883 34 1 0 1.257852 6.267779 3.199766 35 1 0 -0.142566 9.934009 1.572901 36 1 0 2.587625 8.896363 6.618275 37 1 0 1.651103 4.629204 9.985859 38 1 0 1.219996 5.374652 12.011947 39 1 0 0.576666 6.220009 14.215253 40 1 0 0.611407 10.235041 12.697905 41 1 0 1.257413 9.376964 10.471304 42 1 0 4.710499 8.546201 5.035048 43 1 0 5.017477 6.852216 5.486238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097544 0.000000 3 F 5.627315 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802503 4.447513 4.551040 0.965040 0.000000 6 N 6.820102 5.201083 5.442396 4.153633 4.669560 7 N 6.482608 5.219692 3.477652 4.011247 4.631929 8 N 5.300239 5.311405 3.620185 2.864829 3.618094 9 N 2.598499 7.661119 4.711920 4.189777 4.256063 10 N 9.320469 14.636226 11.544794 11.680800 11.610007 11 C 7.234266 5.127255 4.677160 4.576485 5.108323 12 C 5.566059 5.288924 4.853438 3.001311 3.659335 13 C 4.244611 5.769450 2.964055 2.344071 3.191134 14 C 3.316644 4.896562 2.826851 1.407840 1.951935 15 C 4.525937 3.608988 2.354272 2.456200 2.518071 16 C 5.044404 2.343300 3.623751 2.777732 2.479679 17 C 6.334110 1.349196 4.078959 4.160386 3.810280 18 C 7.066166 2.369977 3.618087 5.045522 4.813177 19 C 6.731097 3.630053 2.369978 4.889199 4.850760 20 C 5.542340 4.055062 1.377705 3.755266 3.872343 21 C 2.802119 5.818185 2.842039 2.389656 2.695613 22 C 1.766696 6.674960 4.149599 2.851902 2.985375 23 C 1.676672 8.421563 6.558084 4.406595 4.362179 24 C 2.557422 8.563402 6.027480 4.878976 4.871112 25 C 3.983282 9.791728 7.034749 6.335241 6.302352 26 C 4.662695 10.858472 8.382770 7.271430 7.204825 27 C 6.038255 12.035510 9.398716 8.609341 8.534524 28 C 6.742912 12.248035 9.257794 9.101989 9.044016 29 C 6.300936 11.319598 8.061168 8.380898 8.351028 30 C 4.997655 10.063868 6.858328 7.001796 6.988537 31 C 8.164960 13.557407 10.503126 10.525013 10.459192 32 H 8.267718 5.377581 5.230334 5.589800 6.057712 33 H 5.022010 5.672091 5.466394 2.678218 3.331081 34 H 4.755605 2.554570 4.517278 2.435830 1.978156 35 H 8.062642 2.575053 4.533422 6.083172 5.788874 36 H 3.747757 6.103328 2.176103 3.367521 3.652131 37 H 2.407666 9.193576 7.622200 5.176936 5.088246 38 H 4.369172 10.884692 8.760430 7.109263 7.028631 39 H 6.719700 12.885040 10.419446 9.386714 9.295430 40 H 7.134816 11.680320 8.199576 9.014190 8.996271 41 H 4.954691 9.399912 5.924756 6.578886 6.597058 42 H 4.880717 6.212799 2.330436 3.293185 4.059507 43 H 3.899193 6.636991 3.885087 2.490560 3.439893 6 7 8 9 10 6 N 0.000000 7 N 2.257905 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961774 6.874577 6.015462 0.000000 10 N 15.518762 14.279687 13.503662 7.582260 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781475 14.308890 13 C 3.585227 2.425917 1.439071 4.668413 12.091650 14 C 4.258275 3.350296 2.454870 3.766078 11.340365 15 C 4.259971 3.190855 2.854705 4.638491 12.036735 16 C 4.138706 3.715837 3.435681 5.582419 12.903682 17 C 4.758301 4.280017 4.388513 6.623823 13.701861 18 C 5.457829 4.463513 4.867102 6.864454 13.683708 19 C 5.530364 4.019479 4.467483 6.156770 12.909541 20 C 4.938456 3.329317 3.468719 5.041661 12.103381 21 C 5.697680 4.545094 3.747187 2.370522 9.902162 22 C 6.694363 5.791321 4.835844 1.340661 8.877948 23 C 8.450491 7.932161 6.804236 2.298064 7.752219 24 C 8.842348 7.968571 6.989955 1.332645 6.837375 25 C 10.262446 9.269794 8.351277 2.430962 5.370098 26 C 11.269245 10.438379 9.436150 3.704619 4.818498 27 C 12.583736 11.653980 10.700493 4.843757 3.498982 28 C 12.974714 11.826411 10.995220 5.043822 2.586985 29 C 12.117560 10.814563 10.085948 4.204692 3.500366 30 C 10.749770 9.497681 8.737525 2.823691 4.818168 31 C 14.377157 13.174347 12.375911 6.440304 1.158976 32 H 2.146073 2.093179 3.116517 8.865738 16.320039 33 H 2.146637 3.226606 2.126069 6.600001 14.041997 34 H 3.986620 4.119349 3.586011 5.788194 13.128229 35 H 6.246953 5.343550 5.862461 7.799058 14.376451 36 H 6.182181 4.674791 4.144177 2.545856 9.701791 37 H 9.183069 8.835875 7.652653 3.329590 7.685621 38 H 11.127277 10.504594 9.411493 4.059606 5.615660 39 H 13.387701 12.560110 11.556581 5.802917 3.480617 40 H 12.604439 11.153033 10.533913 4.841947 3.481945 41 H 10.143170 8.746763 8.094918 2.463339 5.634118 42 H 4.202122 2.490421 2.046795 4.746055 11.935391 43 H 4.000006 3.233961 2.078026 4.609272 11.868574 11 12 13 14 15 11 C 0.000000 12 C 2.086316 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249274 3.197754 1.546399 0.000000 15 C 3.984043 3.592354 2.540081 1.555157 0.000000 16 C 4.081721 3.709264 3.552288 2.553961 1.394116 17 C 4.485627 4.663094 4.678779 3.815436 2.384124 18 C 4.847796 5.426176 5.058393 4.340417 2.785649 19 C 4.741966 5.335279 4.410792 3.855618 2.433616 20 C 4.282412 4.464680 3.141439 2.575060 1.390604 21 C 5.592754 4.603355 2.497443 1.472522 2.425416 22 C 6.770790 5.501941 3.562971 2.556026 3.608960 23 C 8.786023 7.184756 5.606680 4.706808 5.825924 24 C 8.968066 7.606343 5.666949 4.772798 5.748169 25 C 10.324673 9.031854 6.987481 6.140735 7.022873 26 C 11.442098 10.006141 8.098181 7.267252 8.223386 27 C 12.700828 11.326678 9.333783 8.525222 9.418220 28 C 12.948109 11.755970 9.596200 8.809801 9.573113 29 C 11.978223 10.945865 8.685504 7.912893 8.569989 30 C 10.639236 9.576087 7.346311 6.542736 7.242261 31 C 14.317996 13.163549 10.968471 10.203217 10.926066 32 H 1.077335 3.125969 4.441443 5.199536 4.728754 33 H 3.142880 1.075933 2.840743 3.308825 3.995763 34 H 4.282107 3.495292 3.790394 2.785244 2.174722 35 H 5.598795 6.358746 6.126813 5.422442 3.867315 36 H 5.844243 5.198172 2.903765 2.187073 2.666865 37 H 9.624073 7.911688 6.513331 5.650287 6.786140 38 H 11.426912 9.846768 8.134417 7.308620 8.355194 39 H 13.573582 12.114444 10.208689 9.407721 10.344252 40 H 12.357052 11.479113 9.141004 8.408387 8.944437 41 H 9.923926 9.025082 6.717536 5.936739 6.512919 42 H 3.739529 3.331358 1.083224 2.176254 2.843718 43 H 4.119797 2.786502 1.087926 2.150642 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550700 4.677722 4.974497 4.273514 2.991214 22 C 4.497205 5.667521 6.084626 5.491582 4.283299 23 C 6.433438 7.632054 8.226967 7.791531 6.642427 24 C 6.547985 7.637587 8.002278 7.396736 6.291630 25 C 7.853323 8.855820 9.102845 8.433905 7.407378 26 C 8.964055 10.004483 10.345949 9.747394 8.710710 27 C 10.189016 11.167637 11.419622 10.775150 9.795610 28 C 10.430966 11.308452 11.391147 10.650530 9.754423 29 C 9.500120 10.312215 10.280142 9.467313 8.615187 30 C 8.177340 9.045245 9.079721 8.286939 7.365945 31 C 11.789927 12.620281 12.642733 11.881111 11.038006 32 H 4.729229 4.848758 5.041809 5.011851 4.815536 33 H 4.036453 5.143753 6.065117 6.030922 5.070606 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948715 4.855134 4.842915 3.902198 2.688039 37 H 7.290104 8.496598 9.169815 8.804041 7.668146 38 H 8.999329 10.108038 10.586681 10.078833 8.998266 39 H 11.063541 12.066926 12.379503 11.778151 10.786639 40 H 9.919662 10.634338 10.463420 9.584562 8.825386 41 H 7.519224 8.317568 8.238584 7.371695 6.491845 42 H 4.060301 5.003695 5.087464 4.185640 2.943759 43 H 4.395974 5.619329 6.096597 5.470390 4.169479 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515219 2.218117 1.404084 0.000000 25 C 4.792430 3.598290 2.551852 1.467539 0.000000 26 C 6.004183 4.716137 3.012333 2.499827 1.397100 27 C 7.200495 5.971302 4.393825 3.765318 2.413226 28 C 7.394432 6.315386 5.204328 4.250430 2.783114 29 C 6.455589 5.537946 4.960783 3.745437 2.413816 30 C 5.092608 4.157580 3.789335 2.470634 1.398124 31 C 8.773062 7.727935 6.606961 5.678414 4.211123 32 H 6.503653 7.732523 9.807537 9.938760 11.272442 33 H 4.631633 5.287282 6.662891 7.261684 8.710597 34 H 3.879963 4.602656 6.243933 6.587549 7.955463 35 H 6.012226 7.084221 9.178112 8.922896 9.965440 36 H 1.080704 2.083065 4.441433 3.854082 4.912416 37 H 4.818310 3.473108 1.077488 2.232655 2.933939 38 H 6.183202 4.826876 2.704195 2.736411 2.159554 39 H 8.131419 6.855860 5.044655 4.638417 3.393149 40 H 6.937087 6.179305 5.903196 4.610612 3.394477 41 H 4.466048 3.771739 4.062185 2.659465 2.142663 42 H 2.683857 3.863080 6.046915 5.865856 7.061318 43 H 2.811378 3.521801 5.224724 5.426353 6.748065 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785012 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423543 13.663371 13.857823 12.841805 11.519259 33 H 9.571755 10.922384 11.468970 10.768541 9.397753 34 H 8.950829 10.230277 10.611986 9.794538 8.452744 35 H 11.204999 12.235114 12.155541 11.027884 9.879933 36 H 6.234443 7.305036 7.293898 6.206730 4.909730 37 H 2.874396 4.204699 5.250120 5.291923 4.306350 38 H 1.080104 2.124024 3.375485 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387705 3.864593 3.385219 2.139423 1.079656 42 H 8.256127 9.406255 9.520425 8.510170 7.224773 43 H 7.745653 8.999791 9.366555 8.566500 7.241147 31 32 33 34 35 31 C 0.000000 32 H 15.211903 0.000000 33 H 12.888581 4.154639 0.000000 34 H 11.997294 5.009408 3.572260 0.000000 35 H 13.365362 5.625233 7.019791 4.248423 0.000000 36 H 8.610298 6.655274 5.400995 4.512644 5.829790 37 H 6.580150 10.663073 7.284535 6.992184 10.106239 38 H 4.566831 12.441885 9.307511 8.857406 11.472488 39 H 2.665477 14.556795 11.644496 11.036633 13.196218 40 H 2.667042 13.167225 11.389155 10.313666 11.154587 41 H 4.582822 10.756395 8.957249 7.908369 9.025066 42 H 10.843721 4.579112 3.826537 4.525510 6.120842 43 H 10.742690 5.144391 2.779157 4.438953 7.172008 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585176 2.201494 0.000000 39 H 8.301861 4.644658 2.446030 0.000000 40 H 6.531416 6.313602 4.946140 4.292323 0.000000 41 H 4.104421 4.788724 4.288762 4.944385 2.472119 42 H 2.671295 7.015220 8.421369 10.333243 8.852916 43 H 3.371087 6.043249 7.693435 9.814082 9.103027 41 42 43 41 H 0.000000 42 H 6.493601 0.000000 43 H 6.735230 1.779717 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): 0.3356618 0.0584123 0.0556087 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 2821.9893995150 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 = 2821.9542093889 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= 0.000065 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 2685 2458. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2304. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 3040 2916. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.64D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001234 -0.000000237 -0.000000572 2 9 -0.000001729 0.000002889 0.000000613 3 9 0.000000999 -0.000000051 0.000000363 4 8 -0.000001596 0.000000021 -0.000000586 5 1 -0.000001759 0.000000722 -0.000000349 6 7 -0.000002396 -0.000000410 -0.000001162 7 7 -0.000000854 -0.000000669 -0.000000626 8 7 -0.000001221 -0.000000860 -0.000000871 9 7 0.000000639 -0.000000286 0.000000059 10 7 0.000003651 -0.000000757 0.000001059 11 6 -0.000001602 -0.000000371 -0.000000847 12 6 -0.000002222 -0.000000622 -0.000001025 13 6 -0.000000678 -0.000000975 -0.000000605 14 6 -0.000000722 -0.000000039 -0.000000233 15 6 -0.000000467 0.000000770 0.000000148 16 6 -0.000001249 0.000001515 0.000000139 17 6 -0.000001052 0.000002238 0.000000580 18 6 -0.000000125 0.000002177 0.000000965 19 6 0.000000591 0.000001362 0.000000917 20 6 0.000000386 0.000000858 0.000000446 21 6 0.000000049 -0.000000235 -0.000000152 22 6 -0.000000069 -0.000000190 -0.000000111 23 6 -0.000000628 -0.000000363 -0.000000435 24 6 0.000000274 -0.000000407 0.000000047 25 6 0.000001063 -0.000000446 0.000000191 26 6 0.000000786 -0.000000608 -0.000000014 27 6 0.000001454 -0.000000647 0.000000271 28 6 0.000002406 -0.000000647 0.000000595 29 6 0.000002629 -0.000000466 0.000000823 30 6 0.000001994 -0.000000448 0.000000563 31 6 0.000003035 -0.000000688 0.000000898 32 1 -0.000001530 -0.000000281 -0.000000731 33 1 -0.000002651 -0.000000716 -0.000001321 34 1 -0.000001938 0.000001508 -0.000000050 35 1 -0.000000043 0.000002819 0.000001241 36 1 0.000000759 -0.000000179 0.000000210 37 1 -0.000001021 -0.000000443 -0.000000566 38 1 0.000000067 -0.000000670 -0.000000289 39 1 0.000001239 -0.000000790 0.000000127 40 1 0.000003382 -0.000000440 0.000001107 41 1 0.000002174 -0.000000292 0.000000698 42 1 0.000000084 -0.000001165 -0.000000505 43 1 -0.000000873 -0.000001482 -0.000001009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003651 RMS 0.000001160 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 0.000000026 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 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 87 DE= -1.36D-12 DEPred=-8.78D-12 R= 1.55D-01 Trust test= 1.55D-01 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00088 0.00352 0.00511 0.00611 0.00970 Eigenvalues --- 0.01171 0.01347 0.01510 0.01620 0.01839 Eigenvalues --- 0.01872 0.01878 0.01965 0.02081 0.02118 Eigenvalues --- 0.02120 0.02140 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02232 0.02253 0.02257 0.02275 Eigenvalues --- 0.02321 0.02376 0.02478 0.02499 0.02509 Eigenvalues --- 0.02720 0.02885 0.03791 0.04689 0.05417 Eigenvalues --- 0.05555 0.06431 0.06508 0.07169 0.07381 Eigenvalues --- 0.07960 0.08359 0.09119 0.11946 0.12699 Eigenvalues --- 0.14205 0.15748 0.15879 0.15943 0.15978 Eigenvalues --- 0.16004 0.16007 0.16016 0.16066 0.16094 Eigenvalues --- 0.16150 0.16721 0.19928 0.21467 0.22074 Eigenvalues --- 0.22710 0.23011 0.23069 0.23707 0.23813 Eigenvalues --- 0.23921 0.24316 0.24784 0.24911 0.25005 Eigenvalues --- 0.25176 0.25725 0.25869 0.26018 0.27104 Eigenvalues --- 0.28565 0.29697 0.33049 0.34071 0.34734 Eigenvalues --- 0.34924 0.35396 0.35533 0.35779 0.35857 Eigenvalues --- 0.35879 0.35929 0.35954 0.36132 0.36319 Eigenvalues --- 0.36444 0.36488 0.36825 0.38253 0.40923 Eigenvalues --- 0.41269 0.41331 0.41969 0.42366 0.42969 Eigenvalues --- 0.44022 0.45330 0.45703 0.46243 0.46360 Eigenvalues --- 0.46906 0.47151 0.47519 0.47714 0.50186 Eigenvalues --- 0.50362 0.52080 0.52229 0.52591 0.53498 Eigenvalues --- 0.53979 0.54859 0.55980 0.57436 0.57942 Eigenvalues --- 0.60832 0.67126 1.28877 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-1.15723288D-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= 8.83665304D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004969 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 3.33857 -0.00000 0.00000 0.00000 0.00000 3.33857 R2 3.16845 -0.00000 0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 0.00000 0.00000 0.00000 0.00000 2.54961 R4 2.60348 -0.00000 0.00000 0.00000 0.00000 2.60348 R5 1.82366 -0.00000 0.00000 0.00000 0.00000 1.82366 R6 2.66043 0.00000 0.00000 0.00000 0.00000 2.66043 R7 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R8 2.49036 0.00000 0.00000 0.00000 0.00000 2.49036 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48893 -0.00000 0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 -0.00000 0.00000 -0.00000 -0.00000 2.53972 R12 2.71945 0.00000 0.00000 0.00000 0.00000 2.71945 R13 2.53348 -0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.51833 0.00000 0.00000 -0.00000 -0.00000 2.51833 R15 2.19015 -0.00000 0.00000 -0.00000 -0.00000 2.19015 R16 2.03587 0.00000 0.00000 0.00000 0.00000 2.03587 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92227 -0.00000 0.00000 0.00000 0.00000 2.92227 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05588 0.00000 0.00000 0.00000 0.00000 2.05588 R21 2.93882 0.00000 0.00000 -0.00000 -0.00000 2.93882 R22 2.78266 -0.00000 0.00000 -0.00000 -0.00000 2.78266 R23 2.63450 0.00000 0.00000 -0.00000 -0.00000 2.63450 R24 2.62786 -0.00000 0.00000 -0.00000 -0.00000 2.62786 R25 2.61310 0.00000 0.00000 0.00000 0.00000 2.61310 R26 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R27 2.63003 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R28 2.61775 -0.00000 0.00000 -0.00000 -0.00000 2.61775 R29 2.05252 0.00000 0.00000 0.00000 0.00000 2.05252 R30 2.58171 -0.00000 0.00000 -0.00000 -0.00000 2.58171 R31 2.60113 0.00000 0.00000 -0.00000 -0.00000 2.60113 R32 2.04223 0.00000 0.00000 0.00000 0.00000 2.04223 R33 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R34 2.03616 0.00000 0.00000 0.00000 0.00000 2.03616 R35 2.77325 -0.00000 0.00000 -0.00000 -0.00000 2.77325 R36 2.64014 -0.00000 0.00000 -0.00000 -0.00000 2.64014 R37 2.64207 -0.00000 0.00000 -0.00000 -0.00000 2.64207 R38 2.61230 0.00000 0.00000 0.00000 0.00000 2.61230 R39 2.04110 0.00000 0.00000 0.00000 0.00000 2.04110 R40 2.64058 -0.00000 0.00000 0.00000 0.00000 2.64058 R41 2.04052 0.00000 0.00000 -0.00000 -0.00000 2.04052 R42 2.64229 -0.00000 0.00000 0.00000 0.00000 2.64229 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R45 2.04086 -0.00000 0.00000 -0.00000 -0.00000 2.04086 R46 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 A1 1.55281 0.00000 0.00000 -0.00000 -0.00000 1.55281 A2 1.90712 -0.00000 0.00000 -0.00000 -0.00000 1.90712 A3 1.78887 0.00000 0.00000 0.00000 0.00000 1.78887 A4 1.78510 0.00000 0.00000 0.00000 0.00000 1.78510 A5 1.91589 0.00000 0.00000 0.00000 0.00000 1.91589 A6 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A7 2.25339 -0.00000 0.00000 0.00000 0.00000 2.25339 A8 1.95723 -0.00000 0.00000 -0.00000 -0.00000 1.95723 A9 2.01034 -0.00000 0.00000 -0.00000 -0.00000 2.01034 A10 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 0.00000 0.00000 0.00000 0.00000 2.12192 A12 1.92446 -0.00000 0.00000 -0.00000 -0.00000 1.92446 A13 2.21970 0.00000 0.00000 0.00000 0.00000 2.21970 A14 2.13902 -0.00000 0.00000 -0.00000 -0.00000 2.13902 A15 1.92989 -0.00000 0.00000 0.00000 0.00000 1.92989 A16 1.87877 0.00000 0.00000 -0.00000 -0.00000 1.87877 A17 1.91740 -0.00000 0.00000 0.00000 0.00000 1.91740 A18 1.92798 0.00000 0.00000 -0.00000 -0.00000 1.92798 A19 1.88826 0.00000 0.00000 0.00000 0.00000 1.88826 A20 1.92181 -0.00000 0.00000 -0.00000 -0.00000 1.92181 A21 1.83126 -0.00000 0.00000 -0.00000 -0.00000 1.83125 A22 1.95281 0.00000 0.00000 0.00000 0.00000 1.95281 A23 1.95658 -0.00000 0.00000 -0.00000 -0.00000 1.95658 A24 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A25 1.94803 -0.00000 0.00000 -0.00000 -0.00000 1.94803 A26 1.85764 0.00000 0.00000 0.00000 0.00000 1.85764 A27 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A28 2.12566 -0.00000 0.00000 -0.00000 -0.00000 2.12566 A29 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 A30 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 A31 2.13967 -0.00000 0.00000 -0.00000 -0.00000 2.13967 A32 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A33 2.06157 0.00000 0.00000 0.00000 0.00000 2.06157 A34 2.08879 0.00000 0.00000 0.00000 0.00000 2.08879 A35 2.13195 -0.00000 0.00000 -0.00000 -0.00000 2.13195 A36 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A37 2.05453 -0.00000 0.00000 0.00000 0.00000 2.05453 A38 2.14004 0.00000 0.00000 0.00000 0.00000 2.14004 A39 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 A40 2.03362 -0.00000 0.00000 0.00000 0.00000 2.03362 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.16342 -0.00000 0.00000 -0.00000 -0.00000 2.16342 A43 2.22609 -0.00000 0.00000 -0.00000 -0.00000 2.22609 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01429 0.00000 0.00000 -0.00000 -0.00000 2.01429 A46 1.96825 -0.00000 0.00000 0.00000 0.00000 1.96825 A47 2.19335 -0.00000 0.00000 -0.00000 -0.00000 2.19335 A48 2.12024 0.00000 0.00000 -0.00000 -0.00000 2.12024 A49 1.95338 0.00000 0.00000 -0.00000 -0.00000 1.95338 A50 2.10017 0.00000 0.00000 0.00000 0.00000 2.10018 A51 2.22961 -0.00000 0.00000 -0.00000 -0.00000 2.22961 A52 1.99306 -0.00000 0.00000 0.00000 0.00000 1.99307 A53 2.10157 0.00000 0.00000 0.00000 0.00000 2.10157 A54 2.18851 -0.00000 0.00000 -0.00000 -0.00000 2.18851 A55 2.12087 -0.00000 0.00000 -0.00000 -0.00000 2.12087 A56 2.07865 0.00000 0.00000 0.00000 0.00000 2.07865 A57 2.08366 0.00000 0.00000 0.00000 0.00000 2.08366 A58 2.10324 -0.00000 0.00000 -0.00000 -0.00000 2.10324 A59 2.10828 -0.00000 0.00000 -0.00000 -0.00000 2.10828 A60 2.07165 0.00000 0.00000 0.00000 0.00000 2.07166 A61 2.08848 -0.00000 0.00000 -0.00000 -0.00000 2.08848 A62 2.09983 0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09488 0.00000 0.00000 -0.00000 -0.00000 2.09488 A64 2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A65 2.09150 -0.00000 0.00000 -0.00000 -0.00000 2.09150 A66 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A67 2.08761 -0.00000 0.00000 -0.00000 -0.00000 2.08761 A68 2.09416 0.00000 0.00000 0.00000 0.00000 2.09416 A69 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A70 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A71 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A72 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A73 3.14200 0.00000 0.00000 0.00000 0.00000 3.14200 A74 3.14125 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00594 -0.00000 0.00000 -0.00000 -0.00000 -0.00594 D2 3.08046 -0.00000 0.00000 -0.00000 -0.00000 3.08046 D3 0.00231 0.00000 0.00000 -0.00000 -0.00000 0.00231 D4 3.13793 0.00000 0.00000 -0.00001 -0.00001 3.13792 D5 -2.84931 -0.00000 0.00000 -0.00000 -0.00000 -2.84931 D6 -0.76888 -0.00000 0.00000 -0.00000 -0.00000 -0.76889 D7 1.31659 0.00000 0.00000 0.00000 0.00000 1.31659 D8 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D9 3.13666 0.00000 0.00000 0.00000 0.00000 3.13666 D10 -0.01124 -0.00000 0.00000 -0.00000 -0.00000 -0.01124 D11 3.13337 -0.00000 0.00000 -0.00000 -0.00000 3.13337 D12 -0.01275 -0.00000 0.00000 -0.00000 -0.00000 -0.01275 D13 -3.04142 -0.00000 0.00000 -0.00000 -0.00000 -3.04142 D14 0.00595 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12773 0.00000 0.00000 0.00000 0.00000 -3.12773 D16 0.01588 0.00000 0.00000 0.00000 0.00000 0.01589 D17 -3.12856 0.00000 0.00000 0.00000 0.00000 -3.12856 D18 3.03232 0.00000 0.00000 0.00000 0.00000 3.03233 D19 -0.11212 0.00000 0.00000 0.00000 0.00000 -0.11212 D20 1.76021 0.00000 0.00000 0.00000 0.00000 1.76021 D21 -0.34729 0.00000 0.00000 0.00000 0.00000 -0.34728 D22 -2.43999 0.00000 0.00000 0.00000 0.00000 -2.43999 D23 -1.24429 0.00000 0.00000 0.00000 0.00000 -1.24429 D24 2.93140 0.00000 0.00000 0.00000 0.00000 2.93140 D25 0.83869 0.00000 0.00000 0.00000 0.00000 0.83870 D26 0.00803 0.00000 0.00000 0.00000 0.00000 0.00804 D27 -3.08098 0.00000 0.00000 0.00000 0.00000 -3.08098 D28 -0.00634 -0.00000 0.00000 -0.00000 -0.00000 -0.00635 D29 -3.13879 -0.00000 0.00000 -0.00000 -0.00000 -3.13879 D30 1.21142 0.00000 0.00000 -0.00000 -0.00000 1.21141 D31 -0.89140 -0.00000 0.00000 -0.00000 -0.00000 -0.89141 D32 -2.94889 -0.00000 0.00000 -0.00000 -0.00000 -2.94889 D33 -2.99383 0.00000 0.00000 -0.00000 -0.00000 -2.99383 D34 1.18653 -0.00000 0.00000 -0.00000 -0.00000 1.18653 D35 -0.87095 -0.00000 0.00000 -0.00000 -0.00000 -0.87095 D36 -0.88908 0.00000 0.00000 -0.00000 -0.00000 -0.88908 D37 -2.99190 -0.00000 0.00000 -0.00000 -0.00000 -2.99190 D38 1.23380 -0.00000 0.00000 -0.00000 -0.00000 1.23380 D39 -0.06905 0.00000 0.00000 -0.00000 -0.00000 -0.06905 D40 -3.12420 0.00000 0.00000 -0.00000 -0.00000 -3.12420 D41 1.95869 0.00000 0.00000 -0.00000 -0.00000 1.95869 D42 -1.09646 0.00000 0.00000 -0.00000 -0.00000 -1.09646 D43 -2.21182 -0.00000 0.00000 -0.00000 -0.00000 -2.21183 D44 1.01622 -0.00000 0.00000 -0.00000 -0.00000 1.01621 D45 0.10710 0.00000 0.00000 0.00001 0.00001 0.10711 D46 -3.02571 -0.00000 0.00000 0.00000 0.00000 -3.02570 D47 -1.94156 0.00000 0.00000 0.00001 0.00001 -1.94156 D48 1.20882 0.00000 0.00000 0.00000 0.00000 1.20882 D49 2.24751 0.00000 0.00000 0.00001 0.00001 2.24751 D50 -0.88530 0.00000 0.00000 0.00000 0.00000 -0.88530 D51 -3.08673 0.00000 0.00000 0.00000 0.00000 -3.08673 D52 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D53 -0.02846 -0.00000 0.00000 -0.00000 -0.00000 -0.02846 D54 3.05321 0.00000 0.00000 0.00000 0.00000 3.05321 D55 0.03888 -0.00000 0.00000 -0.00000 -0.00000 0.03888 D56 3.13427 0.00000 0.00000 -0.00000 -0.00000 3.13427 D57 -3.01772 -0.00000 0.00000 -0.00000 -0.00000 -3.01772 D58 0.07767 0.00000 0.00000 -0.00000 -0.00000 0.07767 D59 3.13592 -0.00000 0.00000 -0.00000 -0.00000 3.13592 D60 -0.05089 -0.00000 0.00000 0.00000 0.00000 -0.05089 D61 0.05206 -0.00000 0.00000 -0.00000 -0.00000 0.05206 D62 -3.13475 -0.00000 0.00000 0.00000 0.00000 -3.13475 D63 -3.10158 0.00000 0.00000 0.00000 0.00000 -3.10158 D64 0.08206 0.00000 0.00000 -0.00000 -0.00000 0.08206 D65 0.08592 0.00000 0.00000 -0.00000 -0.00000 0.08591 D66 -3.01363 0.00000 0.00000 -0.00000 -0.00000 -3.01363 D67 -0.03782 -0.00000 0.00000 0.00000 0.00000 -0.03782 D68 3.05958 0.00000 0.00000 0.00000 0.00000 3.05958 D69 3.05048 0.00000 0.00000 0.00000 0.00000 3.05048 D70 -0.04363 -0.00000 0.00000 0.00000 0.00000 -0.04363 D71 0.08518 0.00000 0.00000 -0.00000 -0.00000 0.08517 D72 -3.11609 -0.00000 0.00000 -0.00001 -0.00001 -3.11610 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01683 0.00000 0.00000 -0.00000 -0.00000 0.01683 D75 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00174 D76 3.13365 0.00000 0.00000 -0.00000 -0.00000 3.13365 D77 -3.13333 -0.00000 0.00000 0.00001 0.00001 -3.13332 D78 -0.00142 0.00000 0.00000 0.00001 0.00001 -0.00141 D79 -3.08877 0.00000 0.00000 0.00008 0.00008 -3.08869 D80 0.05388 0.00000 0.00000 0.00007 0.00007 0.05396 D81 0.06306 0.00000 0.00000 0.00008 0.00008 0.06314 D82 -3.07748 0.00000 0.00000 0.00008 0.00008 -3.07740 D83 -3.13849 -0.00000 0.00000 -0.00000 -0.00000 -3.13849 D84 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D85 0.00205 -0.00000 0.00000 0.00000 0.00000 0.00205 D86 -3.13504 0.00000 0.00000 0.00001 0.00001 -3.13503 D87 3.13865 -0.00000 0.00000 0.00000 0.00000 3.13865 D88 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D89 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D90 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D91 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13655 -0.00000 0.00000 -0.00001 -0.00001 3.13654 D94 -0.00379 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D97 3.13939 -0.00000 0.00000 -0.00000 -0.00000 3.13939 D98 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D106 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000307 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-1.234551D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232971 5.345030 7.761929 2 9 0 -0.190498 7.364975 1.404105 3 9 0 2.984928 10.101591 4.850511 4 8 0 2.750439 5.900376 5.089306 5 1 0 1.807499 5.708609 5.015872 6 7 0 4.881588 6.221696 1.538586 7 7 0 4.823732 8.230818 2.567282 8 7 0 4.701904 7.230216 3.467409 9 7 0 1.897483 7.717779 8.766771 10 7 0 -0.126108 9.166915 15.928877 11 6 0 4.932434 7.573708 1.431017 12 6 0 4.726892 6.044470 2.835260 13 6 0 4.432862 7.515258 4.852072 14 6 0 2.936204 7.293471 5.171723 15 6 0 2.054724 8.057736 4.143420 16 6 0 1.276310 7.346443 3.231450 17 6 0 0.556289 8.057459 2.289037 18 6 0 0.540343 9.448902 2.264286 19 6 0 1.343776 10.158573 3.141660 20 6 0 2.091779 9.443505 4.033640 21 6 0 2.580960 7.822247 6.499323 22 6 0 2.227440 7.106036 7.620354 23 6 0 1.797216 5.503447 9.373217 24 6 0 1.660093 6.849270 9.749258 25 6 0 1.279787 7.324117 11.084757 26 6 0 1.086501 6.437883 12.147358 27 6 0 0.724835 6.907750 13.396104 28 6 0 0.552454 8.280024 13.595324 29 6 0 0.745377 9.175288 12.538744 30 6 0 1.106475 8.695440 11.294959 31 6 0 0.178055 8.769360 14.883574 32 1 0 5.059824 8.087021 0.492437 33 1 0 4.632972 5.108141 3.356892 34 1 0 1.257843 6.267798 3.199749 35 1 0 -0.142525 9.934043 1.572878 36 1 0 2.587616 8.896363 6.618275 37 1 0 1.651067 4.629207 9.985855 38 1 0 1.220150 5.374664 12.011982 39 1 0 0.576829 6.220016 14.215295 40 1 0 0.611267 10.235026 12.697878 41 1 0 1.257261 9.376953 10.471272 42 1 0 4.710497 8.546184 5.035057 43 1 0 5.017457 6.852197 5.486250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097556 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214524 0.000000 5 H 2.802507 4.447516 4.551040 0.965040 0.000000 6 N 6.820096 5.201079 5.442403 4.153632 4.669561 7 N 6.482605 5.219690 3.477661 4.011248 4.631931 8 N 5.300232 5.311401 3.620189 2.864829 3.618094 9 N 2.598499 7.661135 4.711920 4.189777 4.256067 10 N 9.320467 14.636262 11.544798 11.680800 11.610013 11 C 7.234262 5.127253 4.677168 4.576486 5.108326 12 C 5.566051 5.288919 4.853442 3.001308 3.659334 13 C 4.244605 5.769447 2.964057 2.344071 3.191134 14 C 3.316644 4.896562 2.826851 1.407841 1.951935 15 C 4.525942 3.608988 2.354272 2.456200 2.518072 16 C 5.044412 2.343300 3.623751 2.777732 2.479682 17 C 6.334120 1.349196 4.078959 4.160386 3.810282 18 C 7.066175 2.369977 3.618088 5.045523 4.813179 19 C 6.731103 3.630053 2.369978 4.889199 4.850761 20 C 5.542344 4.055062 1.377705 3.755267 3.872343 21 C 2.802119 5.818189 2.842038 2.389656 2.695613 22 C 1.766697 6.674970 4.149598 2.851902 2.985378 23 C 1.676672 8.421582 6.558084 4.406595 4.362185 24 C 2.557422 8.563423 6.027479 4.878976 4.871117 25 C 3.983281 9.791753 7.034749 6.335241 6.302357 26 C 4.662693 10.858532 8.382765 7.271430 7.204844 27 C 6.038253 12.035570 9.398713 8.609341 8.534541 28 C 6.742910 12.248066 9.257797 9.101989 9.044021 29 C 6.300934 11.319597 8.061176 8.380897 8.351022 30 C 4.997654 10.063860 6.858335 7.001795 6.988529 31 C 8.164958 13.557441 10.503129 10.525013 10.459198 32 H 8.267716 5.377580 5.230343 5.589802 6.057716 33 H 5.021999 5.672084 5.466396 2.678213 3.331077 34 H 4.755613 2.554570 4.517278 2.435830 1.978159 35 H 8.062653 2.575053 4.533422 6.083172 5.788877 36 H 3.747757 6.103330 2.176102 3.367520 3.652130 37 H 2.407667 9.193597 7.622200 5.176937 5.088252 38 H 4.369169 10.884775 8.760420 7.109262 7.028660 39 H 6.719698 12.885120 10.419441 9.386715 9.295454 40 H 7.134815 11.680297 8.199588 9.014189 8.996257 41 H 4.954690 9.399871 5.924769 6.578884 6.597037 42 H 4.880712 6.212795 2.330436 3.293185 4.059507 43 H 3.899183 6.636990 3.885087 2.490561 3.439895 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961772 6.874577 6.015458 0.000000 10 N 15.518757 14.279686 13.503655 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781470 14.308881 13 C 3.585227 2.425917 1.439071 4.668407 12.091641 14 C 4.258276 3.350298 2.454871 3.766078 11.340366 15 C 4.259972 3.190858 2.854705 4.638498 12.036748 16 C 4.138705 3.715837 3.435678 5.582430 12.903703 17 C 4.758300 4.280017 4.388510 6.623837 13.701890 18 C 5.457830 4.463514 4.867100 6.864468 13.683740 19 C 5.530367 4.019483 4.467484 6.156780 12.909565 20 C 4.938460 3.329322 3.468720 5.041668 12.103396 21 C 5.697680 4.545096 3.747187 2.370522 9.902164 22 C 6.694361 5.791321 4.835840 1.340661 8.877949 23 C 8.450484 7.932156 6.804228 2.298064 7.752216 24 C 8.842342 7.968567 6.989948 1.332645 6.837374 25 C 10.262440 9.269791 8.351269 2.430962 5.370098 26 C 11.269226 10.438360 9.436125 3.704618 4.818498 27 C 12.583720 11.653963 10.700470 4.843756 3.498982 28 C 12.974709 11.826409 10.995213 5.043823 2.586985 29 C 12.117567 10.814576 10.085957 4.204695 3.500366 30 C 10.749777 9.497696 8.737536 2.823695 4.818168 31 C 14.377152 13.174345 12.375904 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865740 16.320041 33 H 2.146638 3.226606 2.126069 6.599993 14.041984 34 H 3.986617 4.119347 3.586007 5.788205 13.128248 35 H 6.246952 5.343550 5.862459 7.799074 14.376490 36 H 6.182183 4.674795 4.144179 2.545855 9.701794 37 H 9.183063 8.835871 7.652646 3.329589 7.685614 38 H 11.127247 10.504560 9.411452 4.059602 5.615661 39 H 13.387677 12.560084 11.556548 5.802916 3.480617 40 H 12.604454 11.153057 10.533934 4.841951 3.481944 41 H 10.143188 8.746794 8.094946 2.463344 5.634118 42 H 4.202122 2.490420 2.046795 4.746050 11.935383 43 H 4.000006 3.233960 2.078026 4.609261 11.868557 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249277 3.197754 1.546400 0.000000 15 C 3.984046 3.592354 2.540080 1.555157 0.000000 16 C 4.081721 3.709261 3.552286 2.553961 1.394116 17 C 4.485628 4.663091 4.678777 3.815436 2.384124 18 C 4.847798 5.426174 5.058391 4.340417 2.785649 19 C 4.741971 5.335279 4.410791 3.855618 2.433616 20 C 4.282418 4.464681 3.141439 2.575060 1.390604 21 C 5.592756 4.603354 2.497442 1.472522 2.425418 22 C 6.770790 5.501936 3.562966 2.556026 3.608965 23 C 8.786018 7.184747 5.606671 4.706807 5.825932 24 C 8.968063 7.606334 5.666940 4.772797 5.748177 25 C 10.324670 9.031845 6.987472 6.140734 7.022882 26 C 11.442083 10.006117 8.098151 7.267249 8.223405 27 C 12.700815 11.326656 9.333756 8.525220 9.418239 28 C 12.948107 11.755961 9.596191 8.809802 9.573125 29 C 11.978234 10.945870 8.685514 7.912897 8.569992 30 C 10.639248 9.576094 7.346324 6.542740 7.242261 31 C 14.317995 13.163540 10.968462 10.203218 10.926078 32 H 1.077335 3.125969 4.441443 5.199539 4.728759 33 H 3.142880 1.075933 2.840743 3.308822 3.995760 34 H 4.282106 3.495286 3.790392 2.785243 2.174722 35 H 5.598796 6.358743 6.126811 5.422442 3.867315 36 H 5.844248 5.198172 2.903765 2.187073 2.666866 37 H 9.624069 7.911679 6.513324 5.650287 6.786147 38 H 11.426884 9.846731 8.134370 7.308612 8.355218 39 H 13.573560 12.114414 10.208652 9.407717 10.344276 40 H 12.357073 11.479127 9.141028 8.408393 8.944434 41 H 9.923951 9.025101 6.717570 5.936746 6.512909 42 H 3.739528 3.331359 1.083224 2.176254 2.843716 43 H 4.119797 2.786503 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550703 4.677726 4.974501 4.273517 2.991216 22 C 4.497213 5.667530 6.084635 5.491589 4.283303 23 C 6.433451 7.632070 8.226983 7.791541 6.642433 24 C 6.547999 7.637604 8.002295 7.396749 6.291637 25 C 7.853340 8.855841 9.102867 8.433921 7.407388 26 C 8.964091 10.004531 10.345996 9.747426 8.710727 27 C 10.189052 11.167685 11.419670 10.775183 9.795628 28 C 10.430985 11.308478 11.391174 10.650551 9.754436 29 C 9.500120 10.312215 10.280145 9.467319 8.615192 30 C 8.177336 9.045240 9.079718 8.286939 7.365948 31 C 11.789947 12.620310 12.642763 11.881135 11.038020 32 H 4.729231 4.848760 5.041813 5.011858 4.815543 33 H 4.036448 5.143748 6.065114 6.030920 5.070605 34 H 1.079269 2.127079 3.392539 3.892157 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948717 4.855137 4.842918 3.902200 2.688040 37 H 7.290117 8.496615 9.169831 8.804052 7.668152 38 H 8.999379 10.108104 10.586744 10.078874 8.998287 39 H 11.063587 12.066990 12.379566 11.778193 10.786661 40 H 9.919650 10.634321 10.463406 9.584557 8.825387 41 H 7.519199 8.317535 8.238554 7.371678 6.491838 42 H 4.060298 5.003691 5.087461 4.185637 2.943757 43 H 4.395974 5.619328 6.096596 5.470389 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792431 3.598290 2.551850 1.467538 0.000000 26 C 6.004179 4.716135 3.012332 2.499826 1.397100 27 C 7.200493 5.971300 4.393824 3.765317 2.413226 28 C 7.394433 6.315386 5.204325 4.250429 2.783114 29 C 6.455594 5.537948 4.960780 3.745437 2.413816 30 C 5.092613 4.157583 3.789332 2.470633 1.398124 31 C 8.773063 7.727935 6.606958 5.678413 4.211122 32 H 6.503657 7.732524 9.807534 9.938759 11.272442 33 H 4.631630 5.287275 6.662878 7.261672 8.710585 34 H 3.879965 4.602663 6.243946 6.587562 7.955478 35 H 6.012230 7.084231 9.178130 8.922917 9.965467 36 H 1.080704 2.083065 4.441432 3.854081 4.912416 37 H 4.818310 3.473109 1.077488 2.232653 2.933935 38 H 6.183194 4.826871 2.704195 2.736409 2.159553 39 H 8.131415 6.855858 5.044654 4.638416 3.393148 40 H 6.937095 6.179308 5.903193 4.610611 3.394477 41 H 4.466058 3.771743 4.062182 2.659465 2.142663 42 H 2.683857 3.863076 6.046908 5.865848 7.061309 43 H 2.811375 3.521793 5.224710 5.426337 6.748049 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423531 13.663361 13.857824 12.841818 11.519272 33 H 9.571727 10.922358 11.468957 10.768541 9.397756 34 H 8.950865 10.230312 10.612003 9.794536 8.452738 35 H 11.205055 12.235172 12.155575 11.027887 9.879930 36 H 6.234439 7.305033 7.293900 6.206738 4.909738 37 H 2.874394 4.204696 5.250113 5.291916 4.306343 38 H 1.080104 2.124025 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256095 9.406225 9.520417 8.510186 7.224792 43 H 7.745607 8.999749 9.366538 8.566509 7.241162 31 32 33 34 35 31 C 0.000000 32 H 15.211905 0.000000 33 H 12.888568 4.154640 0.000000 34 H 11.997312 5.009408 3.572253 0.000000 35 H 13.365399 5.625236 7.019788 4.248423 0.000000 36 H 8.610301 6.655279 5.400993 4.512646 5.829793 37 H 6.580143 10.663071 7.284523 6.992198 10.106258 38 H 4.566832 12.441861 9.307469 8.857458 11.472564 39 H 2.665477 14.556778 11.644461 11.036680 13.196294 40 H 2.667042 13.167247 11.389165 10.313652 11.154570 41 H 4.582822 10.756419 8.957264 7.908343 9.025030 42 H 10.843713 4.579111 3.826538 4.525507 6.120838 43 H 10.742672 5.144391 2.779159 4.438953 7.172006 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585166 2.201497 0.000000 39 H 8.301856 4.644656 2.446031 0.000000 40 H 6.531428 6.313594 4.946141 4.292323 0.000000 41 H 4.104436 4.788716 4.288762 4.944385 2.472119 42 H 2.671297 7.015213 8.421315 10.333200 8.852949 43 H 3.371086 6.043236 7.693362 9.814023 9.103055 41 42 43 41 H 0.000000 42 H 6.493647 0.000000 43 H 6.735273 1.779717 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): 0.3356624 0.0584122 0.0556086 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 2821.9890436133 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 = 2821.9538534896 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= -0.000075 0.000041 -0.000023 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2166. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 3369 2667. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1647. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2480 2402. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.84D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001211 -0.000000256 -0.000000558 2 9 -0.000001744 0.000002881 0.000000616 3 9 0.000001051 -0.000000011 0.000000412 4 8 -0.000001622 0.000000078 -0.000000604 5 1 -0.000001774 0.000000688 -0.000000355 6 7 -0.000002470 -0.000000412 -0.000001158 7 7 -0.000000816 -0.000000632 -0.000000599 8 7 -0.000001275 -0.000000780 -0.000000862 9 7 0.000000617 -0.000000296 0.000000103 10 7 0.000003635 -0.000000762 0.000001037 11 6 -0.000001597 -0.000000455 -0.000000788 12 6 -0.000002122 -0.000000633 -0.000001106 13 6 -0.000000668 -0.000000953 -0.000000672 14 6 -0.000000692 -0.000000034 -0.000000316 15 6 -0.000000463 0.000000680 0.000000204 16 6 -0.000001201 0.000001492 0.000000209 17 6 -0.000001041 0.000002187 0.000000580 18 6 -0.000000165 0.000002164 0.000000915 19 6 0.000000548 0.000001600 0.000000846 20 6 0.000000366 0.000000698 0.000000497 21 6 0.000000032 -0.000000139 -0.000000085 22 6 -0.000000132 -0.000000245 -0.000000098 23 6 -0.000000592 -0.000000386 -0.000000460 24 6 0.000000370 -0.000000363 -0.000000027 25 6 0.000001020 -0.000000450 0.000000170 26 6 0.000000766 -0.000000607 0.000000028 27 6 0.000001419 -0.000000689 0.000000245 28 6 0.000002391 -0.000000629 0.000000632 29 6 0.000002681 -0.000000475 0.000000802 30 6 0.000001996 -0.000000415 0.000000571 31 6 0.000003069 -0.000000692 0.000000906 32 1 -0.000001543 -0.000000281 -0.000000713 33 1 -0.000002636 -0.000000719 -0.000001332 34 1 -0.000001935 0.000001504 -0.000000066 35 1 -0.000000037 0.000002819 0.000001255 36 1 0.000000753 -0.000000204 0.000000205 37 1 -0.000001025 -0.000000431 -0.000000607 38 1 0.000000024 -0.000000649 -0.000000265 39 1 0.000001224 -0.000000791 0.000000119 40 1 0.000003396 -0.000000426 0.000001111 41 1 0.000002202 -0.000000297 0.000000717 42 1 0.000000084 -0.000001182 -0.000000500 43 1 -0.000000881 -0.000001497 -0.000001008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003635 RMS 0.000001161 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 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 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 88 DE= 9.09D-13 DEPred=-1.23D-11 R=-7.37D-02 Trust test=-7.37D-02 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00087 0.00330 0.00507 0.00613 0.00980 Eigenvalues --- 0.01171 0.01347 0.01517 0.01620 0.01840 Eigenvalues --- 0.01871 0.01884 0.01957 0.02085 0.02118 Eigenvalues --- 0.02121 0.02145 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02257 0.02278 Eigenvalues --- 0.02324 0.02375 0.02479 0.02501 0.02511 Eigenvalues --- 0.02721 0.02885 0.03798 0.04694 0.05421 Eigenvalues --- 0.05556 0.06424 0.06517 0.07171 0.07418 Eigenvalues --- 0.07963 0.08363 0.09125 0.12002 0.12717 Eigenvalues --- 0.14317 0.15750 0.15888 0.15945 0.15980 Eigenvalues --- 0.16004 0.16008 0.16016 0.16069 0.16097 Eigenvalues --- 0.16150 0.16732 0.19900 0.21509 0.22079 Eigenvalues --- 0.22713 0.23011 0.23078 0.23705 0.23815 Eigenvalues --- 0.23937 0.24332 0.24787 0.24917 0.25006 Eigenvalues --- 0.25180 0.25731 0.25870 0.26025 0.27105 Eigenvalues --- 0.28570 0.29707 0.33055 0.34117 0.34744 Eigenvalues --- 0.34923 0.35393 0.35535 0.35780 0.35857 Eigenvalues --- 0.35879 0.35931 0.35954 0.36134 0.36321 Eigenvalues --- 0.36447 0.36492 0.36824 0.38248 0.40933 Eigenvalues --- 0.41254 0.41355 0.42058 0.42436 0.42969 Eigenvalues --- 0.44036 0.45331 0.45728 0.46244 0.46348 Eigenvalues --- 0.46906 0.47151 0.47514 0.47719 0.50182 Eigenvalues --- 0.50379 0.52166 0.52258 0.52600 0.53502 Eigenvalues --- 0.53957 0.54880 0.56004 0.57454 0.57946 Eigenvalues --- 0.60832 0.67158 1.28877 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-1.23923273D-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: 0.47084 0.52916 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002593 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 3.33857 -0.00000 -0.00000 -0.00000 -0.00000 3.33857 R2 3.16845 -0.00000 0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 0.00000 -0.00000 0.00000 0.00000 2.54961 R4 2.60348 0.00000 -0.00000 -0.00000 -0.00000 2.60348 R5 1.82366 0.00000 -0.00000 0.00000 0.00000 1.82366 R6 2.66043 0.00000 -0.00000 0.00000 -0.00000 2.66043 R7 2.56481 -0.00000 -0.00000 -0.00000 -0.00000 2.56481 R8 2.49036 0.00000 -0.00000 0.00000 0.00000 2.49036 R9 2.55377 -0.00000 -0.00000 -0.00000 -0.00000 2.55377 R10 2.48893 0.00000 0.00000 0.00000 0.00000 2.48893 R11 2.53972 -0.00000 0.00000 -0.00000 -0.00000 2.53972 R12 2.71945 0.00000 -0.00000 0.00000 0.00000 2.71945 R13 2.53348 -0.00000 -0.00000 -0.00000 -0.00000 2.53348 R14 2.51833 -0.00000 0.00000 0.00000 0.00000 2.51833 R15 2.19015 -0.00000 0.00000 -0.00000 -0.00000 2.19015 R16 2.03587 -0.00000 -0.00000 0.00000 -0.00000 2.03587 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92227 -0.00000 -0.00000 -0.00000 -0.00000 2.92227 R19 2.04700 0.00000 -0.00000 0.00000 -0.00000 2.04700 R20 2.05588 0.00000 -0.00000 0.00000 0.00000 2.05588 R21 2.93882 -0.00000 0.00000 -0.00000 -0.00000 2.93882 R22 2.78266 -0.00000 0.00000 -0.00000 -0.00000 2.78266 R23 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R24 2.62786 0.00000 0.00000 0.00000 0.00000 2.62786 R25 2.61310 0.00000 -0.00000 0.00000 -0.00000 2.61310 R26 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R27 2.63003 0.00000 0.00000 -0.00000 0.00000 2.63003 R28 2.61775 0.00000 0.00000 0.00000 0.00000 2.61775 R29 2.05252 0.00000 -0.00000 0.00000 0.00000 2.05252 R30 2.58171 0.00000 0.00000 -0.00000 0.00000 2.58171 R31 2.60113 0.00000 0.00000 0.00000 0.00000 2.60113 R32 2.04223 -0.00000 -0.00000 0.00000 0.00000 2.04223 R33 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R34 2.03616 -0.00000 -0.00000 0.00000 -0.00000 2.03616 R35 2.77325 0.00000 0.00000 -0.00000 0.00000 2.77325 R36 2.64014 0.00000 0.00000 -0.00000 0.00000 2.64014 R37 2.64207 -0.00000 0.00000 -0.00000 0.00000 2.64207 R38 2.61230 0.00000 -0.00000 0.00000 -0.00000 2.61230 R39 2.04110 -0.00000 -0.00000 0.00000 -0.00000 2.04110 R40 2.64058 0.00000 -0.00000 -0.00000 -0.00000 2.64058 R41 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R42 2.64229 0.00000 -0.00000 0.00000 -0.00000 2.64229 R43 2.69855 0.00000 -0.00000 0.00000 0.00000 2.69855 R44 2.61004 0.00000 -0.00000 0.00000 0.00000 2.61004 R45 2.04086 0.00000 0.00000 0.00000 0.00000 2.04086 R46 2.04025 -0.00000 -0.00000 0.00000 -0.00000 2.04025 A1 1.55281 -0.00000 0.00000 0.00000 0.00000 1.55281 A2 1.90712 0.00000 0.00000 -0.00000 0.00000 1.90712 A3 1.78887 -0.00000 -0.00000 0.00000 -0.00000 1.78887 A4 1.78510 -0.00000 -0.00000 0.00000 -0.00000 1.78510 A5 1.91589 0.00000 -0.00000 0.00000 0.00000 1.91589 A6 2.10724 -0.00000 -0.00000 0.00000 -0.00000 2.10724 A7 2.25339 0.00000 -0.00000 0.00000 -0.00000 2.25339 A8 1.95723 0.00000 0.00000 0.00000 0.00000 1.95723 A9 2.01034 0.00000 0.00000 -0.00000 0.00000 2.01034 A10 2.15090 -0.00000 -0.00000 -0.00000 -0.00000 2.15090 A11 2.12192 -0.00000 -0.00000 0.00000 -0.00000 2.12192 A12 1.92446 0.00000 0.00000 -0.00000 -0.00000 1.92446 A13 2.21970 -0.00000 -0.00000 0.00000 -0.00000 2.21970 A14 2.13902 0.00000 0.00000 -0.00000 0.00000 2.13902 A15 1.92989 0.00000 -0.00000 -0.00000 -0.00000 1.92989 A16 1.87877 -0.00000 0.00000 -0.00000 -0.00000 1.87877 A17 1.91740 0.00000 -0.00000 0.00000 -0.00000 1.91740 A18 1.92798 0.00000 0.00000 0.00000 0.00000 1.92798 A19 1.88826 0.00000 -0.00000 0.00000 -0.00000 1.88826 A20 1.92181 -0.00000 0.00000 -0.00000 -0.00000 1.92181 A21 1.83125 0.00000 0.00000 -0.00000 0.00000 1.83125 A22 1.95281 -0.00000 -0.00000 0.00000 -0.00000 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0.00000 0.07767 D59 3.13592 0.00000 0.00000 -0.00000 -0.00000 3.13592 D60 -0.05089 -0.00000 -0.00000 -0.00000 -0.00000 -0.05089 D61 0.05206 -0.00000 0.00000 -0.00000 -0.00000 0.05206 D62 -3.13475 -0.00000 -0.00000 -0.00000 -0.00000 -3.13475 D63 -3.10158 0.00000 -0.00000 0.00000 0.00000 -3.10158 D64 0.08206 0.00000 0.00000 0.00000 0.00000 0.08206 D65 0.08591 0.00000 0.00000 0.00000 0.00000 0.08592 D66 -3.01363 0.00000 0.00000 0.00000 0.00000 -3.01363 D67 -0.03782 -0.00000 -0.00000 -0.00000 -0.00000 -0.03782 D68 3.05958 -0.00000 -0.00000 -0.00000 -0.00000 3.05958 D69 3.05048 0.00000 -0.00000 0.00000 -0.00000 3.05048 D70 -0.04363 -0.00000 -0.00000 -0.00000 -0.00000 -0.04363 D71 0.08517 -0.00000 0.00000 -0.00000 0.00000 0.08518 D72 -3.11610 0.00000 0.00000 -0.00000 0.00000 -3.11610 D73 -3.06508 -0.00000 0.00000 -0.00000 0.00000 -3.06508 D74 0.01683 -0.00000 0.00000 -0.00000 0.00000 0.01683 D75 0.00174 0.00000 -0.00000 -0.00000 -0.00000 0.00174 D76 3.13365 -0.00000 0.00000 0.00000 0.00000 3.13365 D77 -3.13332 0.00000 -0.00000 -0.00000 -0.00000 -3.13333 D78 -0.00141 -0.00000 -0.00000 0.00000 -0.00000 -0.00141 D79 -3.08869 -0.00000 -0.00004 -0.00000 -0.00004 -3.08873 D80 0.05396 -0.00000 -0.00004 -0.00000 -0.00004 0.05392 D81 0.06314 -0.00000 -0.00004 -0.00000 -0.00004 0.06310 D82 -3.07740 -0.00000 -0.00004 -0.00000 -0.00004 -3.07744 D83 -3.13849 0.00000 0.00000 -0.00000 0.00000 -3.13849 D84 0.00762 -0.00000 -0.00000 -0.00000 -0.00000 0.00762 D85 0.00205 0.00000 -0.00000 -0.00000 -0.00000 0.00205 D86 -3.13503 -0.00000 -0.00000 -0.00000 -0.00000 -3.13503 D87 3.13865 0.00000 -0.00000 0.00000 -0.00000 3.13865 D88 -0.00152 -0.00000 -0.00000 0.00000 -0.00000 -0.00152 D89 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D90 3.14110 -0.00000 0.00000 0.00000 0.00000 3.14110 D91 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D92 -3.14097 -0.00000 -0.00000 0.00000 -0.00000 -3.14097 D93 3.13654 0.00000 0.00000 0.00000 0.00000 3.13655 D94 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00380 D95 -0.00096 0.00000 0.00000 -0.00000 0.00000 -0.00096 D96 3.14090 0.00000 -0.00000 -0.00000 -0.00000 3.14090 D97 3.13939 0.00000 0.00000 0.00000 0.00000 3.13939 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00193 D99 0.00110 0.00000 0.00000 -0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 -0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 -0.00000 0.00000 -3.14077 D102 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00012 D103 0.00035 -0.00000 -0.00000 0.00000 -0.00000 0.00035 D104 3.14051 0.00000 -0.00000 0.00000 -0.00000 3.14051 D105 -3.14053 -0.00000 -0.00000 0.00000 -0.00000 -3.14053 D106 -0.00037 0.00000 -0.00000 -0.00000 -0.00000 -0.00037 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=-1.134324D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232988 5.345030 7.761932 2 9 0 -0.190507 7.364957 1.404118 3 9 0 2.984920 10.101591 4.850508 4 8 0 2.750453 5.900376 5.089308 5 1 0 1.807514 5.708604 5.015877 6 7 0 4.881589 6.221706 1.538580 7 7 0 4.823725 8.230828 2.567277 8 7 0 4.701906 7.230225 3.467404 9 7 0 1.897488 7.717778 8.766771 10 7 0 -0.126121 9.166919 15.928871 11 6 0 4.932426 7.573719 1.431011 12 6 0 4.726899 6.044479 2.835256 13 6 0 4.432866 7.515266 4.852069 14 6 0 2.936210 7.293472 5.171724 15 6 0 2.054724 8.057731 4.143423 16 6 0 1.276309 7.346433 3.231456 17 6 0 0.556280 8.057445 2.289046 18 6 0 0.540327 9.448888 2.264294 19 6 0 1.343761 10.158564 3.141664 20 6 0 2.091771 9.443500 4.033641 21 6 0 2.580966 7.822247 6.499323 22 6 0 2.227450 7.106036 7.620355 23 6 0 1.797230 5.503446 9.373219 24 6 0 1.660100 6.849269 9.749259 25 6 0 1.279789 7.324117 11.084756 26 6 0 1.086457 6.437881 12.147346 27 6 0 0.724787 6.907748 13.396091 28 6 0 0.552448 8.280026 13.595321 29 6 0 0.745418 9.175293 12.538751 30 6 0 1.106519 8.695444 11.294968 31 6 0 0.178045 8.769363 14.883568 32 1 0 5.059811 8.087032 0.492431 33 1 0 4.632986 5.108150 3.356888 34 1 0 1.257847 6.267788 3.199757 35 1 0 -0.142547 9.934025 1.572889 36 1 0 2.587619 8.896363 6.618275 37 1 0 1.651087 4.629205 9.985857 38 1 0 1.220069 5.374657 12.011964 39 1 0 0.576744 6.220012 14.215273 40 1 0 0.611341 10.235034 12.697893 41 1 0 1.257341 9.376959 10.471289 42 1 0 4.710497 8.546193 5.035052 43 1 0 5.017466 6.852207 5.486244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097551 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802505 4.447515 4.551040 0.965040 0.000000 6 N 6.820099 5.201082 5.442400 4.153633 4.669561 7 N 6.482607 5.219692 3.477657 4.011247 4.631931 8 N 5.300235 5.311403 3.620187 2.864829 3.618095 9 N 2.598499 7.661127 4.711920 4.189777 4.256064 10 N 9.320468 14.636245 11.544796 11.680800 11.610010 11 C 7.234264 5.127255 4.677165 4.576486 5.108326 12 C 5.566054 5.288922 4.853440 3.001309 3.659335 13 C 4.244608 5.769448 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407840 1.951935 15 C 4.525940 3.608988 2.354272 2.456200 2.518072 16 C 5.044409 2.343300 3.623751 2.777732 2.479681 17 C 6.334116 1.349196 4.078959 4.160386 3.810282 18 C 7.066171 2.369977 3.618088 5.045523 4.813179 19 C 6.731100 3.630053 2.369978 4.889199 4.850761 20 C 5.542342 4.055062 1.377705 3.755267 3.872343 21 C 2.802119 5.818187 2.842038 2.389656 2.695613 22 C 1.766696 6.674965 4.149599 2.851902 2.985376 23 C 1.676672 8.421573 6.558084 4.406595 4.362182 24 C 2.557422 8.563413 6.027479 4.878976 4.871114 25 C 3.983282 9.791741 7.034749 6.335241 6.302354 26 C 4.662694 10.858502 8.382767 7.271430 7.204833 27 C 6.038254 12.035540 9.398714 8.609341 8.534532 28 C 6.742911 12.248051 9.257796 9.101989 9.044018 29 C 6.300935 11.319599 8.061172 8.380897 8.351025 30 C 4.997655 10.063866 6.858331 7.001795 6.988533 31 C 8.164959 13.557425 10.503128 10.525013 10.459194 32 H 8.267717 5.377583 5.230339 5.589802 6.057716 33 H 5.022003 5.672087 5.466395 2.678215 3.331079 34 H 4.755609 2.554570 4.517278 2.435830 1.978158 35 H 8.062648 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103329 2.176103 3.367520 3.652130 37 H 2.407666 9.193588 7.622200 5.176936 5.088249 38 H 4.369171 10.884733 8.760425 7.109262 7.028644 39 H 6.719699 12.885079 10.419443 9.386715 9.295441 40 H 7.134815 11.680310 8.199582 9.014190 8.996264 41 H 4.954690 9.399894 5.924762 6.578885 6.597048 42 H 4.880714 6.212797 2.330436 3.293185 4.059507 43 H 3.899187 6.636991 3.885086 2.490561 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961773 6.874577 6.015460 0.000000 10 N 15.518759 14.279686 13.503658 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781472 14.308885 13 C 3.585227 2.425917 1.439071 4.668410 12.091645 14 C 4.258276 3.350297 2.454870 3.766078 11.340365 15 C 4.259972 3.190857 2.854705 4.638495 12.036742 16 C 4.138706 3.715838 3.435679 5.582425 12.903694 17 C 4.758302 4.280018 4.388512 6.623831 13.701876 18 C 5.457831 4.463515 4.867101 6.864461 13.683724 19 C 5.530367 4.019482 4.467484 6.156775 12.909553 20 C 4.938458 3.329320 3.468720 5.041665 12.103389 21 C 5.697680 4.545095 3.747187 2.370522 9.902163 22 C 6.694362 5.791321 4.835842 1.340661 8.877948 23 C 8.450487 7.932158 6.804232 2.298064 7.752218 24 C 8.842345 7.968569 6.989951 1.332645 6.837375 25 C 10.262443 9.269793 8.351273 2.430962 5.370098 26 C 11.269236 10.438370 9.436137 3.704618 4.818498 27 C 12.583728 11.653971 10.700481 4.843757 3.498982 28 C 12.974711 11.826410 10.995216 5.043823 2.586985 29 C 12.117563 10.814569 10.085952 4.204693 3.500366 30 C 10.749773 9.497688 8.737530 2.823693 4.818168 31 C 14.377155 13.174346 12.375907 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865739 16.320040 33 H 2.146638 3.226606 2.126069 6.599996 14.041989 34 H 3.986620 4.119349 3.586009 5.788200 13.128239 35 H 6.246954 5.343552 5.862461 7.799066 14.376471 36 H 6.182183 4.674793 4.144178 2.545855 9.701793 37 H 9.183065 8.835873 7.652649 3.329590 7.685618 38 H 11.127263 10.504578 9.411473 4.059604 5.615660 39 H 13.387690 12.560097 11.556565 5.802917 3.480617 40 H 12.604446 11.153044 10.533922 4.841949 3.481945 41 H 10.143179 8.746778 8.094931 2.463341 5.634118 42 H 4.202122 2.490420 2.046795 4.746052 11.935386 43 H 4.000006 3.233961 2.078026 4.609266 11.868565 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249276 3.197754 1.546399 0.000000 15 C 3.984046 3.592354 2.540080 1.555157 0.000000 16 C 4.081722 3.709263 3.552287 2.553961 1.394116 17 C 4.485629 4.663093 4.678778 3.815436 2.384124 18 C 4.847799 5.426175 5.058392 4.340417 2.785649 19 C 4.741970 5.335279 4.410792 3.855618 2.433616 20 C 4.282416 4.464680 3.141439 2.575060 1.390604 21 C 5.592756 4.603355 2.497442 1.472522 2.425417 22 C 6.770790 5.501938 3.562968 2.556026 3.608963 23 C 8.786020 7.184751 5.606675 4.706807 5.825928 24 C 8.968065 7.606338 5.666944 4.772798 5.748173 25 C 10.324672 9.031849 6.987476 6.140734 7.022878 26 C 11.442091 10.006129 8.098166 7.267251 8.223396 27 C 12.700822 11.326667 9.333769 8.525221 9.418230 28 C 12.948108 11.755965 9.596195 8.809801 9.573119 29 C 11.978229 10.945867 8.685508 7.912895 8.569991 30 C 10.639242 9.576090 7.346316 6.542738 7.242262 31 C 14.317995 13.163544 10.968466 10.203218 10.926072 32 H 1.077335 3.125969 4.441443 5.199538 4.728758 33 H 3.142880 1.075933 2.840743 3.308823 3.995761 34 H 4.282108 3.495289 3.790393 2.785244 2.174722 35 H 5.598798 6.358745 6.126812 5.422442 3.867315 36 H 5.844246 5.198172 2.903765 2.187073 2.666865 37 H 9.624071 7.911683 6.513327 5.650287 6.786144 38 H 11.426899 9.846750 8.134394 7.308616 8.355205 39 H 13.573571 12.114429 10.208671 9.407719 10.344264 40 H 12.357062 11.479119 9.141015 8.408390 8.944436 41 H 9.923938 9.025091 6.717552 5.936743 6.512915 42 H 3.739528 3.331358 1.083224 2.176254 2.843717 43 H 4.119797 2.786502 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550702 4.677724 4.974499 4.273515 2.991215 22 C 4.497210 5.667526 6.084631 5.491585 4.283301 23 C 6.433445 7.632062 8.226976 7.791536 6.642430 24 C 6.547993 7.637596 8.002287 7.396743 6.291634 25 C 7.853332 8.855831 9.102857 8.433913 7.407383 26 C 8.964073 10.004507 10.345972 9.747410 8.710719 27 C 10.189034 11.167660 11.419646 10.775166 9.795619 28 C 10.430976 11.308466 11.391161 10.650541 9.754430 29 C 9.500121 10.312216 10.280145 9.467316 8.615190 30 C 8.177339 9.045244 9.079720 8.286940 7.365947 31 C 11.789937 12.620296 12.642748 11.881123 11.038013 32 H 4.729232 4.848761 5.041814 5.011857 4.815541 33 H 4.036450 5.143750 6.065116 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948716 4.855135 4.842916 3.902199 2.688039 37 H 7.290111 8.496607 9.169823 8.804046 7.668149 38 H 8.999354 10.108070 10.586711 10.078853 8.998276 39 H 11.063564 12.066958 12.379534 11.778171 10.786650 40 H 9.919658 10.634331 10.463414 9.584560 8.825387 41 H 7.519213 8.317554 8.238570 7.371688 6.491842 42 H 4.060299 5.003693 5.087463 4.185639 2.943758 43 H 4.395974 5.619329 6.096596 5.470390 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792430 3.598290 2.551851 1.467538 0.000000 26 C 6.004181 4.716136 3.012332 2.499826 1.397100 27 C 7.200494 5.971301 4.393825 3.765318 2.413226 28 C 7.394432 6.315386 5.204327 4.250429 2.783114 29 C 6.455591 5.537947 4.960782 3.745437 2.413816 30 C 5.092610 4.157581 3.789334 2.470634 1.398124 31 C 8.773062 7.727935 6.606960 5.678414 4.211122 32 H 6.503655 7.732524 9.807536 9.938760 11.272442 33 H 4.631631 5.287278 6.662884 7.261677 8.710590 34 H 3.879964 4.602660 6.243940 6.587556 7.955471 35 H 6.012228 7.084226 9.178121 8.922907 9.965454 36 H 1.080704 2.083065 4.441432 3.854082 4.912416 37 H 4.818310 3.473108 1.077488 2.232654 2.933937 38 H 6.183198 4.826874 2.704195 2.736410 2.159553 39 H 8.131417 6.855859 5.044654 4.638417 3.393148 40 H 6.937091 6.179306 5.903195 4.610612 3.394477 41 H 4.466053 3.771741 4.062184 2.659465 2.142663 42 H 2.683857 3.863078 6.046911 5.865852 7.061313 43 H 2.811376 3.521796 5.224716 5.426344 6.748056 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423538 13.663366 13.857824 12.841812 11.519266 33 H 9.571740 10.922371 11.468962 10.768540 9.397753 34 H 8.950847 10.230295 10.611995 9.794538 8.452742 35 H 11.205026 12.235143 12.155558 11.027886 9.879932 36 H 6.234441 7.305034 7.293899 6.206734 4.909734 37 H 2.874395 4.204698 5.250117 5.291920 4.306347 38 H 1.080104 2.124024 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256111 9.406240 9.520421 8.510177 7.224782 43 H 7.745630 8.999770 9.366545 8.566503 7.241153 31 32 33 34 35 31 C 0.000000 32 H 15.211905 0.000000 33 H 12.888574 4.154640 0.000000 34 H 11.997304 5.009410 3.572256 0.000000 35 H 13.365380 5.625238 7.019789 4.248423 0.000000 36 H 8.610299 6.655277 5.400994 4.512645 5.829791 37 H 6.580147 10.663072 7.284528 6.992192 10.106249 38 H 4.566832 12.441874 9.307490 8.857432 11.472525 39 H 2.665477 14.556787 11.644478 11.036656 13.196255 40 H 2.667042 13.167236 11.389159 10.313660 11.154580 41 H 4.582822 10.756407 8.957255 7.908358 9.025050 42 H 10.843716 4.579111 3.826537 4.525509 6.120840 43 H 10.742680 5.144391 2.779158 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585171 2.201495 0.000000 39 H 8.301859 4.644657 2.446030 0.000000 40 H 6.531422 6.313598 4.946141 4.292323 0.000000 41 H 4.104428 4.788720 4.288762 4.944385 2.472119 42 H 2.671296 7.015216 8.421343 10.333222 8.852931 43 H 3.371087 6.043241 7.693399 9.814053 9.103040 41 42 43 41 H 0.000000 42 H 6.493622 0.000000 43 H 6.735249 1.779717 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): 0.3356620 0.0584122 0.0556087 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 2821.9891784801 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 = 2821.9539883568 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 749. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3302 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 749. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1756 1272. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.54D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001202 -0.000000261 -0.000000591 2 9 -0.000001742 0.000002890 0.000000625 3 9 0.000001005 -0.000000040 0.000000364 4 8 -0.000001623 0.000000067 -0.000000591 5 1 -0.000001759 0.000000705 -0.000000363 6 7 -0.000002440 -0.000000432 -0.000001122 7 7 -0.000000843 -0.000000632 -0.000000618 8 7 -0.000001228 -0.000000792 -0.000000823 9 7 0.000000623 -0.000000287 0.000000114 10 7 0.000003632 -0.000000755 0.000001069 11 6 -0.000001598 -0.000000422 -0.000000804 12 6 -0.000002182 -0.000000652 -0.000001131 13 6 -0.000000642 -0.000000953 -0.000000669 14 6 -0.000000696 -0.000000084 -0.000000291 15 6 -0.000000505 0.000000799 0.000000135 16 6 -0.000001226 0.000001487 0.000000194 17 6 -0.000001036 0.000002174 0.000000585 18 6 -0.000000140 0.000002213 0.000000933 19 6 0.000000592 0.000001434 0.000000901 20 6 0.000000379 0.000000786 0.000000494 21 6 0.000000034 -0.000000162 -0.000000060 22 6 -0.000000104 -0.000000213 -0.000000152 23 6 -0.000000640 -0.000000371 -0.000000400 24 6 0.000000344 -0.000000382 -0.000000028 25 6 0.000001039 -0.000000470 0.000000188 26 6 0.000000777 -0.000000602 0.000000030 27 6 0.000001442 -0.000000662 0.000000251 28 6 0.000002382 -0.000000608 0.000000644 29 6 0.000002649 -0.000000495 0.000000822 30 6 0.000001978 -0.000000403 0.000000591 31 6 0.000003086 -0.000000714 0.000000824 32 1 -0.000001537 -0.000000279 -0.000000717 33 1 -0.000002634 -0.000000711 -0.000001333 34 1 -0.000001930 0.000001503 -0.000000067 35 1 -0.000000035 0.000002820 0.000001244 36 1 0.000000761 -0.000000204 0.000000201 37 1 -0.000001023 -0.000000437 -0.000000586 38 1 0.000000051 -0.000000658 -0.000000276 39 1 0.000001237 -0.000000789 0.000000118 40 1 0.000003386 -0.000000440 0.000001103 41 1 0.000002185 -0.000000297 0.000000702 42 1 0.000000076 -0.000001181 -0.000000501 43 1 -0.000000891 -0.000001491 -0.000001012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003632 RMS 0.000001160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000038 RMS 0.000000008 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 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 89 DE= 6.37D-12 DEPred=-1.13D-11 R=-5.61D-01 Trust test=-5.61D-01 RLast= 8.33D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00088 0.00353 0.00512 0.00611 0.00971 Eigenvalues --- 0.01172 0.01347 0.01510 0.01620 0.01839 Eigenvalues --- 0.01871 0.01880 0.01965 0.02083 0.02118 Eigenvalues --- 0.02120 0.02140 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02232 0.02253 0.02257 0.02276 Eigenvalues --- 0.02322 0.02378 0.02479 0.02499 0.02510 Eigenvalues --- 0.02721 0.02887 0.03793 0.04690 0.05417 Eigenvalues --- 0.05555 0.06431 0.06506 0.07170 0.07374 Eigenvalues --- 0.07960 0.08360 0.09121 0.11941 0.12697 Eigenvalues --- 0.14181 0.15746 0.15880 0.15942 0.15977 Eigenvalues --- 0.16004 0.16007 0.16016 0.16067 0.16095 Eigenvalues --- 0.16151 0.16724 0.19933 0.21452 0.22074 Eigenvalues --- 0.22709 0.23011 0.23068 0.23707 0.23817 Eigenvalues --- 0.23919 0.24314 0.24786 0.24913 0.25004 Eigenvalues --- 0.25175 0.25729 0.25869 0.26018 0.27110 Eigenvalues --- 0.28568 0.29708 0.33049 0.34058 0.34732 Eigenvalues --- 0.34923 0.35397 0.35533 0.35780 0.35858 Eigenvalues --- 0.35879 0.35929 0.35954 0.36129 0.36321 Eigenvalues --- 0.36444 0.36490 0.36824 0.38249 0.40924 Eigenvalues --- 0.41263 0.41320 0.41956 0.42363 0.42969 Eigenvalues --- 0.44029 0.45321 0.45698 0.46240 0.46343 Eigenvalues --- 0.46905 0.47152 0.47515 0.47712 0.50192 Eigenvalues --- 0.50372 0.52063 0.52230 0.52592 0.53492 Eigenvalues --- 0.53989 0.54855 0.55988 0.57457 0.57951 Eigenvalues --- 0.60841 0.67119 1.28876 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-1.34392671D-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= 8.76045351D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001896 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 3.33857 0.00000 0.00000 0.00000 0.00000 3.33857 R2 3.16845 0.00000 0.00000 0.00000 0.00000 3.16845 R3 2.54961 0.00000 0.00000 0.00000 0.00000 2.54961 R4 2.60348 -0.00000 0.00000 -0.00000 -0.00000 2.60348 R5 1.82366 -0.00000 0.00000 -0.00000 -0.00000 1.82366 R6 2.66043 0.00000 0.00000 0.00000 0.00000 2.66043 R7 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R8 2.49036 -0.00000 0.00000 -0.00000 -0.00000 2.49036 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48893 -0.00000 0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 0.00000 0.00000 0.00000 0.00000 2.53972 R12 2.71945 0.00000 0.00000 -0.00000 -0.00000 2.71945 R13 2.53348 0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.51833 0.00000 0.00000 -0.00000 -0.00000 2.51833 R15 2.19015 0.00000 0.00000 0.00000 0.00000 2.19015 R16 2.03587 0.00000 0.00000 0.00000 0.00000 2.03587 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92227 -0.00000 0.00000 0.00000 0.00000 2.92227 R19 2.04700 -0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05588 -0.00000 0.00000 0.00000 0.00000 2.05588 R21 2.93882 0.00000 0.00000 0.00000 0.00000 2.93882 R22 2.78266 0.00000 0.00000 0.00000 0.00000 2.78266 R23 2.63450 0.00000 0.00000 -0.00000 -0.00000 2.63450 R24 2.62786 -0.00000 0.00000 -0.00000 -0.00000 2.62786 R25 2.61310 -0.00000 0.00000 0.00000 0.00000 2.61310 R26 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R27 2.63003 0.00000 0.00000 -0.00000 -0.00000 2.63003 R28 2.61775 0.00000 0.00000 0.00000 0.00000 2.61775 R29 2.05252 0.00000 0.00000 0.00000 0.00000 2.05252 R30 2.58171 -0.00000 0.00000 -0.00000 -0.00000 2.58171 R31 2.60113 -0.00000 0.00000 -0.00000 -0.00000 2.60113 R32 2.04223 -0.00000 0.00000 -0.00000 -0.00000 2.04223 R33 2.65333 0.00000 0.00000 -0.00000 -0.00000 2.65333 R34 2.03616 0.00000 0.00000 0.00000 0.00000 2.03616 R35 2.77325 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2.25339 A8 1.95723 0.00000 0.00000 -0.00000 -0.00000 1.95723 A9 2.01034 0.00000 0.00000 -0.00000 -0.00000 2.01034 A10 2.15090 -0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 -0.00000 0.00000 0.00000 0.00000 2.12192 A12 1.92446 0.00000 0.00000 -0.00000 -0.00000 1.92446 A13 2.21970 0.00000 0.00000 0.00000 0.00000 2.21970 A14 2.13902 -0.00000 0.00000 -0.00000 -0.00000 2.13902 A15 1.92989 -0.00000 0.00000 0.00000 0.00000 1.92989 A16 1.87877 0.00000 0.00000 -0.00000 -0.00000 1.87877 A17 1.91740 -0.00000 0.00000 0.00000 0.00000 1.91740 A18 1.92798 0.00000 0.00000 -0.00000 -0.00000 1.92798 A19 1.88826 -0.00000 0.00000 0.00000 0.00000 1.88826 A20 1.92181 0.00000 0.00000 0.00000 0.00000 1.92181 A21 1.83125 -0.00000 0.00000 -0.00000 -0.00000 1.83125 A22 1.95281 0.00000 0.00000 0.00000 0.00000 1.95281 A23 1.95658 -0.00000 0.00000 -0.00000 -0.00000 1.95658 A24 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A25 1.94803 0.00000 0.00000 -0.00000 -0.00000 1.94803 A26 1.85764 0.00000 0.00000 0.00000 0.00000 1.85764 A27 2.09242 0.00000 0.00000 -0.00000 -0.00000 2.09242 A28 2.12566 -0.00000 0.00000 -0.00000 -0.00000 2.12566 A29 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 A30 2.06487 -0.00000 0.00000 0.00000 0.00000 2.06487 A31 2.13967 0.00000 0.00000 -0.00000 -0.00000 2.13967 A32 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A33 2.06157 0.00000 0.00000 0.00000 0.00000 2.06157 A34 2.08879 0.00000 0.00000 0.00000 0.00000 2.08879 A35 2.13195 -0.00000 0.00000 -0.00000 -0.00000 2.13195 A36 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A37 2.05453 0.00000 0.00000 0.00000 0.00000 2.05453 A38 2.14004 0.00000 0.00000 0.00000 0.00000 2.14004 A39 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 A40 2.03362 -0.00000 0.00000 0.00000 0.00000 2.03362 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.16342 -0.00000 0.00000 -0.00000 -0.00000 2.16342 A43 2.22609 -0.00000 0.00000 -0.00000 -0.00000 2.22609 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01429 0.00000 0.00000 0.00000 0.00000 2.01429 A46 1.96825 -0.00000 0.00000 0.00000 0.00000 1.96825 A47 2.19335 -0.00000 0.00000 -0.00000 -0.00000 2.19335 A48 2.12024 0.00000 0.00000 -0.00000 -0.00000 2.12024 A49 1.95338 -0.00000 0.00000 -0.00000 -0.00000 1.95338 A50 2.10018 -0.00000 0.00000 0.00000 0.00000 2.10018 A51 2.22961 0.00000 0.00000 -0.00000 -0.00000 2.22961 A52 1.99306 -0.00000 0.00000 0.00000 0.00000 1.99306 A53 2.10157 0.00000 0.00000 0.00000 0.00000 2.10157 A54 2.18851 -0.00000 0.00000 -0.00000 -0.00000 2.18851 A55 2.12087 0.00000 0.00000 -0.00000 -0.00000 2.12087 A56 2.07865 0.00000 0.00000 0.00000 0.00000 2.07865 A57 2.08366 -0.00000 0.00000 0.00000 0.00000 2.08366 A58 2.10324 -0.00000 0.00000 -0.00000 -0.00000 2.10324 A59 2.10828 0.00000 0.00000 -0.00000 -0.00000 2.10828 A60 2.07165 0.00000 0.00000 0.00000 0.00000 2.07166 A61 2.08848 0.00000 0.00000 -0.00000 -0.00000 2.08848 A62 2.09983 -0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09488 0.00000 0.00000 -0.00000 -0.00000 2.09488 A64 2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A65 2.09150 -0.00000 0.00000 -0.00000 -0.00000 2.09150 A66 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A67 2.08761 0.00000 0.00000 -0.00000 -0.00000 2.08761 A68 2.09416 0.00000 0.00000 0.00000 0.00000 2.09416 A69 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A70 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A71 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A73 3.14200 -0.00000 0.00000 0.00000 0.00000 3.14200 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00594 -0.00000 0.00000 -0.00000 -0.00000 -0.00594 D2 3.08046 -0.00000 0.00000 -0.00000 -0.00000 3.08046 D3 0.00231 0.00000 0.00000 -0.00000 -0.00000 0.00231 D4 3.13792 0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.84931 0.00000 0.00000 -0.00000 -0.00000 -2.84931 D6 -0.76889 -0.00000 0.00000 -0.00000 -0.00000 -0.76889 D7 1.31659 0.00000 0.00000 0.00000 0.00000 1.31659 D8 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D9 3.13666 -0.00000 0.00000 -0.00000 -0.00000 3.13666 D10 -0.01124 -0.00000 0.00000 -0.00000 -0.00000 -0.01124 D11 3.13337 -0.00000 0.00000 -0.00000 -0.00000 3.13337 D12 -0.01275 -0.00000 0.00000 0.00000 0.00000 -0.01275 D13 -3.04142 -0.00000 0.00000 -0.00000 -0.00000 -3.04142 D14 0.00595 0.00000 0.00000 -0.00000 -0.00000 0.00595 D15 -3.12773 0.00000 0.00000 0.00000 0.00000 -3.12773 D16 0.01589 0.00000 0.00000 0.00000 0.00000 0.01589 D17 -3.12856 0.00000 0.00000 0.00000 0.00000 -3.12856 D18 3.03232 0.00000 0.00000 0.00000 0.00000 3.03233 D19 -0.11212 0.00000 0.00000 0.00000 0.00000 -0.11212 D20 1.76021 0.00000 0.00000 0.00000 0.00000 1.76021 D21 -0.34729 0.00000 0.00000 0.00000 0.00000 -0.34728 D22 -2.43999 -0.00000 0.00000 0.00000 0.00000 -2.43999 D23 -1.24429 0.00000 0.00000 0.00000 0.00000 -1.24429 D24 2.93140 0.00000 0.00000 0.00000 0.00000 2.93140 D25 0.83869 -0.00000 0.00000 0.00000 0.00000 0.83870 D26 0.00804 0.00000 0.00000 0.00000 0.00000 0.00804 D27 -3.08098 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0.10710 0.00000 0.00000 0.00000 0.00000 0.10711 D46 -3.02570 0.00000 0.00000 0.00000 0.00000 -3.02570 D47 -1.94156 0.00000 0.00000 0.00000 0.00000 -1.94156 D48 1.20882 0.00000 0.00000 0.00000 0.00000 1.20882 D49 2.24751 0.00000 0.00000 0.00000 0.00000 2.24751 D50 -0.88530 0.00000 0.00000 0.00000 0.00000 -0.88530 D51 -3.08673 0.00000 0.00000 0.00000 0.00000 -3.08673 D52 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D53 -0.02846 0.00000 0.00000 0.00000 0.00000 -0.02846 D54 3.05321 -0.00000 0.00000 -0.00000 -0.00000 3.05321 D55 0.03888 -0.00000 0.00000 -0.00000 -0.00000 0.03888 D56 3.13427 -0.00000 0.00000 -0.00000 -0.00000 3.13427 D57 -3.01772 0.00000 0.00000 -0.00000 -0.00000 -3.01772 D58 0.07767 -0.00000 0.00000 -0.00000 -0.00000 0.07767 D59 3.13592 -0.00000 0.00000 0.00000 0.00000 3.13592 D60 -0.05089 0.00000 0.00000 0.00000 0.00000 -0.05089 D61 0.05206 0.00000 0.00000 0.00000 0.00000 0.05206 D62 -3.13475 0.00000 0.00000 0.00000 0.00000 -3.13475 D63 -3.10158 -0.00000 0.00000 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D82 -3.07744 0.00000 0.00000 0.00003 0.00003 -3.07741 D83 -3.13849 -0.00000 0.00000 -0.00000 -0.00000 -3.13849 D84 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D85 0.00205 -0.00000 0.00000 0.00000 0.00000 0.00205 D86 -3.13503 0.00000 0.00000 0.00000 0.00000 -3.13503 D87 3.13865 -0.00000 0.00000 0.00000 0.00000 3.13865 D88 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D89 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D90 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D91 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D94 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D97 3.13939 -0.00000 0.00000 -0.00000 -0.00000 3.13939 D98 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D106 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 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=-1.767283D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232976 5.345030 7.761930 2 9 0 -0.190501 7.364970 1.404109 3 9 0 2.984926 10.101590 4.850510 4 8 0 2.750443 5.900376 5.089307 5 1 0 1.807503 5.708608 5.015873 6 7 0 4.881588 6.221699 1.538584 7 7 0 4.823730 8.230820 2.567280 8 7 0 4.701905 7.230219 3.467407 9 7 0 1.897485 7.717779 8.766771 10 7 0 -0.126112 9.166917 15.928875 11 6 0 4.932432 7.573711 1.431015 12 6 0 4.726894 6.044472 2.835259 13 6 0 4.432863 7.515260 4.852071 14 6 0 2.936206 7.293471 5.171723 15 6 0 2.054724 8.057735 4.143421 16 6 0 1.276309 7.346440 3.231452 17 6 0 0.556286 8.057456 2.289040 18 6 0 0.540338 9.448898 2.264289 19 6 0 1.343772 10.158570 3.141661 20 6 0 2.091777 9.443504 4.033640 21 6 0 2.580962 7.822246 6.499323 22 6 0 2.227443 7.106036 7.620354 23 6 0 1.797220 5.503446 9.373218 24 6 0 1.660095 6.849270 9.749258 25 6 0 1.279788 7.324116 11.084756 26 6 0 1.086489 6.437883 12.147355 27 6 0 0.724822 6.907750 13.396100 28 6 0 0.552452 8.280025 13.595323 29 6 0 0.745387 9.175289 12.538745 30 6 0 1.106487 8.695441 11.294961 31 6 0 0.178052 8.769361 14.883572 32 1 0 5.059820 8.087024 0.492435 33 1 0 4.632976 5.108143 3.356890 34 1 0 1.257844 6.267795 3.199752 35 1 0 -0.142532 9.934039 1.572882 36 1 0 2.587617 8.896363 6.618275 37 1 0 1.651073 4.629206 9.985855 38 1 0 1.220129 5.374662 12.011978 39 1 0 0.576806 6.220015 14.215289 40 1 0 0.611286 10.235028 12.697881 41 1 0 1.257282 9.376954 10.471276 42 1 0 4.710497 8.546186 5.035056 43 1 0 5.017460 6.852199 5.486248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097555 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802506 4.447516 4.551040 0.965040 0.000000 6 N 6.820097 5.201080 5.442402 4.153632 4.669561 7 N 6.482606 5.219691 3.477660 4.011248 4.631932 8 N 5.300233 5.311402 3.620188 2.864829 3.618094 9 N 2.598499 7.661132 4.711920 4.189777 4.256066 10 N 9.320467 14.636256 11.544798 11.680800 11.610012 11 C 7.234263 5.127254 4.677167 4.576486 5.108326 12 C 5.566052 5.288920 4.853441 3.001309 3.659334 13 C 4.244606 5.769448 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407841 1.951935 15 C 4.525941 3.608988 2.354272 2.456200 2.518072 16 C 5.044411 2.343300 3.623751 2.777732 2.479682 17 C 6.334119 1.349196 4.078959 4.160386 3.810282 18 C 7.066174 2.369977 3.618088 5.045523 4.813179 19 C 6.731102 3.630053 2.369978 4.889199 4.850761 20 C 5.542343 4.055062 1.377704 3.755267 3.872343 21 C 2.802119 5.818188 2.842038 2.389656 2.695613 22 C 1.766697 6.674969 4.149598 2.851902 2.985377 23 C 1.676672 8.421580 6.558084 4.406595 4.362184 24 C 2.557422 8.563420 6.027479 4.878976 4.871116 25 C 3.983281 9.791749 7.034749 6.335241 6.302356 26 C 4.662694 10.858523 8.382766 7.271430 7.204840 27 C 6.038253 12.035561 9.398713 8.609341 8.534538 28 C 6.742910 12.248061 9.257796 9.101989 9.044020 29 C 6.300935 11.319597 8.061174 8.380897 8.351022 30 C 4.997654 10.063861 6.858334 7.001795 6.988529 31 C 8.164958 13.557436 10.503129 10.525013 10.459196 32 H 8.267716 5.377582 5.230342 5.589802 6.057716 33 H 5.022000 5.672085 5.466395 2.678214 3.331077 34 H 4.755612 2.554570 4.517278 2.435830 1.978159 35 H 8.062652 2.575053 4.533422 6.083172 5.788877 36 H 3.747757 6.103329 2.176102 3.367520 3.652130 37 H 2.407667 9.193594 7.622200 5.176937 5.088251 38 H 4.369170 10.884764 8.760421 7.109262 7.028656 39 H 6.719698 12.885108 10.419441 9.386715 9.295450 40 H 7.134815 11.680299 8.199586 9.014189 8.996258 41 H 4.954690 9.399876 5.924767 6.578884 6.597039 42 H 4.880713 6.212795 2.330436 3.293185 4.059507 43 H 3.899184 6.636991 3.885086 2.490561 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961772 6.874577 6.015459 0.000000 10 N 15.518758 14.279686 13.503656 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781471 14.308882 13 C 3.585227 2.425917 1.439071 4.668408 12.091642 14 C 4.258276 3.350298 2.454870 3.766078 11.340366 15 C 4.259972 3.190858 2.854705 4.638497 12.036746 16 C 4.138705 3.715837 3.435678 5.582429 12.903700 17 C 4.758301 4.280018 4.388511 6.623835 13.701886 18 C 5.457830 4.463515 4.867101 6.864466 13.683734 19 C 5.530367 4.019483 4.467484 6.156779 12.909561 20 C 4.938459 3.329321 3.468720 5.041667 12.103394 21 C 5.697680 4.545096 3.747187 2.370522 9.902164 22 C 6.694361 5.791321 4.835840 1.340661 8.877948 23 C 8.450485 7.932157 6.804229 2.298064 7.752217 24 C 8.842343 7.968568 6.989949 1.332645 6.837374 25 C 10.262441 9.269792 8.351270 2.430962 5.370098 26 C 11.269229 10.438363 9.436128 3.704618 4.818498 27 C 12.583722 11.653965 10.700473 4.843756 3.498982 28 C 12.974709 11.826410 10.995214 5.043823 2.586985 29 C 12.117566 10.814574 10.085956 4.204694 3.500366 30 C 10.749776 9.497694 8.737535 2.823694 4.818168 31 C 14.377153 13.174346 12.375905 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865740 16.320041 33 H 2.146638 3.226606 2.126069 6.599994 14.041985 34 H 3.986618 4.119348 3.586008 5.788203 13.128245 35 H 6.246953 5.343551 5.862460 7.799072 14.376484 36 H 6.182183 4.674795 4.144179 2.545855 9.701794 37 H 9.183064 8.835872 7.652647 3.329589 7.685616 38 H 11.127252 10.504565 9.411458 4.059603 5.615660 39 H 13.387681 12.560088 11.556553 5.802916 3.480617 40 H 12.604452 11.153054 10.533931 4.841950 3.481944 41 H 10.143186 8.746789 8.094942 2.463343 5.634118 42 H 4.202122 2.490420 2.046795 4.746051 11.935384 43 H 4.000006 3.233960 2.078026 4.609262 11.868559 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513405 0.000000 14 C 4.249276 3.197754 1.546400 0.000000 15 C 3.984046 3.592354 2.540080 1.555157 0.000000 16 C 4.081722 3.709262 3.552287 2.553961 1.394116 17 C 4.485629 4.663092 4.678777 3.815436 2.384124 18 C 4.847799 5.426174 5.058392 4.340417 2.785649 19 C 4.741971 5.335279 4.410791 3.855618 2.433616 20 C 4.282418 4.464681 3.141439 2.575060 1.390604 21 C 5.592756 4.603354 2.497442 1.472522 2.425418 22 C 6.770790 5.501937 3.562967 2.556026 3.608965 23 C 8.786019 7.184748 5.606672 4.706807 5.825931 24 C 8.968064 7.606335 5.666941 4.772798 5.748176 25 C 10.324671 9.031846 6.987474 6.140734 7.022881 26 C 11.442085 10.006120 8.098155 7.267249 8.223402 27 C 12.700817 11.326659 9.333760 8.525220 9.418236 28 C 12.948107 11.755962 9.596192 8.809801 9.573123 29 C 11.978233 10.945869 8.685513 7.912897 8.569991 30 C 10.639246 9.576093 7.346322 6.542739 7.242261 31 C 14.317995 13.163541 10.968463 10.203218 10.926076 32 H 1.077335 3.125969 4.441443 5.199539 4.728759 33 H 3.142880 1.075933 2.840743 3.308822 3.995760 34 H 4.282107 3.495287 3.790392 2.785243 2.174722 35 H 5.598797 6.358744 6.126811 5.422442 3.867315 36 H 5.844247 5.198172 2.903766 2.187073 2.666866 37 H 9.624069 7.911680 6.513325 5.650287 6.786146 38 H 11.426888 9.846736 8.134377 7.308613 8.355214 39 H 13.573563 12.114418 10.208657 9.407718 10.344272 40 H 12.357070 11.479125 9.141024 8.408392 8.944434 41 H 9.923947 9.025098 6.717565 5.936745 6.512910 42 H 3.739528 3.331359 1.083224 2.176254 2.843717 43 H 4.119797 2.786503 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550703 4.677726 4.974500 4.273516 2.991215 22 C 4.497212 5.667529 6.084634 5.491588 4.283303 23 C 6.433449 7.632068 8.226981 7.791540 6.642432 24 C 6.547997 7.637602 8.002293 7.396747 6.291636 25 C 7.853337 8.855838 9.102864 8.433919 7.407386 26 C 8.964086 10.004524 10.345989 9.747421 8.710725 27 C 10.189046 11.167677 11.419663 10.775178 9.795625 28 C 10.430982 11.308474 11.391170 10.650548 9.754434 29 C 9.500120 10.312215 10.280144 9.467317 8.615191 30 C 8.177336 9.045240 9.079717 8.286939 7.365947 31 C 11.789944 12.620305 12.642758 11.881131 11.038017 32 H 4.729232 4.848761 5.041814 5.011858 4.815543 33 H 4.036449 5.143748 6.065114 6.030920 5.070605 34 H 1.079269 2.127079 3.392539 3.892157 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948716 4.855136 4.842917 3.902200 2.688040 37 H 7.290115 8.496612 9.169829 8.804050 7.668152 38 H 8.999372 10.108095 10.586735 10.078868 8.998284 39 H 11.063581 12.066981 12.379556 11.778187 10.786658 40 H 9.919651 10.634323 10.463407 9.584557 8.825386 41 H 7.519202 8.317539 8.238557 7.371680 6.491838 42 H 4.060298 5.003692 5.087461 4.185638 2.943757 43 H 4.395974 5.619328 6.096596 5.470389 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792431 3.598290 2.551850 1.467538 0.000000 26 C 6.004180 4.716136 3.012332 2.499826 1.397100 27 C 7.200493 5.971301 4.393824 3.765317 2.413226 28 C 7.394433 6.315386 5.204326 4.250429 2.783114 29 C 6.455593 5.537948 4.960781 3.745437 2.413816 30 C 5.092612 4.157582 3.789333 2.470633 1.398124 31 C 8.773063 7.727935 6.606959 5.678413 4.211122 32 H 6.503656 7.732524 9.807535 9.938759 11.272442 33 H 4.631630 5.287276 6.662880 7.261674 8.710587 34 H 3.879965 4.602662 6.243944 6.587560 7.955476 35 H 6.012230 7.084229 9.178128 8.922914 9.965463 36 H 1.080704 2.083065 4.441432 3.854081 4.912416 37 H 4.818310 3.473108 1.077488 2.232654 2.933936 38 H 6.183195 4.826872 2.704196 2.736410 2.159553 39 H 8.131416 6.855859 5.044654 4.638417 3.393148 40 H 6.937094 6.179307 5.903193 4.610611 3.394477 41 H 4.466056 3.771742 4.062183 2.659465 2.142663 42 H 2.683857 3.863076 6.046908 5.865849 7.061310 43 H 2.811375 3.521794 5.224711 5.426339 6.748051 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423533 13.663363 13.857824 12.841816 11.519270 33 H 9.571731 10.922362 11.468958 10.768541 9.397755 34 H 8.950860 10.230307 10.612000 9.794536 8.452739 35 H 11.205047 12.235163 12.155569 11.027886 9.879929 36 H 6.234439 7.305033 7.293900 6.206737 4.909736 37 H 2.874395 4.204696 5.250114 5.291917 4.306344 38 H 1.080104 2.124025 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256099 9.406229 9.520418 8.510183 7.224790 43 H 7.745613 8.999755 9.366540 8.566508 7.241160 31 32 33 34 35 31 C 0.000000 32 H 15.211905 0.000000 33 H 12.888570 4.154640 0.000000 34 H 11.997309 5.009409 3.572254 0.000000 35 H 13.365392 5.625237 7.019788 4.248423 0.000000 36 H 8.610300 6.655279 5.400993 4.512645 5.829792 37 H 6.580144 10.663071 7.284525 6.992196 10.106255 38 H 4.566832 12.441865 9.307475 8.857451 11.472553 39 H 2.665477 14.556780 11.644466 11.036673 13.196283 40 H 2.667042 13.167243 11.389164 10.313653 11.154571 41 H 4.582822 10.756416 8.957262 7.908346 9.025034 42 H 10.843714 4.579111 3.826538 4.525508 6.120839 43 H 10.742675 5.144391 2.779159 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585168 2.201497 0.000000 39 H 8.301856 4.644656 2.446031 0.000000 40 H 6.531426 6.313595 4.946141 4.292323 0.000000 41 H 4.104434 4.788717 4.288762 4.944385 2.472119 42 H 2.671297 7.015214 8.421323 10.333206 8.852944 43 H 3.371086 6.043238 7.693373 9.814031 9.103052 41 42 43 41 H 0.000000 42 H 6.493640 0.000000 43 H 6.735267 1.779717 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): 0.3356623 0.0584122 0.0556086 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 2821.9890873465 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 = 2821.9538972231 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1264. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2290 1624. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1264. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2894 1244. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.37D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001204 -0.000000252 -0.000000560 2 9 -0.000001742 0.000002887 0.000000625 3 9 0.000001049 -0.000000007 0.000000406 4 8 -0.000001616 0.000000083 -0.000000589 5 1 -0.000001773 0.000000692 -0.000000361 6 7 -0.000002442 -0.000000416 -0.000001141 7 7 -0.000000844 -0.000000643 -0.000000605 8 7 -0.000001230 -0.000000776 -0.000000835 9 7 0.000000619 -0.000000286 0.000000101 10 7 0.000003635 -0.000000763 0.000001045 11 6 -0.000001599 -0.000000446 -0.000000796 12 6 -0.000002173 -0.000000635 -0.000001125 13 6 -0.000000653 -0.000000957 -0.000000681 14 6 -0.000000692 -0.000000049 -0.000000315 15 6 -0.000000486 0.000000707 0.000000175 16 6 -0.000001211 0.000001488 0.000000208 17 6 -0.000001035 0.000002200 0.000000579 18 6 -0.000000153 0.000002183 0.000000926 19 6 0.000000542 0.000001532 0.000000842 20 6 0.000000361 0.000000720 0.000000488 21 6 0.000000031 -0.000000156 -0.000000071 22 6 -0.000000118 -0.000000239 -0.000000118 23 6 -0.000000623 -0.000000383 -0.000000436 24 6 0.000000354 -0.000000376 -0.000000042 25 6 0.000001034 -0.000000459 0.000000184 26 6 0.000000769 -0.000000608 0.000000028 27 6 0.000001429 -0.000000685 0.000000247 28 6 0.000002383 -0.000000624 0.000000647 29 6 0.000002669 -0.000000479 0.000000802 30 6 0.000001994 -0.000000403 0.000000572 31 6 0.000003073 -0.000000693 0.000000887 32 1 -0.000001539 -0.000000280 -0.000000713 33 1 -0.000002633 -0.000000719 -0.000001331 34 1 -0.000001932 0.000001509 -0.000000069 35 1 -0.000000028 0.000002815 0.000001258 36 1 0.000000759 -0.000000201 0.000000204 37 1 -0.000001020 -0.000000432 -0.000000593 38 1 0.000000036 -0.000000658 -0.000000275 39 1 0.000001227 -0.000000790 0.000000117 40 1 0.000003393 -0.000000428 0.000001109 41 1 0.000002195 -0.000000300 0.000000712 42 1 0.000000079 -0.000001182 -0.000000499 43 1 -0.000000886 -0.000001495 -0.000001008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003635 RMS 0.000001160 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 0.000000012 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 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 90 DE= 5.46D-12 DEPred=-1.77D-12 R=-3.09D+00 Trust test=-3.09D+00 RLast= 6.09D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00087 0.00335 0.00507 0.00613 0.00977 Eigenvalues --- 0.01171 0.01347 0.01515 0.01620 0.01840 Eigenvalues --- 0.01871 0.01882 0.01961 0.02084 0.02118 Eigenvalues --- 0.02121 0.02142 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02233 0.02254 0.02257 0.02278 Eigenvalues --- 0.02323 0.02375 0.02479 0.02500 0.02511 Eigenvalues --- 0.02722 0.02889 0.03799 0.04695 0.05421 Eigenvalues --- 0.05556 0.06425 0.06516 0.07172 0.07411 Eigenvalues --- 0.07962 0.08362 0.09124 0.11997 0.12714 Eigenvalues --- 0.14299 0.15751 0.15887 0.15943 0.15980 Eigenvalues --- 0.16004 0.16008 0.16016 0.16069 0.16097 Eigenvalues --- 0.16151 0.16735 0.19904 0.21487 0.22078 Eigenvalues --- 0.22713 0.23009 0.23078 0.23705 0.23814 Eigenvalues --- 0.23934 0.24330 0.24788 0.24916 0.25005 Eigenvalues --- 0.25178 0.25733 0.25871 0.26022 0.27112 Eigenvalues --- 0.28574 0.29720 0.33049 0.34120 0.34740 Eigenvalues --- 0.34922 0.35394 0.35535 0.35780 0.35858 Eigenvalues --- 0.35879 0.35930 0.35954 0.36131 0.36322 Eigenvalues --- 0.36447 0.36495 0.36829 0.38247 0.40932 Eigenvalues --- 0.41259 0.41338 0.42061 0.42421 0.42969 Eigenvalues --- 0.44030 0.45326 0.45725 0.46239 0.46331 Eigenvalues --- 0.46908 0.47153 0.47510 0.47718 0.50194 Eigenvalues --- 0.50382 0.52168 0.52249 0.52601 0.53501 Eigenvalues --- 0.53963 0.54873 0.56019 0.57471 0.57964 Eigenvalues --- 0.60845 0.67165 1.28874 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-3.51792449D-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= 8.71525039D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003275 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 3.33857 -0.00000 0.00000 -0.00000 -0.00000 3.33857 R2 3.16845 -0.00000 0.00000 0.00000 0.00000 3.16845 R3 2.54961 0.00000 0.00000 -0.00000 -0.00000 2.54961 R4 2.60348 0.00000 0.00000 0.00000 0.00000 2.60348 R5 1.82366 0.00000 0.00000 -0.00000 -0.00000 1.82366 R6 2.66043 -0.00000 0.00000 -0.00000 -0.00000 2.66043 R7 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R8 2.49036 0.00000 0.00000 -0.00000 -0.00000 2.49036 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48893 0.00000 0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 -0.00000 0.00000 0.00000 0.00000 2.53972 R12 2.71945 0.00000 0.00000 -0.00000 -0.00000 2.71945 R13 2.53348 -0.00000 0.00000 -0.00000 -0.00000 2.53348 R14 2.51833 -0.00000 0.00000 0.00000 0.00000 2.51833 R15 2.19015 -0.00000 0.00000 -0.00000 -0.00000 2.19015 R16 2.03587 -0.00000 0.00000 -0.00000 -0.00000 2.03587 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92227 0.00000 0.00000 -0.00000 -0.00000 2.92227 R19 2.04700 0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05588 0.00000 0.00000 -0.00000 -0.00000 2.05588 R21 2.93882 -0.00000 0.00000 0.00000 0.00000 2.93882 R22 2.78266 -0.00000 0.00000 0.00000 0.00000 2.78266 R23 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R24 2.62786 0.00000 0.00000 0.00000 0.00000 2.62786 R25 2.61310 0.00000 0.00000 -0.00000 -0.00000 2.61310 R26 2.03952 -0.00000 0.00000 0.00000 0.00000 2.03952 R27 2.63003 -0.00000 0.00000 0.00000 0.00000 2.63003 R28 2.61775 0.00000 0.00000 -0.00000 -0.00000 2.61775 R29 2.05252 -0.00000 0.00000 -0.00000 -0.00000 2.05252 R30 2.58171 0.00000 0.00000 0.00000 0.00000 2.58171 R31 2.60113 0.00000 0.00000 0.00000 0.00000 2.60113 R32 2.04223 0.00000 0.00000 0.00000 0.00000 2.04223 R33 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R34 2.03616 -0.00000 0.00000 -0.00000 -0.00000 2.03616 R35 2.77325 0.00000 0.00000 0.00000 0.00000 2.77325 R36 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R37 2.64207 0.00000 0.00000 0.00000 0.00000 2.64207 R38 2.61230 0.00000 0.00000 -0.00000 -0.00000 2.61230 R39 2.04110 -0.00000 0.00000 -0.00000 -0.00000 2.04110 R40 2.64058 0.00000 0.00000 -0.00000 -0.00000 2.64058 R41 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R42 2.64229 0.00000 0.00000 0.00000 0.00000 2.64229 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61004 0.00000 0.00000 -0.00000 -0.00000 2.61004 R45 2.04086 0.00000 0.00000 0.00000 0.00000 2.04086 R46 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 A1 1.55281 -0.00000 0.00000 0.00000 0.00000 1.55281 A2 1.90712 0.00000 0.00000 0.00000 0.00000 1.90712 A3 1.78887 -0.00000 0.00000 -0.00000 -0.00000 1.78887 A4 1.78510 -0.00000 0.00000 -0.00000 -0.00000 1.78510 A5 1.91589 -0.00000 0.00000 -0.00000 -0.00000 1.91589 A6 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A7 2.25339 0.00000 0.00000 -0.00000 -0.00000 2.25339 A8 1.95723 -0.00000 0.00000 0.00000 0.00000 1.95723 A9 2.01034 0.00000 0.00000 0.00000 0.00000 2.01034 A10 2.15090 -0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 -0.00000 0.00000 -0.00000 -0.00000 2.12192 A12 1.92446 0.00000 0.00000 0.00000 0.00000 1.92446 A13 2.21970 -0.00000 0.00000 -0.00000 -0.00000 2.21970 A14 2.13902 0.00000 0.00000 0.00000 0.00000 2.13902 A15 1.92989 0.00000 0.00000 -0.00000 -0.00000 1.92989 A16 1.87877 -0.00000 0.00000 0.00000 0.00000 1.87877 A17 1.91740 0.00000 0.00000 -0.00000 -0.00000 1.91740 A18 1.92798 -0.00000 0.00000 0.00000 0.00000 1.92798 A19 1.88826 0.00000 0.00000 -0.00000 -0.00000 1.88826 A20 1.92181 -0.00000 0.00000 0.00000 0.00000 1.92181 A21 1.83125 0.00000 0.00000 0.00000 0.00000 1.83125 A22 1.95281 -0.00000 0.00000 -0.00000 -0.00000 1.95281 A23 1.95658 0.00000 0.00000 0.00000 0.00000 1.95658 A24 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A25 1.94803 0.00000 0.00000 0.00000 0.00000 1.94803 A26 1.85764 -0.00000 0.00000 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2.01429 -0.00000 0.00000 0.00000 0.00000 2.01429 A46 1.96825 0.00000 0.00000 -0.00000 -0.00000 1.96825 A47 2.19335 0.00000 0.00000 0.00000 0.00000 2.19335 A48 2.12024 -0.00000 0.00000 0.00000 0.00000 2.12024 A49 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A50 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10017 A51 2.22961 0.00000 0.00000 0.00000 0.00000 2.22961 A52 1.99306 -0.00000 0.00000 -0.00000 -0.00000 1.99306 A53 2.10157 -0.00000 0.00000 -0.00000 -0.00000 2.10157 A54 2.18851 0.00000 0.00000 0.00000 0.00000 2.18851 A55 2.12087 0.00000 0.00000 0.00000 0.00000 2.12087 A56 2.07865 -0.00000 0.00000 -0.00000 -0.00000 2.07865 A57 2.08366 -0.00000 0.00000 -0.00000 -0.00000 2.08366 A58 2.10324 0.00000 0.00000 0.00000 0.00000 2.10324 A59 2.10828 0.00000 0.00000 0.00000 0.00000 2.10828 A60 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07165 A61 2.08848 0.00000 0.00000 0.00000 0.00000 2.08848 A62 2.09983 -0.00000 0.00000 -0.00000 -0.00000 2.09983 A63 2.09488 0.00000 0.00000 0.00000 0.00000 2.09488 A64 2.09907 -0.00000 0.00000 -0.00000 -0.00000 2.09907 A65 2.09150 0.00000 0.00000 0.00000 0.00000 2.09150 A66 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A67 2.08761 0.00000 0.00000 0.00000 0.00000 2.08761 A68 2.09416 -0.00000 0.00000 -0.00000 -0.00000 2.09416 A69 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A70 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A71 2.07958 0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A73 3.14200 0.00000 0.00000 -0.00000 -0.00000 3.14200 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00594 0.00000 0.00000 0.00000 0.00000 -0.00594 D2 3.08046 0.00000 0.00000 0.00000 0.00000 3.08046 D3 0.00231 -0.00000 0.00000 0.00000 0.00000 0.00231 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13792 D5 -2.84931 -0.00000 0.00000 0.00000 0.00000 -2.84931 D6 -0.76889 0.00000 0.00000 0.00000 0.00000 -0.76889 D7 1.31659 -0.00000 0.00000 -0.00000 -0.00000 1.31659 D8 0.00314 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 -3.10158 D64 0.08206 0.00000 0.00000 0.00000 0.00000 0.08206 D65 0.08592 0.00000 0.00000 0.00000 0.00000 0.08592 D66 -3.01363 0.00000 0.00000 0.00000 0.00000 -3.01363 D67 -0.03782 -0.00000 0.00000 -0.00000 -0.00000 -0.03782 D68 3.05958 -0.00000 0.00000 -0.00000 -0.00000 3.05958 D69 3.05048 0.00000 0.00000 -0.00000 -0.00000 3.05048 D70 -0.04363 -0.00000 0.00000 -0.00000 -0.00000 -0.04363 D71 0.08517 -0.00000 0.00000 0.00000 0.00000 0.08518 D72 -3.11610 0.00000 0.00000 0.00000 0.00000 -3.11610 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01683 -0.00000 0.00000 0.00000 0.00000 0.01683 D75 0.00174 0.00000 0.00000 -0.00000 -0.00000 0.00174 D76 3.13365 -0.00000 0.00000 0.00000 0.00000 3.13365 D77 -3.13332 0.00000 0.00000 -0.00001 -0.00001 -3.13333 D78 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D79 -3.08870 -0.00000 0.00000 -0.00005 -0.00005 -3.08875 D80 0.05394 -0.00000 0.00000 -0.00005 -0.00005 0.05390 D81 0.06313 -0.00000 0.00000 -0.00005 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-3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D106 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-5.061585D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232997 5.345029 7.761934 2 9 0 -0.190512 7.364947 1.404126 3 9 0 2.984918 10.101591 4.850506 4 8 0 2.750461 5.900375 5.089310 5 1 0 1.807522 5.708601 5.015879 6 7 0 4.881588 6.221712 1.538577 7 7 0 4.823720 8.230833 2.567273 8 7 0 4.701907 7.230230 3.467401 9 7 0 1.897492 7.717778 8.766772 10 7 0 -0.126130 9.166922 15.928867 11 6 0 4.932420 7.573724 1.431008 12 6 0 4.726902 6.044484 2.835252 13 6 0 4.432870 7.515269 4.852066 14 6 0 2.936215 7.293472 5.171724 15 6 0 2.054724 8.057728 4.143426 16 6 0 1.276308 7.346428 3.231461 17 6 0 0.556276 8.057438 2.289052 18 6 0 0.540319 9.448880 2.264300 19 6 0 1.343753 10.158559 3.141667 20 6 0 2.091767 9.443498 4.033643 21 6 0 2.580972 7.822246 6.499324 22 6 0 2.227456 7.106035 7.620356 23 6 0 1.797236 5.503446 9.373221 24 6 0 1.660103 6.849269 9.749259 25 6 0 1.279790 7.324116 11.084756 26 6 0 1.086433 6.437879 12.147340 27 6 0 0.724761 6.907747 13.396084 28 6 0 0.552445 8.280027 13.595319 29 6 0 0.745439 9.175295 12.538754 30 6 0 1.106542 8.695446 11.294972 31 6 0 0.178039 8.769365 14.883565 32 1 0 5.059800 8.087038 0.492427 33 1 0 4.632995 5.108154 3.356885 34 1 0 1.257850 6.267783 3.199762 35 1 0 -0.142558 9.934016 1.572897 36 1 0 2.587622 8.896363 6.618275 37 1 0 1.651096 4.629205 9.985859 38 1 0 1.220027 5.374654 12.011954 39 1 0 0.576699 6.220010 14.215262 40 1 0 0.611379 10.235038 12.697900 41 1 0 1.257382 9.376962 10.471298 42 1 0 4.710498 8.546198 5.035050 43 1 0 5.017473 6.852212 5.486240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097547 0.000000 3 F 5.627315 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802504 4.447514 4.551040 0.965040 0.000000 6 N 6.820101 5.201083 5.442398 4.153633 4.669561 7 N 6.482608 5.219692 3.477654 4.011247 4.631930 8 N 5.300237 5.311404 3.620186 2.864829 3.618094 9 N 2.598499 7.661122 4.711920 4.189777 4.256064 10 N 9.320469 14.636234 11.544795 11.680800 11.610008 11 C 7.234265 5.127255 4.677162 4.576485 5.108324 12 C 5.566057 5.288923 4.853439 3.001310 3.659335 13 C 4.244610 5.769449 2.964056 2.344071 3.191134 14 C 3.316644 4.896562 2.826851 1.407840 1.951935 15 C 4.525938 3.608988 2.354272 2.456200 2.518072 16 C 5.044406 2.343300 3.623751 2.777732 2.479680 17 C 6.334113 1.349196 4.078959 4.160386 3.810281 18 C 7.066168 2.369977 3.618087 5.045522 4.813178 19 C 6.731098 3.630053 2.369978 4.889199 4.850761 20 C 5.542341 4.055062 1.377705 3.755267 3.872343 21 C 2.802119 5.818185 2.842038 2.389656 2.695613 22 C 1.766696 6.674962 4.149599 2.851902 2.985376 23 C 1.676672 8.421567 6.558084 4.406595 4.362180 24 C 2.557422 8.563407 6.027479 4.878976 4.871113 25 C 3.983282 9.791733 7.034749 6.335241 6.302353 26 C 4.662695 10.858485 8.382769 7.271430 7.204828 27 C 6.038254 12.035523 9.398715 8.609341 8.534527 28 C 6.742911 12.248042 9.257795 9.101989 9.044016 29 C 6.300935 11.319598 8.061169 8.380898 8.351027 30 C 4.997655 10.063867 6.858329 7.001795 6.988535 31 C 8.164959 13.557415 10.503126 10.525013 10.459193 32 H 8.267718 5.377582 5.230336 5.589801 6.057714 33 H 5.022007 5.672089 5.466395 2.678217 3.331080 34 H 4.755607 2.554570 4.517278 2.435830 1.978157 35 H 8.062645 2.575053 4.533422 6.083172 5.788875 36 H 3.747757 6.103328 2.176103 3.367521 3.652130 37 H 2.407666 9.193581 7.622200 5.176936 5.088247 38 H 4.369171 10.884709 8.760428 7.109263 7.028636 39 H 6.719699 12.885057 10.419445 9.386714 9.295434 40 H 7.134816 11.680315 8.199578 9.014190 8.996268 41 H 4.954691 9.399904 5.924758 6.578885 6.597054 42 H 4.880716 6.212798 2.330436 3.293185 4.059507 43 H 3.899190 6.636991 3.885086 2.490560 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961774 6.874577 6.015462 0.000000 10 N 15.518761 14.279686 13.503660 7.582260 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781474 14.308888 13 C 3.585227 2.425917 1.439071 4.668412 12.091648 14 C 4.258275 3.350296 2.454870 3.766078 11.340365 15 C 4.259971 3.190856 2.854705 4.638493 12.036737 16 C 4.138706 3.715837 3.435680 5.582422 12.903687 17 C 4.758301 4.280018 4.388512 6.623826 13.701867 18 C 5.457830 4.463514 4.867102 6.864457 13.683714 19 C 5.530365 4.019480 4.467484 6.156772 12.909546 20 C 4.938457 3.329318 3.468719 5.041663 12.103384 21 C 5.697680 4.545095 3.747187 2.370522 9.902163 22 C 6.694362 5.791321 4.835843 1.340661 8.877948 23 C 8.450490 7.932160 6.804234 2.298064 7.752218 24 C 8.842347 7.968570 6.989953 1.332645 6.837375 25 C 10.262445 9.269794 8.351275 2.430962 5.370098 26 C 11.269241 10.438375 9.436144 3.704619 4.818498 27 C 12.583733 11.653976 10.700488 4.843757 3.498982 28 C 12.974713 11.826411 10.995219 5.043822 2.586985 29 C 12.117562 10.814565 10.085950 4.204693 3.500366 30 C 10.749771 9.497684 8.737527 2.823692 4.818168 31 C 14.377156 13.174347 12.375909 6.440304 1.158976 32 H 2.146073 2.093179 3.116517 8.865739 16.320039 33 H 2.146638 3.226606 2.126069 6.599999 14.041994 34 H 3.986620 4.119349 3.586010 5.788197 13.128233 35 H 6.246953 5.343551 5.862461 7.799061 14.376459 36 H 6.182182 4.674792 4.144178 2.545855 9.701792 37 H 9.183068 8.835874 7.652652 3.329590 7.685620 38 H 11.127271 10.504587 9.411485 4.059605 5.615660 39 H 13.387696 12.560105 11.556574 5.802917 3.480617 40 H 12.604442 11.153037 10.533917 4.841948 3.481945 41 H 10.143174 8.746769 8.094923 2.463340 5.634117 42 H 4.202122 2.490421 2.046795 4.746054 11.935389 43 H 4.000006 3.233961 2.078026 4.609269 11.868570 11 12 13 14 15 11 C 0.000000 12 C 2.086316 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249275 3.197754 1.546399 0.000000 15 C 3.984044 3.592354 2.540081 1.555157 0.000000 16 C 4.081722 3.709264 3.552288 2.553961 1.394116 17 C 4.485628 4.663094 4.678778 3.815436 2.384124 18 C 4.847797 5.426175 5.058393 4.340417 2.785649 19 C 4.741968 5.335279 4.410792 3.855618 2.433616 20 C 4.282414 4.464680 3.141439 2.575060 1.390604 21 C 5.592755 4.603355 2.497443 1.472522 2.425416 22 C 6.770790 5.501940 3.562970 2.556026 3.608961 23 C 8.786022 7.184754 5.606678 4.706807 5.825926 24 C 8.968066 7.606341 5.666947 4.772798 5.748171 25 C 10.324672 9.031852 6.987479 6.140735 7.022875 26 C 11.442095 10.006136 8.098175 7.267252 8.223390 27 C 12.700826 11.326673 9.333777 8.525222 9.418224 28 C 12.948108 11.755968 9.596198 8.809801 9.573115 29 C 11.978225 10.945866 8.685506 7.912894 8.569990 30 C 10.639239 9.576088 7.346313 6.542736 7.242261 31 C 14.317996 13.163547 10.968469 10.203217 10.926068 32 H 1.077335 3.125969 4.441443 5.199537 4.728756 33 H 3.142880 1.075933 2.840743 3.308824 3.995762 34 H 4.282108 3.495290 3.790394 2.785244 2.174722 35 H 5.598796 6.358746 6.126812 5.422442 3.867315 36 H 5.844245 5.198172 2.903765 2.187073 2.666865 37 H 9.624072 7.911686 6.513329 5.650287 6.786141 38 H 11.426907 9.846761 8.134408 7.308618 8.355199 39 H 13.573577 12.114438 10.208682 9.407720 10.344257 40 H 12.357057 11.479115 9.141009 8.408388 8.944437 41 H 9.923931 9.025085 6.717543 5.936740 6.512917 42 H 3.739529 3.331358 1.083224 2.176254 2.843718 43 H 4.119797 2.786502 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550701 4.677723 4.974498 4.273514 2.991214 22 C 4.497207 5.667523 6.084628 5.491583 4.283300 23 C 6.433441 7.632057 8.226971 7.791533 6.642428 24 C 6.547989 7.637591 8.002281 7.396739 6.291632 25 C 7.853327 8.855825 9.102850 8.433908 7.407380 26 C 8.964062 10.004493 10.345958 9.747401 8.710713 27 C 10.189024 11.167646 11.419632 10.775156 9.795614 28 C 10.430970 11.308458 11.391152 10.650534 9.754426 29 C 9.500120 10.312215 10.280143 9.467314 8.615188 30 C 8.177340 9.045244 9.079720 8.286939 7.365946 31 C 11.789931 12.620287 12.642739 11.881116 11.038008 32 H 4.729230 4.848759 5.041811 5.011853 4.815538 33 H 4.036452 5.143751 6.065117 6.030922 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948715 4.855135 4.842915 3.902198 2.688039 37 H 7.290107 8.496602 9.169818 8.804043 7.668147 38 H 8.999340 10.108052 10.586693 10.078841 8.998270 39 H 11.063550 12.066939 12.379516 11.778159 10.786643 40 H 9.919660 10.634335 10.463417 9.584561 8.825386 41 H 7.519219 8.317562 8.238578 7.371692 6.491843 42 H 4.060300 5.003694 5.087464 4.185640 2.943759 43 H 4.395974 5.619329 6.096597 5.470390 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404084 0.000000 25 C 4.792430 3.598290 2.551851 1.467539 0.000000 26 C 6.004182 4.716137 3.012333 2.499826 1.397100 27 C 7.200495 5.971301 4.393825 3.765318 2.413226 28 C 7.394432 6.315386 5.204328 4.250430 2.783114 29 C 6.455590 5.537947 4.960783 3.745437 2.413816 30 C 5.092609 4.157581 3.789334 2.470634 1.398124 31 C 8.773062 7.727935 6.606960 5.678414 4.211122 32 H 6.503654 7.732523 9.807536 9.938760 11.272442 33 H 4.631633 5.287281 6.662888 7.261681 8.710595 34 H 3.879963 4.602657 6.243936 6.587552 7.955466 35 H 6.012227 7.084223 9.178116 8.922900 9.965446 36 H 1.080704 2.083065 4.441433 3.854082 4.912416 37 H 4.818310 3.473108 1.077488 2.232654 2.933938 38 H 6.183200 4.826875 2.704195 2.736411 2.159554 39 H 8.131418 6.855860 5.044655 4.638417 3.393148 40 H 6.937089 6.179305 5.903196 4.610612 3.394477 41 H 4.466050 3.771739 4.062185 2.659465 2.142663 42 H 2.683857 3.863079 6.046913 5.865854 7.061316 43 H 2.811377 3.521799 5.224721 5.426349 6.748062 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785012 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423541 13.663369 13.857823 12.841808 11.519262 33 H 9.571749 10.922379 11.468967 10.768540 9.397753 34 H 8.950836 10.230284 10.611989 9.794538 8.452743 35 H 11.205010 12.235126 12.155548 11.027884 9.879932 36 H 6.234442 7.305035 7.293898 6.206732 4.909731 37 H 2.874396 4.204699 5.250119 5.291922 4.306349 38 H 1.080104 2.124024 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139423 1.079656 42 H 8.256121 9.406249 9.520423 8.510173 7.224777 43 H 7.745643 8.999782 9.366551 8.566501 7.241150 31 32 33 34 35 31 C 0.000000 32 H 15.211904 0.000000 33 H 12.888578 4.154640 0.000000 34 H 11.997298 5.009409 3.572258 0.000000 35 H 13.365369 5.625235 7.019791 4.248423 0.000000 36 H 8.610298 6.655275 5.400995 4.512644 5.829790 37 H 6.580148 10.663073 7.284532 6.992187 10.106243 38 H 4.566831 12.441880 9.307502 8.857417 11.472503 39 H 2.665477 14.556792 11.644489 11.036643 13.196233 40 H 2.667042 13.167229 11.389157 10.313664 11.154583 41 H 4.582822 10.756400 8.957251 7.908364 9.025059 42 H 10.843719 4.579112 3.826537 4.525510 6.120842 43 H 10.742686 5.144391 2.779158 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585174 2.201495 0.000000 39 H 8.301860 4.644658 2.446030 0.000000 40 H 6.531418 6.313600 4.946141 4.292323 0.000000 41 H 4.104424 4.788722 4.288762 4.944385 2.472119 42 H 2.671296 7.015218 8.421358 10.333235 8.852922 43 H 3.371087 6.043246 7.693420 9.814070 9.103033 41 42 43 41 H 0.000000 42 H 6.493610 0.000000 43 H 6.735238 1.779717 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): 0.3356619 0.0584123 0.0556087 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 2821.9893089239 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 = 2821.9541187990 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= 0.000049 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3071. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1892 43. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3071. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2483 1703. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.49D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001221 -0.000000240 -0.000000583 2 9 -0.000001733 0.000002891 0.000000619 3 9 0.000001009 -0.000000038 0.000000371 4 8 -0.000001600 0.000000044 -0.000000587 5 1 -0.000001766 0.000000715 -0.000000356 6 7 -0.000002418 -0.000000414 -0.000001146 7 7 -0.000000844 -0.000000655 -0.000000617 8 7 -0.000001230 -0.000000830 -0.000000855 9 7 0.000000631 -0.000000283 0.000000084 10 7 0.000003645 -0.000000759 0.000001056 11 6 -0.000001602 -0.000000396 -0.000000831 12 6 -0.000002198 -0.000000634 -0.000001062 13 6 -0.000000661 -0.000000966 -0.000000635 14 6 -0.000000714 -0.000000061 -0.000000254 15 6 -0.000000483 0.000000771 0.000000145 16 6 -0.000001244 0.000001499 0.000000158 17 6 -0.000001043 0.000002219 0.000000585 18 6 -0.000000130 0.000002190 0.000000954 19 6 0.000000581 0.000001388 0.000000901 20 6 0.000000380 0.000000828 0.000000458 21 6 0.000000043 -0.000000208 -0.000000122 22 6 -0.000000081 -0.000000206 -0.000000126 23 6 -0.000000632 -0.000000370 -0.000000417 24 6 0.000000300 -0.000000396 0.000000011 25 6 0.000001054 -0.000000453 0.000000191 26 6 0.000000778 -0.000000607 0.000000007 27 6 0.000001452 -0.000000659 0.000000258 28 6 0.000002399 -0.000000637 0.000000609 29 6 0.000002639 -0.000000476 0.000000815 30 6 0.000001992 -0.000000429 0.000000572 31 6 0.000003048 -0.000000689 0.000000890 32 1 -0.000001533 -0.000000279 -0.000000726 33 1 -0.000002644 -0.000000717 -0.000001326 34 1 -0.000001935 0.000001508 -0.000000057 35 1 -0.000000038 0.000002819 0.000001244 36 1 0.000000761 -0.000000186 0.000000208 37 1 -0.000001022 -0.000000438 -0.000000573 38 1 0.000000061 -0.000000665 -0.000000286 39 1 0.000001236 -0.000000790 0.000000125 40 1 0.000003384 -0.000000437 0.000001107 41 1 0.000002179 -0.000000295 0.000000700 42 1 0.000000079 -0.000001171 -0.000000502 43 1 -0.000000880 -0.000001487 -0.000001010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003645 RMS 0.000001160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000062 RMS 0.000000017 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 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 91 DE= -8.64D-12 DEPred=-5.06D-12 R= 1.71D+00 Trust test= 1.71D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00088 0.00348 0.00512 0.00612 0.00970 Eigenvalues --- 0.01171 0.01347 0.01512 0.01620 0.01839 Eigenvalues --- 0.01872 0.01879 0.01966 0.02082 0.02118 Eigenvalues --- 0.02120 0.02140 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02233 0.02253 0.02257 0.02276 Eigenvalues --- 0.02322 0.02377 0.02479 0.02499 0.02510 Eigenvalues --- 0.02722 0.02890 0.03797 0.04690 0.05417 Eigenvalues --- 0.05556 0.06430 0.06511 0.07171 0.07389 Eigenvalues --- 0.07960 0.08360 0.09120 0.11950 0.12703 Eigenvalues --- 0.14227 0.15748 0.15880 0.15942 0.15978 Eigenvalues --- 0.16004 0.16008 0.16016 0.16067 0.16095 Eigenvalues --- 0.16151 0.16729 0.19928 0.21455 0.22074 Eigenvalues --- 0.22711 0.23010 0.23070 0.23710 0.23815 Eigenvalues --- 0.23925 0.24320 0.24788 0.24912 0.25003 Eigenvalues --- 0.25180 0.25729 0.25870 0.26014 0.27116 Eigenvalues --- 0.28573 0.29725 0.33045 0.34076 0.34733 Eigenvalues --- 0.34924 0.35396 0.35534 0.35779 0.35858 Eigenvalues --- 0.35879 0.35929 0.35954 0.36128 0.36323 Eigenvalues --- 0.36445 0.36494 0.36829 0.38253 0.40936 Eigenvalues --- 0.41267 0.41323 0.41996 0.42382 0.42969 Eigenvalues --- 0.44020 0.45315 0.45711 0.46236 0.46326 Eigenvalues --- 0.46910 0.47155 0.47509 0.47717 0.50202 Eigenvalues --- 0.50377 0.52107 0.52235 0.52594 0.53495 Eigenvalues --- 0.53988 0.54856 0.56008 0.57475 0.57954 Eigenvalues --- 0.60849 0.67119 1.28874 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-5.00949361D-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= 8.82214099D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003347 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 3.33857 -0.00000 0.00000 0.00000 0.00000 3.33857 R2 3.16845 -0.00000 0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 -0.00000 0.00000 0.00000 0.00000 2.54961 R4 2.60348 -0.00000 0.00000 0.00000 0.00000 2.60348 R5 1.82366 -0.00000 0.00000 0.00000 0.00000 1.82366 R6 2.66043 0.00000 0.00000 0.00000 0.00000 2.66043 R7 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R8 2.49036 0.00000 0.00000 0.00000 0.00000 2.49036 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48893 0.00000 0.00000 0.00000 0.00000 2.48893 R11 2.53972 -0.00000 0.00000 -0.00000 -0.00000 2.53972 R12 2.71945 0.00000 0.00000 0.00000 0.00000 2.71945 R13 2.53348 0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.51833 0.00000 0.00000 -0.00000 -0.00000 2.51833 R15 2.19015 -0.00000 0.00000 -0.00000 -0.00000 2.19015 R16 2.03587 0.00000 0.00000 0.00000 0.00000 2.03587 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92227 -0.00000 0.00000 0.00000 0.00000 2.92227 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05588 0.00000 0.00000 0.00000 0.00000 2.05588 R21 2.93882 0.00000 0.00000 -0.00000 -0.00000 2.93882 R22 2.78266 -0.00000 0.00000 -0.00000 -0.00000 2.78266 R23 2.63450 0.00000 0.00000 -0.00000 -0.00000 2.63450 R24 2.62786 0.00000 0.00000 -0.00000 -0.00000 2.62786 R25 2.61310 0.00000 0.00000 0.00000 0.00000 2.61310 R26 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R27 2.63003 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R28 2.61775 -0.00000 0.00000 -0.00000 -0.00000 2.61775 R29 2.05252 0.00000 0.00000 0.00000 0.00000 2.05252 R30 2.58171 -0.00000 0.00000 -0.00000 -0.00000 2.58171 R31 2.60113 0.00000 0.00000 -0.00000 -0.00000 2.60113 R32 2.04223 0.00000 0.00000 0.00000 0.00000 2.04223 R33 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R34 2.03616 0.00000 0.00000 0.00000 0.00000 2.03616 R35 2.77325 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1.85764 A27 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A28 2.12566 -0.00000 0.00000 -0.00000 -0.00000 2.12566 A29 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 A30 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 A31 2.13967 -0.00000 0.00000 -0.00000 -0.00000 2.13967 A32 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A33 2.06157 0.00000 0.00000 0.00000 0.00000 2.06157 A34 2.08879 0.00000 0.00000 0.00000 0.00000 2.08879 A35 2.13195 -0.00000 0.00000 -0.00000 -0.00000 2.13195 A36 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A37 2.05453 0.00000 0.00000 0.00000 0.00000 2.05453 A38 2.14004 0.00000 0.00000 0.00000 0.00000 2.14004 A39 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 A40 2.03362 -0.00000 0.00000 0.00000 0.00000 2.03362 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.16342 -0.00000 0.00000 -0.00000 -0.00000 2.16342 A43 2.22609 -0.00000 0.00000 -0.00000 -0.00000 2.22609 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01429 0.00000 0.00000 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2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A65 2.09150 -0.00000 0.00000 -0.00000 -0.00000 2.09150 A66 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A67 2.08761 -0.00000 0.00000 -0.00000 -0.00000 2.08761 A68 2.09416 -0.00000 0.00000 0.00000 0.00000 2.09416 A69 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A70 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A71 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A72 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A73 3.14200 0.00000 0.00000 0.00000 0.00000 3.14200 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00594 -0.00000 0.00000 -0.00000 -0.00000 -0.00594 D2 3.08046 -0.00000 0.00000 -0.00000 -0.00000 3.08046 D3 0.00231 0.00000 0.00000 -0.00000 -0.00000 0.00231 D4 3.13792 0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.84931 -0.00000 0.00000 -0.00000 -0.00000 -2.84931 D6 -0.76889 -0.00000 0.00000 -0.00000 -0.00000 -0.76889 D7 1.31659 0.00000 0.00000 0.00000 0.00000 1.31659 D8 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D9 3.13666 -0.00000 0.00000 -0.00000 -0.00000 3.13666 D10 -0.01124 -0.00000 0.00000 -0.00000 -0.00000 -0.01124 D11 3.13337 -0.00000 0.00000 -0.00000 -0.00000 3.13337 D12 -0.01275 -0.00000 0.00000 -0.00000 -0.00000 -0.01275 D13 -3.04142 -0.00000 0.00000 -0.00000 -0.00000 -3.04142 D14 0.00595 0.00000 0.00000 -0.00000 -0.00000 0.00595 D15 -3.12773 0.00000 0.00000 0.00000 0.00000 -3.12773 D16 0.01588 0.00000 0.00000 0.00000 0.00000 0.01589 D17 -3.12856 0.00000 0.00000 0.00000 0.00000 -3.12856 D18 3.03232 0.00000 0.00000 0.00000 0.00000 3.03233 D19 -0.11212 0.00000 0.00000 0.00000 0.00000 -0.11212 D20 1.76021 0.00000 0.00000 0.00000 0.00000 1.76021 D21 -0.34729 0.00000 0.00000 0.00000 0.00000 -0.34728 D22 -2.43999 0.00000 0.00000 0.00000 0.00000 -2.43999 D23 -1.24429 0.00000 0.00000 0.00000 0.00000 -1.24429 D24 2.93140 0.00000 0.00000 0.00000 0.00000 2.93140 D25 0.83869 0.00000 0.00000 0.00000 0.00000 0.83870 D26 0.00804 0.00000 0.00000 0.00000 0.00000 0.00804 D27 -3.08098 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0.10710 0.00000 0.00000 0.00000 0.00000 0.10711 D46 -3.02571 -0.00000 0.00000 0.00000 0.00000 -3.02570 D47 -1.94156 0.00000 0.00000 0.00001 0.00001 -1.94156 D48 1.20882 0.00000 0.00000 0.00000 0.00000 1.20882 D49 2.24751 0.00000 0.00000 0.00001 0.00001 2.24751 D50 -0.88530 0.00000 0.00000 0.00000 0.00000 -0.88530 D51 -3.08673 0.00000 0.00000 0.00000 0.00000 -3.08673 D52 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D53 -0.02846 -0.00000 0.00000 -0.00000 -0.00000 -0.02846 D54 3.05321 0.00000 0.00000 0.00000 0.00000 3.05321 D55 0.03888 -0.00000 0.00000 -0.00000 -0.00000 0.03888 D56 3.13427 0.00000 0.00000 -0.00000 -0.00000 3.13427 D57 -3.01772 -0.00000 0.00000 -0.00000 -0.00000 -3.01772 D58 0.07767 0.00000 0.00000 -0.00000 -0.00000 0.07767 D59 3.13592 -0.00000 0.00000 -0.00000 -0.00000 3.13592 D60 -0.05089 -0.00000 0.00000 0.00000 0.00000 -0.05089 D61 0.05206 -0.00000 0.00000 -0.00000 -0.00000 0.05206 D62 -3.13475 -0.00000 0.00000 0.00000 0.00000 -3.13475 D63 -3.10158 0.00000 0.00000 0.00000 0.00000 -3.10158 D64 0.08206 0.00000 0.00000 -0.00000 -0.00000 0.08206 D65 0.08592 0.00000 0.00000 -0.00000 -0.00000 0.08592 D66 -3.01363 0.00000 0.00000 -0.00000 -0.00000 -3.01363 D67 -0.03782 -0.00000 0.00000 0.00000 0.00000 -0.03782 D68 3.05958 0.00000 0.00000 0.00000 0.00000 3.05958 D69 3.05048 0.00000 0.00000 0.00000 0.00000 3.05048 D70 -0.04363 -0.00000 0.00000 0.00000 0.00000 -0.04363 D71 0.08518 0.00000 0.00000 -0.00000 -0.00000 0.08517 D72 -3.11610 -0.00000 0.00000 -0.00000 -0.00000 -3.11610 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01683 0.00000 0.00000 -0.00000 -0.00000 0.01683 D75 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00174 D76 3.13365 0.00000 0.00000 -0.00000 -0.00000 3.13365 D77 -3.13333 -0.00000 0.00000 0.00001 0.00001 -3.13332 D78 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D79 -3.08875 0.00000 0.00000 0.00005 0.00005 -3.08870 D80 0.05390 0.00000 0.00000 0.00005 0.00005 0.05395 D81 0.06308 0.00000 0.00000 0.00005 0.00005 0.06313 D82 -3.07746 0.00000 0.00000 0.00005 0.00005 -3.07741 D83 -3.13849 -0.00000 0.00000 -0.00000 -0.00000 -3.13849 D84 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D85 0.00205 -0.00000 0.00000 0.00000 0.00000 0.00205 D86 -3.13503 0.00000 0.00000 0.00000 0.00000 -3.13503 D87 3.13865 -0.00000 0.00000 0.00000 0.00000 3.13865 D88 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D89 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D90 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D91 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D94 -0.00379 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D97 3.13939 -0.00000 0.00000 -0.00000 -0.00000 3.13939 D98 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D106 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-5.549438D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232975 5.345030 7.761929 2 9 0 -0.190500 7.364971 1.404108 3 9 0 2.984926 10.101591 4.850510 4 8 0 2.750442 5.900376 5.089307 5 1 0 1.807503 5.708608 5.015873 6 7 0 4.881588 6.221699 1.538584 7 7 0 4.823730 8.230820 2.567281 8 7 0 4.701905 7.230218 3.467407 9 7 0 1.897484 7.717779 8.766771 10 7 0 -0.126111 9.166916 15.928876 11 6 0 4.932432 7.573711 1.431016 12 6 0 4.726894 6.044472 2.835259 13 6 0 4.432863 7.515260 4.852072 14 6 0 2.936205 7.293471 5.171723 15 6 0 2.054724 8.057735 4.143421 16 6 0 1.276309 7.346441 3.231451 17 6 0 0.556287 8.057456 2.289039 18 6 0 0.540339 9.448898 2.264288 19 6 0 1.343772 10.158571 3.141661 20 6 0 2.091777 9.443504 4.033640 21 6 0 2.580961 7.822247 6.499323 22 6 0 2.227443 7.106036 7.620354 23 6 0 1.797219 5.503446 9.373218 24 6 0 1.660095 6.849270 9.749258 25 6 0 1.279788 7.324117 11.084757 26 6 0 1.086490 6.437883 12.147355 27 6 0 0.724823 6.907749 13.396101 28 6 0 0.552452 8.280024 13.595323 29 6 0 0.745387 9.175289 12.538745 30 6 0 1.106486 8.695441 11.294961 31 6 0 0.178053 8.769360 14.883572 32 1 0 5.059821 8.087023 0.492435 33 1 0 4.632975 5.108143 3.356891 34 1 0 1.257844 6.267795 3.199751 35 1 0 -0.142531 9.934039 1.572881 36 1 0 2.587617 8.896363 6.618275 37 1 0 1.651072 4.629206 9.985855 38 1 0 1.220131 5.374662 12.011978 39 1 0 0.576809 6.220015 14.215290 40 1 0 0.611285 10.235028 12.697881 41 1 0 1.257280 9.376954 10.471276 42 1 0 4.710497 8.546186 5.035056 43 1 0 5.017459 6.852199 5.486249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097555 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214524 0.000000 5 H 2.802506 4.447516 4.551040 0.965040 0.000000 6 N 6.820097 5.201080 5.442402 4.153632 4.669561 7 N 6.482606 5.219691 3.477660 4.011248 4.631931 8 N 5.300233 5.311402 3.620189 2.864829 3.618094 9 N 2.598499 7.661133 4.711920 4.189777 4.256066 10 N 9.320467 14.636257 11.544798 11.680800 11.610012 11 C 7.234263 5.127254 4.677168 4.576486 5.108326 12 C 5.566051 5.288920 4.853442 3.001309 3.659334 13 C 4.244606 5.769447 2.964057 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407841 1.951935 15 C 4.525941 3.608988 2.354272 2.456200 2.518072 16 C 5.044412 2.343300 3.623751 2.777732 2.479682 17 C 6.334119 1.349196 4.078959 4.160386 3.810282 18 C 7.066174 2.369977 3.618088 5.045523 4.813179 19 C 6.731102 3.630053 2.369978 4.889199 4.850761 20 C 5.542343 4.055062 1.377705 3.755267 3.872343 21 C 2.802119 5.818188 2.842038 2.389656 2.695613 22 C 1.766697 6.674969 4.149598 2.851902 2.985377 23 C 1.676672 8.421580 6.558084 4.406595 4.362184 24 C 2.557422 8.563421 6.027479 4.878976 4.871116 25 C 3.983281 9.791750 7.034749 6.335241 6.302356 26 C 4.662694 10.858524 8.382766 7.271430 7.204841 27 C 6.038253 12.035562 9.398713 8.609341 8.534539 28 C 6.742910 12.248063 9.257797 9.101989 9.044020 29 C 6.300935 11.319598 8.061175 8.380897 8.351022 30 C 4.997654 10.063861 6.858334 7.001795 6.988530 31 C 8.164958 13.557437 10.503129 10.525013 10.459197 32 H 8.267716 5.377581 5.230342 5.589802 6.057716 33 H 5.022000 5.672085 5.466396 2.678214 3.331077 34 H 4.755612 2.554570 4.517278 2.435830 1.978159 35 H 8.062652 2.575053 4.533422 6.083172 5.788877 36 H 3.747757 6.103330 2.176102 3.367520 3.652130 37 H 2.407667 9.193595 7.622200 5.176937 5.088251 38 H 4.369170 10.884765 8.760421 7.109262 7.028656 39 H 6.719698 12.885110 10.419441 9.386715 9.295451 40 H 7.134815 11.680300 8.199587 9.014189 8.996258 41 H 4.954690 9.399877 5.924768 6.578884 6.597039 42 H 4.880713 6.212795 2.330436 3.293185 4.059507 43 H 3.899184 6.636991 3.885086 2.490561 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961772 6.874577 6.015459 0.000000 10 N 15.518758 14.279686 13.503656 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781471 14.308882 13 C 3.585227 2.425917 1.439071 4.668408 12.091642 14 C 4.258276 3.350298 2.454870 3.766078 11.340366 15 C 4.259972 3.190857 2.854705 4.638497 12.036746 16 C 4.138705 3.715837 3.435678 5.582429 12.903701 17 C 4.758300 4.280018 4.388510 6.623836 13.701887 18 C 5.457830 4.463515 4.867101 6.864467 13.683736 19 C 5.530367 4.019483 4.467484 6.156779 12.909562 20 C 4.938459 3.329321 3.468720 5.041667 12.103395 21 C 5.697680 4.545096 3.747187 2.370522 9.902164 22 C 6.694361 5.791321 4.835840 1.340661 8.877948 23 C 8.450485 7.932157 6.804229 2.298064 7.752217 24 C 8.842343 7.968568 6.989948 1.332645 6.837374 25 C 10.262441 9.269792 8.351270 2.430962 5.370098 26 C 11.269229 10.438362 9.436128 3.704618 4.818498 27 C 12.583722 11.653965 10.700473 4.843756 3.498982 28 C 12.974709 11.826410 10.995214 5.043823 2.586985 29 C 12.117566 10.814574 10.085956 4.204695 3.500366 30 C 10.749776 9.497694 8.737535 2.823694 4.818168 31 C 14.377153 13.174346 12.375905 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865740 16.320041 33 H 2.146638 3.226606 2.126069 6.599993 14.041985 34 H 3.986618 4.119348 3.586008 5.788204 13.128246 35 H 6.246953 5.343551 5.862460 7.799072 14.376486 36 H 6.182183 4.674795 4.144179 2.545855 9.701794 37 H 9.183063 8.835872 7.652647 3.329589 7.685615 38 H 11.127251 10.504564 9.411457 4.059602 5.615661 39 H 13.387680 12.560087 11.556552 5.802916 3.480617 40 H 12.604452 11.153054 10.533931 4.841950 3.481944 41 H 10.143186 8.746790 8.094942 2.463343 5.634118 42 H 4.202122 2.490420 2.046795 4.746050 11.935384 43 H 4.000006 3.233960 2.078026 4.609262 11.868559 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249276 3.197754 1.546400 0.000000 15 C 3.984046 3.592354 2.540080 1.555157 0.000000 16 C 4.081722 3.709262 3.552286 2.553961 1.394116 17 C 4.485628 4.663092 4.678777 3.815436 2.384124 18 C 4.847799 5.426174 5.058392 4.340417 2.785649 19 C 4.741971 5.335279 4.410791 3.855618 2.433616 20 C 4.282418 4.464681 3.141439 2.575060 1.390604 21 C 5.592756 4.603354 2.497442 1.472522 2.425418 22 C 6.770790 5.501937 3.562967 2.556026 3.608965 23 C 8.786019 7.184748 5.606672 4.706807 5.825931 24 C 8.968064 7.606335 5.666941 4.772798 5.748176 25 C 10.324671 9.031846 6.987473 6.140734 7.022881 26 C 11.442085 10.006120 8.098155 7.267249 8.223403 27 C 12.700816 11.326658 9.333759 8.525220 9.418237 28 C 12.948107 11.755962 9.596192 8.809801 9.573123 29 C 11.978233 10.945869 8.685513 7.912897 8.569992 30 C 10.639247 9.576093 7.346322 6.542739 7.242262 31 C 14.317995 13.163541 10.968463 10.203218 10.926077 32 H 1.077335 3.125969 4.441443 5.199539 4.728759 33 H 3.142880 1.075933 2.840743 3.308823 3.995760 34 H 4.282106 3.495287 3.790392 2.785243 2.174722 35 H 5.598797 6.358744 6.126811 5.422442 3.867315 36 H 5.844247 5.198172 2.903766 2.187073 2.666866 37 H 9.624069 7.911680 6.513325 5.650287 6.786146 38 H 11.426888 9.846735 8.134376 7.308613 8.355215 39 H 13.573563 12.114418 10.208656 9.407718 10.344273 40 H 12.357070 11.479125 9.141025 8.408392 8.944435 41 H 9.923947 9.025099 6.717566 5.936745 6.512910 42 H 3.739528 3.331359 1.083224 2.176254 2.843717 43 H 4.119797 2.786503 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550703 4.677726 4.974500 4.273516 2.991215 22 C 4.497212 5.667529 6.084634 5.491588 4.283303 23 C 6.433449 7.632068 8.226981 7.791540 6.642432 24 C 6.547998 7.637602 8.002293 7.396747 6.291637 25 C 7.853338 8.855839 9.102865 8.433919 7.407387 26 C 8.964087 10.004525 10.345990 9.747422 8.710725 27 C 10.189047 11.167679 11.419664 10.775179 9.795626 28 C 10.430982 11.308475 11.391171 10.650549 9.754435 29 C 9.500121 10.312215 10.280145 9.467318 8.615192 30 C 8.177337 9.045241 9.079718 8.286939 7.365948 31 C 11.789945 12.620306 12.642759 11.881132 11.038018 32 H 4.729231 4.848761 5.041814 5.011858 4.815543 33 H 4.036449 5.143748 6.065114 6.030920 5.070605 34 H 1.079269 2.127079 3.392539 3.892157 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948716 4.855136 4.842917 3.902200 2.688040 37 H 7.290116 8.496613 9.169829 8.804050 7.668152 38 H 8.999373 10.108096 10.586736 10.078869 8.998284 39 H 11.063582 12.066982 12.379558 11.778188 10.786658 40 H 9.919652 10.634324 10.463408 9.584557 8.825387 41 H 7.519203 8.317540 8.238558 7.371680 6.491839 42 H 4.060298 5.003691 5.087461 4.185638 2.943757 43 H 4.395974 5.619328 6.096596 5.470389 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792431 3.598290 2.551850 1.467538 0.000000 26 C 6.004180 4.716136 3.012332 2.499826 1.397100 27 C 7.200493 5.971300 4.393824 3.765317 2.413226 28 C 7.394433 6.315386 5.204326 4.250429 2.783114 29 C 6.455593 5.537948 4.960781 3.745437 2.413816 30 C 5.092612 4.157582 3.789333 2.470633 1.398124 31 C 8.773063 7.727935 6.606959 5.678413 4.211122 32 H 6.503656 7.732524 9.807534 9.938759 11.272442 33 H 4.631630 5.287276 6.662880 7.261673 8.710586 34 H 3.879965 4.602662 6.243945 6.587561 7.955477 35 H 6.012230 7.084230 9.178128 8.922915 9.965464 36 H 1.080704 2.083065 4.441432 3.854081 4.912416 37 H 4.818310 3.473109 1.077488 2.232654 2.933936 38 H 6.183195 4.826872 2.704195 2.736410 2.159553 39 H 8.131415 6.855859 5.044654 4.638416 3.393148 40 H 6.937094 6.179307 5.903193 4.610612 3.394477 41 H 4.466056 3.771742 4.062183 2.659465 2.142663 42 H 2.683857 3.863076 6.046908 5.865849 7.061310 43 H 2.811375 3.521794 5.224711 5.426339 6.748050 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423533 13.663362 13.857824 12.841816 11.519271 33 H 9.571730 10.922361 11.468958 10.768541 9.397755 34 H 8.950861 10.230308 10.612001 9.794537 8.452739 35 H 11.205048 12.235165 12.155571 11.027887 9.879930 36 H 6.234439 7.305033 7.293900 6.206737 4.909737 37 H 2.874394 4.204696 5.250114 5.291917 4.306344 38 H 1.080104 2.124025 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256099 9.406229 9.520418 8.510183 7.224790 43 H 7.745612 8.999754 9.366539 8.566508 7.241160 31 32 33 34 35 31 C 0.000000 32 H 15.211905 0.000000 33 H 12.888570 4.154640 0.000000 34 H 11.997310 5.009409 3.572254 0.000000 35 H 13.365394 5.625237 7.019788 4.248423 0.000000 36 H 8.610300 6.655279 5.400993 4.512645 5.829792 37 H 6.580144 10.663071 7.284524 6.992197 10.106256 38 H 4.566832 12.441864 9.307474 8.857452 11.472555 39 H 2.665477 14.556780 11.644465 11.036674 13.196284 40 H 2.667042 13.167244 11.389164 10.313654 11.154572 41 H 4.582822 10.756416 8.957262 7.908346 9.025035 42 H 10.843714 4.579111 3.826538 4.525508 6.120839 43 H 10.742674 5.144391 2.779159 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585167 2.201497 0.000000 39 H 8.301856 4.644656 2.446031 0.000000 40 H 6.531426 6.313595 4.946141 4.292323 0.000000 41 H 4.104434 4.788717 4.288762 4.944385 2.472119 42 H 2.671297 7.015214 8.421322 10.333206 8.852944 43 H 3.371086 6.043237 7.693371 9.814030 9.103052 41 42 43 41 H 0.000000 42 H 6.493641 0.000000 43 H 6.735267 1.779717 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): 0.3356623 0.0584122 0.0556086 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 2821.9890741887 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 = 2821.9538840653 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1272. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2013 746. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1272. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2874 225. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.60D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001204 -0.000000260 -0.000000566 2 9 -0.000001743 0.000002885 0.000000623 3 9 0.000001051 -0.000000007 0.000000407 4 8 -0.000001624 0.000000080 -0.000000597 5 1 -0.000001770 0.000000691 -0.000000360 6 7 -0.000002455 -0.000000418 -0.000001142 7 7 -0.000000834 -0.000000636 -0.000000602 8 7 -0.000001249 -0.000000774 -0.000000839 9 7 0.000000617 -0.000000294 0.000000107 10 7 0.000003632 -0.000000761 0.000001045 11 6 -0.000001596 -0.000000451 -0.000000793 12 6 -0.000002152 -0.000000638 -0.000001128 13 6 -0.000000654 -0.000000953 -0.000000681 14 6 -0.000000686 -0.000000047 -0.000000316 15 6 -0.000000479 0.000000706 0.000000185 16 6 -0.000001207 0.000001489 0.000000210 17 6 -0.000001039 0.000002182 0.000000579 18 6 -0.000000157 0.000002183 0.000000919 19 6 0.000000554 0.000001558 0.000000852 20 6 0.000000355 0.000000710 0.000000491 21 6 0.000000028 -0.000000146 -0.000000066 22 6 -0.000000127 -0.000000233 -0.000000114 23 6 -0.000000611 -0.000000384 -0.000000440 24 6 0.000000367 -0.000000366 -0.000000042 25 6 0.000001026 -0.000000458 0.000000179 26 6 0.000000767 -0.000000607 0.000000032 27 6 0.000001424 -0.000000686 0.000000245 28 6 0.000002385 -0.000000622 0.000000642 29 6 0.000002674 -0.000000481 0.000000804 30 6 0.000001992 -0.000000406 0.000000577 31 6 0.000003078 -0.000000697 0.000000882 32 1 -0.000001541 -0.000000280 -0.000000713 33 1 -0.000002634 -0.000000717 -0.000001333 34 1 -0.000001932 0.000001506 -0.000000068 35 1 -0.000000033 0.000002817 0.000001255 36 1 0.000000757 -0.000000206 0.000000202 37 1 -0.000001023 -0.000000431 -0.000000600 38 1 0.000000031 -0.000000652 -0.000000269 39 1 0.000001226 -0.000000790 0.000000118 40 1 0.000003395 -0.000000429 0.000001110 41 1 0.000002198 -0.000000298 0.000000713 42 1 0.000000080 -0.000001184 -0.000000500 43 1 -0.000000886 -0.000001495 -0.000001008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003632 RMS 0.000001161 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 0.000000016 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 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 92 DE= -1.86D-11 DEPred=-5.55D-12 R= 3.36D+00 Trust test= 3.36D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00087 0.00333 0.00508 0.00613 0.00978 Eigenvalues --- 0.01171 0.01347 0.01516 0.01620 0.01840 Eigenvalues --- 0.01871 0.01884 0.01959 0.02085 0.02118 Eigenvalues --- 0.02121 0.02143 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02257 0.02278 Eigenvalues --- 0.02324 0.02375 0.02479 0.02501 0.02511 Eigenvalues --- 0.02723 0.02891 0.03802 0.04694 0.05420 Eigenvalues --- 0.05556 0.06425 0.06516 0.07172 0.07414 Eigenvalues --- 0.07961 0.08362 0.09124 0.11995 0.12716 Eigenvalues --- 0.14304 0.15749 0.15887 0.15944 0.15980 Eigenvalues --- 0.16004 0.16008 0.16016 0.16069 0.16097 Eigenvalues --- 0.16151 0.16735 0.19910 0.21484 0.22078 Eigenvalues --- 0.22713 0.23010 0.23078 0.23709 0.23815 Eigenvalues --- 0.23937 0.24331 0.24790 0.24917 0.25004 Eigenvalues --- 0.25183 0.25734 0.25871 0.26018 0.27117 Eigenvalues --- 0.28578 0.29733 0.33047 0.34121 0.34743 Eigenvalues --- 0.34924 0.35394 0.35536 0.35780 0.35859 Eigenvalues --- 0.35879 0.35930 0.35954 0.36129 0.36324 Eigenvalues --- 0.36448 0.36497 0.36829 0.38252 0.40945 Eigenvalues --- 0.41255 0.41340 0.42062 0.42433 0.42969 Eigenvalues --- 0.44032 0.45317 0.45731 0.46236 0.46318 Eigenvalues --- 0.46911 0.47155 0.47505 0.47721 0.50202 Eigenvalues --- 0.50390 0.52168 0.52258 0.52602 0.53497 Eigenvalues --- 0.53971 0.54872 0.56024 0.57490 0.57958 Eigenvalues --- 0.60851 0.67160 1.28875 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-6.31211447D-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= 8.65874501D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004341 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 3.33857 -0.00000 0.00000 -0.00000 -0.00000 3.33857 R2 3.16845 -0.00000 0.00000 0.00000 0.00000 3.16845 R3 2.54961 0.00000 0.00000 -0.00000 -0.00000 2.54961 R4 2.60348 0.00000 0.00000 -0.00000 -0.00000 2.60348 R5 1.82366 0.00000 0.00000 -0.00000 -0.00000 1.82366 R6 2.66043 0.00000 0.00000 -0.00000 -0.00000 2.66043 R7 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R8 2.49036 -0.00000 0.00000 -0.00000 -0.00000 2.49036 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48893 0.00000 0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 0.00000 0.00000 0.00000 0.00000 2.53972 R12 2.71945 0.00000 0.00000 -0.00000 -0.00000 2.71945 R13 2.53348 -0.00000 0.00000 -0.00000 -0.00000 2.53348 R14 2.51833 -0.00000 0.00000 0.00000 0.00000 2.51833 R15 2.19015 -0.00000 0.00000 0.00000 0.00000 2.19015 R16 2.03587 -0.00000 0.00000 -0.00000 -0.00000 2.03587 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92227 0.00000 0.00000 -0.00000 -0.00000 2.92227 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05588 0.00000 0.00000 -0.00000 -0.00000 2.05588 R21 2.93882 -0.00000 0.00000 0.00000 0.00000 2.93882 R22 2.78266 -0.00000 0.00000 0.00000 0.00000 2.78266 R23 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R24 2.62786 0.00000 0.00000 0.00000 0.00000 2.62786 R25 2.61310 0.00000 0.00000 -0.00000 -0.00000 2.61310 R26 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R27 2.63003 0.00000 0.00000 0.00000 0.00000 2.63003 R28 2.61775 0.00000 0.00000 0.00000 0.00000 2.61775 R29 2.05252 -0.00000 0.00000 -0.00000 -0.00000 2.05252 R30 2.58171 0.00000 0.00000 0.00000 0.00000 2.58171 R31 2.60113 -0.00000 0.00000 0.00000 0.00000 2.60113 R32 2.04223 -0.00000 0.00000 -0.00000 -0.00000 2.04223 R33 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R34 2.03616 -0.00000 0.00000 -0.00000 -0.00000 2.03616 R35 2.77325 0.00000 0.00000 0.00000 0.00000 2.77325 R36 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R37 2.64207 0.00000 0.00000 0.00000 0.00000 2.64207 R38 2.61230 0.00000 0.00000 -0.00000 -0.00000 2.61230 R39 2.04110 -0.00000 0.00000 -0.00000 -0.00000 2.04110 R40 2.64058 -0.00000 0.00000 -0.00000 -0.00000 2.64058 R41 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R42 2.64229 0.00000 0.00000 -0.00000 -0.00000 2.64229 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61004 0.00000 0.00000 -0.00000 -0.00000 2.61004 R45 2.04086 0.00000 0.00000 0.00000 0.00000 2.04086 R46 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 A1 1.55281 -0.00000 0.00000 0.00000 0.00000 1.55281 A2 1.90712 0.00000 0.00000 0.00000 0.00000 1.90712 A3 1.78887 -0.00000 0.00000 -0.00000 -0.00000 1.78887 A4 1.78510 -0.00000 0.00000 -0.00000 -0.00000 1.78510 A5 1.91589 0.00000 0.00000 -0.00000 -0.00000 1.91589 A6 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A7 2.25339 0.00000 0.00000 -0.00000 -0.00000 2.25339 A8 1.95723 -0.00000 0.00000 0.00000 0.00000 1.95723 A9 2.01034 0.00000 0.00000 0.00000 0.00000 2.01034 A10 2.15090 -0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 -0.00000 0.00000 -0.00000 -0.00000 2.12192 A12 1.92446 0.00000 0.00000 0.00000 0.00000 1.92446 A13 2.21970 -0.00000 0.00000 -0.00000 -0.00000 2.21970 A14 2.13902 -0.00000 0.00000 0.00000 0.00000 2.13902 A15 1.92989 0.00000 0.00000 -0.00000 -0.00000 1.92989 A16 1.87877 -0.00000 0.00000 0.00000 0.00000 1.87877 A17 1.91740 0.00000 0.00000 -0.00000 -0.00000 1.91740 A18 1.92798 -0.00000 0.00000 0.00000 0.00000 1.92798 A19 1.88826 0.00000 0.00000 -0.00000 -0.00000 1.88826 A20 1.92181 -0.00000 0.00000 0.00000 0.00000 1.92181 A21 1.83125 0.00000 0.00000 0.00000 0.00000 1.83126 A22 1.95281 -0.00000 0.00000 -0.00000 -0.00000 1.95281 A23 1.95658 0.00000 0.00000 0.00000 0.00000 1.95658 A24 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A25 1.94803 0.00000 0.00000 0.00000 0.00000 1.94803 A26 1.85764 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0.00000 0.00000 0.00000 2.09488 A64 2.09907 -0.00000 0.00000 -0.00000 -0.00000 2.09907 A65 2.09150 0.00000 0.00000 0.00000 0.00000 2.09150 A66 2.09262 -0.00000 0.00000 0.00000 0.00000 2.09262 A67 2.08761 0.00000 0.00000 0.00000 0.00000 2.08761 A68 2.09416 -0.00000 0.00000 -0.00000 -0.00000 2.09416 A69 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A70 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A71 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A73 3.14200 0.00000 0.00000 -0.00000 -0.00000 3.14200 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D1 -0.00594 0.00000 0.00000 0.00000 0.00000 -0.00594 D2 3.08046 0.00000 0.00000 0.00000 0.00000 3.08046 D3 0.00231 -0.00000 0.00000 0.00000 0.00000 0.00231 D4 3.13792 -0.00000 0.00000 0.00001 0.00001 3.13793 D5 -2.84931 -0.00000 0.00000 0.00000 0.00000 -2.84931 D6 -0.76889 0.00000 0.00000 0.00000 0.00000 -0.76888 D7 1.31659 -0.00000 0.00000 -0.00000 -0.00000 1.31659 D8 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0.00000 1.01622 D45 0.10711 -0.00000 0.00000 -0.00001 -0.00001 0.10710 D46 -3.02570 -0.00000 0.00000 -0.00000 -0.00000 -3.02571 D47 -1.94156 -0.00000 0.00000 -0.00001 -0.00001 -1.94156 D48 1.20882 -0.00000 0.00000 -0.00000 -0.00000 1.20882 D49 2.24751 -0.00000 0.00000 -0.00001 -0.00001 2.24751 D50 -0.88530 -0.00000 0.00000 -0.00000 -0.00000 -0.88530 D51 -3.08673 -0.00000 0.00000 -0.00000 -0.00000 -3.08673 D52 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D53 -0.02846 -0.00000 0.00000 0.00000 0.00000 -0.02846 D54 3.05321 0.00000 0.00000 -0.00000 -0.00000 3.05321 D55 0.03888 0.00000 0.00000 0.00000 0.00000 0.03888 D56 3.13427 0.00000 0.00000 0.00000 0.00000 3.13427 D57 -3.01772 -0.00000 0.00000 0.00000 0.00000 -3.01772 D58 0.07767 0.00000 0.00000 0.00000 0.00000 0.07767 D59 3.13592 0.00000 0.00000 0.00000 0.00000 3.13592 D60 -0.05089 -0.00000 0.00000 -0.00000 -0.00000 -0.05089 D61 0.05206 -0.00000 0.00000 0.00000 0.00000 0.05206 D62 -3.13475 -0.00000 0.00000 -0.00000 -0.00000 -3.13475 D63 -3.10158 0.00000 0.00000 -0.00000 -0.00000 -3.10158 D64 0.08206 0.00000 0.00000 0.00000 0.00000 0.08206 D65 0.08592 0.00000 0.00000 0.00000 0.00000 0.08592 D66 -3.01363 0.00000 0.00000 0.00000 0.00000 -3.01363 D67 -0.03782 -0.00000 0.00000 -0.00000 -0.00000 -0.03782 D68 3.05958 -0.00000 0.00000 -0.00000 -0.00000 3.05958 D69 3.05048 0.00000 0.00000 -0.00000 -0.00000 3.05048 D70 -0.04363 -0.00000 0.00000 -0.00000 -0.00000 -0.04363 D71 0.08517 -0.00000 0.00000 0.00000 0.00000 0.08518 D72 -3.11610 0.00000 0.00000 0.00001 0.00001 -3.11609 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01683 -0.00000 0.00000 0.00000 0.00000 0.01683 D75 0.00174 0.00000 0.00000 -0.00000 -0.00000 0.00174 D76 3.13365 -0.00000 0.00000 0.00000 0.00000 3.13365 D77 -3.13332 0.00000 0.00000 -0.00001 -0.00001 -3.13333 D78 -0.00141 -0.00000 0.00000 -0.00001 -0.00001 -0.00142 D79 -3.08870 -0.00000 0.00000 -0.00007 -0.00007 -3.08877 D80 0.05395 -0.00000 0.00000 -0.00007 -0.00007 0.05388 D81 0.06313 -0.00000 0.00000 -0.00007 -0.00007 0.06306 D82 -3.07741 -0.00000 0.00000 -0.00007 -0.00007 -3.07748 D83 -3.13849 0.00000 0.00000 0.00000 0.00000 -3.13849 D84 0.00762 -0.00000 0.00000 -0.00000 -0.00000 0.00762 D85 0.00205 0.00000 0.00000 -0.00000 -0.00000 0.00205 D86 -3.13503 -0.00000 0.00000 -0.00001 -0.00001 -3.13504 D87 3.13865 0.00000 0.00000 -0.00000 -0.00000 3.13865 D88 -0.00152 -0.00000 0.00000 -0.00000 -0.00000 -0.00152 D89 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D90 3.14110 -0.00000 0.00000 0.00000 0.00000 3.14110 D91 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13655 0.00000 0.00000 0.00001 0.00001 3.13655 D94 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00379 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14090 0.00000 0.00000 -0.00000 -0.00000 3.14090 D97 3.13939 0.00000 0.00000 0.00000 0.00000 3.13939 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00193 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D106 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000269 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-8.776858D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233004 5.345029 7.761935 2 9 0 -0.190515 7.364940 1.404132 3 9 0 2.984915 10.101591 4.850505 4 8 0 2.750467 5.900375 5.089311 5 1 0 1.807529 5.708599 5.015881 6 7 0 4.881588 6.221716 1.538574 7 7 0 4.823716 8.230837 2.567271 8 7 0 4.701908 7.230234 3.467399 9 7 0 1.897495 7.717777 8.766772 10 7 0 -0.126136 9.166923 15.928864 11 6 0 4.932416 7.573728 1.431005 12 6 0 4.726905 6.044488 2.835250 13 6 0 4.432872 7.515272 4.852064 14 6 0 2.936218 7.293472 5.171725 15 6 0 2.054724 8.057727 4.143427 16 6 0 1.276308 7.346424 3.231464 17 6 0 0.556273 8.057432 2.289057 18 6 0 0.540313 9.448875 2.264303 19 6 0 1.343748 10.158555 3.141669 20 6 0 2.091765 9.443496 4.033643 21 6 0 2.580975 7.822246 6.499324 22 6 0 2.227460 7.106035 7.620357 23 6 0 1.797241 5.503445 9.373221 24 6 0 1.660106 6.849269 9.749259 25 6 0 1.279791 7.324116 11.084755 26 6 0 1.086417 6.437878 12.147336 27 6 0 0.724742 6.907747 13.396079 28 6 0 0.552442 8.280028 13.595317 29 6 0 0.745454 9.175297 12.538757 30 6 0 1.106559 8.695448 11.294976 31 6 0 0.178035 8.769366 14.883563 32 1 0 5.059792 8.087043 0.492424 33 1 0 4.633001 5.108158 3.356883 34 1 0 1.257852 6.267779 3.199766 35 1 0 -0.142566 9.934009 1.572901 36 1 0 2.587625 8.896363 6.618275 37 1 0 1.651103 4.629204 9.985860 38 1 0 1.219996 5.374652 12.011947 39 1 0 0.576666 6.220009 14.215253 40 1 0 0.611407 10.235041 12.697905 41 1 0 1.257412 9.376964 10.471304 42 1 0 4.710499 8.546201 5.035048 43 1 0 5.017477 6.852216 5.486238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097544 0.000000 3 F 5.627315 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802503 4.447513 4.551040 0.965040 0.000000 6 N 6.820102 5.201083 5.442396 4.153633 4.669560 7 N 6.482608 5.219692 3.477652 4.011247 4.631929 8 N 5.300239 5.311405 3.620185 2.864829 3.618094 9 N 2.598499 7.661119 4.711920 4.189777 4.256063 10 N 9.320469 14.636226 11.544794 11.680800 11.610007 11 C 7.234266 5.127255 4.677160 4.576485 5.108323 12 C 5.566059 5.288924 4.853438 3.001311 3.659335 13 C 4.244611 5.769450 2.964055 2.344071 3.191134 14 C 3.316644 4.896562 2.826851 1.407840 1.951935 15 C 4.525937 3.608988 2.354272 2.456200 2.518071 16 C 5.044404 2.343300 3.623751 2.777732 2.479679 17 C 6.334110 1.349196 4.078959 4.160386 3.810280 18 C 7.066166 2.369977 3.618087 5.045522 4.813177 19 C 6.731097 3.630053 2.369978 4.889199 4.850760 20 C 5.542340 4.055062 1.377705 3.755266 3.872343 21 C 2.802119 5.818185 2.842039 2.389656 2.695613 22 C 1.766696 6.674960 4.149599 2.851902 2.985375 23 C 1.676672 8.421563 6.558084 4.406595 4.362179 24 C 2.557422 8.563402 6.027480 4.878976 4.871112 25 C 3.983282 9.791728 7.034749 6.335241 6.302352 26 C 4.662695 10.858472 8.382770 7.271430 7.204825 27 C 6.038255 12.035510 9.398716 8.609341 8.534524 28 C 6.742912 12.248035 9.257794 9.101989 9.044016 29 C 6.300936 11.319598 8.061168 8.380898 8.351028 30 C 4.997655 10.063868 6.858328 7.001796 6.988537 31 C 8.164960 13.557407 10.503126 10.525013 10.459192 32 H 8.267718 5.377581 5.230334 5.589800 6.057712 33 H 5.022010 5.672091 5.466394 2.678218 3.331081 34 H 4.755605 2.554570 4.517278 2.435830 1.978156 35 H 8.062642 2.575053 4.533422 6.083172 5.788874 36 H 3.747757 6.103328 2.176103 3.367521 3.652131 37 H 2.407666 9.193577 7.622200 5.176936 5.088246 38 H 4.369172 10.884692 8.760430 7.109263 7.028631 39 H 6.719700 12.885040 10.419446 9.386714 9.295430 40 H 7.134816 11.680320 8.199576 9.014190 8.996271 41 H 4.954691 9.399912 5.924756 6.578886 6.597058 42 H 4.880717 6.212799 2.330436 3.293185 4.059507 43 H 3.899192 6.636991 3.885087 2.490560 3.439893 6 7 8 9 10 6 N 0.000000 7 N 2.257905 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961774 6.874577 6.015462 0.000000 10 N 15.518762 14.279687 13.503662 7.582260 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781475 14.308890 13 C 3.585227 2.425917 1.439071 4.668413 12.091650 14 C 4.258275 3.350296 2.454870 3.766078 11.340365 15 C 4.259971 3.190855 2.854705 4.638491 12.036735 16 C 4.138706 3.715837 3.435681 5.582419 12.903682 17 C 4.758301 4.280017 4.388513 6.623823 13.701861 18 C 5.457829 4.463513 4.867102 6.864454 13.683708 19 C 5.530364 4.019479 4.467483 6.156770 12.909541 20 C 4.938456 3.329317 3.468719 5.041661 12.103381 21 C 5.697680 4.545094 3.747187 2.370522 9.902162 22 C 6.694363 5.791321 4.835843 1.340661 8.877948 23 C 8.450491 7.932161 6.804236 2.298064 7.752219 24 C 8.842348 7.968571 6.989955 1.332645 6.837375 25 C 10.262446 9.269794 8.351277 2.430962 5.370098 26 C 11.269245 10.438379 9.436150 3.704619 4.818498 27 C 12.583736 11.653980 10.700493 4.843757 3.498982 28 C 12.974714 11.826411 10.995220 5.043822 2.586985 29 C 12.117560 10.814563 10.085948 4.204692 3.500366 30 C 10.749770 9.497681 8.737525 2.823691 4.818168 31 C 14.377157 13.174347 12.375911 6.440304 1.158976 32 H 2.146073 2.093179 3.116517 8.865738 16.320039 33 H 2.146637 3.226606 2.126069 6.600001 14.041997 34 H 3.986620 4.119349 3.586011 5.788194 13.128229 35 H 6.246953 5.343550 5.862461 7.799058 14.376451 36 H 6.182181 4.674791 4.144177 2.545856 9.701791 37 H 9.183069 8.835875 7.652653 3.329590 7.685621 38 H 11.127277 10.504594 9.411493 4.059606 5.615660 39 H 13.387701 12.560110 11.556581 5.802917 3.480617 40 H 12.604439 11.153033 10.533913 4.841947 3.481945 41 H 10.143170 8.746763 8.094918 2.463339 5.634118 42 H 4.202122 2.490421 2.046795 4.746055 11.935391 43 H 4.000006 3.233961 2.078026 4.609272 11.868574 11 12 13 14 15 11 C 0.000000 12 C 2.086316 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249274 3.197754 1.546399 0.000000 15 C 3.984043 3.592354 2.540081 1.555157 0.000000 16 C 4.081721 3.709264 3.552288 2.553961 1.394116 17 C 4.485627 4.663094 4.678779 3.815436 2.384124 18 C 4.847796 5.426176 5.058393 4.340417 2.785649 19 C 4.741966 5.335279 4.410792 3.855618 2.433616 20 C 4.282412 4.464680 3.141439 2.575060 1.390604 21 C 5.592754 4.603355 2.497443 1.472522 2.425416 22 C 6.770790 5.501941 3.562971 2.556026 3.608960 23 C 8.786023 7.184756 5.606680 4.706808 5.825924 24 C 8.968066 7.606343 5.666949 4.772798 5.748169 25 C 10.324673 9.031854 6.987481 6.140735 7.022873 26 C 11.442098 10.006141 8.098181 7.267252 8.223386 27 C 12.700828 11.326678 9.333783 8.525222 9.418220 28 C 12.948109 11.755970 9.596200 8.809801 9.573113 29 C 11.978223 10.945865 8.685504 7.912893 8.569989 30 C 10.639236 9.576087 7.346311 6.542736 7.242261 31 C 14.317996 13.163549 10.968471 10.203217 10.926066 32 H 1.077335 3.125969 4.441443 5.199536 4.728754 33 H 3.142880 1.075933 2.840743 3.308825 3.995763 34 H 4.282107 3.495292 3.790394 2.785244 2.174722 35 H 5.598795 6.358746 6.126813 5.422442 3.867315 36 H 5.844243 5.198172 2.903765 2.187073 2.666865 37 H 9.624073 7.911688 6.513331 5.650287 6.786140 38 H 11.426912 9.846768 8.134417 7.308620 8.355194 39 H 13.573582 12.114444 10.208689 9.407721 10.344252 40 H 12.357052 11.479113 9.141004 8.408387 8.944437 41 H 9.923926 9.025082 6.717537 5.936739 6.512919 42 H 3.739529 3.331358 1.083224 2.176254 2.843718 43 H 4.119797 2.786502 1.087926 2.150642 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550700 4.677723 4.974497 4.273514 2.991214 22 C 4.497205 5.667521 6.084626 5.491582 4.283299 23 C 6.433438 7.632054 8.226967 7.791531 6.642427 24 C 6.547985 7.637587 8.002278 7.396736 6.291630 25 C 7.853323 8.855820 9.102845 8.433905 7.407378 26 C 8.964055 10.004483 10.345949 9.747394 8.710710 27 C 10.189016 11.167637 11.419622 10.775150 9.795610 28 C 10.430966 11.308452 11.391147 10.650530 9.754423 29 C 9.500120 10.312215 10.280142 9.467313 8.615187 30 C 8.177340 9.045245 9.079721 8.286939 7.365945 31 C 11.789927 12.620281 12.642733 11.881111 11.038006 32 H 4.729229 4.848758 5.041809 5.011851 4.815536 33 H 4.036453 5.143753 6.065117 6.030922 5.070606 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948715 4.855134 4.842915 3.902198 2.688039 37 H 7.290104 8.496598 9.169815 8.804041 7.668146 38 H 8.999329 10.108038 10.586681 10.078833 8.998266 39 H 11.063541 12.066926 12.379503 11.778151 10.786639 40 H 9.919662 10.634338 10.463420 9.584562 8.825386 41 H 7.519224 8.317568 8.238584 7.371695 6.491845 42 H 4.060301 5.003695 5.087464 4.185640 2.943759 43 H 4.395974 5.619329 6.096597 5.470390 4.169479 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515219 2.218117 1.404084 0.000000 25 C 4.792430 3.598290 2.551852 1.467539 0.000000 26 C 6.004183 4.716137 3.012333 2.499827 1.397100 27 C 7.200495 5.971302 4.393825 3.765318 2.413226 28 C 7.394432 6.315386 5.204328 4.250430 2.783114 29 C 6.455589 5.537946 4.960783 3.745437 2.413816 30 C 5.092608 4.157580 3.789335 2.470634 1.398124 31 C 8.773062 7.727935 6.606961 5.678414 4.211123 32 H 6.503653 7.732523 9.807537 9.938760 11.272442 33 H 4.631633 5.287282 6.662891 7.261684 8.710597 34 H 3.879963 4.602656 6.243933 6.587549 7.955463 35 H 6.012226 7.084221 9.178112 8.922896 9.965441 36 H 1.080704 2.083065 4.441433 3.854082 4.912416 37 H 4.818310 3.473108 1.077488 2.232655 2.933939 38 H 6.183202 4.826876 2.704195 2.736411 2.159554 39 H 8.131419 6.855860 5.044655 4.638417 3.393149 40 H 6.937087 6.179305 5.903196 4.610612 3.394477 41 H 4.466048 3.771739 4.062185 2.659465 2.142663 42 H 2.683857 3.863080 6.046915 5.865856 7.061318 43 H 2.811378 3.521801 5.224724 5.426353 6.748065 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785012 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423543 13.663371 13.857823 12.841805 11.519259 33 H 9.571755 10.922384 11.468970 10.768541 9.397753 34 H 8.950829 10.230277 10.611986 9.794538 8.452744 35 H 11.204999 12.235114 12.155541 11.027884 9.879933 36 H 6.234443 7.305036 7.293898 6.206730 4.909730 37 H 2.874396 4.204699 5.250120 5.291923 4.306350 38 H 1.080104 2.124024 3.375485 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387705 3.864593 3.385219 2.139423 1.079656 42 H 8.256127 9.406255 9.520425 8.510170 7.224774 43 H 7.745653 8.999791 9.366555 8.566500 7.241147 31 32 33 34 35 31 C 0.000000 32 H 15.211903 0.000000 33 H 12.888581 4.154639 0.000000 34 H 11.997294 5.009408 3.572260 0.000000 35 H 13.365362 5.625233 7.019791 4.248423 0.000000 36 H 8.610298 6.655274 5.400995 4.512644 5.829790 37 H 6.580150 10.663073 7.284535 6.992184 10.106239 38 H 4.566831 12.441885 9.307511 8.857406 11.472488 39 H 2.665477 14.556795 11.644496 11.036633 13.196218 40 H 2.667042 13.167225 11.389155 10.313666 11.154587 41 H 4.582822 10.756395 8.957249 7.908369 9.025066 42 H 10.843721 4.579112 3.826537 4.525510 6.120842 43 H 10.742690 5.144391 2.779157 4.438953 7.172008 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585176 2.201494 0.000000 39 H 8.301861 4.644658 2.446030 0.000000 40 H 6.531416 6.313602 4.946140 4.292323 0.000000 41 H 4.104421 4.788724 4.288762 4.944385 2.472119 42 H 2.671295 7.015220 8.421369 10.333243 8.852916 43 H 3.371087 6.043249 7.693434 9.814082 9.103027 41 42 43 41 H 0.000000 42 H 6.493601 0.000000 43 H 6.735230 1.779717 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): 0.3356618 0.0584123 0.0556087 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 2821.9893991915 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 = 2821.9542090654 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= 0.000065 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 38. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1948 717. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2667. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 3369 2667. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.63D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001234 -0.000000237 -0.000000572 2 9 -0.000001729 0.000002889 0.000000613 3 9 0.000000999 -0.000000052 0.000000363 4 8 -0.000001596 0.000000021 -0.000000586 5 1 -0.000001759 0.000000722 -0.000000349 6 7 -0.000002396 -0.000000410 -0.000001162 7 7 -0.000000853 -0.000000669 -0.000000626 8 7 -0.000001222 -0.000000860 -0.000000871 9 7 0.000000640 -0.000000286 0.000000059 10 7 0.000003651 -0.000000757 0.000001059 11 6 -0.000001602 -0.000000371 -0.000000847 12 6 -0.000002220 -0.000000622 -0.000001025 13 6 -0.000000678 -0.000000975 -0.000000605 14 6 -0.000000723 -0.000000039 -0.000000234 15 6 -0.000000468 0.000000769 0.000000148 16 6 -0.000001248 0.000001514 0.000000139 17 6 -0.000001052 0.000002238 0.000000580 18 6 -0.000000125 0.000002178 0.000000965 19 6 0.000000591 0.000001362 0.000000917 20 6 0.000000386 0.000000858 0.000000446 21 6 0.000000049 -0.000000235 -0.000000151 22 6 -0.000000069 -0.000000190 -0.000000111 23 6 -0.000000628 -0.000000363 -0.000000435 24 6 0.000000274 -0.000000407 0.000000047 25 6 0.000001062 -0.000000446 0.000000190 26 6 0.000000786 -0.000000608 -0.000000013 27 6 0.000001454 -0.000000647 0.000000271 28 6 0.000002406 -0.000000646 0.000000595 29 6 0.000002629 -0.000000466 0.000000822 30 6 0.000001994 -0.000000447 0.000000563 31 6 0.000003035 -0.000000688 0.000000898 32 1 -0.000001530 -0.000000281 -0.000000731 33 1 -0.000002651 -0.000000716 -0.000001321 34 1 -0.000001938 0.000001508 -0.000000050 35 1 -0.000000042 0.000002819 0.000001241 36 1 0.000000758 -0.000000179 0.000000210 37 1 -0.000001022 -0.000000443 -0.000000567 38 1 0.000000066 -0.000000669 -0.000000289 39 1 0.000001239 -0.000000790 0.000000127 40 1 0.000003382 -0.000000440 0.000001107 41 1 0.000002175 -0.000000292 0.000000699 42 1 0.000000084 -0.000001165 -0.000000505 43 1 -0.000000873 -0.000001482 -0.000001009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003651 RMS 0.000001160 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 0.000000026 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 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 93 DE= -4.55D-12 DEPred=-8.78D-12 R= 5.18D-01 Trust test= 5.18D-01 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00088 0.00352 0.00512 0.00611 0.00969 Eigenvalues --- 0.01172 0.01347 0.01510 0.01620 0.01839 Eigenvalues --- 0.01872 0.01879 0.01967 0.02082 0.02118 Eigenvalues --- 0.02120 0.02139 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02232 0.02253 0.02257 0.02277 Eigenvalues --- 0.02322 0.02378 0.02478 0.02499 0.02510 Eigenvalues --- 0.02723 0.02893 0.03799 0.04690 0.05417 Eigenvalues --- 0.05555 0.06431 0.06508 0.07171 0.07383 Eigenvalues --- 0.07959 0.08359 0.09118 0.11947 0.12701 Eigenvalues --- 0.14204 0.15747 0.15875 0.15941 0.15978 Eigenvalues --- 0.16004 0.16008 0.16016 0.16068 0.16094 Eigenvalues --- 0.16152 0.16730 0.19936 0.21438 0.22073 Eigenvalues --- 0.22711 0.23010 0.23073 0.23710 0.23814 Eigenvalues --- 0.23923 0.24316 0.24789 0.24912 0.25001 Eigenvalues --- 0.25183 0.25729 0.25870 0.26010 0.27122 Eigenvalues --- 0.28577 0.29734 0.33041 0.34083 0.34733 Eigenvalues --- 0.34925 0.35395 0.35534 0.35779 0.35859 Eigenvalues --- 0.35879 0.35929 0.35954 0.36125 0.36324 Eigenvalues --- 0.36446 0.36496 0.36830 0.38250 0.40942 Eigenvalues --- 0.41264 0.41321 0.41976 0.42378 0.42969 Eigenvalues --- 0.44014 0.45304 0.45710 0.46232 0.46314 Eigenvalues --- 0.46912 0.47156 0.47505 0.47718 0.50211 Eigenvalues --- 0.50381 0.52093 0.52233 0.52596 0.53490 Eigenvalues --- 0.53991 0.54850 0.56010 0.57492 0.57954 Eigenvalues --- 0.60856 0.67122 1.28873 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-1.14821961D-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= 8.83670737D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004965 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 3.33857 -0.00000 0.00000 0.00000 0.00000 3.33857 R2 3.16845 -0.00000 0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 0.00000 0.00000 0.00000 0.00000 2.54961 R4 2.60348 -0.00000 0.00000 0.00000 0.00000 2.60348 R5 1.82366 -0.00000 0.00000 0.00000 0.00000 1.82366 R6 2.66043 0.00000 0.00000 0.00000 0.00000 2.66043 R7 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R8 2.49036 0.00000 0.00000 0.00000 0.00000 2.49036 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48893 -0.00000 0.00000 0.00000 0.00000 2.48893 R11 2.53972 -0.00000 0.00000 -0.00000 -0.00000 2.53972 R12 2.71945 0.00000 0.00000 0.00000 0.00000 2.71945 R13 2.53348 -0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.51833 0.00000 0.00000 -0.00000 -0.00000 2.51833 R15 2.19015 -0.00000 0.00000 -0.00000 -0.00000 2.19015 R16 2.03587 0.00000 0.00000 0.00000 0.00000 2.03587 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92227 -0.00000 0.00000 0.00000 0.00000 2.92227 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05588 0.00000 0.00000 0.00000 0.00000 2.05588 R21 2.93882 0.00000 0.00000 -0.00000 -0.00000 2.93882 R22 2.78266 -0.00000 0.00000 -0.00000 -0.00000 2.78266 R23 2.63450 0.00000 0.00000 -0.00000 -0.00000 2.63450 R24 2.62786 -0.00000 0.00000 -0.00000 -0.00000 2.62786 R25 2.61310 0.00000 0.00000 0.00000 0.00000 2.61310 R26 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R27 2.63003 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R28 2.61775 -0.00000 0.00000 -0.00000 -0.00000 2.61775 R29 2.05252 0.00000 0.00000 0.00000 0.00000 2.05252 R30 2.58171 -0.00000 0.00000 -0.00000 -0.00000 2.58171 R31 2.60113 0.00000 0.00000 -0.00000 -0.00000 2.60113 R32 2.04223 0.00000 0.00000 0.00000 0.00000 2.04223 R33 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R34 2.03616 0.00000 0.00000 0.00000 0.00000 2.03616 R35 2.77325 -0.00000 0.00000 -0.00000 -0.00000 2.77325 R36 2.64014 -0.00000 0.00000 -0.00000 -0.00000 2.64014 R37 2.64207 -0.00000 0.00000 -0.00000 -0.00000 2.64207 R38 2.61230 0.00000 0.00000 0.00000 0.00000 2.61230 R39 2.04110 0.00000 0.00000 0.00000 0.00000 2.04110 R40 2.64058 -0.00000 0.00000 0.00000 0.00000 2.64058 R41 2.04052 0.00000 0.00000 -0.00000 -0.00000 2.04052 R42 2.64229 -0.00000 0.00000 0.00000 0.00000 2.64229 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R45 2.04086 -0.00000 0.00000 -0.00000 -0.00000 2.04086 R46 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 A1 1.55281 0.00000 0.00000 -0.00000 -0.00000 1.55281 A2 1.90712 -0.00000 0.00000 -0.00000 -0.00000 1.90712 A3 1.78887 0.00000 0.00000 0.00000 0.00000 1.78887 A4 1.78510 0.00000 0.00000 0.00000 0.00000 1.78510 A5 1.91589 0.00000 0.00000 0.00000 0.00000 1.91589 A6 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A7 2.25339 -0.00000 0.00000 0.00000 0.00000 2.25339 A8 1.95723 -0.00000 0.00000 -0.00000 -0.00000 1.95723 A9 2.01034 -0.00000 0.00000 -0.00000 -0.00000 2.01034 A10 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 0.00000 0.00000 0.00000 0.00000 2.12192 A12 1.92446 -0.00000 0.00000 -0.00000 -0.00000 1.92446 A13 2.21970 0.00000 0.00000 0.00000 0.00000 2.21970 A14 2.13902 -0.00000 0.00000 -0.00000 -0.00000 2.13902 A15 1.92989 -0.00000 0.00000 0.00000 0.00000 1.92989 A16 1.87877 0.00000 0.00000 -0.00000 -0.00000 1.87877 A17 1.91740 -0.00000 0.00000 0.00000 0.00000 1.91740 A18 1.92798 0.00000 0.00000 -0.00000 -0.00000 1.92798 A19 1.88826 0.00000 0.00000 0.00000 0.00000 1.88826 A20 1.92181 -0.00000 0.00000 -0.00000 -0.00000 1.92181 A21 1.83126 -0.00000 0.00000 -0.00000 -0.00000 1.83125 A22 1.95281 0.00000 0.00000 0.00000 0.00000 1.95281 A23 1.95658 -0.00000 0.00000 -0.00000 -0.00000 1.95658 A24 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A25 1.94803 -0.00000 0.00000 -0.00000 -0.00000 1.94803 A26 1.85764 0.00000 0.00000 0.00000 0.00000 1.85764 A27 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A28 2.12566 -0.00000 0.00000 -0.00000 -0.00000 2.12566 A29 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 A30 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 A31 2.13967 -0.00000 0.00000 -0.00000 -0.00000 2.13967 A32 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A33 2.06157 0.00000 0.00000 0.00000 0.00000 2.06157 A34 2.08879 0.00000 0.00000 0.00000 0.00000 2.08879 A35 2.13195 -0.00000 0.00000 -0.00000 -0.00000 2.13195 A36 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A37 2.05453 -0.00000 0.00000 0.00000 0.00000 2.05453 A38 2.14004 0.00000 0.00000 0.00000 0.00000 2.14004 A39 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 A40 2.03362 -0.00000 0.00000 0.00000 0.00000 2.03362 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.16342 -0.00000 0.00000 -0.00000 -0.00000 2.16342 A43 2.22609 -0.00000 0.00000 -0.00000 -0.00000 2.22609 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01429 0.00000 0.00000 -0.00000 -0.00000 2.01429 A46 1.96825 -0.00000 0.00000 0.00000 0.00000 1.96825 A47 2.19335 -0.00000 0.00000 -0.00000 -0.00000 2.19335 A48 2.12024 0.00000 0.00000 -0.00000 -0.00000 2.12024 A49 1.95338 0.00000 0.00000 -0.00000 -0.00000 1.95338 A50 2.10017 0.00000 0.00000 0.00000 0.00000 2.10018 A51 2.22961 -0.00000 0.00000 -0.00000 -0.00000 2.22961 A52 1.99306 -0.00000 0.00000 0.00000 0.00000 1.99307 A53 2.10157 0.00000 0.00000 0.00000 0.00000 2.10157 A54 2.18851 -0.00000 0.00000 -0.00000 -0.00000 2.18851 A55 2.12087 -0.00000 0.00000 -0.00000 -0.00000 2.12087 A56 2.07865 0.00000 0.00000 0.00000 0.00000 2.07865 A57 2.08366 0.00000 0.00000 0.00000 0.00000 2.08366 A58 2.10324 -0.00000 0.00000 -0.00000 -0.00000 2.10324 A59 2.10828 -0.00000 0.00000 -0.00000 -0.00000 2.10828 A60 2.07165 0.00000 0.00000 0.00000 0.00000 2.07166 A61 2.08848 -0.00000 0.00000 -0.00000 -0.00000 2.08848 A62 2.09983 0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09488 0.00000 0.00000 -0.00000 -0.00000 2.09488 A64 2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A65 2.09150 -0.00000 0.00000 -0.00000 -0.00000 2.09150 A66 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A67 2.08761 -0.00000 0.00000 -0.00000 -0.00000 2.08761 A68 2.09416 0.00000 0.00000 0.00000 0.00000 2.09416 A69 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A70 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A71 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A72 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A73 3.14200 0.00000 0.00000 0.00000 0.00000 3.14200 A74 3.14125 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00594 -0.00000 0.00000 -0.00000 -0.00000 -0.00594 D2 3.08046 -0.00000 0.00000 -0.00000 -0.00000 3.08046 D3 0.00231 0.00000 0.00000 -0.00000 -0.00000 0.00231 D4 3.13793 0.00000 0.00000 -0.00001 -0.00001 3.13792 D5 -2.84931 -0.00000 0.00000 -0.00000 -0.00000 -2.84931 D6 -0.76888 -0.00000 0.00000 -0.00000 -0.00000 -0.76889 D7 1.31659 0.00000 0.00000 0.00000 0.00000 1.31659 D8 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D9 3.13666 0.00000 0.00000 0.00000 0.00000 3.13666 D10 -0.01124 -0.00000 0.00000 -0.00000 -0.00000 -0.01124 D11 3.13337 -0.00000 0.00000 -0.00000 -0.00000 3.13337 D12 -0.01275 -0.00000 0.00000 -0.00000 -0.00000 -0.01275 D13 -3.04142 -0.00000 0.00000 -0.00000 -0.00000 -3.04142 D14 0.00595 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12773 0.00000 0.00000 0.00000 0.00000 -3.12773 D16 0.01588 0.00000 0.00000 0.00000 0.00000 0.01589 D17 -3.12856 0.00000 0.00000 0.00000 0.00000 -3.12856 D18 3.03232 0.00000 0.00000 0.00000 0.00000 3.03233 D19 -0.11212 0.00000 0.00000 0.00000 0.00000 -0.11212 D20 1.76021 0.00000 0.00000 0.00000 0.00000 1.76021 D21 -0.34729 0.00000 0.00000 0.00000 0.00000 -0.34728 D22 -2.43999 0.00000 0.00000 0.00000 0.00000 -2.43999 D23 -1.24429 0.00000 0.00000 0.00000 0.00000 -1.24429 D24 2.93140 0.00000 0.00000 0.00000 0.00000 2.93140 D25 0.83869 0.00000 0.00000 0.00000 0.00000 0.83870 D26 0.00803 0.00000 0.00000 0.00000 0.00000 0.00804 D27 -3.08098 0.00000 0.00000 0.00000 0.00000 -3.08098 D28 -0.00634 -0.00000 0.00000 -0.00000 -0.00000 -0.00635 D29 -3.13879 -0.00000 0.00000 -0.00000 -0.00000 -3.13879 D30 1.21142 0.00000 0.00000 -0.00000 -0.00000 1.21141 D31 -0.89140 -0.00000 0.00000 -0.00000 -0.00000 -0.89141 D32 -2.94889 -0.00000 0.00000 -0.00000 -0.00000 -2.94889 D33 -2.99383 0.00000 0.00000 -0.00000 -0.00000 -2.99383 D34 1.18653 -0.00000 0.00000 -0.00000 -0.00000 1.18653 D35 -0.87095 -0.00000 0.00000 -0.00000 -0.00000 -0.87095 D36 -0.88908 0.00000 0.00000 -0.00000 -0.00000 -0.88908 D37 -2.99190 -0.00000 0.00000 -0.00000 -0.00000 -2.99190 D38 1.23380 -0.00000 0.00000 -0.00000 -0.00000 1.23380 D39 -0.06905 0.00000 0.00000 -0.00000 -0.00000 -0.06905 D40 -3.12420 0.00000 0.00000 -0.00000 -0.00000 -3.12420 D41 1.95869 0.00000 0.00000 -0.00000 -0.00000 1.95869 D42 -1.09646 0.00000 0.00000 -0.00000 -0.00000 -1.09646 D43 -2.21182 -0.00000 0.00000 -0.00000 -0.00000 -2.21183 D44 1.01622 -0.00000 0.00000 -0.00000 -0.00000 1.01621 D45 0.10710 0.00000 0.00000 0.00001 0.00001 0.10711 D46 -3.02571 -0.00000 0.00000 0.00000 0.00000 -3.02570 D47 -1.94156 0.00000 0.00000 0.00001 0.00001 -1.94156 D48 1.20882 0.00000 0.00000 0.00000 0.00000 1.20882 D49 2.24751 0.00000 0.00000 0.00001 0.00001 2.24751 D50 -0.88530 0.00000 0.00000 0.00000 0.00000 -0.88530 D51 -3.08673 0.00000 0.00000 0.00000 0.00000 -3.08673 D52 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D53 -0.02846 -0.00000 0.00000 -0.00000 -0.00000 -0.02846 D54 3.05321 0.00000 0.00000 0.00000 0.00000 3.05321 D55 0.03888 -0.00000 0.00000 -0.00000 -0.00000 0.03888 D56 3.13427 0.00000 0.00000 -0.00000 -0.00000 3.13427 D57 -3.01772 -0.00000 0.00000 -0.00000 -0.00000 -3.01772 D58 0.07767 0.00000 0.00000 -0.00000 -0.00000 0.07767 D59 3.13592 -0.00000 0.00000 -0.00000 -0.00000 3.13592 D60 -0.05089 -0.00000 0.00000 0.00000 0.00000 -0.05089 D61 0.05206 -0.00000 0.00000 -0.00000 -0.00000 0.05206 D62 -3.13475 -0.00000 0.00000 0.00000 0.00000 -3.13475 D63 -3.10158 0.00000 0.00000 0.00000 0.00000 -3.10158 D64 0.08206 0.00000 0.00000 -0.00000 -0.00000 0.08206 D65 0.08592 0.00000 0.00000 -0.00000 -0.00000 0.08591 D66 -3.01363 0.00000 0.00000 -0.00000 -0.00000 -3.01363 D67 -0.03782 -0.00000 0.00000 0.00000 0.00000 -0.03782 D68 3.05958 0.00000 0.00000 0.00000 0.00000 3.05958 D69 3.05048 0.00000 0.00000 0.00000 0.00000 3.05048 D70 -0.04363 -0.00000 0.00000 0.00000 0.00000 -0.04363 D71 0.08518 0.00000 0.00000 -0.00000 -0.00000 0.08517 D72 -3.11609 -0.00000 0.00000 -0.00001 -0.00001 -3.11610 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01683 0.00000 0.00000 -0.00000 -0.00000 0.01683 D75 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00174 D76 3.13365 0.00000 0.00000 -0.00000 -0.00000 3.13365 D77 -3.13333 -0.00000 0.00000 0.00001 0.00001 -3.13332 D78 -0.00142 0.00000 0.00000 0.00001 0.00001 -0.00141 D79 -3.08877 0.00000 0.00000 0.00008 0.00008 -3.08869 D80 0.05388 0.00000 0.00000 0.00007 0.00007 0.05396 D81 0.06306 0.00000 0.00000 0.00008 0.00008 0.06314 D82 -3.07748 0.00000 0.00000 0.00008 0.00008 -3.07740 D83 -3.13849 -0.00000 0.00000 -0.00000 -0.00000 -3.13849 D84 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D85 0.00205 -0.00000 0.00000 0.00000 0.00000 0.00205 D86 -3.13504 0.00000 0.00000 0.00001 0.00001 -3.13503 D87 3.13865 -0.00000 0.00000 0.00000 0.00000 3.13865 D88 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D89 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D90 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D91 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13655 -0.00000 0.00000 -0.00001 -0.00001 3.13654 D94 -0.00379 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D97 3.13939 -0.00000 0.00000 -0.00000 -0.00000 3.13939 D98 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D106 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000307 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-1.232783D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232971 5.345030 7.761929 2 9 0 -0.190498 7.364975 1.404105 3 9 0 2.984928 10.101591 4.850511 4 8 0 2.750439 5.900376 5.089306 5 1 0 1.807499 5.708609 5.015872 6 7 0 4.881588 6.221696 1.538586 7 7 0 4.823732 8.230818 2.567282 8 7 0 4.701904 7.230216 3.467409 9 7 0 1.897483 7.717779 8.766771 10 7 0 -0.126108 9.166915 15.928877 11 6 0 4.932434 7.573708 1.431017 12 6 0 4.726892 6.044470 2.835260 13 6 0 4.432862 7.515258 4.852072 14 6 0 2.936204 7.293471 5.171723 15 6 0 2.054724 8.057736 4.143420 16 6 0 1.276310 7.346443 3.231450 17 6 0 0.556289 8.057459 2.289037 18 6 0 0.540343 9.448902 2.264286 19 6 0 1.343776 10.158573 3.141660 20 6 0 2.091779 9.443505 4.033640 21 6 0 2.580960 7.822247 6.499323 22 6 0 2.227440 7.106036 7.620354 23 6 0 1.797216 5.503447 9.373217 24 6 0 1.660093 6.849270 9.749258 25 6 0 1.279787 7.324117 11.084757 26 6 0 1.086501 6.437883 12.147358 27 6 0 0.724835 6.907750 13.396104 28 6 0 0.552454 8.280024 13.595324 29 6 0 0.745377 9.175288 12.538744 30 6 0 1.106475 8.695440 11.294959 31 6 0 0.178055 8.769360 14.883574 32 1 0 5.059824 8.087021 0.492437 33 1 0 4.632972 5.108141 3.356892 34 1 0 1.257843 6.267798 3.199749 35 1 0 -0.142525 9.934043 1.572878 36 1 0 2.587616 8.896363 6.618275 37 1 0 1.651067 4.629207 9.985855 38 1 0 1.220150 5.374664 12.011982 39 1 0 0.576829 6.220016 14.215295 40 1 0 0.611267 10.235026 12.697878 41 1 0 1.257261 9.376953 10.471272 42 1 0 4.710497 8.546184 5.035057 43 1 0 5.017457 6.852197 5.486250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097556 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214524 0.000000 5 H 2.802507 4.447516 4.551040 0.965040 0.000000 6 N 6.820096 5.201079 5.442403 4.153632 4.669561 7 N 6.482605 5.219690 3.477661 4.011248 4.631931 8 N 5.300232 5.311401 3.620189 2.864829 3.618094 9 N 2.598499 7.661135 4.711920 4.189777 4.256067 10 N 9.320467 14.636262 11.544798 11.680800 11.610013 11 C 7.234262 5.127253 4.677168 4.576486 5.108326 12 C 5.566051 5.288919 4.853442 3.001308 3.659334 13 C 4.244605 5.769447 2.964057 2.344071 3.191134 14 C 3.316644 4.896562 2.826851 1.407841 1.951935 15 C 4.525942 3.608988 2.354272 2.456200 2.518072 16 C 5.044412 2.343300 3.623751 2.777732 2.479682 17 C 6.334120 1.349196 4.078959 4.160386 3.810282 18 C 7.066175 2.369977 3.618088 5.045523 4.813179 19 C 6.731103 3.630053 2.369978 4.889199 4.850761 20 C 5.542344 4.055062 1.377705 3.755267 3.872343 21 C 2.802119 5.818189 2.842038 2.389656 2.695613 22 C 1.766697 6.674970 4.149598 2.851902 2.985378 23 C 1.676672 8.421582 6.558084 4.406595 4.362185 24 C 2.557422 8.563423 6.027479 4.878976 4.871117 25 C 3.983281 9.791753 7.034749 6.335241 6.302357 26 C 4.662693 10.858532 8.382765 7.271430 7.204844 27 C 6.038253 12.035569 9.398713 8.609341 8.534541 28 C 6.742910 12.248066 9.257797 9.101989 9.044021 29 C 6.300934 11.319597 8.061176 8.380897 8.351022 30 C 4.997654 10.063860 6.858335 7.001795 6.988529 31 C 8.164958 13.557441 10.503129 10.525013 10.459198 32 H 8.267716 5.377580 5.230343 5.589802 6.057716 33 H 5.021999 5.672084 5.466396 2.678213 3.331077 34 H 4.755613 2.554570 4.517278 2.435830 1.978159 35 H 8.062653 2.575053 4.533422 6.083172 5.788877 36 H 3.747757 6.103330 2.176102 3.367520 3.652130 37 H 2.407667 9.193597 7.622200 5.176937 5.088252 38 H 4.369169 10.884775 8.760420 7.109262 7.028660 39 H 6.719698 12.885120 10.419441 9.386715 9.295454 40 H 7.134815 11.680297 8.199588 9.014189 8.996257 41 H 4.954690 9.399871 5.924769 6.578884 6.597037 42 H 4.880712 6.212795 2.330436 3.293185 4.059507 43 H 3.899183 6.636990 3.885087 2.490561 3.439895 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961772 6.874577 6.015458 0.000000 10 N 15.518757 14.279686 13.503655 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781470 14.308881 13 C 3.585227 2.425917 1.439071 4.668407 12.091641 14 C 4.258276 3.350298 2.454871 3.766078 11.340366 15 C 4.259972 3.190858 2.854705 4.638498 12.036748 16 C 4.138705 3.715837 3.435678 5.582430 12.903703 17 C 4.758300 4.280017 4.388510 6.623837 13.701890 18 C 5.457830 4.463514 4.867100 6.864468 13.683740 19 C 5.530367 4.019483 4.467484 6.156780 12.909565 20 C 4.938460 3.329322 3.468720 5.041668 12.103396 21 C 5.697680 4.545096 3.747187 2.370522 9.902164 22 C 6.694361 5.791321 4.835840 1.340661 8.877949 23 C 8.450484 7.932156 6.804228 2.298064 7.752216 24 C 8.842342 7.968567 6.989948 1.332645 6.837374 25 C 10.262440 9.269791 8.351269 2.430962 5.370098 26 C 11.269226 10.438360 9.436125 3.704618 4.818498 27 C 12.583720 11.653963 10.700470 4.843756 3.498982 28 C 12.974709 11.826409 10.995213 5.043823 2.586985 29 C 12.117567 10.814576 10.085957 4.204695 3.500366 30 C 10.749777 9.497696 8.737536 2.823695 4.818168 31 C 14.377152 13.174345 12.375904 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865740 16.320041 33 H 2.146638 3.226606 2.126069 6.599993 14.041984 34 H 3.986617 4.119347 3.586007 5.788205 13.128248 35 H 6.246952 5.343550 5.862459 7.799074 14.376490 36 H 6.182183 4.674795 4.144179 2.545855 9.701794 37 H 9.183063 8.835872 7.652646 3.329589 7.685614 38 H 11.127247 10.504560 9.411452 4.059602 5.615661 39 H 13.387677 12.560084 11.556548 5.802916 3.480617 40 H 12.604454 11.153057 10.533934 4.841951 3.481944 41 H 10.143188 8.746794 8.094946 2.463344 5.634118 42 H 4.202122 2.490420 2.046795 4.746050 11.935383 43 H 4.000006 3.233960 2.078026 4.609261 11.868557 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249277 3.197754 1.546400 0.000000 15 C 3.984046 3.592354 2.540080 1.555157 0.000000 16 C 4.081721 3.709261 3.552286 2.553961 1.394116 17 C 4.485628 4.663091 4.678777 3.815436 2.384124 18 C 4.847798 5.426174 5.058391 4.340417 2.785649 19 C 4.741971 5.335279 4.410791 3.855618 2.433616 20 C 4.282418 4.464681 3.141439 2.575060 1.390604 21 C 5.592756 4.603354 2.497442 1.472522 2.425418 22 C 6.770790 5.501936 3.562966 2.556026 3.608965 23 C 8.786018 7.184747 5.606671 4.706807 5.825932 24 C 8.968063 7.606334 5.666940 4.772797 5.748177 25 C 10.324670 9.031845 6.987472 6.140734 7.022882 26 C 11.442083 10.006117 8.098151 7.267249 8.223405 27 C 12.700815 11.326656 9.333756 8.525220 9.418239 28 C 12.948107 11.755961 9.596191 8.809802 9.573125 29 C 11.978234 10.945870 8.685514 7.912897 8.569992 30 C 10.639248 9.576094 7.346324 6.542740 7.242261 31 C 14.317995 13.163540 10.968462 10.203218 10.926078 32 H 1.077335 3.125969 4.441443 5.199539 4.728759 33 H 3.142880 1.075933 2.840743 3.308822 3.995760 34 H 4.282106 3.495286 3.790392 2.785243 2.174722 35 H 5.598796 6.358743 6.126811 5.422442 3.867315 36 H 5.844248 5.198172 2.903765 2.187073 2.666866 37 H 9.624069 7.911679 6.513324 5.650287 6.786147 38 H 11.426884 9.846731 8.134370 7.308612 8.355218 39 H 13.573560 12.114414 10.208652 9.407717 10.344276 40 H 12.357073 11.479127 9.141028 8.408393 8.944434 41 H 9.923951 9.025101 6.717570 5.936746 6.512909 42 H 3.739528 3.331359 1.083224 2.176254 2.843716 43 H 4.119797 2.786503 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550703 4.677726 4.974501 4.273517 2.991216 22 C 4.497213 5.667530 6.084635 5.491589 4.283303 23 C 6.433451 7.632070 8.226983 7.791541 6.642433 24 C 6.547999 7.637604 8.002295 7.396749 6.291637 25 C 7.853340 8.855841 9.102867 8.433921 7.407388 26 C 8.964091 10.004531 10.345996 9.747426 8.710727 27 C 10.189052 11.167684 11.419670 10.775183 9.795628 28 C 10.430985 11.308478 11.391174 10.650551 9.754436 29 C 9.500120 10.312215 10.280145 9.467319 8.615192 30 C 8.177336 9.045240 9.079718 8.286939 7.365948 31 C 11.789947 12.620310 12.642763 11.881135 11.038020 32 H 4.729231 4.848760 5.041813 5.011858 4.815543 33 H 4.036448 5.143748 6.065114 6.030920 5.070605 34 H 1.079269 2.127079 3.392539 3.892157 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948717 4.855137 4.842918 3.902200 2.688040 37 H 7.290117 8.496615 9.169831 8.804052 7.668152 38 H 8.999379 10.108104 10.586744 10.078874 8.998287 39 H 11.063587 12.066990 12.379566 11.778193 10.786661 40 H 9.919650 10.634321 10.463406 9.584557 8.825387 41 H 7.519199 8.317535 8.238554 7.371678 6.491838 42 H 4.060298 5.003691 5.087461 4.185637 2.943757 43 H 4.395974 5.619328 6.096596 5.470389 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792431 3.598290 2.551850 1.467538 0.000000 26 C 6.004179 4.716135 3.012332 2.499826 1.397100 27 C 7.200493 5.971300 4.393824 3.765317 2.413226 28 C 7.394433 6.315386 5.204325 4.250429 2.783114 29 C 6.455594 5.537948 4.960780 3.745437 2.413816 30 C 5.092613 4.157583 3.789332 2.470633 1.398124 31 C 8.773063 7.727935 6.606958 5.678413 4.211122 32 H 6.503657 7.732524 9.807534 9.938759 11.272442 33 H 4.631630 5.287275 6.662878 7.261672 8.710585 34 H 3.879965 4.602663 6.243946 6.587562 7.955478 35 H 6.012230 7.084231 9.178130 8.922917 9.965467 36 H 1.080704 2.083065 4.441432 3.854081 4.912416 37 H 4.818310 3.473109 1.077488 2.232653 2.933935 38 H 6.183194 4.826871 2.704195 2.736409 2.159553 39 H 8.131415 6.855858 5.044654 4.638416 3.393148 40 H 6.937095 6.179308 5.903193 4.610611 3.394477 41 H 4.466058 3.771743 4.062182 2.659465 2.142663 42 H 2.683857 3.863076 6.046908 5.865848 7.061309 43 H 2.811375 3.521793 5.224710 5.426337 6.748049 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423531 13.663361 13.857824 12.841818 11.519272 33 H 9.571727 10.922358 11.468957 10.768541 9.397756 34 H 8.950865 10.230312 10.612003 9.794536 8.452738 35 H 11.205055 12.235172 12.155575 11.027887 9.879930 36 H 6.234439 7.305033 7.293900 6.206738 4.909738 37 H 2.874394 4.204696 5.250113 5.291916 4.306343 38 H 1.080104 2.124025 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256095 9.406225 9.520417 8.510186 7.224792 43 H 7.745607 8.999749 9.366538 8.566509 7.241162 31 32 33 34 35 31 C 0.000000 32 H 15.211905 0.000000 33 H 12.888568 4.154640 0.000000 34 H 11.997312 5.009408 3.572253 0.000000 35 H 13.365399 5.625236 7.019788 4.248423 0.000000 36 H 8.610300 6.655279 5.400993 4.512646 5.829793 37 H 6.580143 10.663071 7.284523 6.992198 10.106258 38 H 4.566832 12.441861 9.307469 8.857458 11.472564 39 H 2.665477 14.556778 11.644461 11.036680 13.196294 40 H 2.667042 13.167247 11.389165 10.313652 11.154570 41 H 4.582822 10.756419 8.957264 7.908343 9.025030 42 H 10.843713 4.579111 3.826538 4.525507 6.120838 43 H 10.742672 5.144391 2.779159 4.438953 7.172006 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585166 2.201497 0.000000 39 H 8.301856 4.644656 2.446031 0.000000 40 H 6.531428 6.313594 4.946141 4.292323 0.000000 41 H 4.104436 4.788716 4.288762 4.944385 2.472119 42 H 2.671297 7.015214 8.421315 10.333200 8.852949 43 H 3.371086 6.043236 7.693362 9.814023 9.103055 41 42 43 41 H 0.000000 42 H 6.493647 0.000000 43 H 6.735273 1.779717 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): 0.3356624 0.0584122 0.0556086 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 2821.9890438371 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 = 2821.9538537134 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= -0.000075 0.000041 -0.000023 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2155. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2874 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 202. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2903 1778. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.84D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001211 -0.000000256 -0.000000558 2 9 -0.000001744 0.000002881 0.000000616 3 9 0.000001051 -0.000000011 0.000000412 4 8 -0.000001622 0.000000077 -0.000000603 5 1 -0.000001774 0.000000688 -0.000000355 6 7 -0.000002469 -0.000000412 -0.000001158 7 7 -0.000000817 -0.000000632 -0.000000599 8 7 -0.000001273 -0.000000780 -0.000000861 9 7 0.000000617 -0.000000296 0.000000103 10 7 0.000003635 -0.000000762 0.000001037 11 6 -0.000001597 -0.000000455 -0.000000788 12 6 -0.000002124 -0.000000633 -0.000001107 13 6 -0.000000668 -0.000000953 -0.000000672 14 6 -0.000000692 -0.000000035 -0.000000315 15 6 -0.000000463 0.000000680 0.000000204 16 6 -0.000001201 0.000001492 0.000000209 17 6 -0.000001042 0.000002187 0.000000580 18 6 -0.000000165 0.000002163 0.000000915 19 6 0.000000548 0.000001600 0.000000846 20 6 0.000000366 0.000000698 0.000000497 21 6 0.000000032 -0.000000140 -0.000000086 22 6 -0.000000132 -0.000000245 -0.000000098 23 6 -0.000000592 -0.000000386 -0.000000460 24 6 0.000000370 -0.000000363 -0.000000027 25 6 0.000001020 -0.000000450 0.000000170 26 6 0.000000765 -0.000000606 0.000000027 27 6 0.000001419 -0.000000689 0.000000245 28 6 0.000002390 -0.000000629 0.000000632 29 6 0.000002681 -0.000000475 0.000000802 30 6 0.000001996 -0.000000415 0.000000571 31 6 0.000003069 -0.000000692 0.000000906 32 1 -0.000001543 -0.000000281 -0.000000713 33 1 -0.000002636 -0.000000719 -0.000001332 34 1 -0.000001935 0.000001504 -0.000000066 35 1 -0.000000037 0.000002819 0.000001255 36 1 0.000000753 -0.000000203 0.000000205 37 1 -0.000001025 -0.000000432 -0.000000607 38 1 0.000000024 -0.000000649 -0.000000265 39 1 0.000001224 -0.000000791 0.000000119 40 1 0.000003396 -0.000000426 0.000001111 41 1 0.000002201 -0.000000297 0.000000717 42 1 0.000000084 -0.000001182 -0.000000500 43 1 -0.000000881 -0.000001497 -0.000001008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003635 RMS 0.000001161 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 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 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 94 DE= 2.41D-11 DEPred=-1.23D-11 R=-1.96D+00 Trust test=-1.96D+00 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00087 0.00330 0.00507 0.00614 0.00979 Eigenvalues --- 0.01171 0.01346 0.01517 0.01620 0.01840 Eigenvalues --- 0.01871 0.01885 0.01958 0.02086 0.02118 Eigenvalues --- 0.02121 0.02143 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02257 0.02280 Eigenvalues --- 0.02325 0.02377 0.02479 0.02501 0.02512 Eigenvalues --- 0.02725 0.02893 0.03806 0.04695 0.05421 Eigenvalues --- 0.05556 0.06423 0.06517 0.07173 0.07420 Eigenvalues --- 0.07961 0.08363 0.09124 0.12003 0.12718 Eigenvalues --- 0.14315 0.15749 0.15886 0.15944 0.15980 Eigenvalues --- 0.16004 0.16008 0.16016 0.16070 0.16098 Eigenvalues --- 0.16152 0.16740 0.19908 0.21480 0.22078 Eigenvalues --- 0.22714 0.23010 0.23082 0.23707 0.23817 Eigenvalues --- 0.23939 0.24331 0.24792 0.24918 0.25002 Eigenvalues --- 0.25188 0.25736 0.25872 0.26016 0.27122 Eigenvalues --- 0.28582 0.29743 0.33046 0.34128 0.34744 Eigenvalues --- 0.34923 0.35392 0.35536 0.35780 0.35859 Eigenvalues --- 0.35879 0.35930 0.35954 0.36127 0.36326 Eigenvalues --- 0.36448 0.36500 0.36829 0.38246 0.40950 Eigenvalues --- 0.41248 0.41347 0.42062 0.42451 0.42970 Eigenvalues --- 0.44028 0.45305 0.45735 0.46232 0.46306 Eigenvalues --- 0.46912 0.47156 0.47501 0.47723 0.50207 Eigenvalues --- 0.50398 0.52172 0.52268 0.52606 0.53493 Eigenvalues --- 0.53969 0.54872 0.56032 0.57508 0.57961 Eigenvalues --- 0.60856 0.67155 1.28873 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-1.22996211D-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: 0.47085 0.52915 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002591 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 3.33857 -0.00000 -0.00000 -0.00000 -0.00000 3.33857 R2 3.16845 -0.00000 0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 0.00000 -0.00000 0.00000 0.00000 2.54961 R4 2.60348 0.00000 -0.00000 -0.00000 -0.00000 2.60348 R5 1.82366 0.00000 -0.00000 0.00000 0.00000 1.82366 R6 2.66043 0.00000 -0.00000 0.00000 -0.00000 2.66043 R7 2.56481 -0.00000 -0.00000 -0.00000 -0.00000 2.56481 R8 2.49036 0.00000 -0.00000 0.00000 0.00000 2.49036 R9 2.55377 -0.00000 -0.00000 -0.00000 -0.00000 2.55377 R10 2.48893 0.00000 -0.00000 0.00000 0.00000 2.48893 R11 2.53972 -0.00000 0.00000 -0.00000 -0.00000 2.53972 R12 2.71945 0.00000 -0.00000 0.00000 0.00000 2.71945 R13 2.53348 -0.00000 -0.00000 -0.00000 -0.00000 2.53348 R14 2.51833 -0.00000 0.00000 0.00000 0.00000 2.51833 R15 2.19015 -0.00000 0.00000 -0.00000 -0.00000 2.19015 R16 2.03587 -0.00000 -0.00000 0.00000 -0.00000 2.03587 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92227 -0.00000 -0.00000 -0.00000 -0.00000 2.92227 R19 2.04700 0.00000 -0.00000 0.00000 -0.00000 2.04700 R20 2.05588 0.00000 -0.00000 0.00000 0.00000 2.05588 R21 2.93882 -0.00000 0.00000 -0.00000 -0.00000 2.93882 R22 2.78266 -0.00000 0.00000 -0.00000 -0.00000 2.78266 R23 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R24 2.62786 0.00000 0.00000 0.00000 0.00000 2.62786 R25 2.61310 0.00000 -0.00000 0.00000 -0.00000 2.61310 R26 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R27 2.63003 0.00000 0.00000 -0.00000 0.00000 2.63003 R28 2.61775 0.00000 0.00000 0.00000 0.00000 2.61775 R29 2.05252 0.00000 -0.00000 0.00000 0.00000 2.05252 R30 2.58171 0.00000 0.00000 -0.00000 0.00000 2.58171 R31 2.60113 0.00000 0.00000 0.00000 0.00000 2.60113 R32 2.04223 -0.00000 -0.00000 0.00000 0.00000 2.04223 R33 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R34 2.03616 -0.00000 -0.00000 0.00000 -0.00000 2.03616 R35 2.77325 0.00000 0.00000 -0.00000 0.00000 2.77325 R36 2.64014 0.00000 0.00000 -0.00000 0.00000 2.64014 R37 2.64207 -0.00000 0.00000 -0.00000 0.00000 2.64207 R38 2.61230 0.00000 -0.00000 0.00000 -0.00000 2.61230 R39 2.04110 -0.00000 -0.00000 0.00000 -0.00000 2.04110 R40 2.64058 -0.00000 -0.00000 -0.00000 -0.00000 2.64058 R41 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R42 2.64229 0.00000 -0.00000 0.00000 -0.00000 2.64229 R43 2.69855 0.00000 -0.00000 0.00000 0.00000 2.69855 R44 2.61004 0.00000 -0.00000 0.00000 0.00000 2.61004 R45 2.04086 0.00000 0.00000 0.00000 0.00000 2.04086 R46 2.04025 -0.00000 -0.00000 0.00000 -0.00000 2.04025 A1 1.55281 -0.00000 0.00000 0.00000 0.00000 1.55281 A2 1.90712 0.00000 0.00000 -0.00000 0.00000 1.90712 A3 1.78887 -0.00000 -0.00000 0.00000 -0.00000 1.78887 A4 1.78510 -0.00000 -0.00000 0.00000 -0.00000 1.78510 A5 1.91589 0.00000 -0.00000 0.00000 0.00000 1.91589 A6 2.10724 -0.00000 -0.00000 0.00000 -0.00000 2.10724 A7 2.25339 0.00000 -0.00000 0.00000 -0.00000 2.25339 A8 1.95723 0.00000 0.00000 0.00000 0.00000 1.95723 A9 2.01034 0.00000 0.00000 -0.00000 0.00000 2.01034 A10 2.15090 -0.00000 -0.00000 -0.00000 -0.00000 2.15090 A11 2.12192 -0.00000 -0.00000 0.00000 -0.00000 2.12192 A12 1.92446 0.00000 0.00000 -0.00000 -0.00000 1.92446 A13 2.21970 -0.00000 -0.00000 0.00000 -0.00000 2.21970 A14 2.13902 0.00000 0.00000 -0.00000 0.00000 2.13902 A15 1.92989 0.00000 -0.00000 -0.00000 -0.00000 1.92989 A16 1.87877 -0.00000 0.00000 -0.00000 -0.00000 1.87877 A17 1.91740 0.00000 -0.00000 0.00000 -0.00000 1.91740 A18 1.92798 0.00000 0.00000 0.00000 0.00000 1.92798 A19 1.88826 0.00000 -0.00000 0.00000 -0.00000 1.88826 A20 1.92181 -0.00000 0.00000 -0.00000 -0.00000 1.92181 A21 1.83125 0.00000 0.00000 -0.00000 0.00000 1.83125 A22 1.95281 -0.00000 -0.00000 0.00000 -0.00000 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0.00000 0.07767 D59 3.13592 0.00000 0.00000 -0.00000 -0.00000 3.13592 D60 -0.05089 -0.00000 -0.00000 -0.00000 -0.00000 -0.05089 D61 0.05206 -0.00000 0.00000 -0.00000 -0.00000 0.05206 D62 -3.13475 -0.00000 -0.00000 -0.00000 -0.00000 -3.13475 D63 -3.10158 0.00000 -0.00000 0.00000 0.00000 -3.10158 D64 0.08206 0.00000 0.00000 0.00000 0.00000 0.08206 D65 0.08591 0.00000 0.00000 0.00000 0.00000 0.08592 D66 -3.01363 0.00000 0.00000 0.00000 0.00000 -3.01363 D67 -0.03782 -0.00000 -0.00000 -0.00000 -0.00000 -0.03782 D68 3.05958 -0.00000 -0.00000 -0.00000 -0.00000 3.05958 D69 3.05048 0.00000 -0.00000 0.00000 -0.00000 3.05048 D70 -0.04363 -0.00000 -0.00000 -0.00000 -0.00000 -0.04363 D71 0.08517 -0.00000 0.00000 -0.00000 0.00000 0.08518 D72 -3.11610 0.00000 0.00000 -0.00000 0.00000 -3.11610 D73 -3.06508 -0.00000 0.00000 -0.00000 0.00000 -3.06508 D74 0.01683 -0.00000 0.00000 -0.00000 0.00000 0.01683 D75 0.00174 0.00000 -0.00000 -0.00000 -0.00000 0.00174 D76 3.13365 -0.00000 0.00000 0.00000 0.00000 3.13365 D77 -3.13332 0.00000 -0.00000 -0.00000 -0.00000 -3.13333 D78 -0.00141 -0.00000 -0.00000 0.00000 -0.00000 -0.00141 D79 -3.08869 -0.00000 -0.00004 -0.00000 -0.00004 -3.08873 D80 0.05396 -0.00000 -0.00004 -0.00000 -0.00004 0.05392 D81 0.06314 -0.00000 -0.00004 -0.00000 -0.00004 0.06310 D82 -3.07740 -0.00000 -0.00004 -0.00000 -0.00004 -3.07744 D83 -3.13849 0.00000 0.00000 -0.00000 0.00000 -3.13849 D84 0.00762 -0.00000 -0.00000 -0.00000 -0.00000 0.00762 D85 0.00205 0.00000 -0.00000 -0.00000 -0.00000 0.00205 D86 -3.13503 -0.00000 -0.00000 -0.00000 -0.00000 -3.13503 D87 3.13865 0.00000 -0.00000 0.00000 -0.00000 3.13865 D88 -0.00152 -0.00000 -0.00000 0.00000 -0.00000 -0.00152 D89 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D90 3.14110 -0.00000 0.00000 0.00000 0.00000 3.14110 D91 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D92 -3.14097 -0.00000 -0.00000 0.00000 -0.00000 -3.14097 D93 3.13654 0.00000 0.00000 0.00000 0.00000 3.13655 D94 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00380 D95 -0.00096 0.00000 0.00000 -0.00000 0.00000 -0.00096 D96 3.14090 0.00000 -0.00000 -0.00000 -0.00000 3.14090 D97 3.13939 0.00000 0.00000 0.00000 0.00000 3.13939 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00193 D99 0.00110 0.00000 0.00000 -0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 -0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 -0.00000 0.00000 -3.14077 D102 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00012 D103 0.00035 -0.00000 -0.00000 0.00000 -0.00000 0.00035 D104 3.14051 0.00000 -0.00000 0.00000 -0.00000 3.14051 D105 -3.14053 -0.00000 -0.00000 0.00000 -0.00000 -3.14053 D106 -0.00037 0.00000 -0.00000 -0.00000 -0.00000 -0.00037 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=-1.132609D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232988 5.345030 7.761932 2 9 0 -0.190507 7.364957 1.404118 3 9 0 2.984920 10.101591 4.850508 4 8 0 2.750453 5.900376 5.089308 5 1 0 1.807514 5.708604 5.015877 6 7 0 4.881589 6.221706 1.538580 7 7 0 4.823725 8.230828 2.567277 8 7 0 4.701906 7.230225 3.467404 9 7 0 1.897488 7.717778 8.766771 10 7 0 -0.126121 9.166919 15.928871 11 6 0 4.932426 7.573719 1.431011 12 6 0 4.726899 6.044479 2.835256 13 6 0 4.432866 7.515266 4.852069 14 6 0 2.936210 7.293472 5.171724 15 6 0 2.054724 8.057731 4.143423 16 6 0 1.276309 7.346433 3.231456 17 6 0 0.556280 8.057445 2.289046 18 6 0 0.540327 9.448888 2.264294 19 6 0 1.343761 10.158564 3.141664 20 6 0 2.091771 9.443500 4.033641 21 6 0 2.580966 7.822247 6.499323 22 6 0 2.227450 7.106036 7.620355 23 6 0 1.797230 5.503446 9.373219 24 6 0 1.660100 6.849269 9.749259 25 6 0 1.279789 7.324117 11.084756 26 6 0 1.086457 6.437881 12.147346 27 6 0 0.724787 6.907748 13.396091 28 6 0 0.552448 8.280026 13.595321 29 6 0 0.745418 9.175293 12.538751 30 6 0 1.106519 8.695444 11.294968 31 6 0 0.178045 8.769363 14.883568 32 1 0 5.059811 8.087032 0.492431 33 1 0 4.632986 5.108150 3.356888 34 1 0 1.257847 6.267788 3.199757 35 1 0 -0.142547 9.934025 1.572889 36 1 0 2.587619 8.896363 6.618275 37 1 0 1.651087 4.629205 9.985857 38 1 0 1.220069 5.374657 12.011964 39 1 0 0.576744 6.220012 14.215273 40 1 0 0.611341 10.235034 12.697893 41 1 0 1.257341 9.376959 10.471289 42 1 0 4.710497 8.546193 5.035052 43 1 0 5.017466 6.852207 5.486244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097551 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802505 4.447515 4.551040 0.965040 0.000000 6 N 6.820099 5.201082 5.442400 4.153633 4.669561 7 N 6.482607 5.219692 3.477657 4.011247 4.631931 8 N 5.300235 5.311403 3.620187 2.864829 3.618095 9 N 2.598499 7.661127 4.711920 4.189777 4.256064 10 N 9.320468 14.636245 11.544796 11.680800 11.610010 11 C 7.234264 5.127255 4.677165 4.576486 5.108326 12 C 5.566054 5.288922 4.853440 3.001309 3.659335 13 C 4.244608 5.769448 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407840 1.951935 15 C 4.525940 3.608988 2.354272 2.456200 2.518072 16 C 5.044409 2.343300 3.623751 2.777732 2.479681 17 C 6.334116 1.349196 4.078959 4.160386 3.810282 18 C 7.066171 2.369977 3.618088 5.045523 4.813179 19 C 6.731100 3.630053 2.369978 4.889199 4.850761 20 C 5.542342 4.055062 1.377705 3.755267 3.872343 21 C 2.802119 5.818187 2.842038 2.389656 2.695613 22 C 1.766696 6.674965 4.149599 2.851902 2.985376 23 C 1.676672 8.421573 6.558084 4.406595 4.362182 24 C 2.557422 8.563413 6.027479 4.878976 4.871114 25 C 3.983282 9.791741 7.034749 6.335241 6.302354 26 C 4.662694 10.858502 8.382767 7.271430 7.204833 27 C 6.038254 12.035540 9.398714 8.609341 8.534532 28 C 6.742911 12.248051 9.257796 9.101989 9.044018 29 C 6.300935 11.319599 8.061172 8.380897 8.351025 30 C 4.997655 10.063866 6.858331 7.001795 6.988533 31 C 8.164959 13.557425 10.503128 10.525013 10.459194 32 H 8.267717 5.377583 5.230339 5.589802 6.057716 33 H 5.022003 5.672087 5.466395 2.678215 3.331079 34 H 4.755609 2.554570 4.517278 2.435830 1.978158 35 H 8.062648 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103329 2.176103 3.367520 3.652130 37 H 2.407666 9.193588 7.622200 5.176936 5.088249 38 H 4.369171 10.884733 8.760425 7.109262 7.028644 39 H 6.719699 12.885079 10.419443 9.386715 9.295441 40 H 7.134815 11.680310 8.199582 9.014190 8.996264 41 H 4.954690 9.399894 5.924762 6.578885 6.597048 42 H 4.880714 6.212797 2.330436 3.293185 4.059507 43 H 3.899187 6.636991 3.885086 2.490561 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961773 6.874577 6.015460 0.000000 10 N 15.518759 14.279686 13.503658 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781472 14.308885 13 C 3.585227 2.425917 1.439071 4.668410 12.091645 14 C 4.258276 3.350297 2.454870 3.766078 11.340365 15 C 4.259972 3.190857 2.854705 4.638495 12.036742 16 C 4.138706 3.715838 3.435679 5.582425 12.903694 17 C 4.758302 4.280018 4.388512 6.623831 13.701876 18 C 5.457831 4.463515 4.867101 6.864461 13.683724 19 C 5.530367 4.019482 4.467484 6.156775 12.909553 20 C 4.938458 3.329320 3.468720 5.041665 12.103389 21 C 5.697680 4.545095 3.747187 2.370522 9.902163 22 C 6.694362 5.791321 4.835842 1.340661 8.877948 23 C 8.450487 7.932158 6.804232 2.298064 7.752218 24 C 8.842345 7.968569 6.989951 1.332645 6.837375 25 C 10.262443 9.269793 8.351273 2.430962 5.370098 26 C 11.269236 10.438370 9.436137 3.704618 4.818498 27 C 12.583728 11.653971 10.700481 4.843757 3.498982 28 C 12.974711 11.826410 10.995216 5.043823 2.586985 29 C 12.117563 10.814569 10.085952 4.204693 3.500366 30 C 10.749773 9.497688 8.737530 2.823693 4.818168 31 C 14.377155 13.174346 12.375907 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865739 16.320040 33 H 2.146638 3.226606 2.126069 6.599996 14.041989 34 H 3.986620 4.119349 3.586009 5.788200 13.128239 35 H 6.246954 5.343552 5.862461 7.799066 14.376471 36 H 6.182183 4.674793 4.144178 2.545855 9.701793 37 H 9.183065 8.835873 7.652649 3.329590 7.685618 38 H 11.127263 10.504578 9.411473 4.059604 5.615660 39 H 13.387690 12.560097 11.556565 5.802917 3.480617 40 H 12.604446 11.153044 10.533922 4.841949 3.481945 41 H 10.143179 8.746778 8.094931 2.463341 5.634118 42 H 4.202122 2.490420 2.046795 4.746052 11.935386 43 H 4.000006 3.233961 2.078026 4.609266 11.868565 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249276 3.197754 1.546399 0.000000 15 C 3.984046 3.592354 2.540080 1.555157 0.000000 16 C 4.081722 3.709263 3.552287 2.553961 1.394116 17 C 4.485629 4.663093 4.678778 3.815436 2.384124 18 C 4.847799 5.426175 5.058392 4.340417 2.785649 19 C 4.741970 5.335279 4.410792 3.855618 2.433616 20 C 4.282416 4.464680 3.141439 2.575060 1.390604 21 C 5.592756 4.603355 2.497442 1.472522 2.425417 22 C 6.770790 5.501938 3.562968 2.556026 3.608963 23 C 8.786020 7.184751 5.606675 4.706807 5.825928 24 C 8.968065 7.606338 5.666944 4.772798 5.748173 25 C 10.324672 9.031849 6.987476 6.140734 7.022878 26 C 11.442091 10.006129 8.098166 7.267251 8.223396 27 C 12.700822 11.326667 9.333769 8.525221 9.418230 28 C 12.948108 11.755965 9.596195 8.809801 9.573119 29 C 11.978229 10.945867 8.685508 7.912895 8.569991 30 C 10.639242 9.576090 7.346316 6.542738 7.242262 31 C 14.317995 13.163544 10.968466 10.203218 10.926072 32 H 1.077335 3.125969 4.441443 5.199538 4.728758 33 H 3.142880 1.075933 2.840743 3.308823 3.995761 34 H 4.282108 3.495289 3.790393 2.785244 2.174722 35 H 5.598798 6.358745 6.126812 5.422442 3.867315 36 H 5.844246 5.198172 2.903765 2.187073 2.666865 37 H 9.624071 7.911683 6.513327 5.650287 6.786144 38 H 11.426899 9.846750 8.134394 7.308616 8.355205 39 H 13.573571 12.114429 10.208671 9.407719 10.344264 40 H 12.357062 11.479119 9.141015 8.408390 8.944436 41 H 9.923938 9.025091 6.717552 5.936743 6.512915 42 H 3.739528 3.331358 1.083224 2.176254 2.843717 43 H 4.119797 2.786502 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550702 4.677724 4.974499 4.273515 2.991215 22 C 4.497210 5.667526 6.084631 5.491585 4.283301 23 C 6.433445 7.632062 8.226976 7.791536 6.642430 24 C 6.547993 7.637596 8.002287 7.396743 6.291634 25 C 7.853332 8.855831 9.102857 8.433913 7.407383 26 C 8.964073 10.004507 10.345972 9.747410 8.710719 27 C 10.189034 11.167660 11.419646 10.775166 9.795619 28 C 10.430976 11.308466 11.391161 10.650541 9.754430 29 C 9.500121 10.312216 10.280145 9.467316 8.615190 30 C 8.177339 9.045244 9.079720 8.286940 7.365947 31 C 11.789937 12.620296 12.642748 11.881123 11.038013 32 H 4.729232 4.848761 5.041814 5.011857 4.815541 33 H 4.036450 5.143750 6.065116 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948716 4.855135 4.842916 3.902199 2.688039 37 H 7.290111 8.496607 9.169823 8.804046 7.668149 38 H 8.999354 10.108070 10.586711 10.078853 8.998276 39 H 11.063564 12.066958 12.379534 11.778171 10.786650 40 H 9.919658 10.634331 10.463414 9.584560 8.825387 41 H 7.519213 8.317554 8.238570 7.371687 6.491842 42 H 4.060299 5.003693 5.087463 4.185639 2.943758 43 H 4.395974 5.619329 6.096596 5.470390 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792430 3.598290 2.551851 1.467538 0.000000 26 C 6.004181 4.716136 3.012332 2.499826 1.397100 27 C 7.200494 5.971301 4.393825 3.765318 2.413226 28 C 7.394432 6.315386 5.204327 4.250429 2.783114 29 C 6.455591 5.537947 4.960782 3.745437 2.413816 30 C 5.092610 4.157581 3.789334 2.470634 1.398124 31 C 8.773062 7.727935 6.606960 5.678414 4.211122 32 H 6.503655 7.732524 9.807536 9.938760 11.272442 33 H 4.631631 5.287278 6.662884 7.261677 8.710590 34 H 3.879964 4.602660 6.243940 6.587556 7.955471 35 H 6.012228 7.084226 9.178121 8.922907 9.965454 36 H 1.080704 2.083065 4.441432 3.854082 4.912416 37 H 4.818310 3.473108 1.077488 2.232654 2.933937 38 H 6.183198 4.826874 2.704195 2.736410 2.159553 39 H 8.131417 6.855859 5.044654 4.638417 3.393148 40 H 6.937091 6.179306 5.903195 4.610612 3.394477 41 H 4.466053 3.771741 4.062184 2.659465 2.142663 42 H 2.683857 3.863078 6.046911 5.865852 7.061313 43 H 2.811376 3.521796 5.224716 5.426344 6.748056 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423538 13.663366 13.857824 12.841812 11.519266 33 H 9.571740 10.922371 11.468962 10.768540 9.397753 34 H 8.950847 10.230295 10.611995 9.794538 8.452742 35 H 11.205026 12.235143 12.155558 11.027886 9.879932 36 H 6.234441 7.305034 7.293899 6.206734 4.909734 37 H 2.874395 4.204698 5.250117 5.291920 4.306347 38 H 1.080104 2.124024 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256111 9.406240 9.520421 8.510177 7.224782 43 H 7.745630 8.999770 9.366545 8.566503 7.241153 31 32 33 34 35 31 C 0.000000 32 H 15.211905 0.000000 33 H 12.888574 4.154640 0.000000 34 H 11.997304 5.009410 3.572256 0.000000 35 H 13.365380 5.625238 7.019789 4.248423 0.000000 36 H 8.610299 6.655277 5.400994 4.512645 5.829791 37 H 6.580147 10.663072 7.284528 6.992192 10.106249 38 H 4.566832 12.441874 9.307490 8.857432 11.472525 39 H 2.665477 14.556787 11.644478 11.036656 13.196255 40 H 2.667042 13.167236 11.389159 10.313660 11.154580 41 H 4.582822 10.756407 8.957255 7.908358 9.025050 42 H 10.843716 4.579111 3.826537 4.525509 6.120840 43 H 10.742680 5.144391 2.779158 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585171 2.201495 0.000000 39 H 8.301859 4.644657 2.446030 0.000000 40 H 6.531422 6.313598 4.946141 4.292323 0.000000 41 H 4.104428 4.788720 4.288762 4.944385 2.472119 42 H 2.671296 7.015216 8.421343 10.333222 8.852931 43 H 3.371087 6.043241 7.693399 9.814053 9.103040 41 42 43 41 H 0.000000 42 H 6.493622 0.000000 43 H 6.735249 1.779717 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): 0.3356620 0.0584122 0.0556087 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 2821.9891785064 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 = 2821.9539883831 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1975. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2671 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3302. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2065 668. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.54D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001202 -0.000000261 -0.000000591 2 9 -0.000001742 0.000002890 0.000000625 3 9 0.000001005 -0.000000040 0.000000364 4 8 -0.000001623 0.000000067 -0.000000591 5 1 -0.000001759 0.000000705 -0.000000363 6 7 -0.000002440 -0.000000432 -0.000001122 7 7 -0.000000843 -0.000000632 -0.000000618 8 7 -0.000001228 -0.000000792 -0.000000823 9 7 0.000000623 -0.000000287 0.000000114 10 7 0.000003632 -0.000000755 0.000001069 11 6 -0.000001598 -0.000000423 -0.000000804 12 6 -0.000002182 -0.000000652 -0.000001131 13 6 -0.000000642 -0.000000953 -0.000000669 14 6 -0.000000696 -0.000000084 -0.000000291 15 6 -0.000000505 0.000000799 0.000000135 16 6 -0.000001226 0.000001487 0.000000194 17 6 -0.000001036 0.000002174 0.000000585 18 6 -0.000000140 0.000002213 0.000000933 19 6 0.000000592 0.000001434 0.000000901 20 6 0.000000379 0.000000786 0.000000494 21 6 0.000000034 -0.000000162 -0.000000060 22 6 -0.000000104 -0.000000213 -0.000000152 23 6 -0.000000640 -0.000000371 -0.000000400 24 6 0.000000344 -0.000000382 -0.000000028 25 6 0.000001039 -0.000000470 0.000000188 26 6 0.000000777 -0.000000602 0.000000030 27 6 0.000001442 -0.000000662 0.000000251 28 6 0.000002382 -0.000000608 0.000000644 29 6 0.000002649 -0.000000495 0.000000822 30 6 0.000001978 -0.000000403 0.000000591 31 6 0.000003086 -0.000000714 0.000000824 32 1 -0.000001537 -0.000000279 -0.000000717 33 1 -0.000002634 -0.000000711 -0.000001333 34 1 -0.000001930 0.000001504 -0.000000067 35 1 -0.000000035 0.000002820 0.000001244 36 1 0.000000761 -0.000000204 0.000000201 37 1 -0.000001023 -0.000000437 -0.000000586 38 1 0.000000051 -0.000000658 -0.000000276 39 1 0.000001237 -0.000000789 0.000000118 40 1 0.000003386 -0.000000440 0.000001103 41 1 0.000002185 -0.000000297 0.000000702 42 1 0.000000076 -0.000001181 -0.000000501 43 1 -0.000000891 -0.000001491 -0.000001012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003632 RMS 0.000001160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000038 RMS 0.000000008 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 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 95 DE= 2.41D-11 DEPred=-1.13D-11 R=-2.13D+00 Trust test=-2.13D+00 RLast= 8.33D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00088 0.00353 0.00512 0.00611 0.00970 Eigenvalues --- 0.01172 0.01347 0.01510 0.01620 0.01839 Eigenvalues --- 0.01871 0.01881 0.01967 0.02083 0.02118 Eigenvalues --- 0.02120 0.02139 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02232 0.02253 0.02257 0.02278 Eigenvalues --- 0.02322 0.02380 0.02479 0.02499 0.02511 Eigenvalues --- 0.02724 0.02895 0.03801 0.04691 0.05416 Eigenvalues --- 0.05555 0.06431 0.06506 0.07171 0.07376 Eigenvalues --- 0.07958 0.08360 0.09120 0.11942 0.12699 Eigenvalues --- 0.14181 0.15745 0.15877 0.15940 0.15978 Eigenvalues --- 0.16004 0.16008 0.16016 0.16068 0.16095 Eigenvalues --- 0.16152 0.16732 0.19940 0.21424 0.22073 Eigenvalues --- 0.22711 0.23010 0.23071 0.23710 0.23819 Eigenvalues --- 0.23921 0.24313 0.24791 0.24915 0.25000 Eigenvalues --- 0.25182 0.25733 0.25870 0.26009 0.27127 Eigenvalues --- 0.28580 0.29743 0.33040 0.34070 0.34732 Eigenvalues --- 0.34924 0.35396 0.35533 0.35780 0.35860 Eigenvalues --- 0.35880 0.35929 0.35954 0.36121 0.36326 Eigenvalues --- 0.36445 0.36498 0.36829 0.38247 0.40941 Eigenvalues --- 0.41256 0.41315 0.41964 0.42374 0.42969 Eigenvalues --- 0.44021 0.45294 0.45705 0.46227 0.46305 Eigenvalues --- 0.46912 0.47157 0.47502 0.47717 0.50216 Eigenvalues --- 0.50392 0.52077 0.52233 0.52596 0.53485 Eigenvalues --- 0.54000 0.54846 0.56015 0.57510 0.57963 Eigenvalues --- 0.60864 0.67117 1.28872 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-1.34126008D-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= 8.76051836D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001894 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 3.33857 0.00000 0.00000 0.00000 0.00000 3.33857 R2 3.16845 0.00000 0.00000 0.00000 0.00000 3.16845 R3 2.54961 0.00000 0.00000 0.00000 0.00000 2.54961 R4 2.60348 -0.00000 0.00000 -0.00000 -0.00000 2.60348 R5 1.82366 -0.00000 0.00000 -0.00000 -0.00000 1.82366 R6 2.66043 0.00000 0.00000 0.00000 0.00000 2.66043 R7 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R8 2.49036 -0.00000 0.00000 -0.00000 -0.00000 2.49036 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48893 -0.00000 0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 0.00000 0.00000 0.00000 0.00000 2.53972 R12 2.71945 0.00000 0.00000 -0.00000 -0.00000 2.71945 R13 2.53348 0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.51833 0.00000 0.00000 -0.00000 -0.00000 2.51833 R15 2.19015 0.00000 0.00000 0.00000 0.00000 2.19015 R16 2.03587 0.00000 0.00000 0.00000 0.00000 2.03587 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92227 -0.00000 0.00000 0.00000 0.00000 2.92227 R19 2.04700 -0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05588 -0.00000 0.00000 0.00000 0.00000 2.05588 R21 2.93882 0.00000 0.00000 0.00000 0.00000 2.93882 R22 2.78266 0.00000 0.00000 0.00000 0.00000 2.78266 R23 2.63450 0.00000 0.00000 -0.00000 -0.00000 2.63450 R24 2.62786 -0.00000 0.00000 -0.00000 -0.00000 2.62786 R25 2.61310 -0.00000 0.00000 0.00000 0.00000 2.61310 R26 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R27 2.63003 0.00000 0.00000 -0.00000 -0.00000 2.63003 R28 2.61775 0.00000 0.00000 0.00000 0.00000 2.61775 R29 2.05252 0.00000 0.00000 0.00000 0.00000 2.05252 R30 2.58171 -0.00000 0.00000 -0.00000 -0.00000 2.58171 R31 2.60113 -0.00000 0.00000 -0.00000 -0.00000 2.60113 R32 2.04223 -0.00000 0.00000 -0.00000 -0.00000 2.04223 R33 2.65333 0.00000 0.00000 -0.00000 -0.00000 2.65333 R34 2.03616 0.00000 0.00000 0.00000 0.00000 2.03616 R35 2.77325 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2.25339 A8 1.95723 0.00000 0.00000 -0.00000 -0.00000 1.95723 A9 2.01034 0.00000 0.00000 -0.00000 -0.00000 2.01034 A10 2.15090 -0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 -0.00000 0.00000 0.00000 0.00000 2.12192 A12 1.92446 0.00000 0.00000 -0.00000 -0.00000 1.92446 A13 2.21970 0.00000 0.00000 0.00000 0.00000 2.21970 A14 2.13902 -0.00000 0.00000 -0.00000 -0.00000 2.13902 A15 1.92989 -0.00000 0.00000 0.00000 0.00000 1.92989 A16 1.87877 0.00000 0.00000 -0.00000 -0.00000 1.87877 A17 1.91740 -0.00000 0.00000 0.00000 0.00000 1.91740 A18 1.92798 0.00000 0.00000 -0.00000 -0.00000 1.92798 A19 1.88826 -0.00000 0.00000 0.00000 0.00000 1.88826 A20 1.92181 0.00000 0.00000 0.00000 0.00000 1.92181 A21 1.83125 -0.00000 0.00000 -0.00000 -0.00000 1.83125 A22 1.95281 0.00000 0.00000 0.00000 0.00000 1.95281 A23 1.95658 -0.00000 0.00000 -0.00000 -0.00000 1.95658 A24 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A25 1.94803 0.00000 0.00000 -0.00000 -0.00000 1.94803 A26 1.85764 0.00000 0.00000 0.00000 0.00000 1.85764 A27 2.09242 0.00000 0.00000 -0.00000 -0.00000 2.09242 A28 2.12566 -0.00000 0.00000 -0.00000 -0.00000 2.12566 A29 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 A30 2.06487 -0.00000 0.00000 0.00000 0.00000 2.06487 A31 2.13967 0.00000 0.00000 -0.00000 -0.00000 2.13967 A32 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A33 2.06157 0.00000 0.00000 0.00000 0.00000 2.06157 A34 2.08879 0.00000 0.00000 0.00000 0.00000 2.08879 A35 2.13195 -0.00000 0.00000 -0.00000 -0.00000 2.13195 A36 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A37 2.05453 0.00000 0.00000 0.00000 0.00000 2.05453 A38 2.14004 0.00000 0.00000 0.00000 0.00000 2.14004 A39 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 A40 2.03362 -0.00000 0.00000 0.00000 0.00000 2.03362 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.16342 -0.00000 0.00000 -0.00000 -0.00000 2.16342 A43 2.22609 -0.00000 0.00000 -0.00000 -0.00000 2.22609 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01429 0.00000 0.00000 0.00000 0.00000 2.01429 A46 1.96825 -0.00000 0.00000 0.00000 0.00000 1.96825 A47 2.19335 -0.00000 0.00000 -0.00000 -0.00000 2.19335 A48 2.12024 0.00000 0.00000 -0.00000 -0.00000 2.12024 A49 1.95338 -0.00000 0.00000 -0.00000 -0.00000 1.95338 A50 2.10018 -0.00000 0.00000 0.00000 0.00000 2.10018 A51 2.22961 0.00000 0.00000 -0.00000 -0.00000 2.22961 A52 1.99306 -0.00000 0.00000 0.00000 0.00000 1.99306 A53 2.10157 0.00000 0.00000 0.00000 0.00000 2.10157 A54 2.18851 -0.00000 0.00000 -0.00000 -0.00000 2.18851 A55 2.12087 0.00000 0.00000 -0.00000 -0.00000 2.12087 A56 2.07865 0.00000 0.00000 0.00000 0.00000 2.07865 A57 2.08366 -0.00000 0.00000 0.00000 0.00000 2.08366 A58 2.10324 -0.00000 0.00000 -0.00000 -0.00000 2.10324 A59 2.10828 0.00000 0.00000 -0.00000 -0.00000 2.10828 A60 2.07165 0.00000 0.00000 0.00000 0.00000 2.07166 A61 2.08848 0.00000 0.00000 -0.00000 -0.00000 2.08848 A62 2.09983 -0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09488 0.00000 0.00000 -0.00000 -0.00000 2.09488 A64 2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A65 2.09150 -0.00000 0.00000 -0.00000 -0.00000 2.09150 A66 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A67 2.08761 0.00000 0.00000 -0.00000 -0.00000 2.08761 A68 2.09416 0.00000 0.00000 0.00000 0.00000 2.09416 A69 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A70 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A71 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A73 3.14200 -0.00000 0.00000 0.00000 0.00000 3.14200 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00594 -0.00000 0.00000 -0.00000 -0.00000 -0.00594 D2 3.08046 -0.00000 0.00000 -0.00000 -0.00000 3.08046 D3 0.00231 0.00000 0.00000 -0.00000 -0.00000 0.00231 D4 3.13792 0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.84931 0.00000 0.00000 -0.00000 -0.00000 -2.84931 D6 -0.76889 -0.00000 0.00000 -0.00000 -0.00000 -0.76889 D7 1.31659 0.00000 0.00000 0.00000 0.00000 1.31659 D8 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D9 3.13666 -0.00000 0.00000 -0.00000 -0.00000 3.13666 D10 -0.01124 -0.00000 0.00000 -0.00000 -0.00000 -0.01124 D11 3.13337 -0.00000 0.00000 -0.00000 -0.00000 3.13337 D12 -0.01275 -0.00000 0.00000 0.00000 0.00000 -0.01275 D13 -3.04142 -0.00000 0.00000 -0.00000 -0.00000 -3.04142 D14 0.00595 0.00000 0.00000 -0.00000 -0.00000 0.00595 D15 -3.12773 0.00000 0.00000 0.00000 0.00000 -3.12773 D16 0.01589 0.00000 0.00000 -0.00000 -0.00000 0.01589 D17 -3.12856 0.00000 0.00000 0.00000 0.00000 -3.12856 D18 3.03232 0.00000 0.00000 0.00000 0.00000 3.03233 D19 -0.11212 0.00000 0.00000 0.00000 0.00000 -0.11212 D20 1.76021 0.00000 0.00000 0.00000 0.00000 1.76021 D21 -0.34729 0.00000 0.00000 0.00000 0.00000 -0.34728 D22 -2.43999 -0.00000 0.00000 0.00000 0.00000 -2.43999 D23 -1.24429 0.00000 0.00000 0.00000 0.00000 -1.24429 D24 2.93140 0.00000 0.00000 0.00000 0.00000 2.93140 D25 0.83869 -0.00000 0.00000 0.00000 0.00000 0.83870 D26 0.00804 0.00000 0.00000 0.00000 0.00000 0.00804 D27 -3.08098 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0.10710 0.00000 0.00000 0.00000 0.00000 0.10711 D46 -3.02570 0.00000 0.00000 0.00000 0.00000 -3.02570 D47 -1.94156 0.00000 0.00000 0.00000 0.00000 -1.94156 D48 1.20882 0.00000 0.00000 0.00000 0.00000 1.20882 D49 2.24751 0.00000 0.00000 0.00000 0.00000 2.24751 D50 -0.88530 0.00000 0.00000 0.00000 0.00000 -0.88530 D51 -3.08673 0.00000 0.00000 0.00000 0.00000 -3.08673 D52 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D53 -0.02846 0.00000 0.00000 0.00000 0.00000 -0.02846 D54 3.05321 -0.00000 0.00000 -0.00000 -0.00000 3.05321 D55 0.03888 -0.00000 0.00000 -0.00000 -0.00000 0.03888 D56 3.13427 -0.00000 0.00000 -0.00000 -0.00000 3.13427 D57 -3.01772 0.00000 0.00000 -0.00000 -0.00000 -3.01772 D58 0.07767 -0.00000 0.00000 -0.00000 -0.00000 0.07767 D59 3.13592 -0.00000 0.00000 0.00000 0.00000 3.13592 D60 -0.05089 0.00000 0.00000 0.00000 0.00000 -0.05089 D61 0.05206 0.00000 0.00000 0.00000 0.00000 0.05206 D62 -3.13475 0.00000 0.00000 0.00000 0.00000 -3.13475 D63 -3.10158 -0.00000 0.00000 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D82 -3.07744 0.00000 0.00000 0.00003 0.00003 -3.07741 D83 -3.13849 -0.00000 0.00000 -0.00000 -0.00000 -3.13849 D84 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D85 0.00205 -0.00000 0.00000 0.00000 0.00000 0.00205 D86 -3.13503 0.00000 0.00000 0.00000 0.00000 -3.13503 D87 3.13865 -0.00000 0.00000 0.00000 0.00000 3.13865 D88 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D89 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D90 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D91 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D94 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D97 3.13939 -0.00000 0.00000 -0.00000 -0.00000 3.13939 D98 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D106 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 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=-1.764488D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232976 5.345030 7.761930 2 9 0 -0.190501 7.364970 1.404109 3 9 0 2.984926 10.101590 4.850510 4 8 0 2.750443 5.900376 5.089307 5 1 0 1.807503 5.708608 5.015873 6 7 0 4.881588 6.221699 1.538584 7 7 0 4.823730 8.230820 2.567280 8 7 0 4.701905 7.230219 3.467407 9 7 0 1.897485 7.717779 8.766771 10 7 0 -0.126112 9.166917 15.928875 11 6 0 4.932432 7.573711 1.431015 12 6 0 4.726894 6.044472 2.835259 13 6 0 4.432863 7.515260 4.852071 14 6 0 2.936206 7.293471 5.171723 15 6 0 2.054724 8.057735 4.143421 16 6 0 1.276309 7.346440 3.231452 17 6 0 0.556286 8.057456 2.289040 18 6 0 0.540338 9.448898 2.264289 19 6 0 1.343772 10.158570 3.141661 20 6 0 2.091777 9.443504 4.033640 21 6 0 2.580962 7.822246 6.499323 22 6 0 2.227443 7.106036 7.620354 23 6 0 1.797220 5.503446 9.373218 24 6 0 1.660095 6.849270 9.749258 25 6 0 1.279788 7.324116 11.084756 26 6 0 1.086489 6.437883 12.147355 27 6 0 0.724822 6.907750 13.396100 28 6 0 0.552452 8.280025 13.595323 29 6 0 0.745388 9.175289 12.538745 30 6 0 1.106487 8.695441 11.294961 31 6 0 0.178052 8.769361 14.883572 32 1 0 5.059820 8.087024 0.492435 33 1 0 4.632976 5.108143 3.356890 34 1 0 1.257844 6.267795 3.199752 35 1 0 -0.142532 9.934039 1.572882 36 1 0 2.587617 8.896363 6.618275 37 1 0 1.651073 4.629206 9.985855 38 1 0 1.220129 5.374662 12.011978 39 1 0 0.576806 6.220015 14.215289 40 1 0 0.611286 10.235028 12.697881 41 1 0 1.257282 9.376954 10.471276 42 1 0 4.710497 8.546186 5.035056 43 1 0 5.017460 6.852199 5.486248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097555 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802506 4.447516 4.551040 0.965040 0.000000 6 N 6.820097 5.201080 5.442402 4.153632 4.669561 7 N 6.482606 5.219691 3.477660 4.011248 4.631932 8 N 5.300233 5.311402 3.620188 2.864829 3.618094 9 N 2.598499 7.661132 4.711920 4.189777 4.256066 10 N 9.320467 14.636256 11.544798 11.680800 11.610012 11 C 7.234263 5.127254 4.677167 4.576486 5.108326 12 C 5.566052 5.288920 4.853441 3.001309 3.659334 13 C 4.244606 5.769448 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407841 1.951935 15 C 4.525941 3.608988 2.354272 2.456200 2.518072 16 C 5.044411 2.343300 3.623751 2.777732 2.479682 17 C 6.334119 1.349196 4.078959 4.160386 3.810282 18 C 7.066174 2.369977 3.618088 5.045523 4.813179 19 C 6.731102 3.630053 2.369978 4.889199 4.850761 20 C 5.542343 4.055062 1.377704 3.755267 3.872343 21 C 2.802119 5.818188 2.842038 2.389656 2.695613 22 C 1.766697 6.674969 4.149598 2.851902 2.985377 23 C 1.676672 8.421580 6.558084 4.406595 4.362184 24 C 2.557422 8.563420 6.027479 4.878976 4.871116 25 C 3.983281 9.791749 7.034749 6.335241 6.302356 26 C 4.662694 10.858523 8.382766 7.271430 7.204840 27 C 6.038253 12.035561 9.398713 8.609341 8.534538 28 C 6.742910 12.248061 9.257796 9.101989 9.044020 29 C 6.300935 11.319597 8.061174 8.380897 8.351022 30 C 4.997654 10.063861 6.858334 7.001795 6.988529 31 C 8.164958 13.557436 10.503129 10.525013 10.459196 32 H 8.267716 5.377582 5.230342 5.589802 6.057716 33 H 5.022000 5.672085 5.466395 2.678214 3.331077 34 H 4.755612 2.554570 4.517278 2.435830 1.978159 35 H 8.062652 2.575053 4.533422 6.083172 5.788877 36 H 3.747757 6.103329 2.176102 3.367520 3.652130 37 H 2.407667 9.193594 7.622200 5.176937 5.088251 38 H 4.369170 10.884764 8.760421 7.109262 7.028656 39 H 6.719698 12.885108 10.419441 9.386715 9.295450 40 H 7.134815 11.680299 8.199586 9.014189 8.996258 41 H 4.954690 9.399876 5.924767 6.578884 6.597039 42 H 4.880713 6.212795 2.330436 3.293185 4.059507 43 H 3.899184 6.636991 3.885086 2.490561 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961772 6.874577 6.015459 0.000000 10 N 15.518758 14.279686 13.503656 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781471 14.308882 13 C 3.585227 2.425917 1.439071 4.668408 12.091642 14 C 4.258276 3.350298 2.454870 3.766078 11.340366 15 C 4.259972 3.190858 2.854705 4.638497 12.036746 16 C 4.138705 3.715837 3.435678 5.582429 12.903700 17 C 4.758301 4.280018 4.388511 6.623835 13.701886 18 C 5.457830 4.463515 4.867101 6.864466 13.683734 19 C 5.530367 4.019483 4.467484 6.156779 12.909561 20 C 4.938459 3.329321 3.468720 5.041667 12.103394 21 C 5.697680 4.545096 3.747187 2.370522 9.902164 22 C 6.694361 5.791321 4.835840 1.340661 8.877948 23 C 8.450485 7.932157 6.804229 2.298064 7.752217 24 C 8.842343 7.968568 6.989949 1.332645 6.837374 25 C 10.262441 9.269792 8.351270 2.430962 5.370098 26 C 11.269229 10.438363 9.436128 3.704618 4.818498 27 C 12.583722 11.653965 10.700473 4.843756 3.498982 28 C 12.974709 11.826410 10.995214 5.043823 2.586985 29 C 12.117566 10.814574 10.085956 4.204694 3.500366 30 C 10.749776 9.497694 8.737535 2.823694 4.818168 31 C 14.377153 13.174346 12.375905 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865740 16.320041 33 H 2.146638 3.226606 2.126069 6.599994 14.041985 34 H 3.986618 4.119348 3.586008 5.788203 13.128245 35 H 6.246953 5.343551 5.862460 7.799072 14.376484 36 H 6.182183 4.674795 4.144179 2.545855 9.701794 37 H 9.183064 8.835872 7.652647 3.329589 7.685616 38 H 11.127252 10.504565 9.411458 4.059603 5.615660 39 H 13.387681 12.560088 11.556553 5.802916 3.480617 40 H 12.604452 11.153054 10.533931 4.841950 3.481944 41 H 10.143186 8.746789 8.094942 2.463343 5.634118 42 H 4.202122 2.490420 2.046795 4.746051 11.935384 43 H 4.000006 3.233960 2.078026 4.609262 11.868559 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513405 0.000000 14 C 4.249276 3.197754 1.546400 0.000000 15 C 3.984046 3.592354 2.540080 1.555157 0.000000 16 C 4.081722 3.709262 3.552287 2.553961 1.394116 17 C 4.485629 4.663092 4.678777 3.815436 2.384124 18 C 4.847799 5.426174 5.058392 4.340417 2.785649 19 C 4.741971 5.335279 4.410791 3.855618 2.433616 20 C 4.282418 4.464681 3.141439 2.575060 1.390604 21 C 5.592756 4.603354 2.497442 1.472522 2.425418 22 C 6.770790 5.501937 3.562967 2.556026 3.608965 23 C 8.786019 7.184748 5.606672 4.706807 5.825931 24 C 8.968064 7.606335 5.666941 4.772798 5.748176 25 C 10.324671 9.031846 6.987474 6.140734 7.022881 26 C 11.442085 10.006120 8.098155 7.267249 8.223402 27 C 12.700817 11.326659 9.333760 8.525220 9.418236 28 C 12.948107 11.755962 9.596192 8.809801 9.573123 29 C 11.978233 10.945869 8.685513 7.912897 8.569991 30 C 10.639246 9.576093 7.346322 6.542739 7.242261 31 C 14.317995 13.163541 10.968463 10.203218 10.926076 32 H 1.077335 3.125969 4.441443 5.199539 4.728759 33 H 3.142880 1.075933 2.840743 3.308822 3.995760 34 H 4.282107 3.495287 3.790392 2.785243 2.174722 35 H 5.598797 6.358744 6.126811 5.422442 3.867315 36 H 5.844247 5.198172 2.903766 2.187073 2.666866 37 H 9.624069 7.911680 6.513325 5.650287 6.786146 38 H 11.426888 9.846736 8.134377 7.308613 8.355214 39 H 13.573563 12.114418 10.208657 9.407718 10.344272 40 H 12.357070 11.479125 9.141024 8.408392 8.944434 41 H 9.923947 9.025098 6.717565 5.936745 6.512910 42 H 3.739528 3.331359 1.083224 2.176254 2.843717 43 H 4.119797 2.786503 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550703 4.677726 4.974500 4.273516 2.991215 22 C 4.497212 5.667529 6.084634 5.491588 4.283303 23 C 6.433449 7.632068 8.226981 7.791540 6.642432 24 C 6.547997 7.637602 8.002293 7.396747 6.291636 25 C 7.853337 8.855838 9.102864 8.433919 7.407386 26 C 8.964086 10.004524 10.345989 9.747421 8.710725 27 C 10.189046 11.167677 11.419663 10.775178 9.795625 28 C 10.430982 11.308474 11.391170 10.650548 9.754434 29 C 9.500120 10.312215 10.280144 9.467317 8.615191 30 C 8.177336 9.045240 9.079717 8.286939 7.365947 31 C 11.789944 12.620305 12.642758 11.881131 11.038017 32 H 4.729232 4.848761 5.041814 5.011858 4.815543 33 H 4.036449 5.143748 6.065114 6.030920 5.070605 34 H 1.079269 2.127079 3.392539 3.892157 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948716 4.855136 4.842917 3.902200 2.688040 37 H 7.290115 8.496612 9.169828 8.804050 7.668152 38 H 8.999372 10.108095 10.586735 10.078868 8.998284 39 H 11.063581 12.066981 12.379556 11.778187 10.786658 40 H 9.919651 10.634323 10.463407 9.584557 8.825386 41 H 7.519202 8.317539 8.238557 7.371680 6.491838 42 H 4.060298 5.003692 5.087461 4.185638 2.943757 43 H 4.395974 5.619328 6.096596 5.470389 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792431 3.598290 2.551850 1.467538 0.000000 26 C 6.004180 4.716136 3.012332 2.499826 1.397100 27 C 7.200493 5.971301 4.393824 3.765317 2.413226 28 C 7.394433 6.315386 5.204326 4.250429 2.783114 29 C 6.455593 5.537948 4.960781 3.745437 2.413816 30 C 5.092612 4.157582 3.789333 2.470633 1.398124 31 C 8.773063 7.727935 6.606959 5.678413 4.211122 32 H 6.503656 7.732524 9.807535 9.938759 11.272442 33 H 4.631630 5.287276 6.662880 7.261674 8.710587 34 H 3.879965 4.602662 6.243944 6.587560 7.955476 35 H 6.012230 7.084229 9.178128 8.922914 9.965463 36 H 1.080704 2.083065 4.441432 3.854081 4.912416 37 H 4.818310 3.473108 1.077488 2.232654 2.933936 38 H 6.183195 4.826872 2.704196 2.736410 2.159553 39 H 8.131416 6.855859 5.044654 4.638417 3.393148 40 H 6.937094 6.179307 5.903193 4.610611 3.394477 41 H 4.466056 3.771742 4.062183 2.659465 2.142663 42 H 2.683857 3.863077 6.046908 5.865849 7.061310 43 H 2.811375 3.521794 5.224711 5.426339 6.748051 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423533 13.663363 13.857824 12.841816 11.519270 33 H 9.571731 10.922362 11.468958 10.768541 9.397755 34 H 8.950860 10.230307 10.612000 9.794536 8.452739 35 H 11.205047 12.235163 12.155569 11.027886 9.879929 36 H 6.234439 7.305033 7.293900 6.206737 4.909736 37 H 2.874395 4.204696 5.250114 5.291917 4.306344 38 H 1.080104 2.124025 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256099 9.406229 9.520418 8.510183 7.224790 43 H 7.745613 8.999755 9.366540 8.566508 7.241160 31 32 33 34 35 31 C 0.000000 32 H 15.211905 0.000000 33 H 12.888570 4.154640 0.000000 34 H 11.997309 5.009409 3.572254 0.000000 35 H 13.365392 5.625237 7.019788 4.248423 0.000000 36 H 8.610300 6.655279 5.400993 4.512645 5.829792 37 H 6.580144 10.663071 7.284525 6.992196 10.106255 38 H 4.566832 12.441865 9.307475 8.857451 11.472553 39 H 2.665477 14.556780 11.644466 11.036673 13.196283 40 H 2.667042 13.167243 11.389164 10.313653 11.154571 41 H 4.582822 10.756416 8.957262 7.908346 9.025034 42 H 10.843714 4.579111 3.826538 4.525508 6.120839 43 H 10.742675 5.144391 2.779159 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585168 2.201497 0.000000 39 H 8.301856 4.644656 2.446031 0.000000 40 H 6.531426 6.313595 4.946141 4.292323 0.000000 41 H 4.104434 4.788717 4.288762 4.944385 2.472119 42 H 2.671297 7.015214 8.421323 10.333207 8.852944 43 H 3.371086 6.043238 7.693373 9.814031 9.103052 41 42 43 41 H 0.000000 42 H 6.493640 0.000000 43 H 6.735267 1.779717 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): 0.3356623 0.0584122 0.0556086 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 2821.9890874713 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 = 2821.9538973480 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 630. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2894 1244. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 630. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 2997 2892. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.37D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001204 -0.000000252 -0.000000561 2 9 -0.000001742 0.000002887 0.000000625 3 9 0.000001049 -0.000000007 0.000000406 4 8 -0.000001616 0.000000083 -0.000000589 5 1 -0.000001773 0.000000692 -0.000000361 6 7 -0.000002442 -0.000000416 -0.000001141 7 7 -0.000000844 -0.000000643 -0.000000605 8 7 -0.000001230 -0.000000776 -0.000000835 9 7 0.000000619 -0.000000286 0.000000101 10 7 0.000003635 -0.000000763 0.000001045 11 6 -0.000001599 -0.000000446 -0.000000796 12 6 -0.000002173 -0.000000635 -0.000001125 13 6 -0.000000653 -0.000000957 -0.000000681 14 6 -0.000000692 -0.000000050 -0.000000314 15 6 -0.000000486 0.000000708 0.000000175 16 6 -0.000001211 0.000001488 0.000000208 17 6 -0.000001035 0.000002200 0.000000579 18 6 -0.000000153 0.000002183 0.000000926 19 6 0.000000542 0.000001532 0.000000842 20 6 0.000000361 0.000000720 0.000000489 21 6 0.000000031 -0.000000156 -0.000000071 22 6 -0.000000118 -0.000000239 -0.000000118 23 6 -0.000000623 -0.000000383 -0.000000436 24 6 0.000000354 -0.000000376 -0.000000042 25 6 0.000001034 -0.000000459 0.000000184 26 6 0.000000769 -0.000000607 0.000000028 27 6 0.000001429 -0.000000685 0.000000247 28 6 0.000002383 -0.000000624 0.000000647 29 6 0.000002669 -0.000000479 0.000000802 30 6 0.000001994 -0.000000403 0.000000572 31 6 0.000003073 -0.000000693 0.000000887 32 1 -0.000001539 -0.000000280 -0.000000713 33 1 -0.000002633 -0.000000719 -0.000001331 34 1 -0.000001932 0.000001509 -0.000000069 35 1 -0.000000028 0.000002815 0.000001258 36 1 0.000000759 -0.000000201 0.000000204 37 1 -0.000001020 -0.000000432 -0.000000593 38 1 0.000000036 -0.000000658 -0.000000275 39 1 0.000001227 -0.000000790 0.000000117 40 1 0.000003393 -0.000000428 0.000001109 41 1 0.000002195 -0.000000300 0.000000712 42 1 0.000000079 -0.000001182 -0.000000499 43 1 -0.000000886 -0.000001495 -0.000001008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003635 RMS 0.000001160 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 0.000000012 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 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 96 DE= -4.00D-11 DEPred=-1.76D-12 R= 2.27D+01 Trust test= 2.27D+01 RLast= 6.09D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00087 0.00335 0.00507 0.00613 0.00976 Eigenvalues --- 0.01171 0.01346 0.01515 0.01620 0.01840 Eigenvalues --- 0.01872 0.01883 0.01962 0.02085 0.02118 Eigenvalues --- 0.02120 0.02141 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02257 0.02280 Eigenvalues --- 0.02324 0.02377 0.02479 0.02500 0.02512 Eigenvalues --- 0.02725 0.02896 0.03807 0.04696 0.05420 Eigenvalues --- 0.05556 0.06425 0.06515 0.07173 0.07413 Eigenvalues --- 0.07960 0.08362 0.09123 0.11998 0.12716 Eigenvalues --- 0.14298 0.15750 0.15885 0.15942 0.15980 Eigenvalues --- 0.16004 0.16008 0.16016 0.16070 0.16097 Eigenvalues --- 0.16152 0.16743 0.19911 0.21459 0.22077 Eigenvalues --- 0.22713 0.23008 0.23082 0.23708 0.23816 Eigenvalues --- 0.23936 0.24329 0.24793 0.24917 0.25001 Eigenvalues --- 0.25186 0.25737 0.25872 0.26012 0.27128 Eigenvalues --- 0.28585 0.29753 0.33040 0.34131 0.34740 Eigenvalues --- 0.34923 0.35393 0.35536 0.35780 0.35860 Eigenvalues --- 0.35880 0.35930 0.35954 0.36124 0.36327 Eigenvalues --- 0.36448 0.36503 0.36834 0.38245 0.40948 Eigenvalues --- 0.41252 0.41332 0.42066 0.42435 0.42970 Eigenvalues --- 0.44021 0.45300 0.45732 0.46222 0.46298 Eigenvalues --- 0.46915 0.47157 0.47497 0.47722 0.50217 Eigenvalues --- 0.50401 0.52174 0.52259 0.52607 0.53493 Eigenvalues --- 0.53974 0.54865 0.56044 0.57522 0.57977 Eigenvalues --- 0.60867 0.67163 1.28870 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-3.50336438D-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= 8.71533812D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003271 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 3.33857 -0.00000 0.00000 -0.00000 -0.00000 3.33857 R2 3.16845 -0.00000 0.00000 0.00000 0.00000 3.16845 R3 2.54961 0.00000 0.00000 -0.00000 -0.00000 2.54961 R4 2.60348 0.00000 0.00000 0.00000 0.00000 2.60348 R5 1.82366 0.00000 0.00000 -0.00000 -0.00000 1.82366 R6 2.66043 -0.00000 0.00000 -0.00000 -0.00000 2.66043 R7 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R8 2.49036 0.00000 0.00000 -0.00000 -0.00000 2.49036 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48893 0.00000 0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 -0.00000 0.00000 0.00000 0.00000 2.53972 R12 2.71945 0.00000 0.00000 -0.00000 -0.00000 2.71945 R13 2.53348 -0.00000 0.00000 -0.00000 -0.00000 2.53348 R14 2.51833 -0.00000 0.00000 0.00000 0.00000 2.51833 R15 2.19015 -0.00000 0.00000 -0.00000 -0.00000 2.19015 R16 2.03587 -0.00000 0.00000 -0.00000 -0.00000 2.03587 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92227 0.00000 0.00000 -0.00000 -0.00000 2.92227 R19 2.04700 0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05588 0.00000 0.00000 -0.00000 -0.00000 2.05588 R21 2.93882 -0.00000 0.00000 0.00000 0.00000 2.93882 R22 2.78266 -0.00000 0.00000 0.00000 0.00000 2.78266 R23 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R24 2.62786 0.00000 0.00000 0.00000 0.00000 2.62786 R25 2.61310 0.00000 0.00000 -0.00000 -0.00000 2.61310 R26 2.03952 -0.00000 0.00000 0.00000 0.00000 2.03952 R27 2.63003 -0.00000 0.00000 0.00000 0.00000 2.63003 R28 2.61775 0.00000 0.00000 -0.00000 -0.00000 2.61775 R29 2.05252 -0.00000 0.00000 -0.00000 -0.00000 2.05252 R30 2.58171 0.00000 0.00000 0.00000 0.00000 2.58171 R31 2.60113 0.00000 0.00000 0.00000 0.00000 2.60113 R32 2.04223 0.00000 0.00000 0.00000 0.00000 2.04223 R33 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R34 2.03616 -0.00000 0.00000 -0.00000 -0.00000 2.03616 R35 2.77325 0.00000 0.00000 0.00000 0.00000 2.77325 R36 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R37 2.64207 0.00000 0.00000 0.00000 0.00000 2.64207 R38 2.61230 0.00000 0.00000 -0.00000 -0.00000 2.61230 R39 2.04110 -0.00000 0.00000 -0.00000 -0.00000 2.04110 R40 2.64058 0.00000 0.00000 -0.00000 -0.00000 2.64058 R41 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R42 2.64229 0.00000 0.00000 0.00000 0.00000 2.64229 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61004 0.00000 0.00000 -0.00000 -0.00000 2.61004 R45 2.04086 0.00000 0.00000 0.00000 0.00000 2.04086 R46 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 A1 1.55281 -0.00000 0.00000 0.00000 0.00000 1.55281 A2 1.90712 0.00000 0.00000 0.00000 0.00000 1.90712 A3 1.78887 -0.00000 0.00000 -0.00000 -0.00000 1.78887 A4 1.78510 -0.00000 0.00000 -0.00000 -0.00000 1.78510 A5 1.91589 -0.00000 0.00000 -0.00000 -0.00000 1.91589 A6 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A7 2.25339 0.00000 0.00000 -0.00000 -0.00000 2.25339 A8 1.95723 -0.00000 0.00000 0.00000 0.00000 1.95723 A9 2.01034 0.00000 0.00000 0.00000 0.00000 2.01034 A10 2.15090 -0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 -0.00000 0.00000 -0.00000 -0.00000 2.12192 A12 1.92446 0.00000 0.00000 0.00000 0.00000 1.92446 A13 2.21970 -0.00000 0.00000 -0.00000 -0.00000 2.21970 A14 2.13902 0.00000 0.00000 0.00000 0.00000 2.13902 A15 1.92989 0.00000 0.00000 -0.00000 -0.00000 1.92989 A16 1.87877 -0.00000 0.00000 0.00000 0.00000 1.87877 A17 1.91740 0.00000 0.00000 -0.00000 -0.00000 1.91740 A18 1.92798 -0.00000 0.00000 0.00000 0.00000 1.92798 A19 1.88826 0.00000 0.00000 -0.00000 -0.00000 1.88826 A20 1.92181 -0.00000 0.00000 0.00000 0.00000 1.92181 A21 1.83125 0.00000 0.00000 0.00000 0.00000 1.83125 A22 1.95281 -0.00000 0.00000 -0.00000 -0.00000 1.95281 A23 1.95658 0.00000 0.00000 0.00000 0.00000 1.95658 A24 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A25 1.94803 0.00000 0.00000 0.00000 0.00000 1.94803 A26 1.85764 -0.00000 0.00000 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2.01429 -0.00000 0.00000 0.00000 0.00000 2.01429 A46 1.96825 0.00000 0.00000 -0.00000 -0.00000 1.96825 A47 2.19335 0.00000 0.00000 0.00000 0.00000 2.19335 A48 2.12024 -0.00000 0.00000 0.00000 0.00000 2.12024 A49 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A50 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10017 A51 2.22961 0.00000 0.00000 0.00000 0.00000 2.22961 A52 1.99306 -0.00000 0.00000 -0.00000 -0.00000 1.99306 A53 2.10157 -0.00000 0.00000 -0.00000 -0.00000 2.10157 A54 2.18851 0.00000 0.00000 0.00000 0.00000 2.18851 A55 2.12087 0.00000 0.00000 0.00000 0.00000 2.12087 A56 2.07865 -0.00000 0.00000 -0.00000 -0.00000 2.07865 A57 2.08366 -0.00000 0.00000 -0.00000 -0.00000 2.08366 A58 2.10324 0.00000 0.00000 0.00000 0.00000 2.10324 A59 2.10828 0.00000 0.00000 0.00000 0.00000 2.10828 A60 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07165 A61 2.08848 0.00000 0.00000 0.00000 0.00000 2.08848 A62 2.09983 -0.00000 0.00000 -0.00000 -0.00000 2.09983 A63 2.09488 0.00000 0.00000 0.00000 0.00000 2.09488 A64 2.09907 -0.00000 0.00000 -0.00000 -0.00000 2.09907 A65 2.09150 0.00000 0.00000 0.00000 0.00000 2.09150 A66 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A67 2.08761 0.00000 0.00000 0.00000 0.00000 2.08761 A68 2.09416 -0.00000 0.00000 -0.00000 -0.00000 2.09416 A69 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A70 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A71 2.07958 0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A73 3.14200 0.00000 0.00000 -0.00000 -0.00000 3.14200 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00594 0.00000 0.00000 0.00000 0.00000 -0.00594 D2 3.08046 0.00000 0.00000 0.00000 0.00000 3.08046 D3 0.00231 -0.00000 0.00000 0.00000 0.00000 0.00231 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13792 D5 -2.84931 -0.00000 0.00000 0.00000 0.00000 -2.84931 D6 -0.76889 0.00000 0.00000 0.00000 0.00000 -0.76889 D7 1.31659 -0.00000 0.00000 -0.00000 -0.00000 1.31659 D8 0.00314 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 -3.10158 D64 0.08206 0.00000 0.00000 0.00000 0.00000 0.08206 D65 0.08592 0.00000 0.00000 0.00000 0.00000 0.08592 D66 -3.01363 0.00000 0.00000 0.00000 0.00000 -3.01363 D67 -0.03782 -0.00000 0.00000 -0.00000 -0.00000 -0.03782 D68 3.05958 -0.00000 0.00000 -0.00000 -0.00000 3.05958 D69 3.05048 0.00000 0.00000 -0.00000 -0.00000 3.05048 D70 -0.04363 -0.00000 0.00000 -0.00000 -0.00000 -0.04363 D71 0.08517 -0.00000 0.00000 0.00000 0.00000 0.08518 D72 -3.11610 0.00000 0.00000 0.00000 0.00000 -3.11610 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01683 -0.00000 0.00000 0.00000 0.00000 0.01683 D75 0.00174 0.00000 0.00000 -0.00000 -0.00000 0.00174 D76 3.13365 -0.00000 0.00000 0.00000 0.00000 3.13365 D77 -3.13332 0.00000 0.00000 -0.00001 -0.00001 -3.13333 D78 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D79 -3.08870 -0.00000 0.00000 -0.00005 -0.00005 -3.08875 D80 0.05394 -0.00000 0.00000 -0.00005 -0.00005 0.05390 D81 0.06313 -0.00000 0.00000 -0.00005 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-3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D106 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-5.051573D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232997 5.345029 7.761934 2 9 0 -0.190512 7.364947 1.404126 3 9 0 2.984918 10.101591 4.850506 4 8 0 2.750461 5.900375 5.089310 5 1 0 1.807522 5.708601 5.015879 6 7 0 4.881588 6.221712 1.538577 7 7 0 4.823720 8.230833 2.567273 8 7 0 4.701907 7.230230 3.467401 9 7 0 1.897492 7.717778 8.766772 10 7 0 -0.126130 9.166922 15.928867 11 6 0 4.932420 7.573724 1.431008 12 6 0 4.726902 6.044484 2.835252 13 6 0 4.432870 7.515269 4.852066 14 6 0 2.936215 7.293472 5.171724 15 6 0 2.054724 8.057728 4.143426 16 6 0 1.276308 7.346428 3.231461 17 6 0 0.556276 8.057438 2.289052 18 6 0 0.540319 9.448880 2.264300 19 6 0 1.343753 10.158559 3.141667 20 6 0 2.091767 9.443498 4.033643 21 6 0 2.580972 7.822246 6.499324 22 6 0 2.227456 7.106035 7.620356 23 6 0 1.797236 5.503446 9.373221 24 6 0 1.660103 6.849269 9.749259 25 6 0 1.279790 7.324116 11.084756 26 6 0 1.086433 6.437879 12.147340 27 6 0 0.724761 6.907747 13.396084 28 6 0 0.552445 8.280027 13.595319 29 6 0 0.745439 9.175295 12.538754 30 6 0 1.106542 8.695446 11.294972 31 6 0 0.178039 8.769365 14.883565 32 1 0 5.059800 8.087038 0.492427 33 1 0 4.632995 5.108154 3.356885 34 1 0 1.257850 6.267783 3.199762 35 1 0 -0.142558 9.934016 1.572897 36 1 0 2.587622 8.896363 6.618275 37 1 0 1.651096 4.629205 9.985859 38 1 0 1.220027 5.374654 12.011954 39 1 0 0.576699 6.220010 14.215262 40 1 0 0.611379 10.235038 12.697900 41 1 0 1.257382 9.376962 10.471298 42 1 0 4.710498 8.546198 5.035050 43 1 0 5.017473 6.852212 5.486240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097547 0.000000 3 F 5.627315 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802504 4.447514 4.551040 0.965040 0.000000 6 N 6.820101 5.201083 5.442398 4.153633 4.669561 7 N 6.482608 5.219692 3.477654 4.011247 4.631930 8 N 5.300237 5.311404 3.620186 2.864829 3.618094 9 N 2.598499 7.661122 4.711920 4.189777 4.256064 10 N 9.320469 14.636234 11.544795 11.680800 11.610008 11 C 7.234265 5.127255 4.677162 4.576485 5.108324 12 C 5.566057 5.288923 4.853439 3.001310 3.659335 13 C 4.244610 5.769449 2.964056 2.344071 3.191134 14 C 3.316644 4.896562 2.826851 1.407840 1.951935 15 C 4.525938 3.608988 2.354272 2.456200 2.518072 16 C 5.044406 2.343300 3.623751 2.777732 2.479680 17 C 6.334113 1.349196 4.078959 4.160386 3.810281 18 C 7.066168 2.369977 3.618087 5.045522 4.813178 19 C 6.731098 3.630053 2.369978 4.889199 4.850761 20 C 5.542341 4.055062 1.377705 3.755267 3.872343 21 C 2.802119 5.818185 2.842038 2.389656 2.695613 22 C 1.766696 6.674962 4.149599 2.851902 2.985376 23 C 1.676672 8.421567 6.558084 4.406595 4.362180 24 C 2.557422 8.563407 6.027479 4.878976 4.871113 25 C 3.983282 9.791733 7.034749 6.335241 6.302353 26 C 4.662695 10.858485 8.382769 7.271430 7.204828 27 C 6.038254 12.035523 9.398715 8.609341 8.534527 28 C 6.742911 12.248042 9.257795 9.101989 9.044016 29 C 6.300935 11.319598 8.061169 8.380898 8.351027 30 C 4.997655 10.063867 6.858329 7.001795 6.988535 31 C 8.164959 13.557415 10.503126 10.525013 10.459193 32 H 8.267718 5.377582 5.230336 5.589801 6.057714 33 H 5.022007 5.672089 5.466395 2.678217 3.331080 34 H 4.755607 2.554570 4.517278 2.435830 1.978157 35 H 8.062645 2.575053 4.533422 6.083172 5.788875 36 H 3.747757 6.103328 2.176103 3.367521 3.652130 37 H 2.407666 9.193581 7.622200 5.176936 5.088247 38 H 4.369171 10.884709 8.760428 7.109263 7.028637 39 H 6.719699 12.885057 10.419445 9.386714 9.295435 40 H 7.134816 11.680315 8.199578 9.014190 8.996268 41 H 4.954691 9.399904 5.924758 6.578885 6.597054 42 H 4.880716 6.212798 2.330436 3.293185 4.059507 43 H 3.899190 6.636991 3.885086 2.490560 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961774 6.874577 6.015462 0.000000 10 N 15.518761 14.279686 13.503660 7.582260 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781474 14.308888 13 C 3.585227 2.425917 1.439071 4.668412 12.091648 14 C 4.258275 3.350296 2.454870 3.766078 11.340365 15 C 4.259971 3.190856 2.854705 4.638493 12.036737 16 C 4.138706 3.715837 3.435680 5.582422 12.903687 17 C 4.758301 4.280018 4.388512 6.623826 13.701867 18 C 5.457830 4.463514 4.867102 6.864457 13.683714 19 C 5.530365 4.019480 4.467484 6.156772 12.909546 20 C 4.938457 3.329318 3.468719 5.041663 12.103384 21 C 5.697680 4.545095 3.747187 2.370522 9.902163 22 C 6.694362 5.791321 4.835843 1.340661 8.877948 23 C 8.450490 7.932160 6.804234 2.298064 7.752218 24 C 8.842347 7.968570 6.989953 1.332645 6.837375 25 C 10.262445 9.269794 8.351275 2.430962 5.370098 26 C 11.269241 10.438375 9.436144 3.704619 4.818498 27 C 12.583733 11.653976 10.700488 4.843757 3.498982 28 C 12.974713 11.826411 10.995219 5.043822 2.586985 29 C 12.117562 10.814565 10.085950 4.204693 3.500366 30 C 10.749771 9.497684 8.737527 2.823692 4.818168 31 C 14.377156 13.174347 12.375909 6.440304 1.158976 32 H 2.146073 2.093179 3.116517 8.865739 16.320039 33 H 2.146638 3.226606 2.126069 6.599999 14.041994 34 H 3.986620 4.119349 3.586010 5.788197 13.128233 35 H 6.246953 5.343551 5.862461 7.799061 14.376459 36 H 6.182182 4.674792 4.144178 2.545855 9.701792 37 H 9.183068 8.835874 7.652652 3.329590 7.685620 38 H 11.127271 10.504587 9.411485 4.059605 5.615660 39 H 13.387696 12.560105 11.556574 5.802917 3.480617 40 H 12.604442 11.153037 10.533917 4.841948 3.481945 41 H 10.143174 8.746769 8.094923 2.463340 5.634117 42 H 4.202122 2.490421 2.046795 4.746054 11.935389 43 H 4.000006 3.233961 2.078026 4.609269 11.868570 11 12 13 14 15 11 C 0.000000 12 C 2.086316 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249275 3.197754 1.546399 0.000000 15 C 3.984044 3.592354 2.540081 1.555157 0.000000 16 C 4.081722 3.709264 3.552288 2.553961 1.394116 17 C 4.485628 4.663094 4.678778 3.815436 2.384124 18 C 4.847797 5.426175 5.058393 4.340417 2.785649 19 C 4.741968 5.335279 4.410792 3.855618 2.433616 20 C 4.282414 4.464680 3.141439 2.575060 1.390604 21 C 5.592755 4.603355 2.497443 1.472522 2.425416 22 C 6.770790 5.501940 3.562970 2.556026 3.608961 23 C 8.786022 7.184754 5.606678 4.706807 5.825926 24 C 8.968066 7.606341 5.666947 4.772798 5.748171 25 C 10.324672 9.031852 6.987479 6.140735 7.022875 26 C 11.442095 10.006136 8.098175 7.267252 8.223390 27 C 12.700826 11.326673 9.333777 8.525222 9.418224 28 C 12.948108 11.755968 9.596198 8.809801 9.573115 29 C 11.978225 10.945866 8.685506 7.912894 8.569990 30 C 10.639239 9.576088 7.346313 6.542736 7.242261 31 C 14.317996 13.163547 10.968469 10.203217 10.926068 32 H 1.077335 3.125969 4.441443 5.199537 4.728756 33 H 3.142880 1.075933 2.840743 3.308824 3.995762 34 H 4.282108 3.495290 3.790394 2.785244 2.174722 35 H 5.598796 6.358746 6.126812 5.422442 3.867315 36 H 5.844245 5.198172 2.903765 2.187073 2.666865 37 H 9.624072 7.911686 6.513329 5.650287 6.786141 38 H 11.426907 9.846761 8.134408 7.308618 8.355199 39 H 13.573577 12.114438 10.208682 9.407720 10.344257 40 H 12.357057 11.479115 9.141009 8.408388 8.944437 41 H 9.923931 9.025085 6.717543 5.936740 6.512917 42 H 3.739529 3.331358 1.083224 2.176254 2.843718 43 H 4.119797 2.786502 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550701 4.677723 4.974498 4.273514 2.991214 22 C 4.497207 5.667523 6.084628 5.491583 4.283300 23 C 6.433441 7.632057 8.226971 7.791533 6.642428 24 C 6.547989 7.637591 8.002281 7.396739 6.291632 25 C 7.853327 8.855825 9.102850 8.433908 7.407380 26 C 8.964062 10.004493 10.345958 9.747401 8.710713 27 C 10.189024 11.167646 11.419632 10.775156 9.795614 28 C 10.430970 11.308458 11.391152 10.650534 9.754426 29 C 9.500120 10.312215 10.280143 9.467314 8.615188 30 C 8.177340 9.045244 9.079720 8.286939 7.365946 31 C 11.789931 12.620287 12.642739 11.881116 11.038008 32 H 4.729230 4.848759 5.041811 5.011853 4.815538 33 H 4.036452 5.143751 6.065117 6.030922 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948715 4.855135 4.842915 3.902198 2.688039 37 H 7.290107 8.496602 9.169818 8.804043 7.668147 38 H 8.999340 10.108052 10.586694 10.078841 8.998270 39 H 11.063550 12.066939 12.379516 11.778159 10.786643 40 H 9.919660 10.634335 10.463417 9.584561 8.825386 41 H 7.519219 8.317562 8.238578 7.371692 6.491843 42 H 4.060300 5.003694 5.087464 4.185640 2.943759 43 H 4.395974 5.619329 6.096597 5.470390 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404084 0.000000 25 C 4.792430 3.598290 2.551851 1.467539 0.000000 26 C 6.004182 4.716137 3.012333 2.499826 1.397100 27 C 7.200495 5.971301 4.393825 3.765318 2.413226 28 C 7.394432 6.315386 5.204328 4.250430 2.783114 29 C 6.455590 5.537947 4.960783 3.745437 2.413816 30 C 5.092609 4.157581 3.789334 2.470634 1.398124 31 C 8.773062 7.727935 6.606960 5.678414 4.211122 32 H 6.503654 7.732523 9.807536 9.938760 11.272442 33 H 4.631633 5.287281 6.662888 7.261681 8.710595 34 H 3.879963 4.602657 6.243936 6.587552 7.955466 35 H 6.012227 7.084223 9.178116 8.922901 9.965446 36 H 1.080704 2.083065 4.441433 3.854082 4.912416 37 H 4.818310 3.473108 1.077488 2.232654 2.933938 38 H 6.183200 4.826875 2.704195 2.736411 2.159554 39 H 8.131418 6.855860 5.044655 4.638417 3.393148 40 H 6.937089 6.179305 5.903196 4.610612 3.394477 41 H 4.466050 3.771739 4.062185 2.659465 2.142663 42 H 2.683857 3.863079 6.046913 5.865854 7.061316 43 H 2.811377 3.521799 5.224721 5.426349 6.748062 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785012 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423541 13.663369 13.857823 12.841808 11.519262 33 H 9.571749 10.922378 11.468967 10.768540 9.397753 34 H 8.950836 10.230284 10.611989 9.794538 8.452743 35 H 11.205010 12.235126 12.155548 11.027884 9.879932 36 H 6.234442 7.305035 7.293898 6.206732 4.909731 37 H 2.874396 4.204699 5.250119 5.291922 4.306349 38 H 1.080104 2.124024 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139423 1.079656 42 H 8.256121 9.406249 9.520423 8.510173 7.224777 43 H 7.745643 8.999782 9.366551 8.566501 7.241150 31 32 33 34 35 31 C 0.000000 32 H 15.211904 0.000000 33 H 12.888578 4.154640 0.000000 34 H 11.997298 5.009409 3.572258 0.000000 35 H 13.365369 5.625235 7.019791 4.248423 0.000000 36 H 8.610298 6.655275 5.400995 4.512644 5.829790 37 H 6.580148 10.663073 7.284532 6.992187 10.106243 38 H 4.566831 12.441880 9.307502 8.857417 11.472503 39 H 2.665477 14.556792 11.644489 11.036643 13.196233 40 H 2.667042 13.167229 11.389157 10.313664 11.154583 41 H 4.582822 10.756400 8.957251 7.908364 9.025059 42 H 10.843719 4.579112 3.826537 4.525510 6.120842 43 H 10.742686 5.144391 2.779158 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585174 2.201495 0.000000 39 H 8.301860 4.644658 2.446030 0.000000 40 H 6.531418 6.313600 4.946141 4.292323 0.000000 41 H 4.104424 4.788722 4.288762 4.944385 2.472119 42 H 2.671296 7.015218 8.421358 10.333235 8.852922 43 H 3.371087 6.043246 7.693420 9.814070 9.103033 41 42 43 41 H 0.000000 42 H 6.493610 0.000000 43 H 6.735238 1.779717 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): 0.3356619 0.0584123 0.0556087 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 2821.9893086420 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 = 2821.9541185171 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= 0.000049 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 42. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 3098 2943. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 42. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2959 850. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.49D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001221 -0.000000240 -0.000000583 2 9 -0.000001733 0.000002891 0.000000619 3 9 0.000001008 -0.000000038 0.000000371 4 8 -0.000001600 0.000000044 -0.000000587 5 1 -0.000001766 0.000000715 -0.000000356 6 7 -0.000002419 -0.000000414 -0.000001146 7 7 -0.000000844 -0.000000655 -0.000000617 8 7 -0.000001230 -0.000000830 -0.000000855 9 7 0.000000631 -0.000000283 0.000000084 10 7 0.000003645 -0.000000759 0.000001056 11 6 -0.000001602 -0.000000396 -0.000000831 12 6 -0.000002197 -0.000000634 -0.000001062 13 6 -0.000000661 -0.000000966 -0.000000635 14 6 -0.000000714 -0.000000061 -0.000000254 15 6 -0.000000483 0.000000771 0.000000145 16 6 -0.000001244 0.000001499 0.000000158 17 6 -0.000001043 0.000002219 0.000000585 18 6 -0.000000130 0.000002191 0.000000954 19 6 0.000000581 0.000001389 0.000000901 20 6 0.000000381 0.000000828 0.000000458 21 6 0.000000043 -0.000000208 -0.000000121 22 6 -0.000000081 -0.000000207 -0.000000126 23 6 -0.000000632 -0.000000371 -0.000000417 24 6 0.000000301 -0.000000396 0.000000011 25 6 0.000001054 -0.000000453 0.000000191 26 6 0.000000778 -0.000000607 0.000000008 27 6 0.000001452 -0.000000659 0.000000258 28 6 0.000002399 -0.000000637 0.000000609 29 6 0.000002639 -0.000000476 0.000000815 30 6 0.000001991 -0.000000429 0.000000573 31 6 0.000003048 -0.000000689 0.000000890 32 1 -0.000001533 -0.000000279 -0.000000725 33 1 -0.000002644 -0.000000716 -0.000001326 34 1 -0.000001935 0.000001508 -0.000000057 35 1 -0.000000038 0.000002819 0.000001245 36 1 0.000000761 -0.000000187 0.000000208 37 1 -0.000001023 -0.000000438 -0.000000573 38 1 0.000000061 -0.000000665 -0.000000285 39 1 0.000001236 -0.000000790 0.000000125 40 1 0.000003384 -0.000000437 0.000001107 41 1 0.000002179 -0.000000295 0.000000701 42 1 0.000000079 -0.000001171 -0.000000502 43 1 -0.000000880 -0.000001487 -0.000001010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003645 RMS 0.000001160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000062 RMS 0.000000017 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 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 97 DE= 4.77D-11 DEPred=-5.05D-12 R=-9.45D+00 Trust test=-9.45D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00088 0.00348 0.00512 0.00612 0.00969 Eigenvalues --- 0.01171 0.01346 0.01512 0.01620 0.01839 Eigenvalues --- 0.01872 0.01880 0.01967 0.02083 0.02118 Eigenvalues --- 0.02119 0.02139 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02232 0.02253 0.02257 0.02278 Eigenvalues --- 0.02323 0.02379 0.02479 0.02499 0.02511 Eigenvalues --- 0.02725 0.02897 0.03804 0.04691 0.05417 Eigenvalues --- 0.05555 0.06430 0.06510 0.07172 0.07391 Eigenvalues --- 0.07958 0.08360 0.09119 0.11952 0.12704 Eigenvalues --- 0.14227 0.15747 0.15877 0.15941 0.15979 Eigenvalues --- 0.16004 0.16008 0.16016 0.16068 0.16095 Eigenvalues --- 0.16152 0.16737 0.19936 0.21428 0.22073 Eigenvalues --- 0.22712 0.23009 0.23074 0.23712 0.23816 Eigenvalues --- 0.23927 0.24319 0.24793 0.24914 0.25000 Eigenvalues --- 0.25187 0.25733 0.25871 0.26005 0.27131 Eigenvalues --- 0.28584 0.29757 0.33036 0.34086 0.34733 Eigenvalues --- 0.34925 0.35395 0.35534 0.35779 0.35860 Eigenvalues --- 0.35880 0.35929 0.35954 0.36120 0.36328 Eigenvalues --- 0.36447 0.36501 0.36834 0.38252 0.40952 Eigenvalues --- 0.41260 0.41318 0.42002 0.42394 0.42969 Eigenvalues --- 0.44011 0.45291 0.45719 0.46218 0.46296 Eigenvalues --- 0.46917 0.47159 0.47498 0.47721 0.50225 Eigenvalues --- 0.50396 0.52118 0.52240 0.52599 0.53488 Eigenvalues --- 0.53998 0.54847 0.56032 0.57526 0.57964 Eigenvalues --- 0.60871 0.67118 1.28870 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-4.96728394D-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= 8.82206296D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003342 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 3.33857 -0.00000 0.00000 0.00000 0.00000 3.33857 R2 3.16845 -0.00000 0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 -0.00000 0.00000 0.00000 0.00000 2.54961 R4 2.60348 -0.00000 0.00000 0.00000 0.00000 2.60348 R5 1.82366 -0.00000 0.00000 0.00000 0.00000 1.82366 R6 2.66043 0.00000 0.00000 0.00000 0.00000 2.66043 R7 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R8 2.49036 0.00000 0.00000 0.00000 0.00000 2.49036 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48893 0.00000 0.00000 0.00000 0.00000 2.48893 R11 2.53972 -0.00000 0.00000 -0.00000 -0.00000 2.53972 R12 2.71945 0.00000 0.00000 0.00000 0.00000 2.71945 R13 2.53348 0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.51833 0.00000 0.00000 -0.00000 -0.00000 2.51833 R15 2.19015 -0.00000 0.00000 -0.00000 -0.00000 2.19015 R16 2.03587 0.00000 0.00000 0.00000 0.00000 2.03587 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92227 -0.00000 0.00000 0.00000 0.00000 2.92227 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05588 0.00000 0.00000 0.00000 0.00000 2.05588 R21 2.93882 0.00000 0.00000 -0.00000 -0.00000 2.93882 R22 2.78266 -0.00000 0.00000 -0.00000 -0.00000 2.78266 R23 2.63450 0.00000 0.00000 -0.00000 -0.00000 2.63450 R24 2.62786 0.00000 0.00000 -0.00000 -0.00000 2.62786 R25 2.61310 0.00000 0.00000 0.00000 0.00000 2.61310 R26 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R27 2.63003 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R28 2.61775 -0.00000 0.00000 -0.00000 -0.00000 2.61775 R29 2.05252 0.00000 0.00000 0.00000 0.00000 2.05252 R30 2.58171 -0.00000 0.00000 -0.00000 -0.00000 2.58171 R31 2.60113 0.00000 0.00000 -0.00000 -0.00000 2.60113 R32 2.04223 0.00000 0.00000 0.00000 0.00000 2.04223 R33 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R34 2.03616 0.00000 0.00000 0.00000 0.00000 2.03616 R35 2.77325 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1.85764 A27 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A28 2.12566 -0.00000 0.00000 -0.00000 -0.00000 2.12566 A29 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 A30 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 A31 2.13967 -0.00000 0.00000 -0.00000 -0.00000 2.13967 A32 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A33 2.06157 0.00000 0.00000 0.00000 0.00000 2.06157 A34 2.08879 0.00000 0.00000 0.00000 0.00000 2.08879 A35 2.13195 -0.00000 0.00000 -0.00000 -0.00000 2.13195 A36 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A37 2.05453 0.00000 0.00000 0.00000 0.00000 2.05453 A38 2.14004 0.00000 0.00000 0.00000 0.00000 2.14004 A39 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 A40 2.03362 -0.00000 0.00000 0.00000 0.00000 2.03362 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.16342 -0.00000 0.00000 -0.00000 -0.00000 2.16342 A43 2.22609 -0.00000 0.00000 -0.00000 -0.00000 2.22609 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01429 0.00000 0.00000 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2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A65 2.09150 -0.00000 0.00000 -0.00000 -0.00000 2.09150 A66 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A67 2.08761 -0.00000 0.00000 -0.00000 -0.00000 2.08761 A68 2.09416 -0.00000 0.00000 0.00000 0.00000 2.09416 A69 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A70 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A71 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A72 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A73 3.14200 0.00000 0.00000 0.00000 0.00000 3.14200 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00594 -0.00000 0.00000 -0.00000 -0.00000 -0.00594 D2 3.08046 -0.00000 0.00000 -0.00000 -0.00000 3.08046 D3 0.00231 0.00000 0.00000 -0.00000 -0.00000 0.00231 D4 3.13792 0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.84931 -0.00000 0.00000 -0.00000 -0.00000 -2.84931 D6 -0.76889 -0.00000 0.00000 -0.00000 -0.00000 -0.76889 D7 1.31659 0.00000 0.00000 0.00000 0.00000 1.31659 D8 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D9 3.13666 -0.00000 0.00000 -0.00000 -0.00000 3.13666 D10 -0.01124 -0.00000 0.00000 -0.00000 -0.00000 -0.01124 D11 3.13337 -0.00000 0.00000 -0.00000 -0.00000 3.13337 D12 -0.01275 -0.00000 0.00000 -0.00000 -0.00000 -0.01275 D13 -3.04142 -0.00000 0.00000 -0.00000 -0.00000 -3.04142 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00595 D15 -3.12773 0.00000 0.00000 0.00000 0.00000 -3.12773 D16 0.01589 0.00000 0.00000 0.00000 0.00000 0.01589 D17 -3.12856 0.00000 0.00000 0.00000 0.00000 -3.12856 D18 3.03232 0.00000 0.00000 0.00000 0.00000 3.03233 D19 -0.11212 0.00000 0.00000 0.00000 0.00000 -0.11212 D20 1.76021 0.00000 0.00000 0.00000 0.00000 1.76021 D21 -0.34729 0.00000 0.00000 0.00000 0.00000 -0.34728 D22 -2.43999 0.00000 0.00000 0.00000 0.00000 -2.43999 D23 -1.24429 0.00000 0.00000 0.00000 0.00000 -1.24429 D24 2.93140 0.00000 0.00000 0.00000 0.00000 2.93140 D25 0.83869 0.00000 0.00000 0.00000 0.00000 0.83870 D26 0.00804 0.00000 0.00000 0.00000 0.00000 0.00804 D27 -3.08098 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0.10710 0.00000 0.00000 0.00000 0.00000 0.10711 D46 -3.02571 -0.00000 0.00000 0.00000 0.00000 -3.02570 D47 -1.94156 0.00000 0.00000 0.00001 0.00001 -1.94156 D48 1.20882 0.00000 0.00000 0.00000 0.00000 1.20882 D49 2.24751 0.00000 0.00000 0.00001 0.00001 2.24751 D50 -0.88530 0.00000 0.00000 0.00000 0.00000 -0.88530 D51 -3.08673 0.00000 0.00000 0.00000 0.00000 -3.08673 D52 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D53 -0.02846 -0.00000 0.00000 -0.00000 -0.00000 -0.02846 D54 3.05321 0.00000 0.00000 0.00000 0.00000 3.05321 D55 0.03888 -0.00000 0.00000 -0.00000 -0.00000 0.03888 D56 3.13427 0.00000 0.00000 -0.00000 -0.00000 3.13427 D57 -3.01772 -0.00000 0.00000 -0.00000 -0.00000 -3.01772 D58 0.07767 0.00000 0.00000 -0.00000 -0.00000 0.07767 D59 3.13592 -0.00000 0.00000 -0.00000 -0.00000 3.13592 D60 -0.05089 -0.00000 0.00000 0.00000 0.00000 -0.05089 D61 0.05206 -0.00000 0.00000 -0.00000 -0.00000 0.05206 D62 -3.13475 -0.00000 0.00000 0.00000 0.00000 -3.13475 D63 -3.10158 0.00000 0.00000 0.00000 0.00000 -3.10158 D64 0.08206 0.00000 0.00000 -0.00000 -0.00000 0.08206 D65 0.08592 0.00000 0.00000 -0.00000 -0.00000 0.08592 D66 -3.01363 0.00000 0.00000 -0.00000 -0.00000 -3.01363 D67 -0.03782 -0.00000 0.00000 0.00000 0.00000 -0.03782 D68 3.05958 0.00000 0.00000 0.00000 0.00000 3.05958 D69 3.05048 0.00000 0.00000 0.00000 0.00000 3.05048 D70 -0.04363 -0.00000 0.00000 0.00000 0.00000 -0.04363 D71 0.08518 0.00000 0.00000 -0.00000 -0.00000 0.08517 D72 -3.11610 -0.00000 0.00000 -0.00000 -0.00000 -3.11610 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01683 0.00000 0.00000 -0.00000 -0.00000 0.01683 D75 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00174 D76 3.13365 0.00000 0.00000 -0.00000 -0.00000 3.13365 D77 -3.13333 -0.00000 0.00000 0.00001 0.00001 -3.13332 D78 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D79 -3.08875 0.00000 0.00000 0.00005 0.00005 -3.08870 D80 0.05390 0.00000 0.00000 0.00005 0.00005 0.05395 D81 0.06308 0.00000 0.00000 0.00005 0.00005 0.06313 D82 -3.07746 0.00000 0.00000 0.00005 0.00005 -3.07741 D83 -3.13849 -0.00000 0.00000 -0.00000 -0.00000 -3.13849 D84 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D85 0.00205 -0.00000 0.00000 0.00000 0.00000 0.00205 D86 -3.13503 0.00000 0.00000 0.00000 0.00000 -3.13503 D87 3.13865 -0.00000 0.00000 0.00000 0.00000 3.13865 D88 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D89 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D90 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D91 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D94 -0.00379 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D97 3.13939 -0.00000 0.00000 -0.00000 -0.00000 3.13939 D98 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D106 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-5.533947D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232975 5.345030 7.761929 2 9 0 -0.190500 7.364971 1.404108 3 9 0 2.984926 10.101591 4.850510 4 8 0 2.750442 5.900376 5.089307 5 1 0 1.807503 5.708608 5.015873 6 7 0 4.881588 6.221699 1.538584 7 7 0 4.823730 8.230820 2.567281 8 7 0 4.701905 7.230218 3.467407 9 7 0 1.897484 7.717779 8.766771 10 7 0 -0.126111 9.166916 15.928876 11 6 0 4.932432 7.573711 1.431016 12 6 0 4.726894 6.044472 2.835259 13 6 0 4.432863 7.515260 4.852072 14 6 0 2.936205 7.293471 5.171723 15 6 0 2.054724 8.057735 4.143421 16 6 0 1.276309 7.346441 3.231451 17 6 0 0.556287 8.057456 2.289039 18 6 0 0.540339 9.448898 2.264288 19 6 0 1.343772 10.158571 3.141661 20 6 0 2.091777 9.443504 4.033640 21 6 0 2.580961 7.822247 6.499323 22 6 0 2.227443 7.106036 7.620354 23 6 0 1.797219 5.503446 9.373218 24 6 0 1.660095 6.849270 9.749258 25 6 0 1.279788 7.324117 11.084757 26 6 0 1.086490 6.437883 12.147355 27 6 0 0.724823 6.907749 13.396101 28 6 0 0.552452 8.280024 13.595323 29 6 0 0.745387 9.175289 12.538745 30 6 0 1.106486 8.695441 11.294961 31 6 0 0.178053 8.769360 14.883572 32 1 0 5.059821 8.087023 0.492435 33 1 0 4.632975 5.108143 3.356891 34 1 0 1.257844 6.267795 3.199751 35 1 0 -0.142531 9.934039 1.572881 36 1 0 2.587617 8.896363 6.618275 37 1 0 1.651072 4.629206 9.985855 38 1 0 1.220131 5.374662 12.011978 39 1 0 0.576808 6.220015 14.215290 40 1 0 0.611285 10.235028 12.697881 41 1 0 1.257280 9.376954 10.471276 42 1 0 4.710497 8.546186 5.035056 43 1 0 5.017459 6.852199 5.486249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097555 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214524 0.000000 5 H 2.802506 4.447516 4.551040 0.965040 0.000000 6 N 6.820097 5.201080 5.442402 4.153632 4.669561 7 N 6.482606 5.219691 3.477660 4.011248 4.631931 8 N 5.300233 5.311402 3.620189 2.864829 3.618094 9 N 2.598499 7.661133 4.711920 4.189777 4.256066 10 N 9.320467 14.636257 11.544798 11.680800 11.610012 11 C 7.234263 5.127254 4.677168 4.576486 5.108326 12 C 5.566051 5.288920 4.853442 3.001309 3.659334 13 C 4.244606 5.769447 2.964057 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407841 1.951935 15 C 4.525941 3.608988 2.354272 2.456200 2.518072 16 C 5.044412 2.343300 3.623751 2.777732 2.479682 17 C 6.334119 1.349196 4.078959 4.160386 3.810282 18 C 7.066174 2.369977 3.618088 5.045523 4.813179 19 C 6.731102 3.630053 2.369978 4.889199 4.850761 20 C 5.542343 4.055062 1.377705 3.755267 3.872343 21 C 2.802119 5.818188 2.842038 2.389656 2.695613 22 C 1.766697 6.674969 4.149598 2.851902 2.985377 23 C 1.676672 8.421580 6.558084 4.406595 4.362184 24 C 2.557422 8.563421 6.027479 4.878976 4.871116 25 C 3.983281 9.791750 7.034749 6.335241 6.302356 26 C 4.662694 10.858524 8.382766 7.271430 7.204841 27 C 6.038253 12.035562 9.398713 8.609341 8.534539 28 C 6.742910 12.248063 9.257797 9.101989 9.044020 29 C 6.300935 11.319598 8.061175 8.380897 8.351022 30 C 4.997654 10.063861 6.858334 7.001795 6.988530 31 C 8.164958 13.557437 10.503129 10.525013 10.459197 32 H 8.267716 5.377581 5.230342 5.589802 6.057716 33 H 5.022000 5.672085 5.466396 2.678214 3.331077 34 H 4.755612 2.554570 4.517278 2.435830 1.978159 35 H 8.062652 2.575053 4.533422 6.083172 5.788877 36 H 3.747757 6.103330 2.176102 3.367520 3.652130 37 H 2.407667 9.193595 7.622200 5.176937 5.088251 38 H 4.369170 10.884765 8.760421 7.109262 7.028656 39 H 6.719698 12.885110 10.419441 9.386715 9.295451 40 H 7.134815 11.680300 8.199587 9.014189 8.996258 41 H 4.954690 9.399877 5.924768 6.578884 6.597039 42 H 4.880713 6.212795 2.330436 3.293185 4.059507 43 H 3.899184 6.636991 3.885086 2.490561 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961772 6.874577 6.015459 0.000000 10 N 15.518758 14.279686 13.503656 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781471 14.308882 13 C 3.585227 2.425917 1.439071 4.668408 12.091642 14 C 4.258276 3.350298 2.454870 3.766078 11.340366 15 C 4.259972 3.190857 2.854705 4.638497 12.036746 16 C 4.138705 3.715837 3.435678 5.582429 12.903701 17 C 4.758300 4.280018 4.388510 6.623836 13.701887 18 C 5.457830 4.463515 4.867101 6.864467 13.683736 19 C 5.530367 4.019483 4.467484 6.156779 12.909562 20 C 4.938459 3.329321 3.468720 5.041667 12.103395 21 C 5.697680 4.545096 3.747187 2.370522 9.902164 22 C 6.694361 5.791321 4.835840 1.340661 8.877948 23 C 8.450485 7.932157 6.804229 2.298064 7.752217 24 C 8.842343 7.968568 6.989948 1.332645 6.837374 25 C 10.262441 9.269792 8.351270 2.430962 5.370098 26 C 11.269229 10.438362 9.436128 3.704618 4.818498 27 C 12.583722 11.653965 10.700473 4.843756 3.498982 28 C 12.974709 11.826410 10.995214 5.043823 2.586985 29 C 12.117566 10.814574 10.085956 4.204695 3.500366 30 C 10.749776 9.497694 8.737535 2.823694 4.818168 31 C 14.377153 13.174346 12.375905 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865740 16.320041 33 H 2.146638 3.226606 2.126069 6.599993 14.041985 34 H 3.986618 4.119348 3.586008 5.788204 13.128246 35 H 6.246953 5.343551 5.862460 7.799072 14.376485 36 H 6.182183 4.674795 4.144179 2.545855 9.701794 37 H 9.183063 8.835872 7.652647 3.329589 7.685615 38 H 11.127251 10.504564 9.411457 4.059602 5.615661 39 H 13.387680 12.560087 11.556552 5.802916 3.480617 40 H 12.604452 11.153054 10.533931 4.841950 3.481944 41 H 10.143186 8.746790 8.094942 2.463343 5.634118 42 H 4.202122 2.490420 2.046795 4.746050 11.935384 43 H 4.000006 3.233960 2.078026 4.609262 11.868559 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249276 3.197754 1.546400 0.000000 15 C 3.984046 3.592354 2.540080 1.555157 0.000000 16 C 4.081722 3.709262 3.552286 2.553961 1.394116 17 C 4.485628 4.663092 4.678777 3.815436 2.384124 18 C 4.847799 5.426174 5.058392 4.340417 2.785649 19 C 4.741971 5.335279 4.410791 3.855618 2.433616 20 C 4.282418 4.464681 3.141439 2.575060 1.390604 21 C 5.592756 4.603354 2.497442 1.472522 2.425418 22 C 6.770790 5.501937 3.562967 2.556026 3.608965 23 C 8.786019 7.184748 5.606672 4.706807 5.825931 24 C 8.968064 7.606335 5.666941 4.772798 5.748176 25 C 10.324671 9.031846 6.987473 6.140734 7.022881 26 C 11.442085 10.006120 8.098155 7.267249 8.223403 27 C 12.700816 11.326658 9.333759 8.525220 9.418237 28 C 12.948107 11.755962 9.596192 8.809801 9.573123 29 C 11.978233 10.945869 8.685513 7.912897 8.569992 30 C 10.639247 9.576093 7.346322 6.542739 7.242262 31 C 14.317995 13.163541 10.968463 10.203218 10.926077 32 H 1.077335 3.125969 4.441443 5.199539 4.728759 33 H 3.142880 1.075933 2.840743 3.308823 3.995760 34 H 4.282106 3.495287 3.790392 2.785243 2.174722 35 H 5.598797 6.358744 6.126811 5.422442 3.867315 36 H 5.844247 5.198172 2.903766 2.187073 2.666866 37 H 9.624069 7.911680 6.513325 5.650287 6.786146 38 H 11.426888 9.846735 8.134376 7.308613 8.355215 39 H 13.573563 12.114418 10.208656 9.407718 10.344273 40 H 12.357070 11.479125 9.141025 8.408392 8.944435 41 H 9.923947 9.025099 6.717566 5.936745 6.512910 42 H 3.739528 3.331359 1.083224 2.176254 2.843717 43 H 4.119797 2.786503 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550703 4.677726 4.974500 4.273516 2.991215 22 C 4.497212 5.667529 6.084634 5.491588 4.283303 23 C 6.433449 7.632068 8.226981 7.791540 6.642432 24 C 6.547998 7.637602 8.002293 7.396747 6.291637 25 C 7.853338 8.855839 9.102865 8.433919 7.407387 26 C 8.964086 10.004525 10.345990 9.747422 8.710725 27 C 10.189047 11.167679 11.419664 10.775179 9.795626 28 C 10.430982 11.308475 11.391171 10.650549 9.754435 29 C 9.500121 10.312215 10.280145 9.467318 8.615192 30 C 8.177337 9.045241 9.079718 8.286939 7.365948 31 C 11.789945 12.620306 12.642759 11.881132 11.038018 32 H 4.729231 4.848761 5.041814 5.011858 4.815543 33 H 4.036449 5.143748 6.065114 6.030920 5.070605 34 H 1.079269 2.127079 3.392539 3.892157 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948716 4.855136 4.842917 3.902200 2.688040 37 H 7.290116 8.496613 9.169829 8.804050 7.668152 38 H 8.999373 10.108096 10.586736 10.078869 8.998284 39 H 11.063582 12.066982 12.379558 11.778188 10.786658 40 H 9.919652 10.634324 10.463408 9.584557 8.825387 41 H 7.519203 8.317540 8.238558 7.371680 6.491839 42 H 4.060298 5.003691 5.087461 4.185638 2.943757 43 H 4.395974 5.619328 6.096596 5.470389 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792431 3.598290 2.551850 1.467538 0.000000 26 C 6.004180 4.716136 3.012332 2.499826 1.397100 27 C 7.200493 5.971300 4.393824 3.765317 2.413226 28 C 7.394433 6.315386 5.204326 4.250429 2.783114 29 C 6.455593 5.537948 4.960781 3.745437 2.413816 30 C 5.092612 4.157582 3.789333 2.470633 1.398124 31 C 8.773063 7.727935 6.606959 5.678413 4.211122 32 H 6.503656 7.732524 9.807534 9.938759 11.272442 33 H 4.631630 5.287276 6.662880 7.261673 8.710586 34 H 3.879965 4.602662 6.243945 6.587561 7.955476 35 H 6.012230 7.084230 9.178128 8.922915 9.965464 36 H 1.080704 2.083065 4.441432 3.854081 4.912416 37 H 4.818310 3.473109 1.077488 2.232654 2.933936 38 H 6.183195 4.826872 2.704195 2.736410 2.159553 39 H 8.131416 6.855859 5.044654 4.638416 3.393148 40 H 6.937094 6.179307 5.903193 4.610612 3.394477 41 H 4.466056 3.771742 4.062183 2.659465 2.142663 42 H 2.683857 3.863076 6.046908 5.865849 7.061310 43 H 2.811375 3.521794 5.224711 5.426339 6.748050 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423533 13.663362 13.857824 12.841816 11.519271 33 H 9.571730 10.922361 11.468958 10.768541 9.397755 34 H 8.950861 10.230308 10.612001 9.794537 8.452739 35 H 11.205048 12.235165 12.155570 11.027887 9.879930 36 H 6.234439 7.305033 7.293900 6.206737 4.909737 37 H 2.874394 4.204696 5.250114 5.291917 4.306344 38 H 1.080104 2.124025 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256099 9.406229 9.520418 8.510183 7.224790 43 H 7.745612 8.999754 9.366539 8.566508 7.241160 31 32 33 34 35 31 C 0.000000 32 H 15.211905 0.000000 33 H 12.888570 4.154640 0.000000 34 H 11.997310 5.009409 3.572254 0.000000 35 H 13.365394 5.625237 7.019788 4.248423 0.000000 36 H 8.610300 6.655279 5.400993 4.512645 5.829792 37 H 6.580144 10.663071 7.284524 6.992197 10.106256 38 H 4.566832 12.441864 9.307474 8.857452 11.472555 39 H 2.665477 14.556780 11.644465 11.036674 13.196284 40 H 2.667042 13.167244 11.389164 10.313654 11.154572 41 H 4.582822 10.756416 8.957262 7.908346 9.025035 42 H 10.843714 4.579111 3.826538 4.525508 6.120839 43 H 10.742674 5.144391 2.779159 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585167 2.201497 0.000000 39 H 8.301856 4.644656 2.446031 0.000000 40 H 6.531426 6.313595 4.946141 4.292323 0.000000 41 H 4.104434 4.788717 4.288762 4.944385 2.472119 42 H 2.671297 7.015214 8.421322 10.333206 8.852944 43 H 3.371086 6.043237 7.693371 9.814030 9.103052 41 42 43 41 H 0.000000 42 H 6.493640 0.000000 43 H 6.735267 1.779717 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): 0.3356623 0.0584122 0.0556086 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 2821.9890744542 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 = 2821.9538843308 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2539. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2290 1624. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2710 1643. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.60D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001204 -0.000000260 -0.000000566 2 9 -0.000001743 0.000002885 0.000000623 3 9 0.000001051 -0.000000007 0.000000407 4 8 -0.000001624 0.000000080 -0.000000597 5 1 -0.000001770 0.000000691 -0.000000360 6 7 -0.000002455 -0.000000418 -0.000001142 7 7 -0.000000835 -0.000000636 -0.000000602 8 7 -0.000001248 -0.000000774 -0.000000839 9 7 0.000000617 -0.000000294 0.000000107 10 7 0.000003632 -0.000000761 0.000001045 11 6 -0.000001596 -0.000000451 -0.000000793 12 6 -0.000002153 -0.000000638 -0.000001128 13 6 -0.000000654 -0.000000953 -0.000000681 14 6 -0.000000686 -0.000000047 -0.000000316 15 6 -0.000000479 0.000000706 0.000000185 16 6 -0.000001207 0.000001489 0.000000210 17 6 -0.000001039 0.000002182 0.000000579 18 6 -0.000000157 0.000002182 0.000000919 19 6 0.000000554 0.000001558 0.000000852 20 6 0.000000355 0.000000710 0.000000491 21 6 0.000000028 -0.000000147 -0.000000066 22 6 -0.000000127 -0.000000233 -0.000000114 23 6 -0.000000611 -0.000000384 -0.000000440 24 6 0.000000367 -0.000000366 -0.000000042 25 6 0.000001026 -0.000000458 0.000000179 26 6 0.000000767 -0.000000607 0.000000032 27 6 0.000001424 -0.000000685 0.000000245 28 6 0.000002385 -0.000000622 0.000000642 29 6 0.000002674 -0.000000481 0.000000804 30 6 0.000001992 -0.000000406 0.000000577 31 6 0.000003078 -0.000000697 0.000000882 32 1 -0.000001541 -0.000000280 -0.000000713 33 1 -0.000002634 -0.000000717 -0.000001333 34 1 -0.000001932 0.000001506 -0.000000068 35 1 -0.000000033 0.000002817 0.000001255 36 1 0.000000757 -0.000000206 0.000000202 37 1 -0.000001023 -0.000000431 -0.000000600 38 1 0.000000031 -0.000000652 -0.000000269 39 1 0.000001226 -0.000000790 0.000000118 40 1 0.000003395 -0.000000429 0.000001110 41 1 0.000002198 -0.000000298 0.000000713 42 1 0.000000080 -0.000001184 -0.000000500 43 1 -0.000000886 -0.000001495 -0.000001008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003632 RMS 0.000001161 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 0.000000016 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 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 98 DE= -2.50D-11 DEPred=-5.53D-12 R= 4.52D+00 Trust test= 4.52D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00087 0.00333 0.00508 0.00614 0.00977 Eigenvalues --- 0.01171 0.01346 0.01516 0.01620 0.01840 Eigenvalues --- 0.01871 0.01885 0.01961 0.02085 0.02118 Eigenvalues --- 0.02120 0.02142 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02257 0.02279 Eigenvalues --- 0.02325 0.02377 0.02479 0.02500 0.02512 Eigenvalues --- 0.02726 0.02898 0.03809 0.04695 0.05420 Eigenvalues --- 0.05556 0.06425 0.06516 0.07174 0.07416 Eigenvalues --- 0.07960 0.08362 0.09123 0.11996 0.12717 Eigenvalues --- 0.14304 0.15748 0.15884 0.15943 0.15980 Eigenvalues --- 0.16004 0.16008 0.16016 0.16070 0.16098 Eigenvalues --- 0.16152 0.16743 0.19918 0.21458 0.22077 Eigenvalues --- 0.22714 0.23009 0.23082 0.23711 0.23817 Eigenvalues --- 0.23938 0.24330 0.24795 0.24918 0.25000 Eigenvalues --- 0.25191 0.25738 0.25873 0.26008 0.27132 Eigenvalues --- 0.28589 0.29764 0.33038 0.34131 0.34743 Eigenvalues --- 0.34925 0.35393 0.35536 0.35780 0.35861 Eigenvalues --- 0.35880 0.35930 0.35954 0.36121 0.36329 Eigenvalues --- 0.36449 0.36504 0.36834 0.38250 0.40960 Eigenvalues --- 0.41248 0.41335 0.42067 0.42448 0.42970 Eigenvalues --- 0.44022 0.45292 0.45737 0.46217 0.46292 Eigenvalues --- 0.46918 0.47159 0.47494 0.47726 0.50224 Eigenvalues --- 0.50409 0.52174 0.52268 0.52608 0.53490 Eigenvalues --- 0.53981 0.54864 0.56046 0.57538 0.57969 Eigenvalues --- 0.60873 0.67159 1.28870 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-6.26419583D-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= 8.65883721D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004334 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 3.33857 -0.00000 0.00000 -0.00000 -0.00000 3.33857 R2 3.16845 -0.00000 0.00000 0.00000 0.00000 3.16845 R3 2.54961 0.00000 0.00000 -0.00000 -0.00000 2.54961 R4 2.60348 0.00000 0.00000 -0.00000 -0.00000 2.60348 R5 1.82366 0.00000 0.00000 -0.00000 -0.00000 1.82366 R6 2.66043 0.00000 0.00000 -0.00000 -0.00000 2.66043 R7 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R8 2.49036 -0.00000 0.00000 -0.00000 -0.00000 2.49036 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48893 0.00000 0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 0.00000 0.00000 0.00000 0.00000 2.53972 R12 2.71945 0.00000 0.00000 -0.00000 -0.00000 2.71945 R13 2.53348 -0.00000 0.00000 -0.00000 -0.00000 2.53348 R14 2.51833 -0.00000 0.00000 0.00000 0.00000 2.51833 R15 2.19015 -0.00000 0.00000 0.00000 0.00000 2.19015 R16 2.03587 -0.00000 0.00000 -0.00000 -0.00000 2.03587 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92227 0.00000 0.00000 -0.00000 -0.00000 2.92227 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05588 0.00000 0.00000 -0.00000 -0.00000 2.05588 R21 2.93882 -0.00000 0.00000 0.00000 0.00000 2.93882 R22 2.78266 -0.00000 0.00000 0.00000 0.00000 2.78266 R23 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R24 2.62786 0.00000 0.00000 0.00000 0.00000 2.62786 R25 2.61310 0.00000 0.00000 -0.00000 -0.00000 2.61310 R26 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R27 2.63003 0.00000 0.00000 0.00000 0.00000 2.63003 R28 2.61775 0.00000 0.00000 0.00000 0.00000 2.61775 R29 2.05252 -0.00000 0.00000 -0.00000 -0.00000 2.05252 R30 2.58171 0.00000 0.00000 0.00000 0.00000 2.58171 R31 2.60113 -0.00000 0.00000 0.00000 0.00000 2.60113 R32 2.04223 -0.00000 0.00000 -0.00000 -0.00000 2.04223 R33 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R34 2.03616 -0.00000 0.00000 -0.00000 -0.00000 2.03616 R35 2.77325 0.00000 0.00000 0.00000 0.00000 2.77325 R36 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R37 2.64207 0.00000 0.00000 0.00000 0.00000 2.64207 R38 2.61230 0.00000 0.00000 -0.00000 -0.00000 2.61230 R39 2.04110 -0.00000 0.00000 -0.00000 -0.00000 2.04110 R40 2.64058 -0.00000 0.00000 -0.00000 -0.00000 2.64058 R41 2.04052 -0.00000 0.00000 0.00000 0.00000 2.04052 R42 2.64229 0.00000 0.00000 -0.00000 -0.00000 2.64229 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61004 0.00000 0.00000 -0.00000 -0.00000 2.61004 R45 2.04086 0.00000 0.00000 0.00000 0.00000 2.04086 R46 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 A1 1.55281 -0.00000 0.00000 0.00000 0.00000 1.55281 A2 1.90712 0.00000 0.00000 0.00000 0.00000 1.90712 A3 1.78887 -0.00000 0.00000 -0.00000 -0.00000 1.78887 A4 1.78510 -0.00000 0.00000 -0.00000 -0.00000 1.78510 A5 1.91589 0.00000 0.00000 -0.00000 -0.00000 1.91589 A6 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A7 2.25339 0.00000 0.00000 -0.00000 -0.00000 2.25339 A8 1.95723 -0.00000 0.00000 0.00000 0.00000 1.95723 A9 2.01034 0.00000 0.00000 0.00000 0.00000 2.01034 A10 2.15090 -0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 -0.00000 0.00000 -0.00000 -0.00000 2.12192 A12 1.92446 0.00000 0.00000 0.00000 0.00000 1.92446 A13 2.21970 -0.00000 0.00000 -0.00000 -0.00000 2.21970 A14 2.13902 -0.00000 0.00000 0.00000 0.00000 2.13902 A15 1.92989 0.00000 0.00000 -0.00000 -0.00000 1.92989 A16 1.87877 -0.00000 0.00000 0.00000 0.00000 1.87877 A17 1.91740 0.00000 0.00000 -0.00000 -0.00000 1.91740 A18 1.92798 -0.00000 0.00000 0.00000 0.00000 1.92798 A19 1.88826 0.00000 0.00000 -0.00000 -0.00000 1.88826 A20 1.92181 -0.00000 0.00000 0.00000 0.00000 1.92181 A21 1.83125 0.00000 0.00000 0.00000 0.00000 1.83126 A22 1.95281 -0.00000 0.00000 -0.00000 -0.00000 1.95281 A23 1.95658 0.00000 0.00000 0.00000 0.00000 1.95658 A24 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A25 1.94803 0.00000 0.00000 0.00000 0.00000 1.94803 A26 1.85764 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0.00000 0.00000 0.00000 2.09488 A64 2.09907 -0.00000 0.00000 -0.00000 -0.00000 2.09907 A65 2.09150 0.00000 0.00000 0.00000 0.00000 2.09150 A66 2.09262 -0.00000 0.00000 0.00000 0.00000 2.09262 A67 2.08761 0.00000 0.00000 0.00000 0.00000 2.08761 A68 2.09416 -0.00000 0.00000 -0.00000 -0.00000 2.09416 A69 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A70 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A71 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A73 3.14200 0.00000 0.00000 -0.00000 -0.00000 3.14200 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D1 -0.00594 0.00000 0.00000 0.00000 0.00000 -0.00594 D2 3.08046 0.00000 0.00000 0.00000 0.00000 3.08046 D3 0.00231 -0.00000 0.00000 0.00000 0.00000 0.00231 D4 3.13792 -0.00000 0.00000 0.00001 0.00001 3.13793 D5 -2.84931 -0.00000 0.00000 0.00000 0.00000 -2.84931 D6 -0.76889 0.00000 0.00000 0.00000 0.00000 -0.76888 D7 1.31659 -0.00000 0.00000 -0.00000 -0.00000 1.31659 D8 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0.00000 1.01622 D45 0.10711 -0.00000 0.00000 -0.00001 -0.00001 0.10710 D46 -3.02570 -0.00000 0.00000 -0.00000 -0.00000 -3.02571 D47 -1.94156 -0.00000 0.00000 -0.00001 -0.00001 -1.94156 D48 1.20882 -0.00000 0.00000 -0.00000 -0.00000 1.20882 D49 2.24751 -0.00000 0.00000 -0.00001 -0.00001 2.24751 D50 -0.88530 -0.00000 0.00000 -0.00000 -0.00000 -0.88530 D51 -3.08673 -0.00000 0.00000 -0.00000 -0.00000 -3.08673 D52 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D53 -0.02846 -0.00000 0.00000 0.00000 0.00000 -0.02846 D54 3.05321 0.00000 0.00000 -0.00000 -0.00000 3.05321 D55 0.03888 0.00000 0.00000 0.00000 0.00000 0.03888 D56 3.13427 0.00000 0.00000 0.00000 0.00000 3.13427 D57 -3.01772 -0.00000 0.00000 0.00000 0.00000 -3.01772 D58 0.07767 0.00000 0.00000 0.00000 0.00000 0.07767 D59 3.13592 0.00000 0.00000 0.00000 0.00000 3.13592 D60 -0.05089 -0.00000 0.00000 -0.00000 -0.00000 -0.05089 D61 0.05206 -0.00000 0.00000 0.00000 0.00000 0.05206 D62 -3.13475 -0.00000 0.00000 -0.00000 -0.00000 -3.13475 D63 -3.10158 0.00000 0.00000 -0.00000 -0.00000 -3.10158 D64 0.08206 0.00000 0.00000 0.00000 0.00000 0.08206 D65 0.08592 0.00000 0.00000 0.00000 0.00000 0.08592 D66 -3.01363 0.00000 0.00000 0.00000 0.00000 -3.01363 D67 -0.03782 -0.00000 0.00000 -0.00000 -0.00000 -0.03782 D68 3.05958 -0.00000 0.00000 -0.00000 -0.00000 3.05958 D69 3.05048 0.00000 0.00000 -0.00000 -0.00000 3.05048 D70 -0.04363 -0.00000 0.00000 -0.00000 -0.00000 -0.04363 D71 0.08517 -0.00000 0.00000 0.00000 0.00000 0.08518 D72 -3.11610 0.00000 0.00000 0.00001 0.00001 -3.11609 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01683 -0.00000 0.00000 0.00000 0.00000 0.01683 D75 0.00174 0.00000 0.00000 -0.00000 -0.00000 0.00174 D76 3.13365 -0.00000 0.00000 0.00000 0.00000 3.13365 D77 -3.13332 0.00000 0.00000 -0.00001 -0.00001 -3.13333 D78 -0.00141 -0.00000 0.00000 -0.00001 -0.00001 -0.00142 D79 -3.08870 -0.00000 0.00000 -0.00007 -0.00007 -3.08877 D80 0.05395 -0.00000 0.00000 -0.00006 -0.00006 0.05388 D81 0.06313 -0.00000 0.00000 -0.00007 -0.00007 0.06306 D82 -3.07741 -0.00000 0.00000 -0.00007 -0.00007 -3.07748 D83 -3.13849 0.00000 0.00000 0.00000 0.00000 -3.13849 D84 0.00762 -0.00000 0.00000 -0.00000 -0.00000 0.00762 D85 0.00205 0.00000 0.00000 -0.00000 -0.00000 0.00205 D86 -3.13503 -0.00000 0.00000 -0.00001 -0.00001 -3.13504 D87 3.13865 0.00000 0.00000 -0.00000 -0.00000 3.13865 D88 -0.00152 -0.00000 0.00000 -0.00000 -0.00000 -0.00152 D89 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D90 3.14110 -0.00000 0.00000 0.00000 0.00000 3.14110 D91 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13655 0.00000 0.00000 0.00001 0.00001 3.13655 D94 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00379 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14090 0.00000 0.00000 -0.00000 -0.00000 3.14090 D97 3.13939 0.00000 0.00000 0.00000 0.00000 3.13939 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00193 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D106 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000268 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-8.750924D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233004 5.345029 7.761935 2 9 0 -0.190515 7.364940 1.404132 3 9 0 2.984915 10.101591 4.850505 4 8 0 2.750467 5.900375 5.089311 5 1 0 1.807528 5.708599 5.015881 6 7 0 4.881588 6.221716 1.538574 7 7 0 4.823716 8.230837 2.567271 8 7 0 4.701908 7.230234 3.467399 9 7 0 1.897495 7.717777 8.766772 10 7 0 -0.126136 9.166923 15.928864 11 6 0 4.932416 7.573728 1.431005 12 6 0 4.726905 6.044488 2.835250 13 6 0 4.432872 7.515272 4.852064 14 6 0 2.936218 7.293472 5.171725 15 6 0 2.054724 8.057727 4.143427 16 6 0 1.276308 7.346424 3.231464 17 6 0 0.556273 8.057432 2.289057 18 6 0 0.540313 9.448875 2.264303 19 6 0 1.343748 10.158555 3.141669 20 6 0 2.091765 9.443496 4.033643 21 6 0 2.580975 7.822246 6.499324 22 6 0 2.227460 7.106035 7.620357 23 6 0 1.797241 5.503445 9.373221 24 6 0 1.660106 6.849269 9.749259 25 6 0 1.279791 7.324116 11.084755 26 6 0 1.086417 6.437878 12.147336 27 6 0 0.724742 6.907747 13.396079 28 6 0 0.552442 8.280028 13.595317 29 6 0 0.745454 9.175297 12.538757 30 6 0 1.106559 8.695448 11.294976 31 6 0 0.178035 8.769366 14.883563 32 1 0 5.059792 8.087043 0.492424 33 1 0 4.633001 5.108158 3.356883 34 1 0 1.257852 6.267779 3.199766 35 1 0 -0.142566 9.934009 1.572901 36 1 0 2.587625 8.896363 6.618275 37 1 0 1.651103 4.629204 9.985860 38 1 0 1.219997 5.374652 12.011947 39 1 0 0.576667 6.220009 14.215254 40 1 0 0.611406 10.235041 12.697905 41 1 0 1.257412 9.376964 10.471304 42 1 0 4.710499 8.546201 5.035048 43 1 0 5.017477 6.852216 5.486238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097544 0.000000 3 F 5.627315 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802503 4.447513 4.551040 0.965040 0.000000 6 N 6.820102 5.201083 5.442396 4.153633 4.669560 7 N 6.482608 5.219692 3.477652 4.011247 4.631929 8 N 5.300238 5.311405 3.620185 2.864829 3.618094 9 N 2.598499 7.661119 4.711920 4.189777 4.256063 10 N 9.320469 14.636226 11.544794 11.680800 11.610007 11 C 7.234266 5.127255 4.677160 4.576485 5.108323 12 C 5.566059 5.288924 4.853438 3.001311 3.659335 13 C 4.244611 5.769450 2.964055 2.344071 3.191134 14 C 3.316644 4.896562 2.826851 1.407840 1.951935 15 C 4.525937 3.608988 2.354272 2.456200 2.518071 16 C 5.044404 2.343300 3.623751 2.777732 2.479679 17 C 6.334110 1.349196 4.078959 4.160386 3.810280 18 C 7.066166 2.369977 3.618087 5.045522 4.813177 19 C 6.731097 3.630053 2.369978 4.889199 4.850760 20 C 5.542340 4.055062 1.377705 3.755266 3.872343 21 C 2.802119 5.818185 2.842039 2.389656 2.695613 22 C 1.766696 6.674960 4.149599 2.851902 2.985375 23 C 1.676672 8.421563 6.558084 4.406595 4.362179 24 C 2.557422 8.563402 6.027480 4.878976 4.871112 25 C 3.983282 9.791728 7.034749 6.335241 6.302352 26 C 4.662695 10.858472 8.382770 7.271430 7.204825 27 C 6.038255 12.035510 9.398716 8.609341 8.534524 28 C 6.742912 12.248035 9.257794 9.101989 9.044016 29 C 6.300936 11.319598 8.061168 8.380898 8.351028 30 C 4.997655 10.063868 6.858328 7.001796 6.988537 31 C 8.164960 13.557407 10.503126 10.525013 10.459192 32 H 8.267718 5.377581 5.230334 5.589800 6.057712 33 H 5.022010 5.672091 5.466394 2.678218 3.331081 34 H 4.755605 2.554570 4.517278 2.435830 1.978156 35 H 8.062642 2.575053 4.533422 6.083172 5.788874 36 H 3.747757 6.103328 2.176103 3.367521 3.652131 37 H 2.407666 9.193577 7.622200 5.176936 5.088246 38 H 4.369172 10.884692 8.760430 7.109263 7.028631 39 H 6.719700 12.885040 10.419446 9.386714 9.295430 40 H 7.134816 11.680320 8.199576 9.014190 8.996271 41 H 4.954691 9.399912 5.924756 6.578886 6.597058 42 H 4.880717 6.212799 2.330436 3.293185 4.059507 43 H 3.899192 6.636991 3.885087 2.490560 3.439893 6 7 8 9 10 6 N 0.000000 7 N 2.257905 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961774 6.874577 6.015462 0.000000 10 N 15.518762 14.279687 13.503662 7.582260 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781475 14.308890 13 C 3.585227 2.425917 1.439071 4.668413 12.091650 14 C 4.258275 3.350296 2.454870 3.766078 11.340365 15 C 4.259971 3.190855 2.854705 4.638491 12.036735 16 C 4.138706 3.715837 3.435681 5.582419 12.903682 17 C 4.758301 4.280017 4.388513 6.623823 13.701861 18 C 5.457829 4.463513 4.867102 6.864454 13.683708 19 C 5.530364 4.019479 4.467483 6.156770 12.909541 20 C 4.938456 3.329317 3.468719 5.041661 12.103381 21 C 5.697680 4.545094 3.747187 2.370522 9.902162 22 C 6.694363 5.791321 4.835843 1.340661 8.877948 23 C 8.450491 7.932161 6.804236 2.298064 7.752219 24 C 8.842348 7.968571 6.989955 1.332645 6.837375 25 C 10.262446 9.269794 8.351277 2.430962 5.370098 26 C 11.269245 10.438379 9.436150 3.704619 4.818498 27 C 12.583736 11.653979 10.700493 4.843757 3.498982 28 C 12.974714 11.826411 10.995220 5.043822 2.586985 29 C 12.117560 10.814563 10.085948 4.204692 3.500366 30 C 10.749770 9.497681 8.737525 2.823691 4.818168 31 C 14.377157 13.174347 12.375911 6.440304 1.158976 32 H 2.146073 2.093179 3.116517 8.865738 16.320039 33 H 2.146637 3.226606 2.126069 6.600001 14.041997 34 H 3.986620 4.119349 3.586011 5.788194 13.128229 35 H 6.246953 5.343550 5.862461 7.799058 14.376451 36 H 6.182181 4.674791 4.144177 2.545856 9.701791 37 H 9.183069 8.835875 7.652653 3.329590 7.685621 38 H 11.127277 10.504594 9.411493 4.059606 5.615660 39 H 13.387701 12.560110 11.556581 5.802917 3.480617 40 H 12.604439 11.153033 10.533913 4.841947 3.481945 41 H 10.143170 8.746764 8.094918 2.463339 5.634118 42 H 4.202122 2.490421 2.046795 4.746055 11.935391 43 H 4.000006 3.233961 2.078026 4.609272 11.868574 11 12 13 14 15 11 C 0.000000 12 C 2.086316 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249274 3.197754 1.546399 0.000000 15 C 3.984043 3.592354 2.540081 1.555157 0.000000 16 C 4.081721 3.709264 3.552288 2.553961 1.394116 17 C 4.485627 4.663094 4.678779 3.815436 2.384124 18 C 4.847796 5.426176 5.058393 4.340417 2.785649 19 C 4.741966 5.335279 4.410792 3.855618 2.433616 20 C 4.282412 4.464680 3.141439 2.575060 1.390604 21 C 5.592754 4.603355 2.497443 1.472522 2.425416 22 C 6.770790 5.501941 3.562971 2.556026 3.608960 23 C 8.786023 7.184756 5.606680 4.706808 5.825924 24 C 8.968066 7.606343 5.666949 4.772798 5.748169 25 C 10.324673 9.031854 6.987481 6.140735 7.022873 26 C 11.442098 10.006141 8.098181 7.267252 8.223386 27 C 12.700828 11.326678 9.333783 8.525222 9.418220 28 C 12.948109 11.755970 9.596200 8.809801 9.573113 29 C 11.978223 10.945865 8.685504 7.912893 8.569989 30 C 10.639236 9.576087 7.346311 6.542736 7.242261 31 C 14.317996 13.163549 10.968471 10.203217 10.926066 32 H 1.077335 3.125969 4.441443 5.199536 4.728754 33 H 3.142880 1.075933 2.840743 3.308825 3.995763 34 H 4.282107 3.495292 3.790394 2.785244 2.174722 35 H 5.598795 6.358746 6.126813 5.422442 3.867315 36 H 5.844243 5.198172 2.903765 2.187073 2.666865 37 H 9.624073 7.911688 6.513331 5.650287 6.786140 38 H 11.426912 9.846768 8.134417 7.308620 8.355194 39 H 13.573582 12.114444 10.208689 9.407721 10.344252 40 H 12.357052 11.479113 9.141004 8.408387 8.944437 41 H 9.923927 9.025082 6.717537 5.936739 6.512919 42 H 3.739529 3.331358 1.083224 2.176254 2.843718 43 H 4.119797 2.786502 1.087926 2.150642 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550700 4.677723 4.974497 4.273514 2.991214 22 C 4.497205 5.667521 6.084626 5.491582 4.283299 23 C 6.433438 7.632054 8.226967 7.791531 6.642427 24 C 6.547986 7.637587 8.002278 7.396736 6.291630 25 C 7.853323 8.855820 9.102846 8.433905 7.407378 26 C 8.964055 10.004483 10.345949 9.747394 8.710710 27 C 10.189016 11.167637 11.419622 10.775150 9.795610 28 C 10.430966 11.308452 11.391147 10.650530 9.754423 29 C 9.500120 10.312215 10.280142 9.467313 8.615187 30 C 8.177340 9.045245 9.079721 8.286939 7.365945 31 C 11.789927 12.620282 12.642733 11.881111 11.038006 32 H 4.729229 4.848758 5.041809 5.011851 4.815536 33 H 4.036453 5.143753 6.065117 6.030922 5.070606 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948715 4.855134 4.842915 3.902198 2.688039 37 H 7.290104 8.496598 9.169815 8.804041 7.668146 38 H 8.999329 10.108038 10.586681 10.078833 8.998266 39 H 11.063541 12.066927 12.379503 11.778151 10.786639 40 H 9.919662 10.634338 10.463420 9.584562 8.825386 41 H 7.519224 8.317568 8.238584 7.371695 6.491845 42 H 4.060301 5.003695 5.087464 4.185640 2.943759 43 H 4.395974 5.619329 6.096597 5.470390 4.169479 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515219 2.218117 1.404084 0.000000 25 C 4.792430 3.598290 2.551852 1.467539 0.000000 26 C 6.004183 4.716137 3.012333 2.499827 1.397100 27 C 7.200495 5.971302 4.393825 3.765318 2.413226 28 C 7.394432 6.315386 5.204328 4.250430 2.783114 29 C 6.455589 5.537946 4.960783 3.745437 2.413816 30 C 5.092608 4.157580 3.789335 2.470634 1.398124 31 C 8.773062 7.727935 6.606961 5.678414 4.211123 32 H 6.503653 7.732523 9.807537 9.938760 11.272442 33 H 4.631633 5.287282 6.662891 7.261684 8.710597 34 H 3.879963 4.602656 6.243933 6.587549 7.955463 35 H 6.012226 7.084221 9.178112 8.922896 9.965441 36 H 1.080704 2.083065 4.441433 3.854082 4.912416 37 H 4.818310 3.473108 1.077488 2.232655 2.933939 38 H 6.183202 4.826876 2.704195 2.736411 2.159554 39 H 8.131419 6.855860 5.044655 4.638417 3.393149 40 H 6.937087 6.179305 5.903196 4.610612 3.394477 41 H 4.466048 3.771739 4.062185 2.659465 2.142663 42 H 2.683857 3.863080 6.046915 5.865856 7.061318 43 H 2.811378 3.521801 5.224724 5.426353 6.748065 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785012 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423543 13.663371 13.857823 12.841805 11.519259 33 H 9.571755 10.922384 11.468970 10.768541 9.397753 34 H 8.950829 10.230277 10.611986 9.794538 8.452744 35 H 11.204999 12.235114 12.155541 11.027884 9.879933 36 H 6.234443 7.305036 7.293898 6.206730 4.909730 37 H 2.874396 4.204699 5.250120 5.291923 4.306350 38 H 1.080104 2.124024 3.375485 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387705 3.864593 3.385219 2.139423 1.079656 42 H 8.256127 9.406255 9.520425 8.510170 7.224774 43 H 7.745653 8.999791 9.366555 8.566500 7.241147 31 32 33 34 35 31 C 0.000000 32 H 15.211903 0.000000 33 H 12.888581 4.154639 0.000000 34 H 11.997294 5.009408 3.572260 0.000000 35 H 13.365362 5.625233 7.019791 4.248423 0.000000 36 H 8.610298 6.655274 5.400995 4.512644 5.829790 37 H 6.580150 10.663073 7.284535 6.992184 10.106239 38 H 4.566831 12.441885 9.307511 8.857406 11.472488 39 H 2.665477 14.556795 11.644496 11.036633 13.196218 40 H 2.667042 13.167225 11.389155 10.313666 11.154587 41 H 4.582822 10.756395 8.957249 7.908369 9.025066 42 H 10.843721 4.579112 3.826537 4.525510 6.120842 43 H 10.742690 5.144391 2.779157 4.438953 7.172008 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585176 2.201494 0.000000 39 H 8.301861 4.644658 2.446030 0.000000 40 H 6.531416 6.313602 4.946140 4.292323 0.000000 41 H 4.104421 4.788724 4.288762 4.944385 2.472119 42 H 2.671295 7.015220 8.421369 10.333243 8.852916 43 H 3.371087 6.043249 7.693434 9.814082 9.103027 41 42 43 41 H 0.000000 42 H 6.493601 0.000000 43 H 6.735230 1.779717 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): 0.3356618 0.0584123 0.0556087 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 2821.9893985523 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 = 2821.9542084262 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= 0.000065 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1752. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 3070 3047. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1752. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2959 850. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.63D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001235 -0.000000238 -0.000000572 2 9 -0.000001729 0.000002889 0.000000613 3 9 0.000000999 -0.000000052 0.000000362 4 8 -0.000001596 0.000000021 -0.000000587 5 1 -0.000001759 0.000000722 -0.000000349 6 7 -0.000002397 -0.000000409 -0.000001162 7 7 -0.000000852 -0.000000669 -0.000000626 8 7 -0.000001223 -0.000000859 -0.000000871 9 7 0.000000640 -0.000000286 0.000000060 10 7 0.000003651 -0.000000757 0.000001059 11 6 -0.000001602 -0.000000371 -0.000000847 12 6 -0.000002219 -0.000000622 -0.000001025 13 6 -0.000000677 -0.000000975 -0.000000605 14 6 -0.000000723 -0.000000039 -0.000000234 15 6 -0.000000468 0.000000769 0.000000147 16 6 -0.000001248 0.000001514 0.000000140 17 6 -0.000001052 0.000002237 0.000000580 18 6 -0.000000125 0.000002178 0.000000965 19 6 0.000000591 0.000001363 0.000000917 20 6 0.000000386 0.000000858 0.000000446 21 6 0.000000049 -0.000000234 -0.000000151 22 6 -0.000000069 -0.000000190 -0.000000111 23 6 -0.000000628 -0.000000363 -0.000000435 24 6 0.000000275 -0.000000407 0.000000046 25 6 0.000001062 -0.000000446 0.000000190 26 6 0.000000786 -0.000000608 -0.000000012 27 6 0.000001453 -0.000000648 0.000000271 28 6 0.000002406 -0.000000646 0.000000595 29 6 0.000002630 -0.000000466 0.000000822 30 6 0.000001993 -0.000000447 0.000000563 31 6 0.000003035 -0.000000688 0.000000897 32 1 -0.000001530 -0.000000281 -0.000000731 33 1 -0.000002651 -0.000000716 -0.000001321 34 1 -0.000001938 0.000001508 -0.000000050 35 1 -0.000000042 0.000002819 0.000001241 36 1 0.000000758 -0.000000180 0.000000210 37 1 -0.000001022 -0.000000443 -0.000000567 38 1 0.000000066 -0.000000669 -0.000000289 39 1 0.000001239 -0.000000790 0.000000127 40 1 0.000003382 -0.000000440 0.000001107 41 1 0.000002175 -0.000000292 0.000000699 42 1 0.000000084 -0.000001165 -0.000000505 43 1 -0.000000873 -0.000001482 -0.000001009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003651 RMS 0.000001160 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 0.000000026 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 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 99 DE= -9.55D-12 DEPred=-8.75D-12 R= 1.09D+00 Trust test= 1.09D+00 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00088 0.00352 0.00512 0.00611 0.00968 Eigenvalues --- 0.01172 0.01346 0.01510 0.01620 0.01839 Eigenvalues --- 0.01872 0.01880 0.01968 0.02083 0.02118 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02232 0.02253 0.02257 0.02279 Eigenvalues --- 0.02323 0.02380 0.02478 0.02499 0.02511 Eigenvalues --- 0.02726 0.02900 0.03806 0.04691 0.05417 Eigenvalues --- 0.05555 0.06430 0.06508 0.07172 0.07385 Eigenvalues --- 0.07957 0.08359 0.09117 0.11949 0.12702 Eigenvalues --- 0.14205 0.15746 0.15872 0.15940 0.15978 Eigenvalues --- 0.16004 0.16008 0.16016 0.16069 0.16095 Eigenvalues --- 0.16153 0.16737 0.19943 0.21412 0.22073 Eigenvalues --- 0.22712 0.23009 0.23077 0.23712 0.23816 Eigenvalues --- 0.23925 0.24315 0.24794 0.24914 0.24998 Eigenvalues --- 0.25190 0.25733 0.25871 0.26000 0.27136 Eigenvalues --- 0.28587 0.29764 0.33032 0.34093 0.34733 Eigenvalues --- 0.34926 0.35394 0.35534 0.35779 0.35861 Eigenvalues --- 0.35880 0.35929 0.35955 0.36117 0.36329 Eigenvalues --- 0.36447 0.36503 0.36835 0.38249 0.40957 Eigenvalues --- 0.41258 0.41316 0.41982 0.42389 0.42969 Eigenvalues --- 0.44005 0.45280 0.45718 0.46212 0.46291 Eigenvalues --- 0.46919 0.47160 0.47494 0.47723 0.50232 Eigenvalues --- 0.50400 0.52105 0.52237 0.52601 0.53484 Eigenvalues --- 0.54000 0.54841 0.56032 0.57540 0.57963 Eigenvalues --- 0.60877 0.67122 1.28868 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-1.13699549D-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= 8.83653538D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004956 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 3.33857 -0.00000 0.00000 0.00000 0.00000 3.33857 R2 3.16845 -0.00000 0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 0.00000 0.00000 0.00000 0.00000 2.54961 R4 2.60348 -0.00000 0.00000 0.00000 0.00000 2.60348 R5 1.82366 -0.00000 0.00000 0.00000 0.00000 1.82366 R6 2.66043 0.00000 0.00000 0.00000 0.00000 2.66043 R7 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R8 2.49036 0.00000 0.00000 0.00000 0.00000 2.49036 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48893 -0.00000 0.00000 0.00000 0.00000 2.48893 R11 2.53972 -0.00000 0.00000 -0.00000 -0.00000 2.53972 R12 2.71945 0.00000 0.00000 0.00000 0.00000 2.71945 R13 2.53348 -0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.51833 0.00000 0.00000 -0.00000 -0.00000 2.51833 R15 2.19015 0.00000 0.00000 -0.00000 -0.00000 2.19015 R16 2.03587 0.00000 0.00000 0.00000 0.00000 2.03587 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92227 -0.00000 0.00000 0.00000 0.00000 2.92227 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05588 0.00000 0.00000 0.00000 0.00000 2.05588 R21 2.93882 0.00000 0.00000 -0.00000 -0.00000 2.93882 R22 2.78266 -0.00000 0.00000 -0.00000 -0.00000 2.78266 R23 2.63450 0.00000 0.00000 -0.00000 -0.00000 2.63450 R24 2.62786 -0.00000 0.00000 -0.00000 -0.00000 2.62786 R25 2.61310 0.00000 0.00000 0.00000 0.00000 2.61310 R26 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R27 2.63003 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R28 2.61775 -0.00000 0.00000 -0.00000 -0.00000 2.61775 R29 2.05252 0.00000 0.00000 0.00000 0.00000 2.05252 R30 2.58171 -0.00000 0.00000 -0.00000 -0.00000 2.58171 R31 2.60113 0.00000 0.00000 -0.00000 -0.00000 2.60113 R32 2.04223 0.00000 0.00000 0.00000 0.00000 2.04223 R33 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R34 2.03616 0.00000 0.00000 0.00000 0.00000 2.03616 R35 2.77325 -0.00000 0.00000 -0.00000 -0.00000 2.77325 R36 2.64014 -0.00000 0.00000 -0.00000 -0.00000 2.64014 R37 2.64207 -0.00000 0.00000 -0.00000 -0.00000 2.64207 R38 2.61230 0.00000 0.00000 0.00000 0.00000 2.61230 R39 2.04110 0.00000 0.00000 0.00000 0.00000 2.04110 R40 2.64058 -0.00000 0.00000 0.00000 0.00000 2.64058 R41 2.04052 0.00000 0.00000 -0.00000 -0.00000 2.04052 R42 2.64229 -0.00000 0.00000 0.00000 0.00000 2.64229 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R45 2.04086 -0.00000 0.00000 -0.00000 -0.00000 2.04086 R46 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 A1 1.55281 0.00000 0.00000 -0.00000 -0.00000 1.55281 A2 1.90712 -0.00000 0.00000 -0.00000 -0.00000 1.90712 A3 1.78887 0.00000 0.00000 0.00000 0.00000 1.78887 A4 1.78510 0.00000 0.00000 0.00000 0.00000 1.78510 A5 1.91589 0.00000 0.00000 0.00000 0.00000 1.91589 A6 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A7 2.25339 -0.00000 0.00000 0.00000 0.00000 2.25339 A8 1.95723 -0.00000 0.00000 -0.00000 -0.00000 1.95723 A9 2.01034 -0.00000 0.00000 -0.00000 -0.00000 2.01034 A10 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 0.00000 0.00000 0.00000 0.00000 2.12192 A12 1.92446 -0.00000 0.00000 -0.00000 -0.00000 1.92446 A13 2.21970 0.00000 0.00000 0.00000 0.00000 2.21970 A14 2.13902 -0.00000 0.00000 -0.00000 -0.00000 2.13902 A15 1.92989 -0.00000 0.00000 0.00000 0.00000 1.92989 A16 1.87877 0.00000 0.00000 -0.00000 -0.00000 1.87877 A17 1.91740 -0.00000 0.00000 0.00000 0.00000 1.91740 A18 1.92798 0.00000 0.00000 -0.00000 -0.00000 1.92798 A19 1.88826 0.00000 0.00000 0.00000 0.00000 1.88826 A20 1.92181 -0.00000 0.00000 -0.00000 -0.00000 1.92181 A21 1.83126 -0.00000 0.00000 -0.00000 -0.00000 1.83125 A22 1.95281 0.00000 0.00000 0.00000 0.00000 1.95281 A23 1.95658 -0.00000 0.00000 -0.00000 -0.00000 1.95658 A24 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A25 1.94803 -0.00000 0.00000 -0.00000 -0.00000 1.94803 A26 1.85764 0.00000 0.00000 0.00000 0.00000 1.85764 A27 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A28 2.12566 -0.00000 0.00000 -0.00000 -0.00000 2.12566 A29 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 A30 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 A31 2.13967 -0.00000 0.00000 -0.00000 -0.00000 2.13967 A32 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A33 2.06157 0.00000 0.00000 0.00000 0.00000 2.06157 A34 2.08879 0.00000 0.00000 0.00000 0.00000 2.08879 A35 2.13195 -0.00000 0.00000 -0.00000 -0.00000 2.13195 A36 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A37 2.05453 -0.00000 0.00000 0.00000 0.00000 2.05453 A38 2.14004 0.00000 0.00000 0.00000 0.00000 2.14004 A39 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 A40 2.03362 -0.00000 0.00000 0.00000 0.00000 2.03362 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.16342 -0.00000 0.00000 -0.00000 -0.00000 2.16342 A43 2.22609 -0.00000 0.00000 -0.00000 -0.00000 2.22609 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01429 0.00000 0.00000 -0.00000 -0.00000 2.01429 A46 1.96825 -0.00000 0.00000 0.00000 0.00000 1.96825 A47 2.19335 -0.00000 0.00000 -0.00000 -0.00000 2.19335 A48 2.12024 0.00000 0.00000 -0.00000 -0.00000 2.12024 A49 1.95338 0.00000 0.00000 -0.00000 -0.00000 1.95338 A50 2.10017 0.00000 0.00000 0.00000 0.00000 2.10018 A51 2.22961 -0.00000 0.00000 -0.00000 -0.00000 2.22961 A52 1.99306 -0.00000 0.00000 0.00000 0.00000 1.99307 A53 2.10157 0.00000 0.00000 0.00000 0.00000 2.10157 A54 2.18851 -0.00000 0.00000 -0.00000 -0.00000 2.18851 A55 2.12087 -0.00000 0.00000 -0.00000 -0.00000 2.12087 A56 2.07865 0.00000 0.00000 0.00000 0.00000 2.07865 A57 2.08366 0.00000 0.00000 0.00000 0.00000 2.08366 A58 2.10324 -0.00000 0.00000 -0.00000 -0.00000 2.10324 A59 2.10828 -0.00000 0.00000 -0.00000 -0.00000 2.10828 A60 2.07165 0.00000 0.00000 0.00000 0.00000 2.07166 A61 2.08848 -0.00000 0.00000 -0.00000 -0.00000 2.08848 A62 2.09983 0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09488 0.00000 0.00000 -0.00000 -0.00000 2.09488 A64 2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A65 2.09150 -0.00000 0.00000 -0.00000 -0.00000 2.09150 A66 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A67 2.08761 -0.00000 0.00000 -0.00000 -0.00000 2.08761 A68 2.09416 0.00000 0.00000 0.00000 0.00000 2.09416 A69 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A70 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A71 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A72 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A73 3.14200 0.00000 0.00000 0.00000 0.00000 3.14200 A74 3.14125 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00594 -0.00000 0.00000 -0.00000 -0.00000 -0.00594 D2 3.08046 -0.00000 0.00000 -0.00000 -0.00000 3.08046 D3 0.00231 0.00000 0.00000 -0.00000 -0.00000 0.00231 D4 3.13793 0.00000 0.00000 -0.00001 -0.00001 3.13792 D5 -2.84931 -0.00000 0.00000 -0.00000 -0.00000 -2.84931 D6 -0.76888 -0.00000 0.00000 -0.00000 -0.00000 -0.76889 D7 1.31659 0.00000 0.00000 0.00000 0.00000 1.31659 D8 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D9 3.13666 0.00000 0.00000 0.00000 0.00000 3.13666 D10 -0.01124 -0.00000 0.00000 -0.00000 -0.00000 -0.01124 D11 3.13337 -0.00000 0.00000 -0.00000 -0.00000 3.13337 D12 -0.01275 -0.00000 0.00000 -0.00000 -0.00000 -0.01275 D13 -3.04142 -0.00000 0.00000 -0.00000 -0.00000 -3.04142 D14 0.00595 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12773 0.00000 0.00000 0.00000 0.00000 -3.12773 D16 0.01588 0.00000 0.00000 0.00000 0.00000 0.01589 D17 -3.12856 0.00000 0.00000 0.00000 0.00000 -3.12856 D18 3.03232 0.00000 0.00000 0.00000 0.00000 3.03233 D19 -0.11212 0.00000 0.00000 0.00000 0.00000 -0.11212 D20 1.76021 0.00000 0.00000 0.00000 0.00000 1.76021 D21 -0.34729 0.00000 0.00000 0.00000 0.00000 -0.34728 D22 -2.43999 0.00000 0.00000 0.00000 0.00000 -2.43999 D23 -1.24429 0.00000 0.00000 0.00000 0.00000 -1.24429 D24 2.93140 0.00000 0.00000 0.00000 0.00000 2.93140 D25 0.83869 0.00000 0.00000 0.00000 0.00000 0.83870 D26 0.00803 0.00000 0.00000 0.00000 0.00000 0.00804 D27 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1.01621 D45 0.10710 0.00000 0.00000 0.00001 0.00001 0.10711 D46 -3.02571 -0.00000 0.00000 0.00000 0.00000 -3.02570 D47 -1.94156 0.00000 0.00000 0.00001 0.00001 -1.94156 D48 1.20882 0.00000 0.00000 0.00000 0.00000 1.20882 D49 2.24751 0.00000 0.00000 0.00001 0.00001 2.24751 D50 -0.88530 0.00000 0.00000 0.00000 0.00000 -0.88530 D51 -3.08673 0.00000 0.00000 0.00000 0.00000 -3.08673 D52 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D53 -0.02846 -0.00000 0.00000 -0.00000 -0.00000 -0.02846 D54 3.05321 0.00000 0.00000 0.00000 0.00000 3.05321 D55 0.03888 -0.00000 0.00000 -0.00000 -0.00000 0.03888 D56 3.13427 0.00000 0.00000 -0.00000 -0.00000 3.13427 D57 -3.01772 -0.00000 0.00000 -0.00000 -0.00000 -3.01772 D58 0.07767 0.00000 0.00000 -0.00000 -0.00000 0.07767 D59 3.13592 -0.00000 0.00000 -0.00000 -0.00000 3.13592 D60 -0.05089 -0.00000 0.00000 0.00000 0.00000 -0.05089 D61 0.05206 -0.00000 0.00000 -0.00000 -0.00000 0.05206 D62 -3.13475 -0.00000 0.00000 0.00000 0.00000 -3.13475 D63 -3.10158 0.00000 0.00000 0.00000 0.00000 -3.10158 D64 0.08206 0.00000 0.00000 -0.00000 -0.00000 0.08206 D65 0.08592 0.00000 0.00000 -0.00000 -0.00000 0.08591 D66 -3.01363 0.00000 0.00000 -0.00000 -0.00000 -3.01363 D67 -0.03782 -0.00000 0.00000 0.00000 0.00000 -0.03782 D68 3.05958 0.00000 0.00000 0.00000 0.00000 3.05958 D69 3.05048 0.00000 0.00000 0.00000 0.00000 3.05048 D70 -0.04363 -0.00000 0.00000 0.00000 0.00000 -0.04363 D71 0.08518 0.00000 0.00000 -0.00000 -0.00000 0.08517 D72 -3.11609 -0.00000 0.00000 -0.00001 -0.00001 -3.11610 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01683 0.00000 0.00000 -0.00000 -0.00000 0.01683 D75 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00174 D76 3.13365 0.00000 0.00000 -0.00000 -0.00000 3.13365 D77 -3.13333 -0.00000 0.00000 0.00001 0.00001 -3.13332 D78 -0.00142 0.00000 0.00000 0.00001 0.00001 -0.00141 D79 -3.08877 0.00000 0.00000 0.00008 0.00008 -3.08869 D80 0.05388 0.00000 0.00000 0.00007 0.00007 0.05396 D81 0.06306 0.00000 0.00000 0.00008 0.00008 0.06314 D82 -3.07748 0.00000 0.00000 0.00008 0.00008 -3.07740 D83 -3.13849 -0.00000 0.00000 -0.00000 -0.00000 -3.13849 D84 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D85 0.00205 -0.00000 0.00000 0.00000 0.00000 0.00205 D86 -3.13504 0.00000 0.00000 0.00001 0.00001 -3.13503 D87 3.13865 -0.00000 0.00000 0.00000 0.00000 3.13865 D88 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D89 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D90 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D91 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13655 -0.00000 0.00000 -0.00001 -0.00001 3.13654 D94 -0.00379 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D97 3.13939 -0.00000 0.00000 -0.00000 -0.00000 3.13939 D98 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D106 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000307 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-1.228361D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232971 5.345030 7.761929 2 9 0 -0.190498 7.364975 1.404105 3 9 0 2.984928 10.101591 4.850511 4 8 0 2.750439 5.900376 5.089306 5 1 0 1.807499 5.708609 5.015872 6 7 0 4.881588 6.221696 1.538586 7 7 0 4.823732 8.230818 2.567282 8 7 0 4.701904 7.230216 3.467409 9 7 0 1.897483 7.717779 8.766771 10 7 0 -0.126108 9.166915 15.928877 11 6 0 4.932433 7.573708 1.431017 12 6 0 4.726892 6.044470 2.835260 13 6 0 4.432862 7.515258 4.852072 14 6 0 2.936204 7.293471 5.171723 15 6 0 2.054724 8.057736 4.143420 16 6 0 1.276310 7.346443 3.231450 17 6 0 0.556289 8.057459 2.289037 18 6 0 0.540343 9.448902 2.264286 19 6 0 1.343776 10.158573 3.141660 20 6 0 2.091779 9.443505 4.033640 21 6 0 2.580960 7.822247 6.499323 22 6 0 2.227440 7.106036 7.620354 23 6 0 1.797216 5.503447 9.373217 24 6 0 1.660093 6.849270 9.749258 25 6 0 1.279787 7.324117 11.084757 26 6 0 1.086501 6.437883 12.147358 27 6 0 0.724835 6.907750 13.396104 28 6 0 0.552454 8.280024 13.595324 29 6 0 0.745377 9.175288 12.538744 30 6 0 1.106475 8.695440 11.294959 31 6 0 0.178055 8.769360 14.883573 32 1 0 5.059824 8.087021 0.492437 33 1 0 4.632972 5.108141 3.356892 34 1 0 1.257843 6.267798 3.199749 35 1 0 -0.142525 9.934043 1.572878 36 1 0 2.587616 8.896363 6.618275 37 1 0 1.651067 4.629207 9.985855 38 1 0 1.220150 5.374664 12.011982 39 1 0 0.576829 6.220016 14.215295 40 1 0 0.611267 10.235026 12.697878 41 1 0 1.257261 9.376953 10.471272 42 1 0 4.710497 8.546184 5.035057 43 1 0 5.017457 6.852197 5.486250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097556 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214524 0.000000 5 H 2.802507 4.447516 4.551040 0.965040 0.000000 6 N 6.820096 5.201079 5.442403 4.153632 4.669561 7 N 6.482605 5.219690 3.477661 4.011248 4.631931 8 N 5.300232 5.311401 3.620189 2.864829 3.618094 9 N 2.598499 7.661135 4.711920 4.189777 4.256067 10 N 9.320467 14.636261 11.544798 11.680800 11.610013 11 C 7.234262 5.127253 4.677168 4.576486 5.108326 12 C 5.566051 5.288919 4.853442 3.001308 3.659334 13 C 4.244605 5.769447 2.964057 2.344071 3.191134 14 C 3.316644 4.896562 2.826851 1.407841 1.951935 15 C 4.525942 3.608988 2.354272 2.456200 2.518072 16 C 5.044412 2.343300 3.623751 2.777732 2.479682 17 C 6.334120 1.349196 4.078959 4.160386 3.810282 18 C 7.066175 2.369977 3.618088 5.045523 4.813179 19 C 6.731103 3.630053 2.369978 4.889199 4.850761 20 C 5.542344 4.055062 1.377705 3.755267 3.872343 21 C 2.802119 5.818189 2.842038 2.389656 2.695613 22 C 1.766697 6.674970 4.149598 2.851902 2.985378 23 C 1.676672 8.421582 6.558084 4.406595 4.362185 24 C 2.557422 8.563423 6.027479 4.878976 4.871117 25 C 3.983281 9.791753 7.034749 6.335241 6.302357 26 C 4.662693 10.858531 8.382765 7.271430 7.204844 27 C 6.038253 12.035569 9.398713 8.609341 8.534541 28 C 6.742910 12.248066 9.257797 9.101989 9.044021 29 C 6.300934 11.319597 8.061176 8.380897 8.351022 30 C 4.997654 10.063860 6.858335 7.001795 6.988529 31 C 8.164958 13.557441 10.503129 10.525013 10.459198 32 H 8.267716 5.377580 5.230343 5.589802 6.057716 33 H 5.021999 5.672084 5.466396 2.678213 3.331077 34 H 4.755613 2.554570 4.517278 2.435830 1.978159 35 H 8.062653 2.575053 4.533422 6.083172 5.788877 36 H 3.747757 6.103330 2.176102 3.367520 3.652130 37 H 2.407667 9.193597 7.622200 5.176937 5.088252 38 H 4.369169 10.884775 8.760420 7.109262 7.028660 39 H 6.719698 12.885120 10.419441 9.386715 9.295454 40 H 7.134815 11.680297 8.199588 9.014189 8.996257 41 H 4.954690 9.399871 5.924769 6.578884 6.597037 42 H 4.880712 6.212795 2.330436 3.293185 4.059507 43 H 3.899183 6.636990 3.885087 2.490561 3.439895 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961772 6.874577 6.015458 0.000000 10 N 15.518757 14.279686 13.503655 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781470 14.308881 13 C 3.585227 2.425917 1.439071 4.668407 12.091641 14 C 4.258276 3.350298 2.454871 3.766078 11.340366 15 C 4.259972 3.190858 2.854705 4.638498 12.036748 16 C 4.138705 3.715837 3.435678 5.582430 12.903703 17 C 4.758300 4.280017 4.388510 6.623837 13.701890 18 C 5.457830 4.463514 4.867100 6.864468 13.683740 19 C 5.530367 4.019483 4.467484 6.156780 12.909565 20 C 4.938460 3.329322 3.468720 5.041668 12.103396 21 C 5.697680 4.545096 3.747187 2.370522 9.902164 22 C 6.694361 5.791321 4.835840 1.340661 8.877949 23 C 8.450484 7.932156 6.804228 2.298064 7.752216 24 C 8.842342 7.968567 6.989948 1.332645 6.837374 25 C 10.262440 9.269791 8.351269 2.430962 5.370098 26 C 11.269226 10.438360 9.436125 3.704618 4.818498 27 C 12.583720 11.653963 10.700470 4.843756 3.498982 28 C 12.974709 11.826409 10.995213 5.043823 2.586985 29 C 12.117567 10.814576 10.085957 4.204695 3.500366 30 C 10.749777 9.497696 8.737536 2.823695 4.818168 31 C 14.377152 13.174345 12.375904 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865740 16.320041 33 H 2.146638 3.226606 2.126069 6.599993 14.041984 34 H 3.986617 4.119347 3.586007 5.788205 13.128248 35 H 6.246952 5.343550 5.862459 7.799074 14.376490 36 H 6.182183 4.674795 4.144179 2.545855 9.701794 37 H 9.183063 8.835872 7.652646 3.329589 7.685614 38 H 11.127247 10.504560 9.411452 4.059602 5.615661 39 H 13.387677 12.560084 11.556548 5.802916 3.480617 40 H 12.604454 11.153057 10.533934 4.841951 3.481944 41 H 10.143188 8.746794 8.094946 2.463344 5.634118 42 H 4.202122 2.490420 2.046795 4.746050 11.935383 43 H 4.000006 3.233960 2.078026 4.609261 11.868557 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249277 3.197754 1.546400 0.000000 15 C 3.984046 3.592354 2.540080 1.555157 0.000000 16 C 4.081721 3.709261 3.552286 2.553961 1.394116 17 C 4.485628 4.663091 4.678777 3.815436 2.384124 18 C 4.847798 5.426174 5.058391 4.340417 2.785649 19 C 4.741971 5.335279 4.410791 3.855618 2.433616 20 C 4.282418 4.464681 3.141439 2.575060 1.390604 21 C 5.592756 4.603354 2.497442 1.472522 2.425418 22 C 6.770790 5.501936 3.562966 2.556026 3.608965 23 C 8.786018 7.184747 5.606671 4.706807 5.825932 24 C 8.968063 7.606334 5.666940 4.772797 5.748177 25 C 10.324670 9.031845 6.987472 6.140734 7.022882 26 C 11.442083 10.006117 8.098151 7.267249 8.223405 27 C 12.700815 11.326656 9.333756 8.525220 9.418239 28 C 12.948107 11.755961 9.596191 8.809802 9.573125 29 C 11.978234 10.945870 8.685514 7.912897 8.569992 30 C 10.639248 9.576094 7.346324 6.542740 7.242261 31 C 14.317995 13.163540 10.968462 10.203218 10.926078 32 H 1.077335 3.125969 4.441443 5.199539 4.728759 33 H 3.142880 1.075933 2.840743 3.308822 3.995760 34 H 4.282106 3.495286 3.790392 2.785243 2.174722 35 H 5.598796 6.358743 6.126811 5.422442 3.867315 36 H 5.844248 5.198172 2.903765 2.187073 2.666866 37 H 9.624069 7.911679 6.513324 5.650287 6.786147 38 H 11.426884 9.846731 8.134370 7.308612 8.355218 39 H 13.573560 12.114414 10.208652 9.407717 10.344276 40 H 12.357073 11.479127 9.141028 8.408393 8.944434 41 H 9.923950 9.025101 6.717570 5.936746 6.512909 42 H 3.739528 3.331359 1.083224 2.176254 2.843717 43 H 4.119797 2.786503 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550703 4.677726 4.974501 4.273517 2.991216 22 C 4.497213 5.667530 6.084635 5.491589 4.283303 23 C 6.433451 7.632070 8.226983 7.791541 6.642433 24 C 6.547999 7.637604 8.002295 7.396749 6.291637 25 C 7.853340 8.855841 9.102867 8.433921 7.407388 26 C 8.964091 10.004531 10.345996 9.747426 8.710727 27 C 10.189052 11.167684 11.419670 10.775183 9.795628 28 C 10.430985 11.308478 11.391174 10.650551 9.754436 29 C 9.500120 10.312215 10.280145 9.467318 8.615192 30 C 8.177336 9.045240 9.079718 8.286939 7.365948 31 C 11.789947 12.620310 12.642763 11.881135 11.038020 32 H 4.729231 4.848760 5.041813 5.011858 4.815543 33 H 4.036448 5.143748 6.065114 6.030920 5.070605 34 H 1.079269 2.127079 3.392539 3.892157 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948717 4.855137 4.842918 3.902200 2.688040 37 H 7.290117 8.496615 9.169831 8.804052 7.668152 38 H 8.999379 10.108104 10.586744 10.078874 8.998287 39 H 11.063587 12.066990 12.379566 11.778193 10.786661 40 H 9.919650 10.634321 10.463406 9.584557 8.825387 41 H 7.519199 8.317535 8.238554 7.371678 6.491838 42 H 4.060298 5.003691 5.087461 4.185637 2.943757 43 H 4.395974 5.619328 6.096596 5.470389 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792431 3.598290 2.551850 1.467538 0.000000 26 C 6.004179 4.716135 3.012332 2.499826 1.397100 27 C 7.200493 5.971300 4.393824 3.765317 2.413226 28 C 7.394433 6.315386 5.204325 4.250429 2.783114 29 C 6.455594 5.537948 4.960780 3.745437 2.413816 30 C 5.092613 4.157583 3.789332 2.470633 1.398124 31 C 8.773063 7.727935 6.606958 5.678413 4.211122 32 H 6.503657 7.732524 9.807534 9.938759 11.272442 33 H 4.631630 5.287275 6.662878 7.261672 8.710585 34 H 3.879965 4.602663 6.243946 6.587562 7.955478 35 H 6.012230 7.084231 9.178130 8.922917 9.965467 36 H 1.080704 2.083065 4.441432 3.854081 4.912416 37 H 4.818310 3.473109 1.077488 2.232653 2.933935 38 H 6.183194 4.826871 2.704195 2.736409 2.159553 39 H 8.131415 6.855858 5.044654 4.638416 3.393148 40 H 6.937095 6.179308 5.903193 4.610611 3.394477 41 H 4.466058 3.771743 4.062182 2.659465 2.142663 42 H 2.683857 3.863076 6.046908 5.865848 7.061309 43 H 2.811375 3.521793 5.224710 5.426337 6.748049 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423531 13.663361 13.857824 12.841818 11.519272 33 H 9.571727 10.922358 11.468957 10.768541 9.397756 34 H 8.950865 10.230312 10.612003 9.794536 8.452738 35 H 11.205055 12.235172 12.155575 11.027887 9.879930 36 H 6.234439 7.305033 7.293900 6.206738 4.909738 37 H 2.874394 4.204696 5.250113 5.291916 4.306343 38 H 1.080104 2.124025 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256095 9.406225 9.520417 8.510186 7.224792 43 H 7.745607 8.999749 9.366538 8.566509 7.241162 31 32 33 34 35 31 C 0.000000 32 H 15.211905 0.000000 33 H 12.888568 4.154640 0.000000 34 H 11.997312 5.009408 3.572253 0.000000 35 H 13.365399 5.625236 7.019788 4.248423 0.000000 36 H 8.610300 6.655279 5.400993 4.512646 5.829793 37 H 6.580143 10.663071 7.284523 6.992198 10.106258 38 H 4.566832 12.441861 9.307469 8.857458 11.472564 39 H 2.665477 14.556778 11.644461 11.036680 13.196294 40 H 2.667042 13.167247 11.389165 10.313652 11.154570 41 H 4.582822 10.756419 8.957264 7.908343 9.025030 42 H 10.843713 4.579111 3.826538 4.525507 6.120838 43 H 10.742672 5.144391 2.779159 4.438953 7.172006 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585166 2.201497 0.000000 39 H 8.301856 4.644656 2.446031 0.000000 40 H 6.531428 6.313594 4.946141 4.292323 0.000000 41 H 4.104436 4.788716 4.288762 4.944385 2.472119 42 H 2.671297 7.015214 8.421315 10.333200 8.852949 43 H 3.371086 6.043236 7.693362 9.814023 9.103055 41 42 43 41 H 0.000000 42 H 6.493646 0.000000 43 H 6.735273 1.779717 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): 0.3356624 0.0584122 0.0556086 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 2821.9890441685 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 = 2821.9538540448 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= -0.000074 0.000041 -0.000023 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 975. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 3369 2667. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3192. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 3049 2901. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.84D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001210 -0.000000256 -0.000000558 2 9 -0.000001744 0.000002881 0.000000616 3 9 0.000001051 -0.000000011 0.000000412 4 8 -0.000001621 0.000000077 -0.000000603 5 1 -0.000001774 0.000000688 -0.000000355 6 7 -0.000002468 -0.000000412 -0.000001158 7 7 -0.000000818 -0.000000632 -0.000000599 8 7 -0.000001272 -0.000000780 -0.000000861 9 7 0.000000616 -0.000000296 0.000000103 10 7 0.000003635 -0.000000762 0.000001037 11 6 -0.000001597 -0.000000455 -0.000000788 12 6 -0.000002125 -0.000000633 -0.000001107 13 6 -0.000000668 -0.000000953 -0.000000672 14 6 -0.000000692 -0.000000035 -0.000000315 15 6 -0.000000462 0.000000681 0.000000204 16 6 -0.000001201 0.000001492 0.000000209 17 6 -0.000001042 0.000002187 0.000000580 18 6 -0.000000164 0.000002163 0.000000915 19 6 0.000000548 0.000001599 0.000000846 20 6 0.000000366 0.000000698 0.000000497 21 6 0.000000032 -0.000000140 -0.000000086 22 6 -0.000000132 -0.000000245 -0.000000099 23 6 -0.000000593 -0.000000386 -0.000000460 24 6 0.000000369 -0.000000363 -0.000000027 25 6 0.000001021 -0.000000450 0.000000170 26 6 0.000000765 -0.000000606 0.000000027 27 6 0.000001419 -0.000000688 0.000000245 28 6 0.000002390 -0.000000629 0.000000632 29 6 0.000002681 -0.000000476 0.000000802 30 6 0.000001996 -0.000000415 0.000000571 31 6 0.000003069 -0.000000692 0.000000906 32 1 -0.000001543 -0.000000281 -0.000000714 33 1 -0.000002636 -0.000000719 -0.000001332 34 1 -0.000001935 0.000001504 -0.000000067 35 1 -0.000000037 0.000002819 0.000001255 36 1 0.000000754 -0.000000203 0.000000205 37 1 -0.000001024 -0.000000432 -0.000000607 38 1 0.000000024 -0.000000649 -0.000000266 39 1 0.000001224 -0.000000791 0.000000119 40 1 0.000003396 -0.000000426 0.000001111 41 1 0.000002201 -0.000000297 0.000000716 42 1 0.000000084 -0.000001182 -0.000000500 43 1 -0.000000881 -0.000001497 -0.000001008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003635 RMS 0.000001161 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 0.000000022 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 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 100 DE= -3.18D-12 DEPred=-1.23D-11 R= 2.59D-01 Trust test= 2.59D-01 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00087 0.00330 0.00507 0.00614 0.00978 Eigenvalues --- 0.01171 0.01345 0.01517 0.01620 0.01840 Eigenvalues --- 0.01871 0.01886 0.01960 0.02087 0.02118 Eigenvalues --- 0.02120 0.02142 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02281 Eigenvalues --- 0.02326 0.02379 0.02479 0.02501 0.02513 Eigenvalues --- 0.02727 0.02900 0.03812 0.04695 0.05420 Eigenvalues --- 0.05556 0.06423 0.06517 0.07174 0.07422 Eigenvalues --- 0.07960 0.08363 0.09123 0.12005 0.12720 Eigenvalues --- 0.14316 0.15748 0.15883 0.15943 0.15980 Eigenvalues --- 0.16004 0.16008 0.16017 0.16071 0.16098 Eigenvalues --- 0.16153 0.16747 0.19915 0.21455 0.22077 Eigenvalues --- 0.22715 0.23009 0.23086 0.23709 0.23818 Eigenvalues --- 0.23940 0.24330 0.24797 0.24919 0.24999 Eigenvalues --- 0.25195 0.25739 0.25873 0.26006 0.27136 Eigenvalues --- 0.28592 0.29772 0.33037 0.34137 0.34743 Eigenvalues --- 0.34924 0.35391 0.35536 0.35780 0.35861 Eigenvalues --- 0.35880 0.35930 0.35955 0.36119 0.36330 Eigenvalues --- 0.36449 0.36507 0.36834 0.38245 0.40963 Eigenvalues --- 0.41243 0.41343 0.42067 0.42466 0.42970 Eigenvalues --- 0.44018 0.45281 0.45742 0.46210 0.46287 Eigenvalues --- 0.46920 0.47160 0.47490 0.47728 0.50227 Eigenvalues --- 0.50418 0.52176 0.52279 0.52612 0.53487 Eigenvalues --- 0.53978 0.54864 0.56052 0.57553 0.57971 Eigenvalues --- 0.60876 0.67155 1.28869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-1.21877936D-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: 0.47084 0.52916 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002587 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 3.33857 -0.00000 -0.00000 -0.00000 -0.00000 3.33857 R2 3.16845 -0.00000 0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 0.00000 -0.00000 0.00000 0.00000 2.54961 R4 2.60348 0.00000 -0.00000 -0.00000 -0.00000 2.60348 R5 1.82366 0.00000 -0.00000 0.00000 0.00000 1.82366 R6 2.66043 0.00000 -0.00000 0.00000 -0.00000 2.66043 R7 2.56481 -0.00000 -0.00000 -0.00000 -0.00000 2.56481 R8 2.49036 0.00000 -0.00000 0.00000 0.00000 2.49036 R9 2.55377 -0.00000 -0.00000 -0.00000 -0.00000 2.55377 R10 2.48893 0.00000 -0.00000 0.00000 0.00000 2.48893 R11 2.53972 -0.00000 0.00000 -0.00000 -0.00000 2.53972 R12 2.71945 0.00000 -0.00000 0.00000 0.00000 2.71945 R13 2.53348 -0.00000 -0.00000 -0.00000 -0.00000 2.53348 R14 2.51833 -0.00000 0.00000 0.00000 0.00000 2.51833 R15 2.19015 -0.00000 0.00000 -0.00000 -0.00000 2.19015 R16 2.03587 -0.00000 -0.00000 0.00000 -0.00000 2.03587 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92227 -0.00000 -0.00000 -0.00000 -0.00000 2.92227 R19 2.04700 0.00000 -0.00000 0.00000 -0.00000 2.04700 R20 2.05588 0.00000 -0.00000 0.00000 0.00000 2.05588 R21 2.93882 -0.00000 0.00000 -0.00000 -0.00000 2.93882 R22 2.78266 -0.00000 0.00000 -0.00000 -0.00000 2.78266 R23 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R24 2.62786 0.00000 0.00000 0.00000 0.00000 2.62786 R25 2.61310 0.00000 -0.00000 0.00000 -0.00000 2.61310 R26 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R27 2.63003 0.00000 0.00000 -0.00000 0.00000 2.63003 R28 2.61775 0.00000 0.00000 0.00000 0.00000 2.61775 R29 2.05252 0.00000 -0.00000 0.00000 0.00000 2.05252 R30 2.58171 0.00000 0.00000 -0.00000 0.00000 2.58171 R31 2.60113 0.00000 0.00000 0.00000 0.00000 2.60113 R32 2.04223 -0.00000 -0.00000 0.00000 0.00000 2.04223 R33 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R34 2.03616 -0.00000 -0.00000 0.00000 -0.00000 2.03616 R35 2.77325 0.00000 0.00000 -0.00000 0.00000 2.77325 R36 2.64014 0.00000 0.00000 -0.00000 0.00000 2.64014 R37 2.64207 -0.00000 0.00000 -0.00000 0.00000 2.64207 R38 2.61230 0.00000 -0.00000 0.00000 -0.00000 2.61230 R39 2.04110 -0.00000 -0.00000 0.00000 -0.00000 2.04110 R40 2.64058 -0.00000 -0.00000 -0.00000 -0.00000 2.64058 R41 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R42 2.64229 0.00000 -0.00000 0.00000 -0.00000 2.64229 R43 2.69855 0.00000 -0.00000 0.00000 0.00000 2.69855 R44 2.61004 0.00000 -0.00000 0.00000 0.00000 2.61004 R45 2.04086 0.00000 0.00000 0.00000 0.00000 2.04086 R46 2.04025 -0.00000 -0.00000 0.00000 -0.00000 2.04025 A1 1.55281 -0.00000 0.00000 0.00000 0.00000 1.55281 A2 1.90712 0.00000 0.00000 -0.00000 0.00000 1.90712 A3 1.78887 -0.00000 -0.00000 0.00000 -0.00000 1.78887 A4 1.78510 -0.00000 -0.00000 0.00000 -0.00000 1.78510 A5 1.91589 0.00000 -0.00000 0.00000 0.00000 1.91589 A6 2.10724 -0.00000 -0.00000 0.00000 -0.00000 2.10724 A7 2.25339 0.00000 -0.00000 0.00000 -0.00000 2.25339 A8 1.95723 0.00000 0.00000 0.00000 0.00000 1.95723 A9 2.01034 0.00000 0.00000 -0.00000 0.00000 2.01034 A10 2.15090 -0.00000 -0.00000 -0.00000 -0.00000 2.15090 A11 2.12192 -0.00000 -0.00000 0.00000 -0.00000 2.12192 A12 1.92446 0.00000 0.00000 -0.00000 0.00000 1.92446 A13 2.21970 -0.00000 -0.00000 0.00000 -0.00000 2.21970 A14 2.13902 0.00000 0.00000 -0.00000 0.00000 2.13902 A15 1.92989 0.00000 -0.00000 -0.00000 -0.00000 1.92989 A16 1.87877 -0.00000 0.00000 -0.00000 -0.00000 1.87877 A17 1.91740 0.00000 -0.00000 0.00000 -0.00000 1.91740 A18 1.92798 0.00000 0.00000 0.00000 0.00000 1.92798 A19 1.88826 0.00000 -0.00000 0.00000 -0.00000 1.88826 A20 1.92181 -0.00000 0.00000 -0.00000 -0.00000 1.92181 A21 1.83125 0.00000 0.00000 -0.00000 0.00000 1.83125 A22 1.95281 -0.00000 -0.00000 0.00000 -0.00000 1.95281 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0.00000 -0.00000 -2.43999 D23 -1.24429 -0.00000 -0.00000 0.00000 -0.00000 -1.24429 D24 2.93140 -0.00000 -0.00000 0.00000 -0.00000 2.93140 D25 0.83870 -0.00000 -0.00000 0.00000 -0.00000 0.83869 D26 0.00804 -0.00000 -0.00000 0.00000 -0.00000 0.00804 D27 -3.08098 -0.00000 -0.00000 0.00000 -0.00000 -3.08098 D28 -0.00635 0.00000 0.00000 -0.00000 0.00000 -0.00635 D29 -3.13879 0.00000 0.00000 -0.00000 0.00000 -3.13879 D30 1.21141 0.00000 0.00000 -0.00000 0.00000 1.21141 D31 -0.89141 0.00000 0.00000 -0.00000 0.00000 -0.89141 D32 -2.94889 0.00000 0.00000 -0.00000 0.00000 -2.94889 D33 -2.99383 -0.00000 0.00000 -0.00000 0.00000 -2.99383 D34 1.18653 0.00000 0.00000 -0.00000 0.00000 1.18653 D35 -0.87095 0.00000 0.00000 -0.00000 0.00000 -0.87095 D36 -0.88908 -0.00000 0.00000 -0.00000 0.00000 -0.88908 D37 -2.99190 0.00000 0.00000 -0.00000 0.00000 -2.99190 D38 1.23380 0.00000 0.00000 -0.00000 0.00000 1.23380 D39 -0.06905 -0.00000 0.00000 0.00000 0.00000 -0.06905 D40 -3.12420 -0.00000 0.00000 -0.00000 0.00000 -3.12420 D41 1.95869 -0.00000 0.00000 0.00000 0.00000 1.95869 D42 -1.09646 -0.00000 0.00000 -0.00000 0.00000 -1.09646 D43 -2.21183 0.00000 0.00000 -0.00000 0.00000 -2.21183 D44 1.01621 -0.00000 0.00000 -0.00000 0.00000 1.01621 D45 0.10711 -0.00000 -0.00000 0.00000 -0.00000 0.10710 D46 -3.02570 -0.00000 -0.00000 0.00000 -0.00000 -3.02570 D47 -1.94156 -0.00000 -0.00000 0.00000 -0.00000 -1.94156 D48 1.20882 -0.00000 -0.00000 0.00000 -0.00000 1.20882 D49 2.24751 -0.00000 -0.00000 0.00000 -0.00000 2.24751 D50 -0.88530 -0.00000 -0.00000 0.00000 -0.00000 -0.88530 D51 -3.08673 -0.00000 -0.00000 -0.00000 -0.00000 -3.08673 D52 -0.00506 -0.00000 -0.00000 0.00000 -0.00000 -0.00506 D53 -0.02846 -0.00000 0.00000 -0.00000 -0.00000 -0.02846 D54 3.05321 0.00000 -0.00000 0.00000 0.00000 3.05321 D55 0.03888 0.00000 0.00000 0.00000 0.00000 0.03888 D56 3.13427 0.00000 0.00000 0.00000 0.00000 3.13427 D57 -3.01772 -0.00000 0.00000 -0.00000 0.00000 -3.01772 D58 0.07767 0.00000 0.00000 0.00000 0.00000 0.07767 D59 3.13592 0.00000 0.00000 -0.00000 -0.00000 3.13592 D60 -0.05089 -0.00000 -0.00000 -0.00000 -0.00000 -0.05089 D61 0.05206 -0.00000 0.00000 -0.00000 -0.00000 0.05206 D62 -3.13475 -0.00000 -0.00000 -0.00000 -0.00000 -3.13475 D63 -3.10158 0.00000 -0.00000 0.00000 0.00000 -3.10158 D64 0.08206 0.00000 0.00000 0.00000 0.00000 0.08206 D65 0.08591 0.00000 0.00000 0.00000 0.00000 0.08592 D66 -3.01363 0.00000 0.00000 0.00000 0.00000 -3.01363 D67 -0.03782 -0.00000 -0.00000 -0.00000 -0.00000 -0.03782 D68 3.05958 -0.00000 -0.00000 -0.00000 -0.00000 3.05958 D69 3.05048 0.00000 -0.00000 0.00000 -0.00000 3.05048 D70 -0.04363 -0.00000 -0.00000 -0.00000 -0.00000 -0.04363 D71 0.08517 -0.00000 0.00000 -0.00000 0.00000 0.08518 D72 -3.11610 0.00000 0.00000 -0.00000 0.00000 -3.11610 D73 -3.06508 -0.00000 0.00000 -0.00000 0.00000 -3.06508 D74 0.01683 -0.00000 0.00000 -0.00000 0.00000 0.01683 D75 0.00174 0.00000 -0.00000 -0.00000 -0.00000 0.00174 D76 3.13365 -0.00000 0.00000 0.00000 0.00000 3.13365 D77 -3.13332 0.00000 -0.00000 -0.00000 -0.00000 -3.13333 D78 -0.00141 -0.00000 -0.00000 0.00000 -0.00000 -0.00141 D79 -3.08869 -0.00000 -0.00004 -0.00000 -0.00004 -3.08873 D80 0.05396 -0.00000 -0.00004 -0.00000 -0.00004 0.05392 D81 0.06314 -0.00000 -0.00004 -0.00000 -0.00004 0.06310 D82 -3.07740 -0.00000 -0.00004 -0.00000 -0.00004 -3.07744 D83 -3.13849 0.00000 0.00000 -0.00000 0.00000 -3.13849 D84 0.00762 -0.00000 -0.00000 -0.00000 -0.00000 0.00762 D85 0.00205 0.00000 -0.00000 -0.00000 -0.00000 0.00205 D86 -3.13503 -0.00000 -0.00000 -0.00000 -0.00000 -3.13503 D87 3.13865 0.00000 -0.00000 0.00000 -0.00000 3.13865 D88 -0.00152 -0.00000 -0.00000 0.00000 -0.00000 -0.00152 D89 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D90 3.14110 -0.00000 0.00000 0.00000 0.00000 3.14110 D91 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D92 -3.14097 -0.00000 -0.00000 0.00000 -0.00000 -3.14097 D93 3.13654 0.00000 0.00000 0.00000 0.00000 3.13655 D94 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00380 D95 -0.00096 0.00000 0.00000 -0.00000 0.00000 -0.00096 D96 3.14090 0.00000 -0.00000 -0.00000 -0.00000 3.14090 D97 3.13939 0.00000 0.00000 0.00000 0.00000 3.13939 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00193 D99 0.00110 0.00000 0.00000 -0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 -0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 -0.00000 0.00000 -3.14077 D102 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00012 D103 0.00035 -0.00000 -0.00000 0.00000 -0.00000 0.00035 D104 3.14051 0.00000 -0.00000 0.00000 -0.00000 3.14051 D105 -3.14053 -0.00000 -0.00000 0.00000 -0.00000 -3.14053 D106 -0.00037 0.00000 -0.00000 -0.00000 -0.00000 -0.00037 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=-1.128653D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232988 5.345030 7.761932 2 9 0 -0.190507 7.364957 1.404118 3 9 0 2.984920 10.101591 4.850508 4 8 0 2.750453 5.900376 5.089308 5 1 0 1.807514 5.708604 5.015877 6 7 0 4.881589 6.221706 1.538580 7 7 0 4.823725 8.230828 2.567277 8 7 0 4.701906 7.230225 3.467404 9 7 0 1.897488 7.717778 8.766771 10 7 0 -0.126121 9.166919 15.928871 11 6 0 4.932426 7.573719 1.431011 12 6 0 4.726899 6.044479 2.835256 13 6 0 4.432866 7.515266 4.852069 14 6 0 2.936210 7.293472 5.171724 15 6 0 2.054724 8.057731 4.143423 16 6 0 1.276309 7.346433 3.231456 17 6 0 0.556280 8.057445 2.289046 18 6 0 0.540327 9.448888 2.264294 19 6 0 1.343761 10.158564 3.141664 20 6 0 2.091771 9.443500 4.033641 21 6 0 2.580966 7.822247 6.499323 22 6 0 2.227450 7.106036 7.620355 23 6 0 1.797230 5.503446 9.373219 24 6 0 1.660100 6.849269 9.749259 25 6 0 1.279789 7.324117 11.084756 26 6 0 1.086457 6.437881 12.147346 27 6 0 0.724787 6.907748 13.396091 28 6 0 0.552448 8.280026 13.595321 29 6 0 0.745418 9.175293 12.538751 30 6 0 1.106519 8.695444 11.294968 31 6 0 0.178045 8.769363 14.883568 32 1 0 5.059811 8.087032 0.492431 33 1 0 4.632986 5.108150 3.356888 34 1 0 1.257847 6.267788 3.199757 35 1 0 -0.142547 9.934025 1.572889 36 1 0 2.587619 8.896363 6.618275 37 1 0 1.651087 4.629205 9.985857 38 1 0 1.220069 5.374657 12.011964 39 1 0 0.576744 6.220012 14.215273 40 1 0 0.611341 10.235034 12.697893 41 1 0 1.257341 9.376959 10.471289 42 1 0 4.710497 8.546193 5.035052 43 1 0 5.017466 6.852207 5.486244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097551 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802505 4.447515 4.551040 0.965040 0.000000 6 N 6.820099 5.201082 5.442400 4.153633 4.669561 7 N 6.482607 5.219692 3.477657 4.011247 4.631931 8 N 5.300235 5.311403 3.620187 2.864829 3.618095 9 N 2.598499 7.661127 4.711920 4.189777 4.256064 10 N 9.320468 14.636245 11.544796 11.680800 11.610010 11 C 7.234264 5.127255 4.677165 4.576486 5.108326 12 C 5.566054 5.288922 4.853440 3.001309 3.659335 13 C 4.244608 5.769448 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407840 1.951935 15 C 4.525940 3.608988 2.354272 2.456200 2.518072 16 C 5.044409 2.343300 3.623751 2.777732 2.479681 17 C 6.334116 1.349196 4.078959 4.160386 3.810282 18 C 7.066171 2.369977 3.618088 5.045523 4.813179 19 C 6.731100 3.630053 2.369978 4.889199 4.850761 20 C 5.542342 4.055062 1.377705 3.755267 3.872343 21 C 2.802119 5.818187 2.842038 2.389656 2.695613 22 C 1.766696 6.674965 4.149599 2.851902 2.985376 23 C 1.676672 8.421573 6.558084 4.406595 4.362182 24 C 2.557422 8.563413 6.027479 4.878976 4.871114 25 C 3.983282 9.791741 7.034749 6.335241 6.302354 26 C 4.662694 10.858502 8.382767 7.271430 7.204833 27 C 6.038254 12.035540 9.398714 8.609341 8.534532 28 C 6.742911 12.248051 9.257796 9.101989 9.044018 29 C 6.300935 11.319599 8.061172 8.380897 8.351025 30 C 4.997655 10.063866 6.858331 7.001795 6.988533 31 C 8.164959 13.557425 10.503128 10.525013 10.459194 32 H 8.267717 5.377583 5.230339 5.589802 6.057716 33 H 5.022003 5.672087 5.466395 2.678215 3.331079 34 H 4.755609 2.554570 4.517278 2.435830 1.978158 35 H 8.062648 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103329 2.176103 3.367520 3.652130 37 H 2.407666 9.193588 7.622200 5.176936 5.088249 38 H 4.369171 10.884733 8.760425 7.109262 7.028644 39 H 6.719699 12.885080 10.419443 9.386715 9.295441 40 H 7.134815 11.680310 8.199582 9.014190 8.996264 41 H 4.954690 9.399894 5.924762 6.578885 6.597048 42 H 4.880714 6.212797 2.330436 3.293185 4.059507 43 H 3.899187 6.636991 3.885086 2.490561 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961773 6.874577 6.015460 0.000000 10 N 15.518759 14.279686 13.503658 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781472 14.308885 13 C 3.585227 2.425917 1.439071 4.668410 12.091645 14 C 4.258276 3.350297 2.454870 3.766078 11.340365 15 C 4.259972 3.190857 2.854705 4.638495 12.036742 16 C 4.138706 3.715838 3.435679 5.582425 12.903694 17 C 4.758302 4.280018 4.388512 6.623831 13.701876 18 C 5.457831 4.463515 4.867101 6.864461 13.683724 19 C 5.530367 4.019482 4.467484 6.156775 12.909553 20 C 4.938458 3.329320 3.468720 5.041665 12.103389 21 C 5.697680 4.545095 3.747187 2.370522 9.902163 22 C 6.694362 5.791321 4.835842 1.340661 8.877948 23 C 8.450487 7.932158 6.804232 2.298064 7.752218 24 C 8.842345 7.968569 6.989951 1.332645 6.837375 25 C 10.262443 9.269793 8.351273 2.430962 5.370098 26 C 11.269236 10.438370 9.436137 3.704618 4.818498 27 C 12.583728 11.653971 10.700481 4.843757 3.498982 28 C 12.974711 11.826410 10.995216 5.043823 2.586985 29 C 12.117563 10.814569 10.085952 4.204693 3.500366 30 C 10.749773 9.497688 8.737530 2.823693 4.818168 31 C 14.377155 13.174346 12.375907 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865739 16.320040 33 H 2.146638 3.226606 2.126069 6.599996 14.041989 34 H 3.986620 4.119349 3.586009 5.788200 13.128239 35 H 6.246954 5.343552 5.862461 7.799066 14.376471 36 H 6.182183 4.674793 4.144178 2.545855 9.701793 37 H 9.183065 8.835873 7.652649 3.329590 7.685618 38 H 11.127263 10.504578 9.411473 4.059604 5.615660 39 H 13.387690 12.560097 11.556565 5.802917 3.480617 40 H 12.604446 11.153044 10.533922 4.841949 3.481945 41 H 10.143179 8.746778 8.094931 2.463341 5.634118 42 H 4.202122 2.490420 2.046795 4.746052 11.935386 43 H 4.000006 3.233961 2.078026 4.609266 11.868565 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249276 3.197754 1.546399 0.000000 15 C 3.984046 3.592354 2.540080 1.555157 0.000000 16 C 4.081722 3.709263 3.552287 2.553961 1.394116 17 C 4.485629 4.663093 4.678778 3.815436 2.384124 18 C 4.847799 5.426175 5.058392 4.340417 2.785649 19 C 4.741970 5.335279 4.410792 3.855618 2.433616 20 C 4.282416 4.464680 3.141439 2.575060 1.390604 21 C 5.592756 4.603355 2.497442 1.472522 2.425417 22 C 6.770790 5.501938 3.562968 2.556026 3.608963 23 C 8.786020 7.184751 5.606675 4.706807 5.825928 24 C 8.968065 7.606338 5.666944 4.772798 5.748173 25 C 10.324672 9.031849 6.987476 6.140734 7.022878 26 C 11.442091 10.006129 8.098166 7.267251 8.223396 27 C 12.700822 11.326667 9.333769 8.525221 9.418230 28 C 12.948108 11.755965 9.596195 8.809801 9.573119 29 C 11.978229 10.945867 8.685508 7.912895 8.569991 30 C 10.639242 9.576090 7.346316 6.542738 7.242262 31 C 14.317995 13.163544 10.968466 10.203218 10.926072 32 H 1.077335 3.125969 4.441443 5.199538 4.728758 33 H 3.142880 1.075933 2.840743 3.308823 3.995761 34 H 4.282108 3.495289 3.790393 2.785244 2.174722 35 H 5.598798 6.358745 6.126812 5.422442 3.867315 36 H 5.844246 5.198172 2.903765 2.187073 2.666865 37 H 9.624071 7.911683 6.513327 5.650287 6.786144 38 H 11.426899 9.846750 8.134394 7.308616 8.355205 39 H 13.573571 12.114429 10.208671 9.407719 10.344264 40 H 12.357062 11.479119 9.141015 8.408390 8.944436 41 H 9.923938 9.025091 6.717552 5.936743 6.512915 42 H 3.739528 3.331358 1.083224 2.176254 2.843717 43 H 4.119797 2.786502 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550702 4.677724 4.974499 4.273515 2.991215 22 C 4.497210 5.667526 6.084631 5.491585 4.283301 23 C 6.433445 7.632062 8.226976 7.791536 6.642430 24 C 6.547993 7.637596 8.002287 7.396743 6.291634 25 C 7.853332 8.855831 9.102857 8.433913 7.407383 26 C 8.964073 10.004507 10.345972 9.747410 8.710719 27 C 10.189034 11.167660 11.419646 10.775166 9.795619 28 C 10.430976 11.308466 11.391161 10.650541 9.754430 29 C 9.500121 10.312216 10.280145 9.467316 8.615190 30 C 8.177339 9.045244 9.079720 8.286940 7.365947 31 C 11.789937 12.620296 12.642748 11.881123 11.038013 32 H 4.729232 4.848761 5.041814 5.011857 4.815541 33 H 4.036450 5.143750 6.065116 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948716 4.855135 4.842916 3.902199 2.688039 37 H 7.290111 8.496607 9.169823 8.804046 7.668149 38 H 8.999354 10.108070 10.586711 10.078853 8.998276 39 H 11.063564 12.066958 12.379534 11.778171 10.786650 40 H 9.919658 10.634331 10.463414 9.584560 8.825387 41 H 7.519213 8.317554 8.238570 7.371687 6.491842 42 H 4.060299 5.003693 5.087463 4.185639 2.943758 43 H 4.395974 5.619329 6.096596 5.470390 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792430 3.598290 2.551851 1.467538 0.000000 26 C 6.004181 4.716136 3.012332 2.499826 1.397100 27 C 7.200494 5.971301 4.393825 3.765318 2.413226 28 C 7.394432 6.315386 5.204327 4.250429 2.783114 29 C 6.455591 5.537947 4.960782 3.745437 2.413816 30 C 5.092610 4.157581 3.789334 2.470634 1.398124 31 C 8.773062 7.727935 6.606960 5.678414 4.211122 32 H 6.503655 7.732524 9.807536 9.938760 11.272442 33 H 4.631631 5.287278 6.662884 7.261677 8.710590 34 H 3.879964 4.602660 6.243940 6.587556 7.955471 35 H 6.012228 7.084226 9.178121 8.922907 9.965454 36 H 1.080704 2.083065 4.441432 3.854082 4.912416 37 H 4.818310 3.473108 1.077488 2.232654 2.933937 38 H 6.183198 4.826874 2.704195 2.736410 2.159553 39 H 8.131417 6.855859 5.044654 4.638417 3.393148 40 H 6.937091 6.179306 5.903195 4.610612 3.394477 41 H 4.466053 3.771741 4.062184 2.659465 2.142663 42 H 2.683857 3.863078 6.046911 5.865852 7.061313 43 H 2.811376 3.521796 5.224716 5.426344 6.748056 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423538 13.663366 13.857824 12.841812 11.519266 33 H 9.571740 10.922371 11.468962 10.768540 9.397753 34 H 8.950847 10.230295 10.611995 9.794538 8.452742 35 H 11.205026 12.235143 12.155558 11.027886 9.879932 36 H 6.234441 7.305034 7.293899 6.206734 4.909734 37 H 2.874395 4.204698 5.250117 5.291920 4.306347 38 H 1.080104 2.124024 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256111 9.406240 9.520421 8.510177 7.224782 43 H 7.745630 8.999770 9.366545 8.566503 7.241153 31 32 33 34 35 31 C 0.000000 32 H 15.211905 0.000000 33 H 12.888574 4.154640 0.000000 34 H 11.997304 5.009410 3.572256 0.000000 35 H 13.365380 5.625238 7.019789 4.248423 0.000000 36 H 8.610299 6.655277 5.400994 4.512645 5.829791 37 H 6.580147 10.663072 7.284528 6.992192 10.106249 38 H 4.566832 12.441874 9.307490 8.857432 11.472525 39 H 2.665477 14.556787 11.644478 11.036656 13.196255 40 H 2.667042 13.167236 11.389159 10.313660 11.154580 41 H 4.582822 10.756407 8.957255 7.908358 9.025050 42 H 10.843716 4.579111 3.826537 4.525509 6.120840 43 H 10.742680 5.144391 2.779158 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585171 2.201495 0.000000 39 H 8.301859 4.644657 2.446030 0.000000 40 H 6.531422 6.313598 4.946141 4.292323 0.000000 41 H 4.104428 4.788720 4.288762 4.944385 2.472119 42 H 2.671296 7.015216 8.421343 10.333222 8.852931 43 H 3.371087 6.043241 7.693399 9.814053 9.103040 41 42 43 41 H 0.000000 42 H 6.493622 0.000000 43 H 6.735249 1.779717 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): 0.3356620 0.0584122 0.0556087 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 2821.9891785435 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 = 2821.9539884202 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1098. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2237 195. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1098. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2792 1284. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.54D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001202 -0.000000261 -0.000000591 2 9 -0.000001742 0.000002890 0.000000625 3 9 0.000001005 -0.000000040 0.000000364 4 8 -0.000001623 0.000000067 -0.000000591 5 1 -0.000001759 0.000000705 -0.000000363 6 7 -0.000002440 -0.000000432 -0.000001122 7 7 -0.000000843 -0.000000632 -0.000000618 8 7 -0.000001228 -0.000000792 -0.000000823 9 7 0.000000623 -0.000000287 0.000000114 10 7 0.000003632 -0.000000755 0.000001069 11 6 -0.000001598 -0.000000423 -0.000000804 12 6 -0.000002182 -0.000000652 -0.000001131 13 6 -0.000000642 -0.000000953 -0.000000669 14 6 -0.000000696 -0.000000084 -0.000000291 15 6 -0.000000505 0.000000799 0.000000135 16 6 -0.000001226 0.000001487 0.000000194 17 6 -0.000001036 0.000002175 0.000000585 18 6 -0.000000140 0.000002213 0.000000933 19 6 0.000000592 0.000001434 0.000000901 20 6 0.000000379 0.000000786 0.000000494 21 6 0.000000034 -0.000000162 -0.000000060 22 6 -0.000000104 -0.000000213 -0.000000152 23 6 -0.000000640 -0.000000371 -0.000000400 24 6 0.000000344 -0.000000382 -0.000000028 25 6 0.000001039 -0.000000470 0.000000188 26 6 0.000000777 -0.000000602 0.000000030 27 6 0.000001442 -0.000000662 0.000000251 28 6 0.000002382 -0.000000608 0.000000644 29 6 0.000002649 -0.000000495 0.000000822 30 6 0.000001978 -0.000000403 0.000000591 31 6 0.000003086 -0.000000714 0.000000824 32 1 -0.000001537 -0.000000279 -0.000000717 33 1 -0.000002634 -0.000000711 -0.000001333 34 1 -0.000001930 0.000001504 -0.000000067 35 1 -0.000000035 0.000002820 0.000001244 36 1 0.000000761 -0.000000204 0.000000201 37 1 -0.000001023 -0.000000437 -0.000000586 38 1 0.000000051 -0.000000658 -0.000000276 39 1 0.000001237 -0.000000789 0.000000118 40 1 0.000003386 -0.000000440 0.000001103 41 1 0.000002185 -0.000000297 0.000000702 42 1 0.000000076 -0.000001181 -0.000000501 43 1 -0.000000891 -0.000001491 -0.000001012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003632 RMS 0.000001160 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 0.000000008 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 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 101 DE= 1.64D-11 DEPred=-1.13D-11 R=-1.45D+00 Trust test=-1.45D+00 RLast= 8.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 Eigenvalues --- 0.00088 0.00352 0.00513 0.00611 0.00969 Eigenvalues --- 0.01173 0.01346 0.01510 0.01620 0.01839 Eigenvalues --- 0.01871 0.01882 0.01968 0.02084 0.02118 Eigenvalues --- 0.02119 0.02137 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02232 0.02253 0.02257 0.02280 Eigenvalues --- 0.02323 0.02382 0.02479 0.02499 0.02512 Eigenvalues --- 0.02725 0.02902 0.03808 0.04692 0.05412 Eigenvalues --- 0.05555 0.06430 0.06504 0.07173 0.07375 Eigenvalues --- 0.07958 0.08362 0.09119 0.11936 0.12697 Eigenvalues --- 0.14181 0.15743 0.15873 0.15940 0.15978 Eigenvalues --- 0.16004 0.16008 0.16017 0.16069 0.16096 Eigenvalues --- 0.16152 0.16737 0.19944 0.21399 0.22072 Eigenvalues --- 0.22712 0.23010 0.23073 0.23712 0.23820 Eigenvalues --- 0.23916 0.24313 0.24794 0.24915 0.24998 Eigenvalues --- 0.25186 0.25737 0.25869 0.25999 0.27135 Eigenvalues --- 0.28567 0.29766 0.33040 0.34155 0.34737 Eigenvalues --- 0.34928 0.35394 0.35534 0.35779 0.35862 Eigenvalues --- 0.35880 0.35929 0.35955 0.36113 0.36330 Eigenvalues --- 0.36448 0.36509 0.36837 0.38239 0.40967 Eigenvalues --- 0.41237 0.41319 0.41985 0.42394 0.42969 Eigenvalues --- 0.44011 0.45270 0.45715 0.46207 0.46287 Eigenvalues --- 0.46922 0.47161 0.47489 0.47726 0.50204 Eigenvalues --- 0.50406 0.52080 0.52236 0.52610 0.53474 Eigenvalues --- 0.53993 0.54838 0.56037 0.57543 0.57969 Eigenvalues --- 0.60892 0.67199 1.28869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-1.33593220D-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= 8.76358638D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001888 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 3.33857 0.00000 0.00000 0.00000 0.00000 3.33857 R2 3.16845 0.00000 0.00000 0.00000 0.00000 3.16845 R3 2.54961 0.00000 0.00000 0.00000 0.00000 2.54961 R4 2.60348 -0.00000 0.00000 -0.00000 -0.00000 2.60348 R5 1.82366 -0.00000 0.00000 -0.00000 -0.00000 1.82366 R6 2.66043 0.00000 0.00000 0.00000 0.00000 2.66043 R7 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R8 2.49036 -0.00000 0.00000 -0.00000 -0.00000 2.49036 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48893 -0.00000 0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 0.00000 0.00000 0.00000 0.00000 2.53972 R12 2.71945 0.00000 0.00000 -0.00000 -0.00000 2.71945 R13 2.53348 0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.51833 0.00000 0.00000 -0.00000 -0.00000 2.51833 R15 2.19015 0.00000 0.00000 0.00000 0.00000 2.19015 R16 2.03587 0.00000 0.00000 0.00000 0.00000 2.03587 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92227 -0.00000 0.00000 0.00000 0.00000 2.92227 R19 2.04700 -0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05588 -0.00000 0.00000 0.00000 0.00000 2.05588 R21 2.93882 0.00000 0.00000 0.00000 0.00000 2.93882 R22 2.78266 0.00000 0.00000 0.00000 0.00000 2.78266 R23 2.63450 0.00000 0.00000 -0.00000 -0.00000 2.63450 R24 2.62786 -0.00000 0.00000 -0.00000 -0.00000 2.62786 R25 2.61310 -0.00000 0.00000 0.00000 0.00000 2.61310 R26 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R27 2.63003 0.00000 0.00000 -0.00000 -0.00000 2.63003 R28 2.61775 0.00000 0.00000 0.00000 0.00000 2.61775 R29 2.05252 0.00000 0.00000 0.00000 0.00000 2.05252 R30 2.58171 -0.00000 0.00000 -0.00000 -0.00000 2.58171 R31 2.60113 -0.00000 0.00000 -0.00000 -0.00000 2.60113 R32 2.04223 -0.00000 0.00000 -0.00000 -0.00000 2.04223 R33 2.65333 0.00000 0.00000 -0.00000 -0.00000 2.65333 R34 2.03616 0.00000 0.00000 0.00000 0.00000 2.03616 R35 2.77325 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2.25339 A8 1.95723 0.00000 0.00000 -0.00000 -0.00000 1.95723 A9 2.01034 0.00000 0.00000 -0.00000 -0.00000 2.01034 A10 2.15090 -0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 -0.00000 0.00000 0.00000 0.00000 2.12192 A12 1.92446 0.00000 0.00000 -0.00000 -0.00000 1.92446 A13 2.21970 0.00000 0.00000 0.00000 0.00000 2.21970 A14 2.13902 -0.00000 0.00000 -0.00000 -0.00000 2.13902 A15 1.92989 -0.00000 0.00000 0.00000 0.00000 1.92989 A16 1.87877 0.00000 0.00000 -0.00000 -0.00000 1.87877 A17 1.91740 -0.00000 0.00000 0.00000 0.00000 1.91740 A18 1.92798 0.00000 0.00000 -0.00000 -0.00000 1.92798 A19 1.88826 -0.00000 0.00000 0.00000 0.00000 1.88826 A20 1.92181 0.00000 0.00000 0.00000 0.00000 1.92181 A21 1.83125 -0.00000 0.00000 -0.00000 -0.00000 1.83125 A22 1.95281 0.00000 0.00000 0.00000 0.00000 1.95281 A23 1.95658 -0.00000 0.00000 -0.00000 -0.00000 1.95658 A24 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A25 1.94803 0.00000 0.00000 -0.00000 -0.00000 1.94803 A26 1.85764 0.00000 0.00000 0.00000 0.00000 1.85764 A27 2.09242 0.00000 0.00000 -0.00000 -0.00000 2.09242 A28 2.12566 -0.00000 0.00000 -0.00000 -0.00000 2.12566 A29 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 A30 2.06487 -0.00000 0.00000 0.00000 0.00000 2.06487 A31 2.13967 0.00000 0.00000 -0.00000 -0.00000 2.13967 A32 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A33 2.06157 0.00000 0.00000 0.00000 0.00000 2.06157 A34 2.08879 0.00000 0.00000 0.00000 0.00000 2.08879 A35 2.13195 -0.00000 0.00000 -0.00000 -0.00000 2.13195 A36 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A37 2.05453 0.00000 0.00000 0.00000 0.00000 2.05453 A38 2.14004 0.00000 0.00000 0.00000 0.00000 2.14004 A39 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 A40 2.03362 -0.00000 0.00000 0.00000 0.00000 2.03362 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.16342 -0.00000 0.00000 -0.00000 -0.00000 2.16342 A43 2.22609 -0.00000 0.00000 -0.00000 -0.00000 2.22609 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01429 0.00000 0.00000 0.00000 0.00000 2.01429 A46 1.96825 -0.00000 0.00000 0.00000 0.00000 1.96825 A47 2.19335 -0.00000 0.00000 -0.00000 -0.00000 2.19335 A48 2.12024 0.00000 0.00000 -0.00000 -0.00000 2.12024 A49 1.95338 -0.00000 0.00000 -0.00000 -0.00000 1.95338 A50 2.10018 -0.00000 0.00000 0.00000 0.00000 2.10018 A51 2.22961 0.00000 0.00000 -0.00000 -0.00000 2.22961 A52 1.99306 -0.00000 0.00000 0.00000 0.00000 1.99306 A53 2.10157 0.00000 0.00000 0.00000 0.00000 2.10157 A54 2.18851 -0.00000 0.00000 -0.00000 -0.00000 2.18851 A55 2.12087 0.00000 0.00000 -0.00000 -0.00000 2.12087 A56 2.07865 0.00000 0.00000 0.00000 0.00000 2.07865 A57 2.08366 -0.00000 0.00000 0.00000 0.00000 2.08366 A58 2.10324 -0.00000 0.00000 -0.00000 -0.00000 2.10324 A59 2.10828 0.00000 0.00000 -0.00000 -0.00000 2.10828 A60 2.07165 0.00000 0.00000 0.00000 0.00000 2.07166 A61 2.08848 0.00000 0.00000 -0.00000 -0.00000 2.08848 A62 2.09983 -0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09488 0.00000 0.00000 -0.00000 -0.00000 2.09488 A64 2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A65 2.09150 -0.00000 0.00000 -0.00000 -0.00000 2.09150 A66 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A67 2.08761 0.00000 0.00000 -0.00000 -0.00000 2.08761 A68 2.09416 0.00000 0.00000 0.00000 0.00000 2.09416 A69 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A70 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A71 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A73 3.14200 -0.00000 0.00000 -0.00000 -0.00000 3.14200 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00594 -0.00000 0.00000 -0.00000 -0.00000 -0.00594 D2 3.08046 -0.00000 0.00000 -0.00000 -0.00000 3.08046 D3 0.00231 0.00000 0.00000 -0.00000 -0.00000 0.00231 D4 3.13792 0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.84931 0.00000 0.00000 -0.00000 -0.00000 -2.84931 D6 -0.76889 -0.00000 0.00000 -0.00000 -0.00000 -0.76889 D7 1.31659 0.00000 0.00000 0.00000 0.00000 1.31659 D8 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D9 3.13666 -0.00000 0.00000 -0.00000 -0.00000 3.13666 D10 -0.01124 -0.00000 0.00000 -0.00000 -0.00000 -0.01124 D11 3.13337 -0.00000 0.00000 -0.00000 -0.00000 3.13337 D12 -0.01275 -0.00000 0.00000 0.00000 0.00000 -0.01275 D13 -3.04142 -0.00000 0.00000 -0.00000 -0.00000 -3.04142 D14 0.00595 0.00000 0.00000 -0.00000 -0.00000 0.00595 D15 -3.12773 0.00000 0.00000 0.00000 0.00000 -3.12773 D16 0.01589 0.00000 0.00000 -0.00000 -0.00000 0.01589 D17 -3.12856 0.00000 0.00000 0.00000 0.00000 -3.12856 D18 3.03232 0.00000 0.00000 0.00000 0.00000 3.03233 D19 -0.11212 0.00000 0.00000 0.00000 0.00000 -0.11212 D20 1.76021 0.00000 0.00000 0.00000 0.00000 1.76021 D21 -0.34729 0.00000 0.00000 0.00000 0.00000 -0.34728 D22 -2.43999 -0.00000 0.00000 0.00000 0.00000 -2.43999 D23 -1.24429 0.00000 0.00000 0.00000 0.00000 -1.24429 D24 2.93140 0.00000 0.00000 0.00000 0.00000 2.93140 D25 0.83869 -0.00000 0.00000 0.00000 0.00000 0.83870 D26 0.00804 0.00000 0.00000 0.00000 0.00000 0.00804 D27 -3.08098 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0.10710 0.00000 0.00000 0.00000 0.00000 0.10711 D46 -3.02570 0.00000 0.00000 0.00000 0.00000 -3.02570 D47 -1.94156 0.00000 0.00000 0.00000 0.00000 -1.94156 D48 1.20882 0.00000 0.00000 0.00000 0.00000 1.20882 D49 2.24751 0.00000 0.00000 0.00000 0.00000 2.24751 D50 -0.88530 0.00000 0.00000 0.00000 0.00000 -0.88530 D51 -3.08673 0.00000 0.00000 0.00000 0.00000 -3.08673 D52 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D53 -0.02846 0.00000 0.00000 0.00000 0.00000 -0.02846 D54 3.05321 -0.00000 0.00000 -0.00000 -0.00000 3.05321 D55 0.03888 -0.00000 0.00000 -0.00000 -0.00000 0.03888 D56 3.13427 -0.00000 0.00000 -0.00000 -0.00000 3.13427 D57 -3.01772 0.00000 0.00000 -0.00000 -0.00000 -3.01772 D58 0.07767 -0.00000 0.00000 -0.00000 -0.00000 0.07767 D59 3.13592 -0.00000 0.00000 0.00000 0.00000 3.13592 D60 -0.05089 0.00000 0.00000 0.00000 0.00000 -0.05089 D61 0.05206 0.00000 0.00000 0.00000 0.00000 0.05206 D62 -3.13475 0.00000 0.00000 0.00000 0.00000 -3.13475 D63 -3.10158 -0.00000 0.00000 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D82 -3.07744 0.00000 0.00000 0.00003 0.00003 -3.07741 D83 -3.13849 -0.00000 0.00000 -0.00000 -0.00000 -3.13849 D84 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D85 0.00205 -0.00000 0.00000 0.00000 0.00000 0.00205 D86 -3.13503 0.00000 0.00000 0.00000 0.00000 -3.13503 D87 3.13865 -0.00000 0.00000 0.00000 0.00000 3.13865 D88 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D89 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D90 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D91 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D94 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D97 3.13939 -0.00000 0.00000 -0.00000 -0.00000 3.13939 D98 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D106 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.756200D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232976 5.345030 7.761930 2 9 0 -0.190501 7.364970 1.404109 3 9 0 2.984926 10.101590 4.850510 4 8 0 2.750443 5.900376 5.089307 5 1 0 1.807503 5.708608 5.015873 6 7 0 4.881588 6.221699 1.538584 7 7 0 4.823730 8.230820 2.567280 8 7 0 4.701905 7.230219 3.467407 9 7 0 1.897485 7.717779 8.766771 10 7 0 -0.126112 9.166917 15.928875 11 6 0 4.932432 7.573711 1.431015 12 6 0 4.726894 6.044472 2.835259 13 6 0 4.432863 7.515260 4.852071 14 6 0 2.936206 7.293471 5.171723 15 6 0 2.054724 8.057735 4.143421 16 6 0 1.276309 7.346440 3.231452 17 6 0 0.556286 8.057456 2.289040 18 6 0 0.540338 9.448898 2.264289 19 6 0 1.343772 10.158570 3.141661 20 6 0 2.091777 9.443504 4.033640 21 6 0 2.580962 7.822246 6.499323 22 6 0 2.227443 7.106036 7.620354 23 6 0 1.797220 5.503446 9.373218 24 6 0 1.660095 6.849270 9.749258 25 6 0 1.279788 7.324116 11.084756 26 6 0 1.086489 6.437883 12.147355 27 6 0 0.724822 6.907750 13.396100 28 6 0 0.552452 8.280025 13.595323 29 6 0 0.745388 9.175289 12.538745 30 6 0 1.106487 8.695441 11.294961 31 6 0 0.178052 8.769361 14.883572 32 1 0 5.059820 8.087024 0.492435 33 1 0 4.632976 5.108143 3.356890 34 1 0 1.257844 6.267795 3.199752 35 1 0 -0.142532 9.934039 1.572882 36 1 0 2.587617 8.896363 6.618275 37 1 0 1.651073 4.629206 9.985855 38 1 0 1.220128 5.374662 12.011978 39 1 0 0.576806 6.220015 14.215289 40 1 0 0.611286 10.235028 12.697881 41 1 0 1.257282 9.376954 10.471276 42 1 0 4.710497 8.546186 5.035056 43 1 0 5.017460 6.852199 5.486248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097555 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802506 4.447516 4.551040 0.965040 0.000000 6 N 6.820097 5.201080 5.442402 4.153632 4.669561 7 N 6.482606 5.219691 3.477660 4.011248 4.631932 8 N 5.300233 5.311402 3.620188 2.864829 3.618095 9 N 2.598499 7.661132 4.711920 4.189777 4.256066 10 N 9.320467 14.636256 11.544797 11.680800 11.610012 11 C 7.234263 5.127254 4.677167 4.576486 5.108326 12 C 5.566052 5.288920 4.853441 3.001309 3.659334 13 C 4.244606 5.769448 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407841 1.951935 15 C 4.525941 3.608988 2.354272 2.456200 2.518072 16 C 5.044411 2.343301 3.623751 2.777732 2.479682 17 C 6.334119 1.349196 4.078959 4.160386 3.810282 18 C 7.066174 2.369977 3.618088 5.045523 4.813179 19 C 6.731102 3.630053 2.369978 4.889199 4.850761 20 C 5.542343 4.055062 1.377704 3.755267 3.872343 21 C 2.802119 5.818188 2.842038 2.389656 2.695613 22 C 1.766697 6.674969 4.149598 2.851902 2.985377 23 C 1.676672 8.421580 6.558084 4.406595 4.362184 24 C 2.557422 8.563420 6.027479 4.878976 4.871116 25 C 3.983281 9.791749 7.034749 6.335241 6.302356 26 C 4.662694 10.858523 8.382766 7.271430 7.204840 27 C 6.038253 12.035561 9.398713 8.609341 8.534538 28 C 6.742910 12.248061 9.257796 9.101989 9.044020 29 C 6.300935 11.319597 8.061174 8.380897 8.351022 30 C 4.997654 10.063861 6.858334 7.001795 6.988529 31 C 8.164958 13.557436 10.503129 10.525013 10.459196 32 H 8.267716 5.377582 5.230342 5.589802 6.057716 33 H 5.022000 5.672085 5.466395 2.678214 3.331077 34 H 4.755612 2.554570 4.517278 2.435830 1.978159 35 H 8.062652 2.575053 4.533422 6.083172 5.788877 36 H 3.747757 6.103329 2.176102 3.367520 3.652130 37 H 2.407667 9.193594 7.622200 5.176937 5.088251 38 H 4.369170 10.884764 8.760421 7.109262 7.028656 39 H 6.719698 12.885108 10.419441 9.386715 9.295450 40 H 7.134815 11.680299 8.199586 9.014189 8.996258 41 H 4.954690 9.399876 5.924767 6.578884 6.597039 42 H 4.880713 6.212795 2.330436 3.293185 4.059507 43 H 3.899184 6.636991 3.885086 2.490561 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961772 6.874577 6.015459 0.000000 10 N 15.518758 14.279686 13.503656 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781471 14.308882 13 C 3.585227 2.425917 1.439071 4.668408 12.091642 14 C 4.258276 3.350298 2.454870 3.766078 11.340366 15 C 4.259972 3.190858 2.854705 4.638497 12.036746 16 C 4.138705 3.715837 3.435678 5.582429 12.903700 17 C 4.758301 4.280018 4.388511 6.623835 13.701886 18 C 5.457830 4.463515 4.867101 6.864466 13.683734 19 C 5.530367 4.019483 4.467484 6.156778 12.909561 20 C 4.938459 3.329321 3.468720 5.041667 12.103394 21 C 5.697680 4.545096 3.747187 2.370522 9.902164 22 C 6.694361 5.791321 4.835840 1.340661 8.877948 23 C 8.450485 7.932157 6.804229 2.298064 7.752217 24 C 8.842343 7.968568 6.989949 1.332645 6.837374 25 C 10.262441 9.269792 8.351270 2.430962 5.370098 26 C 11.269229 10.438363 9.436128 3.704618 4.818498 27 C 12.583722 11.653965 10.700473 4.843756 3.498982 28 C 12.974709 11.826410 10.995214 5.043823 2.586985 29 C 12.117566 10.814574 10.085956 4.204694 3.500366 30 C 10.749776 9.497694 8.737535 2.823694 4.818168 31 C 14.377153 13.174346 12.375905 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865740 16.320041 33 H 2.146638 3.226606 2.126069 6.599994 14.041985 34 H 3.986618 4.119348 3.586008 5.788203 13.128245 35 H 6.246953 5.343551 5.862460 7.799072 14.376484 36 H 6.182183 4.674795 4.144179 2.545855 9.701794 37 H 9.183064 8.835872 7.652647 3.329589 7.685616 38 H 11.127252 10.504565 9.411458 4.059603 5.615660 39 H 13.387681 12.560088 11.556553 5.802916 3.480617 40 H 12.604452 11.153054 10.533931 4.841950 3.481944 41 H 10.143186 8.746789 8.094942 2.463343 5.634118 42 H 4.202122 2.490420 2.046795 4.746051 11.935384 43 H 4.000006 3.233960 2.078026 4.609262 11.868559 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513405 0.000000 14 C 4.249276 3.197754 1.546400 0.000000 15 C 3.984046 3.592354 2.540080 1.555157 0.000000 16 C 4.081722 3.709262 3.552287 2.553961 1.394116 17 C 4.485629 4.663092 4.678777 3.815436 2.384124 18 C 4.847799 5.426174 5.058392 4.340417 2.785649 19 C 4.741971 5.335279 4.410791 3.855618 2.433616 20 C 4.282418 4.464681 3.141439 2.575060 1.390604 21 C 5.592756 4.603354 2.497442 1.472522 2.425418 22 C 6.770790 5.501937 3.562967 2.556026 3.608965 23 C 8.786019 7.184748 5.606672 4.706807 5.825931 24 C 8.968064 7.606336 5.666941 4.772798 5.748176 25 C 10.324671 9.031846 6.987474 6.140734 7.022881 26 C 11.442085 10.006120 8.098155 7.267249 8.223402 27 C 12.700817 11.326659 9.333760 8.525220 9.418236 28 C 12.948107 11.755962 9.596193 8.809801 9.573123 29 C 11.978233 10.945869 8.685513 7.912897 8.569991 30 C 10.639246 9.576093 7.346322 6.542739 7.242261 31 C 14.317995 13.163541 10.968463 10.203218 10.926076 32 H 1.077335 3.125969 4.441443 5.199539 4.728759 33 H 3.142880 1.075933 2.840743 3.308822 3.995760 34 H 4.282107 3.495287 3.790392 2.785243 2.174722 35 H 5.598797 6.358744 6.126811 5.422442 3.867315 36 H 5.844247 5.198172 2.903766 2.187073 2.666866 37 H 9.624069 7.911680 6.513325 5.650287 6.786146 38 H 11.426888 9.846736 8.134377 7.308613 8.355214 39 H 13.573563 12.114418 10.208657 9.407718 10.344272 40 H 12.357070 11.479125 9.141024 8.408392 8.944434 41 H 9.923947 9.025098 6.717565 5.936745 6.512910 42 H 3.739528 3.331359 1.083224 2.176254 2.843717 43 H 4.119797 2.786503 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550703 4.677726 4.974500 4.273516 2.991215 22 C 4.497212 5.667529 6.084634 5.491588 4.283303 23 C 6.433449 7.632068 8.226981 7.791540 6.642432 24 C 6.547997 7.637602 8.002293 7.396747 6.291636 25 C 7.853337 8.855838 9.102864 8.433919 7.407386 26 C 8.964086 10.004524 10.345989 9.747421 8.710725 27 C 10.189046 11.167677 11.419663 10.775178 9.795625 28 C 10.430982 11.308474 11.391170 10.650548 9.754434 29 C 9.500120 10.312215 10.280144 9.467317 8.615191 30 C 8.177336 9.045240 9.079717 8.286939 7.365947 31 C 11.789944 12.620305 12.642758 11.881131 11.038017 32 H 4.729232 4.848761 5.041814 5.011858 4.815543 33 H 4.036449 5.143748 6.065114 6.030920 5.070605 34 H 1.079269 2.127079 3.392539 3.892157 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948716 4.855136 4.842917 3.902200 2.688040 37 H 7.290115 8.496612 9.169828 8.804050 7.668152 38 H 8.999372 10.108095 10.586735 10.078868 8.998284 39 H 11.063581 12.066981 12.379556 11.778187 10.786658 40 H 9.919651 10.634323 10.463407 9.584557 8.825386 41 H 7.519202 8.317539 8.238557 7.371680 6.491838 42 H 4.060298 5.003692 5.087461 4.185638 2.943757 43 H 4.395974 5.619328 6.096596 5.470389 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792431 3.598290 2.551850 1.467538 0.000000 26 C 6.004180 4.716136 3.012332 2.499826 1.397100 27 C 7.200493 5.971301 4.393824 3.765317 2.413226 28 C 7.394433 6.315386 5.204326 4.250429 2.783114 29 C 6.455593 5.537948 4.960781 3.745437 2.413816 30 C 5.092612 4.157582 3.789333 2.470633 1.398124 31 C 8.773063 7.727935 6.606959 5.678413 4.211122 32 H 6.503656 7.732524 9.807535 9.938759 11.272442 33 H 4.631630 5.287276 6.662880 7.261674 8.710587 34 H 3.879965 4.602662 6.243944 6.587560 7.955476 35 H 6.012230 7.084229 9.178128 8.922914 9.965463 36 H 1.080704 2.083065 4.441432 3.854081 4.912416 37 H 4.818310 3.473108 1.077488 2.232654 2.933936 38 H 6.183195 4.826872 2.704196 2.736410 2.159553 39 H 8.131416 6.855859 5.044654 4.638417 3.393148 40 H 6.937094 6.179307 5.903193 4.610611 3.394477 41 H 4.466056 3.771742 4.062183 2.659465 2.142663 42 H 2.683857 3.863077 6.046908 5.865849 7.061310 43 H 2.811375 3.521794 5.224711 5.426339 6.748051 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423533 13.663363 13.857824 12.841816 11.519270 33 H 9.571731 10.922362 11.468958 10.768541 9.397755 34 H 8.950860 10.230307 10.612000 9.794536 8.452739 35 H 11.205047 12.235163 12.155569 11.027886 9.879929 36 H 6.234439 7.305033 7.293900 6.206737 4.909736 37 H 2.874395 4.204696 5.250114 5.291917 4.306344 38 H 1.080104 2.124025 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256099 9.406229 9.520418 8.510183 7.224790 43 H 7.745613 8.999755 9.366540 8.566508 7.241160 31 32 33 34 35 31 C 0.000000 32 H 15.211905 0.000000 33 H 12.888570 4.154640 0.000000 34 H 11.997309 5.009409 3.572254 0.000000 35 H 13.365392 5.625237 7.019788 4.248423 0.000000 36 H 8.610300 6.655279 5.400993 4.512645 5.829792 37 H 6.580144 10.663071 7.284525 6.992196 10.106255 38 H 4.566832 12.441865 9.307475 8.857451 11.472553 39 H 2.665477 14.556780 11.644466 11.036673 13.196283 40 H 2.667042 13.167243 11.389164 10.313653 11.154571 41 H 4.582822 10.756416 8.957262 7.908346 9.025034 42 H 10.843714 4.579111 3.826538 4.525508 6.120839 43 H 10.742675 5.144391 2.779159 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585168 2.201497 0.000000 39 H 8.301856 4.644656 2.446031 0.000000 40 H 6.531426 6.313595 4.946141 4.292323 0.000000 41 H 4.104434 4.788717 4.288762 4.944385 2.472119 42 H 2.671297 7.015214 8.421323 10.333207 8.852944 43 H 3.371086 6.043238 7.693373 9.814031 9.103051 41 42 43 41 H 0.000000 42 H 6.493640 0.000000 43 H 6.735267 1.779717 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): 0.3356623 0.0584122 0.0556086 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 2821.9890876447 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 = 2821.9538975213 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3026. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3435 1156. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3026. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2894 1244. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.37D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001204 -0.000000253 -0.000000561 2 9 -0.000001741 0.000002887 0.000000625 3 9 0.000001049 -0.000000007 0.000000406 4 8 -0.000001616 0.000000082 -0.000000590 5 1 -0.000001772 0.000000692 -0.000000362 6 7 -0.000002443 -0.000000415 -0.000001140 7 7 -0.000000844 -0.000000645 -0.000000606 8 7 -0.000001230 -0.000000777 -0.000000832 9 7 0.000000619 -0.000000285 0.000000101 10 7 0.000003635 -0.000000762 0.000001045 11 6 -0.000001598 -0.000000444 -0.000000800 12 6 -0.000002174 -0.000000635 -0.000001123 13 6 -0.000000653 -0.000000956 -0.000000681 14 6 -0.000000691 -0.000000050 -0.000000314 15 6 -0.000000487 0.000000708 0.000000175 16 6 -0.000001211 0.000001487 0.000000208 17 6 -0.000001036 0.000002199 0.000000580 18 6 -0.000000153 0.000002185 0.000000926 19 6 0.000000542 0.000001531 0.000000842 20 6 0.000000361 0.000000722 0.000000488 21 6 0.000000031 -0.000000156 -0.000000071 22 6 -0.000000119 -0.000000239 -0.000000116 23 6 -0.000000622 -0.000000382 -0.000000436 24 6 0.000000354 -0.000000376 -0.000000043 25 6 0.000001035 -0.000000459 0.000000184 26 6 0.000000769 -0.000000608 0.000000029 27 6 0.000001429 -0.000000686 0.000000246 28 6 0.000002383 -0.000000623 0.000000647 29 6 0.000002669 -0.000000479 0.000000802 30 6 0.000001994 -0.000000402 0.000000573 31 6 0.000003073 -0.000000693 0.000000887 32 1 -0.000001539 -0.000000280 -0.000000714 33 1 -0.000002633 -0.000000718 -0.000001331 34 1 -0.000001932 0.000001509 -0.000000069 35 1 -0.000000028 0.000002815 0.000001258 36 1 0.000000759 -0.000000201 0.000000204 37 1 -0.000001020 -0.000000432 -0.000000593 38 1 0.000000036 -0.000000658 -0.000000275 39 1 0.000001227 -0.000000791 0.000000117 40 1 0.000003393 -0.000000428 0.000001108 41 1 0.000002195 -0.000000300 0.000000712 42 1 0.000000079 -0.000001182 -0.000000499 43 1 -0.000000886 -0.000001495 -0.000001008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003635 RMS 0.000001160 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 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 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 102 DE= -2.32D-11 DEPred=-1.76D-12 R= 1.32D+01 Trust test= 1.32D+01 RLast= 6.07D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 Eigenvalues --- 0.00087 0.00335 0.00507 0.00616 0.00975 Eigenvalues --- 0.01170 0.01345 0.01520 0.01619 0.01840 Eigenvalues --- 0.01872 0.01883 0.01962 0.02086 0.02118 Eigenvalues --- 0.02120 0.02141 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02257 0.02281 Eigenvalues --- 0.02324 0.02379 0.02478 0.02502 0.02513 Eigenvalues --- 0.02724 0.02907 0.03841 0.04693 0.05416 Eigenvalues --- 0.05555 0.06407 0.06522 0.07177 0.07395 Eigenvalues --- 0.07957 0.08371 0.09127 0.11911 0.12717 Eigenvalues --- 0.14291 0.15771 0.15880 0.15949 0.15986 Eigenvalues --- 0.16004 0.16009 0.16017 0.16076 0.16098 Eigenvalues --- 0.16149 0.16751 0.19951 0.21447 0.22083 Eigenvalues --- 0.22715 0.23009 0.23158 0.23718 0.23823 Eigenvalues --- 0.23974 0.24352 0.24795 0.24919 0.25008 Eigenvalues --- 0.25189 0.25739 0.25872 0.26008 0.27130 Eigenvalues --- 0.28545 0.29756 0.33090 0.34213 0.34750 Eigenvalues --- 0.34943 0.35372 0.35528 0.35789 0.35865 Eigenvalues --- 0.35882 0.35933 0.35957 0.36116 0.36331 Eigenvalues --- 0.36451 0.36512 0.36844 0.38113 0.40966 Eigenvalues --- 0.41184 0.41337 0.42084 0.42442 0.42967 Eigenvalues --- 0.43992 0.45281 0.45717 0.46220 0.46298 Eigenvalues --- 0.46870 0.47167 0.47484 0.47743 0.50044 Eigenvalues --- 0.50347 0.52172 0.52271 0.52621 0.53460 Eigenvalues --- 0.54054 0.54855 0.55907 0.57424 0.57780 Eigenvalues --- 0.60894 0.67298 1.28870 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-3.45646078D-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= 8.71098588D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003263 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 3.33857 -0.00000 0.00000 -0.00000 -0.00000 3.33857 R2 3.16845 -0.00000 0.00000 0.00000 0.00000 3.16845 R3 2.54961 0.00000 0.00000 -0.00000 -0.00000 2.54961 R4 2.60348 0.00000 0.00000 0.00000 0.00000 2.60348 R5 1.82366 0.00000 0.00000 -0.00000 -0.00000 1.82366 R6 2.66043 0.00000 0.00000 -0.00000 -0.00000 2.66043 R7 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R8 2.49036 0.00000 0.00000 -0.00000 -0.00000 2.49036 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48893 0.00000 0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 -0.00000 0.00000 0.00000 0.00000 2.53972 R12 2.71945 0.00000 0.00000 -0.00000 -0.00000 2.71945 R13 2.53348 -0.00000 0.00000 -0.00000 -0.00000 2.53348 R14 2.51833 -0.00000 0.00000 0.00000 0.00000 2.51833 R15 2.19015 -0.00000 0.00000 -0.00000 -0.00000 2.19015 R16 2.03587 -0.00000 0.00000 -0.00000 -0.00000 2.03587 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92227 0.00000 0.00000 -0.00000 -0.00000 2.92227 R19 2.04700 0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05588 0.00000 0.00000 -0.00000 -0.00000 2.05588 R21 2.93882 -0.00000 0.00000 0.00000 0.00000 2.93882 R22 2.78266 -0.00000 0.00000 0.00000 0.00000 2.78266 R23 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R24 2.62786 0.00000 0.00000 0.00000 0.00000 2.62786 R25 2.61310 0.00000 0.00000 -0.00000 -0.00000 2.61310 R26 2.03952 -0.00000 0.00000 0.00000 0.00000 2.03952 R27 2.63003 -0.00000 0.00000 0.00000 0.00000 2.63003 R28 2.61775 0.00000 0.00000 -0.00000 -0.00000 2.61775 R29 2.05252 -0.00000 0.00000 -0.00000 -0.00000 2.05252 R30 2.58171 0.00000 0.00000 0.00000 0.00000 2.58171 R31 2.60113 0.00000 0.00000 0.00000 0.00000 2.60113 R32 2.04223 0.00000 0.00000 0.00000 0.00000 2.04223 R33 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R34 2.03616 -0.00000 0.00000 -0.00000 -0.00000 2.03616 R35 2.77325 0.00000 0.00000 0.00000 0.00000 2.77325 R36 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R37 2.64207 0.00000 0.00000 0.00000 0.00000 2.64207 R38 2.61230 0.00000 0.00000 -0.00000 -0.00000 2.61230 R39 2.04110 -0.00000 0.00000 -0.00000 -0.00000 2.04110 R40 2.64058 0.00000 0.00000 -0.00000 -0.00000 2.64058 R41 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R42 2.64229 0.00000 0.00000 0.00000 0.00000 2.64229 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61004 0.00000 0.00000 -0.00000 -0.00000 2.61004 R45 2.04086 0.00000 0.00000 0.00000 0.00000 2.04086 R46 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 A1 1.55281 -0.00000 0.00000 0.00000 0.00000 1.55281 A2 1.90712 0.00000 0.00000 0.00000 0.00000 1.90712 A3 1.78887 -0.00000 0.00000 -0.00000 -0.00000 1.78887 A4 1.78510 -0.00000 0.00000 -0.00000 -0.00000 1.78510 A5 1.91589 -0.00000 0.00000 -0.00000 -0.00000 1.91589 A6 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A7 2.25339 0.00000 0.00000 -0.00000 -0.00000 2.25339 A8 1.95723 -0.00000 0.00000 0.00000 0.00000 1.95723 A9 2.01034 0.00000 0.00000 0.00000 0.00000 2.01034 A10 2.15090 -0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 -0.00000 0.00000 -0.00000 -0.00000 2.12192 A12 1.92446 0.00000 0.00000 0.00000 0.00000 1.92446 A13 2.21970 -0.00000 0.00000 -0.00000 -0.00000 2.21970 A14 2.13902 0.00000 0.00000 0.00000 0.00000 2.13902 A15 1.92989 0.00000 0.00000 -0.00000 -0.00000 1.92989 A16 1.87877 -0.00000 0.00000 0.00000 0.00000 1.87877 A17 1.91740 0.00000 0.00000 -0.00000 -0.00000 1.91740 A18 1.92798 -0.00000 0.00000 0.00000 0.00000 1.92798 A19 1.88826 0.00000 0.00000 -0.00000 -0.00000 1.88826 A20 1.92181 -0.00000 0.00000 0.00000 0.00000 1.92181 A21 1.83125 0.00000 0.00000 0.00000 0.00000 1.83125 A22 1.95281 -0.00000 0.00000 -0.00000 -0.00000 1.95281 A23 1.95658 0.00000 0.00000 0.00000 0.00000 1.95658 A24 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A25 1.94803 0.00000 0.00000 0.00000 0.00000 1.94803 A26 1.85764 -0.00000 0.00000 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2.01429 -0.00000 0.00000 0.00000 0.00000 2.01429 A46 1.96825 0.00000 0.00000 -0.00000 -0.00000 1.96825 A47 2.19335 0.00000 0.00000 0.00000 0.00000 2.19335 A48 2.12024 -0.00000 0.00000 0.00000 0.00000 2.12024 A49 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A50 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10017 A51 2.22961 0.00000 0.00000 0.00000 0.00000 2.22961 A52 1.99306 -0.00000 0.00000 -0.00000 -0.00000 1.99306 A53 2.10157 -0.00000 0.00000 -0.00000 -0.00000 2.10157 A54 2.18851 0.00000 0.00000 0.00000 0.00000 2.18851 A55 2.12087 0.00000 0.00000 0.00000 0.00000 2.12087 A56 2.07865 -0.00000 0.00000 -0.00000 -0.00000 2.07865 A57 2.08366 -0.00000 0.00000 -0.00000 -0.00000 2.08366 A58 2.10324 0.00000 0.00000 0.00000 0.00000 2.10324 A59 2.10828 0.00000 0.00000 0.00000 0.00000 2.10828 A60 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07165 A61 2.08848 0.00000 0.00000 0.00000 0.00000 2.08848 A62 2.09983 -0.00000 0.00000 -0.00000 -0.00000 2.09983 A63 2.09488 0.00000 0.00000 0.00000 0.00000 2.09488 A64 2.09907 -0.00000 0.00000 -0.00000 -0.00000 2.09907 A65 2.09150 0.00000 0.00000 0.00000 0.00000 2.09150 A66 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A67 2.08761 0.00000 0.00000 0.00000 0.00000 2.08761 A68 2.09416 0.00000 0.00000 -0.00000 -0.00000 2.09416 A69 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A70 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A71 2.07958 0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A73 3.14200 0.00000 0.00000 -0.00000 -0.00000 3.14200 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00594 0.00000 0.00000 0.00000 0.00000 -0.00594 D2 3.08046 0.00000 0.00000 0.00000 0.00000 3.08046 D3 0.00231 -0.00000 0.00000 0.00000 0.00000 0.00231 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13792 D5 -2.84931 -0.00000 0.00000 0.00000 0.00000 -2.84931 D6 -0.76889 0.00000 0.00000 0.00000 0.00000 -0.76889 D7 1.31659 -0.00000 0.00000 -0.00000 -0.00000 1.31659 D8 0.00314 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 -3.10158 D64 0.08206 0.00000 0.00000 0.00000 0.00000 0.08206 D65 0.08592 0.00000 0.00000 0.00000 0.00000 0.08592 D66 -3.01363 0.00000 0.00000 0.00000 0.00000 -3.01363 D67 -0.03782 -0.00000 0.00000 -0.00000 -0.00000 -0.03782 D68 3.05958 -0.00000 0.00000 -0.00000 -0.00000 3.05958 D69 3.05048 0.00000 0.00000 -0.00000 -0.00000 3.05048 D70 -0.04363 -0.00000 0.00000 -0.00000 -0.00000 -0.04363 D71 0.08517 -0.00000 0.00000 0.00000 0.00000 0.08518 D72 -3.11610 0.00000 0.00000 0.00000 0.00000 -3.11610 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01683 -0.00000 0.00000 0.00000 0.00000 0.01683 D75 0.00174 0.00000 0.00000 -0.00000 -0.00000 0.00174 D76 3.13365 -0.00000 0.00000 0.00000 0.00000 3.13365 D77 -3.13332 0.00000 0.00000 -0.00001 -0.00001 -3.13333 D78 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D79 -3.08870 -0.00000 0.00000 -0.00005 -0.00005 -3.08875 D80 0.05394 -0.00000 0.00000 -0.00005 -0.00005 0.05390 D81 0.06313 -0.00000 0.00000 -0.00005 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-3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D106 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-5.026618D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232997 5.345029 7.761934 2 9 0 -0.190512 7.364947 1.404126 3 9 0 2.984918 10.101591 4.850506 4 8 0 2.750461 5.900375 5.089310 5 1 0 1.807522 5.708601 5.015879 6 7 0 4.881588 6.221712 1.538577 7 7 0 4.823720 8.230833 2.567273 8 7 0 4.701907 7.230230 3.467401 9 7 0 1.897492 7.717778 8.766772 10 7 0 -0.126129 9.166922 15.928867 11 6 0 4.932420 7.573724 1.431008 12 6 0 4.726902 6.044484 2.835252 13 6 0 4.432870 7.515269 4.852066 14 6 0 2.936215 7.293472 5.171724 15 6 0 2.054724 8.057728 4.143426 16 6 0 1.276308 7.346428 3.231461 17 6 0 0.556276 8.057438 2.289052 18 6 0 0.540319 9.448880 2.264300 19 6 0 1.343753 10.158559 3.141667 20 6 0 2.091767 9.443498 4.033643 21 6 0 2.580972 7.822246 6.499324 22 6 0 2.227456 7.106035 7.620356 23 6 0 1.797236 5.503446 9.373220 24 6 0 1.660103 6.849269 9.749259 25 6 0 1.279790 7.324116 11.084756 26 6 0 1.086433 6.437879 12.147340 27 6 0 0.724761 6.907747 13.396084 28 6 0 0.552445 8.280027 13.595319 29 6 0 0.745439 9.175295 12.538754 30 6 0 1.106542 8.695446 11.294972 31 6 0 0.178039 8.769365 14.883565 32 1 0 5.059800 8.087038 0.492427 33 1 0 4.632995 5.108154 3.356885 34 1 0 1.257850 6.267783 3.199762 35 1 0 -0.142558 9.934016 1.572896 36 1 0 2.587622 8.896363 6.618275 37 1 0 1.651096 4.629205 9.985859 38 1 0 1.220027 5.374654 12.011954 39 1 0 0.576699 6.220010 14.215262 40 1 0 0.611379 10.235038 12.697900 41 1 0 1.257382 9.376962 10.471298 42 1 0 4.710498 8.546198 5.035050 43 1 0 5.017473 6.852213 5.486241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097547 0.000000 3 F 5.627315 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802504 4.447514 4.551040 0.965040 0.000000 6 N 6.820101 5.201083 5.442398 4.153633 4.669561 7 N 6.482608 5.219692 3.477654 4.011247 4.631930 8 N 5.300237 5.311404 3.620186 2.864829 3.618094 9 N 2.598499 7.661122 4.711920 4.189777 4.256064 10 N 9.320469 14.636234 11.544795 11.680800 11.610008 11 C 7.234265 5.127255 4.677162 4.576485 5.108324 12 C 5.566057 5.288923 4.853439 3.001310 3.659335 13 C 4.244610 5.769449 2.964056 2.344071 3.191134 14 C 3.316644 4.896562 2.826851 1.407840 1.951935 15 C 4.525938 3.608988 2.354272 2.456200 2.518072 16 C 5.044406 2.343300 3.623751 2.777732 2.479680 17 C 6.334113 1.349196 4.078959 4.160386 3.810281 18 C 7.066168 2.369977 3.618087 5.045522 4.813178 19 C 6.731098 3.630053 2.369978 4.889199 4.850761 20 C 5.542341 4.055062 1.377705 3.755267 3.872343 21 C 2.802119 5.818185 2.842039 2.389656 2.695613 22 C 1.766696 6.674962 4.149599 2.851902 2.985376 23 C 1.676672 8.421567 6.558084 4.406595 4.362180 24 C 2.557422 8.563407 6.027480 4.878976 4.871113 25 C 3.983282 9.791733 7.034749 6.335241 6.302353 26 C 4.662695 10.858485 8.382769 7.271430 7.204828 27 C 6.038254 12.035523 9.398715 8.609341 8.534527 28 C 6.742911 12.248042 9.257795 9.101989 9.044016 29 C 6.300935 11.319598 8.061169 8.380898 8.351027 30 C 4.997655 10.063867 6.858329 7.001795 6.988535 31 C 8.164959 13.557415 10.503126 10.525013 10.459193 32 H 8.267718 5.377582 5.230336 5.589801 6.057714 33 H 5.022007 5.672089 5.466395 2.678217 3.331080 34 H 4.755607 2.554570 4.517278 2.435830 1.978157 35 H 8.062645 2.575053 4.533422 6.083172 5.788875 36 H 3.747757 6.103328 2.176103 3.367521 3.652130 37 H 2.407666 9.193581 7.622200 5.176936 5.088247 38 H 4.369171 10.884709 8.760428 7.109263 7.028637 39 H 6.719699 12.885057 10.419445 9.386714 9.295435 40 H 7.134816 11.680315 8.199578 9.014190 8.996268 41 H 4.954691 9.399904 5.924758 6.578885 6.597054 42 H 4.880716 6.212798 2.330436 3.293185 4.059507 43 H 3.899190 6.636991 3.885086 2.490560 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961774 6.874577 6.015462 0.000000 10 N 15.518761 14.279687 13.503660 7.582260 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781474 14.308888 13 C 3.585227 2.425917 1.439071 4.668412 12.091648 14 C 4.258275 3.350296 2.454870 3.766078 11.340365 15 C 4.259971 3.190856 2.854705 4.638493 12.036738 16 C 4.138706 3.715837 3.435680 5.582422 12.903687 17 C 4.758301 4.280018 4.388512 6.623826 13.701867 18 C 5.457830 4.463514 4.867102 6.864457 13.683714 19 C 5.530365 4.019481 4.467484 6.156772 12.909546 20 C 4.938457 3.329318 3.468719 5.041663 12.103385 21 C 5.697680 4.545095 3.747187 2.370522 9.902163 22 C 6.694362 5.791321 4.835843 1.340661 8.877948 23 C 8.450490 7.932160 6.804234 2.298064 7.752218 24 C 8.842347 7.968570 6.989953 1.332645 6.837375 25 C 10.262445 9.269794 8.351275 2.430962 5.370098 26 C 11.269241 10.438375 9.436144 3.704619 4.818498 27 C 12.583733 11.653976 10.700488 4.843757 3.498982 28 C 12.974713 11.826411 10.995219 5.043822 2.586985 29 C 12.117562 10.814565 10.085950 4.204693 3.500366 30 C 10.749771 9.497684 8.737527 2.823692 4.818168 31 C 14.377156 13.174347 12.375909 6.440304 1.158976 32 H 2.146073 2.093179 3.116517 8.865739 16.320039 33 H 2.146638 3.226606 2.126069 6.599999 14.041994 34 H 3.986620 4.119349 3.586010 5.788197 13.128233 35 H 6.246953 5.343551 5.862461 7.799061 14.376459 36 H 6.182182 4.674792 4.144178 2.545855 9.701792 37 H 9.183067 8.835874 7.652652 3.329590 7.685620 38 H 11.127271 10.504587 9.411485 4.059605 5.615660 39 H 13.387696 12.560105 11.556574 5.802917 3.480617 40 H 12.604442 11.153038 10.533917 4.841948 3.481945 41 H 10.143174 8.746770 8.094923 2.463340 5.634117 42 H 4.202122 2.490421 2.046795 4.746054 11.935389 43 H 4.000006 3.233961 2.078026 4.609269 11.868570 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249275 3.197754 1.546399 0.000000 15 C 3.984044 3.592354 2.540081 1.555157 0.000000 16 C 4.081722 3.709264 3.552288 2.553961 1.394116 17 C 4.485628 4.663094 4.678778 3.815436 2.384124 18 C 4.847797 5.426175 5.058393 4.340417 2.785649 19 C 4.741968 5.335279 4.410792 3.855618 2.433616 20 C 4.282414 4.464680 3.141439 2.575060 1.390604 21 C 5.592755 4.603355 2.497443 1.472522 2.425416 22 C 6.770790 5.501940 3.562970 2.556026 3.608962 23 C 8.786022 7.184754 5.606678 4.706807 5.825926 24 C 8.968066 7.606341 5.666947 4.772798 5.748171 25 C 10.324672 9.031852 6.987479 6.140735 7.022875 26 C 11.442095 10.006136 8.098175 7.267252 8.223390 27 C 12.700826 11.326673 9.333777 8.525222 9.418224 28 C 12.948108 11.755968 9.596198 8.809801 9.573116 29 C 11.978225 10.945866 8.685506 7.912894 8.569990 30 C 10.639239 9.576088 7.346313 6.542736 7.242261 31 C 14.317996 13.163547 10.968469 10.203217 10.926068 32 H 1.077335 3.125969 4.441443 5.199537 4.728756 33 H 3.142880 1.075933 2.840743 3.308824 3.995762 34 H 4.282108 3.495290 3.790394 2.785244 2.174722 35 H 5.598796 6.358746 6.126812 5.422442 3.867315 36 H 5.844245 5.198172 2.903765 2.187073 2.666865 37 H 9.624072 7.911686 6.513329 5.650287 6.786141 38 H 11.426907 9.846761 8.134408 7.308618 8.355199 39 H 13.573577 12.114438 10.208682 9.407720 10.344257 40 H 12.357057 11.479115 9.141009 8.408388 8.944437 41 H 9.923931 9.025085 6.717543 5.936740 6.512918 42 H 3.739529 3.331358 1.083224 2.176254 2.843718 43 H 4.119797 2.786502 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550701 4.677723 4.974498 4.273514 2.991214 22 C 4.497207 5.667523 6.084628 5.491584 4.283300 23 C 6.433441 7.632057 8.226971 7.791533 6.642428 24 C 6.547989 7.637591 8.002282 7.396739 6.291632 25 C 7.853327 8.855825 9.102850 8.433908 7.407380 26 C 8.964062 10.004493 10.345958 9.747401 8.710714 27 C 10.189024 11.167646 11.419632 10.775156 9.795614 28 C 10.430970 11.308458 11.391152 10.650534 9.754426 29 C 9.500120 10.312215 10.280143 9.467314 8.615188 30 C 8.177340 9.045244 9.079720 8.286939 7.365946 31 C 11.789931 12.620287 12.642739 11.881116 11.038008 32 H 4.729230 4.848759 5.041811 5.011853 4.815538 33 H 4.036452 5.143751 6.065117 6.030922 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948715 4.855135 4.842915 3.902198 2.688039 37 H 7.290107 8.496602 9.169818 8.804043 7.668147 38 H 8.999340 10.108052 10.586694 10.078841 8.998270 39 H 11.063550 12.066939 12.379516 11.778159 10.786643 40 H 9.919660 10.634335 10.463417 9.584561 8.825386 41 H 7.519219 8.317562 8.238578 7.371692 6.491843 42 H 4.060300 5.003694 5.087464 4.185640 2.943759 43 H 4.395974 5.619329 6.096597 5.470390 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404084 0.000000 25 C 4.792430 3.598290 2.551851 1.467539 0.000000 26 C 6.004182 4.716137 3.012333 2.499826 1.397100 27 C 7.200495 5.971301 4.393825 3.765318 2.413226 28 C 7.394432 6.315386 5.204328 4.250430 2.783114 29 C 6.455590 5.537947 4.960783 3.745437 2.413816 30 C 5.092609 4.157581 3.789334 2.470634 1.398124 31 C 8.773062 7.727935 6.606960 5.678414 4.211122 32 H 6.503654 7.732523 9.807536 9.938760 11.272442 33 H 4.631633 5.287281 6.662888 7.261681 8.710595 34 H 3.879963 4.602657 6.243936 6.587552 7.955466 35 H 6.012227 7.084223 9.178116 8.922901 9.965446 36 H 1.080704 2.083065 4.441433 3.854082 4.912416 37 H 4.818310 3.473108 1.077488 2.232654 2.933938 38 H 6.183200 4.826875 2.704195 2.736411 2.159554 39 H 8.131418 6.855860 5.044655 4.638417 3.393148 40 H 6.937089 6.179305 5.903196 4.610612 3.394477 41 H 4.466050 3.771739 4.062185 2.659465 2.142663 42 H 2.683857 3.863079 6.046913 5.865854 7.061316 43 H 2.811377 3.521799 5.224721 5.426349 6.748061 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785012 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423541 13.663369 13.857823 12.841808 11.519262 33 H 9.571749 10.922378 11.468967 10.768540 9.397753 34 H 8.950836 10.230284 10.611989 9.794538 8.452743 35 H 11.205010 12.235126 12.155548 11.027884 9.879932 36 H 6.234442 7.305035 7.293898 6.206732 4.909731 37 H 2.874396 4.204699 5.250119 5.291922 4.306349 38 H 1.080104 2.124024 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139423 1.079656 42 H 8.256121 9.406249 9.520423 8.510173 7.224777 43 H 7.745643 8.999782 9.366551 8.566501 7.241150 31 32 33 34 35 31 C 0.000000 32 H 15.211904 0.000000 33 H 12.888578 4.154640 0.000000 34 H 11.997298 5.009409 3.572258 0.000000 35 H 13.365369 5.625235 7.019791 4.248423 0.000000 36 H 8.610298 6.655275 5.400995 4.512644 5.829790 37 H 6.580148 10.663073 7.284532 6.992187 10.106243 38 H 4.566831 12.441880 9.307502 8.857417 11.472503 39 H 2.665477 14.556792 11.644488 11.036643 13.196233 40 H 2.667042 13.167229 11.389157 10.313664 11.154583 41 H 4.582822 10.756400 8.957251 7.908364 9.025059 42 H 10.843719 4.579112 3.826537 4.525510 6.120842 43 H 10.742686 5.144391 2.779158 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585174 2.201495 0.000000 39 H 8.301860 4.644658 2.446030 0.000000 40 H 6.531418 6.313600 4.946141 4.292323 0.000000 41 H 4.104424 4.788722 4.288762 4.944385 2.472119 42 H 2.671296 7.015218 8.421358 10.333235 8.852922 43 H 3.371087 6.043246 7.693420 9.814070 9.103033 41 42 43 41 H 0.000000 42 H 6.493610 0.000000 43 H 6.735238 1.779717 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): 0.3356619 0.0584123 0.0556087 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 2821.9893074473 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 = 2821.9541173224 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= 0.000049 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3024. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2894 1244. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1527. Iteration 1 A^-1*A deviation from orthogonality is 2.95D-15 for 3231 1773. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.49D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001221 -0.000000241 -0.000000583 2 9 -0.000001733 0.000002890 0.000000619 3 9 0.000001007 -0.000000040 0.000000371 4 8 -0.000001602 0.000000044 -0.000000588 5 1 -0.000001764 0.000000714 -0.000000355 6 7 -0.000002417 -0.000000415 -0.000001147 7 7 -0.000000842 -0.000000653 -0.000000616 8 7 -0.000001231 -0.000000829 -0.000000857 9 7 0.000000631 -0.000000282 0.000000082 10 7 0.000003645 -0.000000759 0.000001057 11 6 -0.000001604 -0.000000397 -0.000000829 12 6 -0.000002198 -0.000000634 -0.000001063 13 6 -0.000000660 -0.000000966 -0.000000635 14 6 -0.000000712 -0.000000062 -0.000000253 15 6 -0.000000486 0.000000772 0.000000142 16 6 -0.000001243 0.000001499 0.000000158 17 6 -0.000001042 0.000002217 0.000000586 18 6 -0.000000130 0.000002195 0.000000953 19 6 0.000000582 0.000001387 0.000000901 20 6 0.000000382 0.000000831 0.000000460 21 6 0.000000044 -0.000000207 -0.000000123 22 6 -0.000000082 -0.000000207 -0.000000125 23 6 -0.000000632 -0.000000370 -0.000000416 24 6 0.000000301 -0.000000398 0.000000010 25 6 0.000001054 -0.000000453 0.000000191 26 6 0.000000778 -0.000000608 0.000000009 27 6 0.000001452 -0.000000661 0.000000258 28 6 0.000002399 -0.000000637 0.000000609 29 6 0.000002639 -0.000000475 0.000000814 30 6 0.000001991 -0.000000428 0.000000573 31 6 0.000003049 -0.000000689 0.000000888 32 1 -0.000001533 -0.000000280 -0.000000725 33 1 -0.000002644 -0.000000716 -0.000001326 34 1 -0.000001935 0.000001508 -0.000000058 35 1 -0.000000037 0.000002819 0.000001245 36 1 0.000000761 -0.000000186 0.000000208 37 1 -0.000001023 -0.000000438 -0.000000574 38 1 0.000000060 -0.000000664 -0.000000285 39 1 0.000001236 -0.000000790 0.000000125 40 1 0.000003384 -0.000000437 0.000001107 41 1 0.000002179 -0.000000295 0.000000701 42 1 0.000000079 -0.000001172 -0.000000502 43 1 -0.000000880 -0.000001486 -0.000001011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003645 RMS 0.000001160 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 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 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 103 DE= 3.18D-11 DEPred=-5.03D-12 R=-6.33D+00 Trust test=-6.33D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 Eigenvalues --- 0.00088 0.00348 0.00513 0.00614 0.00970 Eigenvalues --- 0.01173 0.01345 0.01519 0.01620 0.01839 Eigenvalues --- 0.01872 0.01881 0.01967 0.02084 0.02118 Eigenvalues --- 0.02120 0.02139 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02232 0.02254 0.02257 0.02280 Eigenvalues --- 0.02324 0.02381 0.02478 0.02501 0.02512 Eigenvalues --- 0.02722 0.02909 0.03851 0.04691 0.05413 Eigenvalues --- 0.05554 0.06409 0.06523 0.07173 0.07360 Eigenvalues --- 0.07959 0.08369 0.09124 0.11865 0.12706 Eigenvalues --- 0.14223 0.15781 0.15871 0.15947 0.15985 Eigenvalues --- 0.16004 0.16009 0.16018 0.16079 0.16093 Eigenvalues --- 0.16147 0.16742 0.20029 0.21421 0.22083 Eigenvalues --- 0.22713 0.23007 0.23170 0.23724 0.23823 Eigenvalues --- 0.23974 0.24346 0.24794 0.24916 0.25010 Eigenvalues --- 0.25191 0.25734 0.25871 0.26006 0.27129 Eigenvalues --- 0.28559 0.29750 0.33109 0.34160 0.34745 Eigenvalues --- 0.34949 0.35362 0.35523 0.35791 0.35867 Eigenvalues --- 0.35884 0.35935 0.35959 0.36112 0.36331 Eigenvalues --- 0.36451 0.36508 0.36836 0.38056 0.40958 Eigenvalues --- 0.41192 0.41333 0.42008 0.42411 0.42970 Eigenvalues --- 0.44024 0.45275 0.45680 0.46223 0.46325 Eigenvalues --- 0.46823 0.47166 0.47491 0.47762 0.49974 Eigenvalues --- 0.50335 0.52117 0.52259 0.52627 0.53454 Eigenvalues --- 0.54048 0.54834 0.55777 0.57302 0.57713 Eigenvalues --- 0.60907 0.67282 1.28867 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-4.94803416D-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= 8.82473678D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003332 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 3.33857 -0.00000 0.00000 0.00000 0.00000 3.33857 R2 3.16845 -0.00000 0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 0.00000 0.00000 0.00000 0.00000 2.54961 R4 2.60348 -0.00000 0.00000 0.00000 0.00000 2.60348 R5 1.82366 -0.00000 0.00000 0.00000 0.00000 1.82366 R6 2.66043 0.00000 0.00000 0.00000 0.00000 2.66043 R7 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R8 2.49036 0.00000 0.00000 0.00000 0.00000 2.49036 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48893 -0.00000 0.00000 0.00000 0.00000 2.48893 R11 2.53972 -0.00000 0.00000 -0.00000 -0.00000 2.53972 R12 2.71945 0.00000 0.00000 0.00000 0.00000 2.71945 R13 2.53348 0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.51833 0.00000 0.00000 -0.00000 -0.00000 2.51833 R15 2.19015 -0.00000 0.00000 -0.00000 -0.00000 2.19015 R16 2.03587 0.00000 0.00000 0.00000 0.00000 2.03587 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92227 -0.00000 0.00000 0.00000 0.00000 2.92227 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05588 0.00000 0.00000 0.00000 0.00000 2.05588 R21 2.93882 0.00000 0.00000 -0.00000 -0.00000 2.93882 R22 2.78266 -0.00000 0.00000 -0.00000 -0.00000 2.78266 R23 2.63450 0.00000 0.00000 -0.00000 -0.00000 2.63450 R24 2.62786 -0.00000 0.00000 -0.00000 -0.00000 2.62786 R25 2.61310 -0.00000 0.00000 0.00000 0.00000 2.61310 R26 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R27 2.63003 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R28 2.61775 -0.00000 0.00000 -0.00000 -0.00000 2.61775 R29 2.05252 0.00000 0.00000 0.00000 0.00000 2.05252 R30 2.58171 -0.00000 0.00000 -0.00000 -0.00000 2.58171 R31 2.60113 0.00000 0.00000 -0.00000 -0.00000 2.60113 R32 2.04223 0.00000 0.00000 0.00000 0.00000 2.04223 R33 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R34 2.03616 0.00000 0.00000 0.00000 0.00000 2.03616 R35 2.77325 -0.00000 0.00000 -0.00000 -0.00000 2.77325 R36 2.64014 -0.00000 0.00000 -0.00000 -0.00000 2.64014 R37 2.64207 -0.00000 0.00000 -0.00000 -0.00000 2.64207 R38 2.61230 0.00000 0.00000 0.00000 0.00000 2.61230 R39 2.04110 0.00000 0.00000 0.00000 0.00000 2.04110 R40 2.64058 -0.00000 0.00000 0.00000 0.00000 2.64058 R41 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R42 2.64229 -0.00000 0.00000 0.00000 0.00000 2.64229 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R45 2.04086 -0.00000 0.00000 -0.00000 -0.00000 2.04086 R46 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 A1 1.55281 0.00000 0.00000 -0.00000 -0.00000 1.55281 A2 1.90712 -0.00000 0.00000 -0.00000 -0.00000 1.90712 A3 1.78887 0.00000 0.00000 0.00000 0.00000 1.78887 A4 1.78510 0.00000 0.00000 0.00000 0.00000 1.78510 A5 1.91589 0.00000 0.00000 0.00000 0.00000 1.91589 A6 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A7 2.25339 -0.00000 0.00000 0.00000 0.00000 2.25339 A8 1.95723 -0.00000 0.00000 -0.00000 -0.00000 1.95723 A9 2.01034 -0.00000 0.00000 -0.00000 -0.00000 2.01034 A10 2.15090 0.00000 0.00000 -0.00000 -0.00000 2.15090 A11 2.12192 0.00000 0.00000 0.00000 0.00000 2.12192 A12 1.92446 -0.00000 0.00000 -0.00000 -0.00000 1.92446 A13 2.21970 0.00000 0.00000 0.00000 0.00000 2.21970 A14 2.13902 0.00000 0.00000 -0.00000 -0.00000 2.13902 A15 1.92989 -0.00000 0.00000 0.00000 0.00000 1.92989 A16 1.87877 0.00000 0.00000 -0.00000 -0.00000 1.87877 A17 1.91740 -0.00000 0.00000 0.00000 0.00000 1.91740 A18 1.92798 0.00000 0.00000 -0.00000 -0.00000 1.92798 A19 1.88826 0.00000 0.00000 0.00000 0.00000 1.88826 A20 1.92181 -0.00000 0.00000 -0.00000 -0.00000 1.92181 A21 1.83125 -0.00000 0.00000 -0.00000 -0.00000 1.83125 A22 1.95281 0.00000 0.00000 0.00000 0.00000 1.95281 A23 1.95658 -0.00000 0.00000 -0.00000 -0.00000 1.95658 A24 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A25 1.94803 -0.00000 0.00000 -0.00000 -0.00000 1.94803 A26 1.85764 0.00000 0.00000 0.00000 0.00000 1.85764 A27 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A28 2.12566 -0.00000 0.00000 -0.00000 -0.00000 2.12566 A29 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 A30 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 A31 2.13967 -0.00000 0.00000 -0.00000 -0.00000 2.13967 A32 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A33 2.06157 0.00000 0.00000 -0.00000 -0.00000 2.06157 A34 2.08879 0.00000 0.00000 0.00000 0.00000 2.08879 A35 2.13195 -0.00000 0.00000 -0.00000 -0.00000 2.13195 A36 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A37 2.05453 0.00000 0.00000 0.00000 0.00000 2.05453 A38 2.14004 0.00000 0.00000 0.00000 0.00000 2.14004 A39 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 A40 2.03362 -0.00000 0.00000 0.00000 0.00000 2.03362 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.16342 -0.00000 0.00000 -0.00000 -0.00000 2.16342 A43 2.22609 -0.00000 0.00000 -0.00000 -0.00000 2.22609 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01429 0.00000 0.00000 -0.00000 -0.00000 2.01429 A46 1.96825 -0.00000 0.00000 0.00000 0.00000 1.96825 A47 2.19335 -0.00000 0.00000 -0.00000 -0.00000 2.19335 A48 2.12024 0.00000 0.00000 -0.00000 -0.00000 2.12024 A49 1.95338 -0.00000 0.00000 -0.00000 -0.00000 1.95338 A50 2.10017 0.00000 0.00000 0.00000 0.00000 2.10018 A51 2.22961 -0.00000 0.00000 -0.00000 -0.00000 2.22961 A52 1.99306 -0.00000 0.00000 0.00000 0.00000 1.99306 A53 2.10157 0.00000 0.00000 0.00000 0.00000 2.10157 A54 2.18851 -0.00000 0.00000 -0.00000 -0.00000 2.18851 A55 2.12087 -0.00000 0.00000 -0.00000 -0.00000 2.12087 A56 2.07865 0.00000 0.00000 0.00000 0.00000 2.07865 A57 2.08366 0.00000 0.00000 0.00000 0.00000 2.08366 A58 2.10324 -0.00000 0.00000 -0.00000 -0.00000 2.10324 A59 2.10828 -0.00000 0.00000 -0.00000 -0.00000 2.10828 A60 2.07165 0.00000 0.00000 0.00000 0.00000 2.07166 A61 2.08848 -0.00000 0.00000 -0.00000 -0.00000 2.08848 A62 2.09983 0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09488 0.00000 0.00000 -0.00000 -0.00000 2.09488 A64 2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A65 2.09150 -0.00000 0.00000 -0.00000 -0.00000 2.09150 A66 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A67 2.08761 -0.00000 0.00000 -0.00000 -0.00000 2.08761 A68 2.09416 -0.00000 0.00000 0.00000 0.00000 2.09416 A69 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A70 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A71 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A72 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A73 3.14200 -0.00000 0.00000 0.00000 0.00000 3.14200 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00594 -0.00000 0.00000 -0.00000 -0.00000 -0.00594 D2 3.08046 -0.00000 0.00000 -0.00000 -0.00000 3.08046 D3 0.00231 0.00000 0.00000 -0.00000 -0.00000 0.00231 D4 3.13792 0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.84931 -0.00000 0.00000 -0.00000 -0.00000 -2.84931 D6 -0.76889 -0.00000 0.00000 -0.00000 -0.00000 -0.76889 D7 1.31659 0.00000 0.00000 0.00000 0.00000 1.31659 D8 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D9 3.13666 -0.00000 0.00000 -0.00000 -0.00000 3.13666 D10 -0.01124 -0.00000 0.00000 -0.00000 -0.00000 -0.01124 D11 3.13337 -0.00000 0.00000 -0.00000 -0.00000 3.13337 D12 -0.01275 -0.00000 0.00000 -0.00000 -0.00000 -0.01275 D13 -3.04142 -0.00000 0.00000 -0.00000 -0.00000 -3.04142 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00595 D15 -3.12773 0.00000 0.00000 0.00000 0.00000 -3.12773 D16 0.01589 0.00000 0.00000 0.00000 0.00000 0.01589 D17 -3.12856 0.00000 0.00000 0.00000 0.00000 -3.12856 D18 3.03232 0.00000 0.00000 0.00000 0.00000 3.03233 D19 -0.11212 0.00000 0.00000 0.00000 0.00000 -0.11212 D20 1.76021 0.00000 0.00000 0.00000 0.00000 1.76021 D21 -0.34729 0.00000 0.00000 0.00000 0.00000 -0.34728 D22 -2.43999 0.00000 0.00000 0.00000 0.00000 -2.43999 D23 -1.24429 0.00000 0.00000 0.00000 0.00000 -1.24429 D24 2.93140 0.00000 0.00000 0.00000 0.00000 2.93140 D25 0.83869 0.00000 0.00000 0.00000 0.00000 0.83870 D26 0.00804 0.00000 0.00000 0.00000 0.00000 0.00804 D27 -3.08098 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0.10710 0.00000 0.00000 0.00000 0.00000 0.10711 D46 -3.02571 -0.00000 0.00000 0.00000 0.00000 -3.02570 D47 -1.94156 0.00000 0.00000 0.00001 0.00001 -1.94156 D48 1.20882 0.00000 0.00000 0.00000 0.00000 1.20882 D49 2.24751 0.00000 0.00000 0.00001 0.00001 2.24751 D50 -0.88530 0.00000 0.00000 0.00000 0.00000 -0.88530 D51 -3.08673 0.00000 0.00000 0.00000 0.00000 -3.08673 D52 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D53 -0.02846 -0.00000 0.00000 -0.00000 -0.00000 -0.02846 D54 3.05321 0.00000 0.00000 0.00000 0.00000 3.05321 D55 0.03888 -0.00000 0.00000 -0.00000 -0.00000 0.03888 D56 3.13427 0.00000 0.00000 -0.00000 -0.00000 3.13427 D57 -3.01772 -0.00000 0.00000 -0.00000 -0.00000 -3.01772 D58 0.07767 0.00000 0.00000 -0.00000 -0.00000 0.07767 D59 3.13592 -0.00000 0.00000 -0.00000 -0.00000 3.13592 D60 -0.05089 -0.00000 0.00000 0.00000 0.00000 -0.05089 D61 0.05206 -0.00000 0.00000 -0.00000 -0.00000 0.05206 D62 -3.13475 -0.00000 0.00000 0.00000 0.00000 -3.13475 D63 -3.10158 0.00000 0.00000 0.00000 0.00000 -3.10158 D64 0.08206 0.00000 0.00000 -0.00000 -0.00000 0.08206 D65 0.08592 0.00000 0.00000 -0.00000 -0.00000 0.08592 D66 -3.01363 0.00000 0.00000 -0.00000 -0.00000 -3.01363 D67 -0.03782 -0.00000 0.00000 0.00000 0.00000 -0.03782 D68 3.05958 0.00000 0.00000 0.00000 0.00000 3.05958 D69 3.05048 0.00000 0.00000 0.00000 0.00000 3.05048 D70 -0.04363 -0.00000 0.00000 0.00000 0.00000 -0.04363 D71 0.08518 0.00000 0.00000 -0.00000 -0.00000 0.08517 D72 -3.11610 -0.00000 0.00000 -0.00000 -0.00000 -3.11610 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01683 0.00000 0.00000 -0.00000 -0.00000 0.01683 D75 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00174 D76 3.13365 0.00000 0.00000 -0.00000 -0.00000 3.13365 D77 -3.13333 -0.00000 0.00000 0.00001 0.00001 -3.13332 D78 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D79 -3.08875 0.00000 0.00000 0.00005 0.00005 -3.08870 D80 0.05390 0.00000 0.00000 0.00005 0.00005 0.05395 D81 0.06308 0.00000 0.00000 0.00005 0.00005 0.06313 D82 -3.07746 0.00000 0.00000 0.00005 0.00005 -3.07741 D83 -3.13849 -0.00000 0.00000 -0.00000 -0.00000 -3.13849 D84 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D85 0.00205 -0.00000 0.00000 0.00000 0.00000 0.00205 D86 -3.13503 0.00000 0.00000 0.00000 0.00000 -3.13503 D87 3.13865 -0.00000 0.00000 0.00000 0.00000 3.13865 D88 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D89 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D90 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D91 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D94 -0.00379 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D97 3.13939 -0.00000 0.00000 -0.00000 -0.00000 3.13939 D98 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D106 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 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 0.000033 0.000004 NO Predicted change in Energy=-5.506822D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232975 5.345030 7.761929 2 9 0 -0.190500 7.364971 1.404108 3 9 0 2.984926 10.101591 4.850510 4 8 0 2.750442 5.900376 5.089307 5 1 0 1.807503 5.708608 5.015873 6 7 0 4.881588 6.221699 1.538584 7 7 0 4.823730 8.230820 2.567281 8 7 0 4.701905 7.230218 3.467407 9 7 0 1.897484 7.717779 8.766771 10 7 0 -0.126111 9.166916 15.928876 11 6 0 4.932432 7.573711 1.431016 12 6 0 4.726894 6.044472 2.835259 13 6 0 4.432863 7.515260 4.852071 14 6 0 2.936205 7.293471 5.171723 15 6 0 2.054724 8.057735 4.143421 16 6 0 1.276309 7.346441 3.231451 17 6 0 0.556287 8.057456 2.289039 18 6 0 0.540339 9.448898 2.264288 19 6 0 1.343772 10.158571 3.141661 20 6 0 2.091777 9.443504 4.033640 21 6 0 2.580961 7.822247 6.499323 22 6 0 2.227443 7.106036 7.620354 23 6 0 1.797219 5.503446 9.373218 24 6 0 1.660095 6.849270 9.749258 25 6 0 1.279788 7.324117 11.084757 26 6 0 1.086490 6.437883 12.147355 27 6 0 0.724823 6.907749 13.396101 28 6 0 0.552452 8.280024 13.595323 29 6 0 0.745387 9.175289 12.538745 30 6 0 1.106486 8.695441 11.294961 31 6 0 0.178053 8.769360 14.883572 32 1 0 5.059821 8.087024 0.492435 33 1 0 4.632975 5.108143 3.356891 34 1 0 1.257844 6.267795 3.199751 35 1 0 -0.142531 9.934039 1.572881 36 1 0 2.587617 8.896363 6.618275 37 1 0 1.651072 4.629206 9.985855 38 1 0 1.220130 5.374662 12.011978 39 1 0 0.576808 6.220015 14.215289 40 1 0 0.611285 10.235028 12.697881 41 1 0 1.257281 9.376954 10.471276 42 1 0 4.710497 8.546186 5.035056 43 1 0 5.017459 6.852199 5.486249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097555 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214524 0.000000 5 H 2.802506 4.447516 4.551040 0.965040 0.000000 6 N 6.820097 5.201080 5.442402 4.153632 4.669561 7 N 6.482606 5.219691 3.477660 4.011248 4.631931 8 N 5.300233 5.311402 3.620189 2.864829 3.618094 9 N 2.598499 7.661133 4.711920 4.189777 4.256066 10 N 9.320467 14.636257 11.544798 11.680800 11.610012 11 C 7.234263 5.127254 4.677168 4.576486 5.108326 12 C 5.566051 5.288920 4.853442 3.001309 3.659334 13 C 4.244606 5.769448 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407841 1.951935 15 C 4.525941 3.608988 2.354272 2.456200 2.518072 16 C 5.044412 2.343300 3.623751 2.777732 2.479682 17 C 6.334119 1.349196 4.078959 4.160386 3.810282 18 C 7.066174 2.369977 3.618088 5.045523 4.813179 19 C 6.731102 3.630053 2.369978 4.889199 4.850761 20 C 5.542343 4.055062 1.377705 3.755267 3.872343 21 C 2.802119 5.818188 2.842038 2.389656 2.695613 22 C 1.766697 6.674969 4.149598 2.851902 2.985377 23 C 1.676672 8.421580 6.558084 4.406595 4.362184 24 C 2.557422 8.563421 6.027479 4.878976 4.871116 25 C 3.983281 9.791750 7.034749 6.335241 6.302356 26 C 4.662694 10.858524 8.382766 7.271430 7.204841 27 C 6.038253 12.035562 9.398713 8.609341 8.534539 28 C 6.742910 12.248063 9.257797 9.101989 9.044020 29 C 6.300935 11.319598 8.061175 8.380897 8.351022 30 C 4.997654 10.063861 6.858334 7.001795 6.988530 31 C 8.164958 13.557437 10.503129 10.525013 10.459197 32 H 8.267716 5.377581 5.230342 5.589802 6.057716 33 H 5.022000 5.672085 5.466396 2.678214 3.331077 34 H 4.755612 2.554570 4.517278 2.435830 1.978159 35 H 8.062652 2.575053 4.533422 6.083172 5.788877 36 H 3.747757 6.103330 2.176102 3.367520 3.652130 37 H 2.407667 9.193595 7.622200 5.176937 5.088251 38 H 4.369170 10.884765 8.760421 7.109262 7.028656 39 H 6.719698 12.885110 10.419441 9.386715 9.295451 40 H 7.134815 11.680300 8.199587 9.014189 8.996258 41 H 4.954690 9.399877 5.924767 6.578884 6.597039 42 H 4.880713 6.212795 2.330436 3.293185 4.059507 43 H 3.899184 6.636991 3.885086 2.490561 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961772 6.874577 6.015459 0.000000 10 N 15.518758 14.279686 13.503656 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781471 14.308882 13 C 3.585227 2.425917 1.439071 4.668408 12.091642 14 C 4.258276 3.350298 2.454870 3.766078 11.340366 15 C 4.259972 3.190857 2.854705 4.638497 12.036746 16 C 4.138705 3.715837 3.435678 5.582429 12.903701 17 C 4.758300 4.280018 4.388510 6.623836 13.701887 18 C 5.457830 4.463515 4.867101 6.864467 13.683736 19 C 5.530367 4.019483 4.467484 6.156779 12.909562 20 C 4.938459 3.329321 3.468720 5.041667 12.103394 21 C 5.697680 4.545096 3.747187 2.370522 9.902164 22 C 6.694361 5.791321 4.835840 1.340661 8.877948 23 C 8.450485 7.932157 6.804229 2.298064 7.752217 24 C 8.842343 7.968568 6.989948 1.332645 6.837374 25 C 10.262441 9.269792 8.351270 2.430962 5.370098 26 C 11.269229 10.438362 9.436128 3.704618 4.818498 27 C 12.583722 11.653965 10.700473 4.843756 3.498982 28 C 12.974709 11.826410 10.995214 5.043823 2.586985 29 C 12.117566 10.814574 10.085956 4.204695 3.500366 30 C 10.749776 9.497694 8.737535 2.823694 4.818168 31 C 14.377153 13.174346 12.375905 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865740 16.320041 33 H 2.146638 3.226606 2.126069 6.599993 14.041985 34 H 3.986618 4.119348 3.586008 5.788204 13.128246 35 H 6.246953 5.343551 5.862460 7.799072 14.376485 36 H 6.182183 4.674795 4.144179 2.545855 9.701794 37 H 9.183063 8.835872 7.652647 3.329589 7.685615 38 H 11.127251 10.504565 9.411457 4.059602 5.615661 39 H 13.387680 12.560087 11.556552 5.802916 3.480617 40 H 12.604452 11.153054 10.533931 4.841950 3.481944 41 H 10.143186 8.746790 8.094942 2.463343 5.634118 42 H 4.202122 2.490420 2.046795 4.746051 11.935384 43 H 4.000006 3.233960 2.078026 4.609262 11.868559 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249276 3.197754 1.546400 0.000000 15 C 3.984046 3.592354 2.540080 1.555157 0.000000 16 C 4.081722 3.709262 3.552286 2.553961 1.394116 17 C 4.485629 4.663092 4.678777 3.815436 2.384124 18 C 4.847799 5.426174 5.058392 4.340417 2.785649 19 C 4.741971 5.335279 4.410791 3.855618 2.433616 20 C 4.282418 4.464681 3.141439 2.575060 1.390604 21 C 5.592756 4.603354 2.497442 1.472522 2.425418 22 C 6.770790 5.501937 3.562967 2.556026 3.608965 23 C 8.786019 7.184748 5.606672 4.706807 5.825931 24 C 8.968064 7.606335 5.666941 4.772798 5.748176 25 C 10.324671 9.031846 6.987473 6.140734 7.022881 26 C 11.442085 10.006120 8.098155 7.267249 8.223403 27 C 12.700816 11.326658 9.333759 8.525220 9.418237 28 C 12.948107 11.755962 9.596192 8.809801 9.573123 29 C 11.978233 10.945869 8.685513 7.912897 8.569992 30 C 10.639247 9.576093 7.346322 6.542739 7.242262 31 C 14.317995 13.163541 10.968463 10.203218 10.926077 32 H 1.077335 3.125969 4.441443 5.199539 4.728759 33 H 3.142880 1.075933 2.840743 3.308823 3.995760 34 H 4.282106 3.495287 3.790392 2.785243 2.174722 35 H 5.598797 6.358744 6.126811 5.422442 3.867315 36 H 5.844247 5.198172 2.903766 2.187073 2.666866 37 H 9.624069 7.911680 6.513325 5.650287 6.786146 38 H 11.426888 9.846736 8.134376 7.308613 8.355215 39 H 13.573563 12.114418 10.208656 9.407718 10.344273 40 H 12.357070 11.479125 9.141025 8.408392 8.944435 41 H 9.923947 9.025099 6.717566 5.936745 6.512910 42 H 3.739528 3.331359 1.083224 2.176254 2.843717 43 H 4.119797 2.786503 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550703 4.677726 4.974500 4.273516 2.991215 22 C 4.497212 5.667529 6.084634 5.491588 4.283303 23 C 6.433449 7.632068 8.226981 7.791540 6.642432 24 C 6.547998 7.637602 8.002293 7.396747 6.291637 25 C 7.853338 8.855839 9.102865 8.433919 7.407387 26 C 8.964086 10.004525 10.345990 9.747422 8.710725 27 C 10.189047 11.167679 11.419664 10.775179 9.795626 28 C 10.430982 11.308475 11.391171 10.650549 9.754435 29 C 9.500121 10.312215 10.280145 9.467318 8.615191 30 C 8.177337 9.045241 9.079718 8.286939 7.365948 31 C 11.789944 12.620306 12.642759 11.881132 11.038018 32 H 4.729231 4.848761 5.041814 5.011858 4.815543 33 H 4.036449 5.143748 6.065114 6.030920 5.070605 34 H 1.079269 2.127079 3.392539 3.892157 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948716 4.855136 4.842917 3.902200 2.688040 37 H 7.290116 8.496613 9.169829 8.804050 7.668152 38 H 8.999373 10.108096 10.586736 10.078869 8.998284 39 H 11.063582 12.066982 12.379558 11.778188 10.786658 40 H 9.919652 10.634324 10.463408 9.584557 8.825387 41 H 7.519203 8.317540 8.238558 7.371680 6.491839 42 H 4.060298 5.003691 5.087461 4.185638 2.943757 43 H 4.395974 5.619328 6.096596 5.470389 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792431 3.598290 2.551850 1.467538 0.000000 26 C 6.004180 4.716136 3.012332 2.499826 1.397100 27 C 7.200493 5.971300 4.393824 3.765317 2.413226 28 C 7.394433 6.315386 5.204326 4.250429 2.783114 29 C 6.455593 5.537948 4.960781 3.745437 2.413816 30 C 5.092612 4.157582 3.789333 2.470633 1.398124 31 C 8.773063 7.727935 6.606959 5.678413 4.211122 32 H 6.503656 7.732524 9.807534 9.938759 11.272442 33 H 4.631630 5.287276 6.662880 7.261673 8.710586 34 H 3.879965 4.602662 6.243945 6.587561 7.955476 35 H 6.012230 7.084230 9.178128 8.922915 9.965464 36 H 1.080704 2.083065 4.441432 3.854081 4.912416 37 H 4.818310 3.473109 1.077488 2.232654 2.933936 38 H 6.183195 4.826872 2.704195 2.736410 2.159553 39 H 8.131416 6.855859 5.044654 4.638416 3.393148 40 H 6.937094 6.179307 5.903193 4.610612 3.394477 41 H 4.466056 3.771742 4.062183 2.659465 2.142663 42 H 2.683857 3.863076 6.046908 5.865849 7.061310 43 H 2.811375 3.521794 5.224711 5.426339 6.748050 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423533 13.663362 13.857824 12.841816 11.519271 33 H 9.571730 10.922361 11.468958 10.768541 9.397755 34 H 8.950861 10.230308 10.612001 9.794537 8.452739 35 H 11.205048 12.235165 12.155570 11.027887 9.879930 36 H 6.234439 7.305033 7.293900 6.206737 4.909737 37 H 2.874394 4.204696 5.250114 5.291917 4.306344 38 H 1.080104 2.124025 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256099 9.406229 9.520418 8.510183 7.224790 43 H 7.745612 8.999754 9.366539 8.566508 7.241160 31 32 33 34 35 31 C 0.000000 32 H 15.211905 0.000000 33 H 12.888570 4.154640 0.000000 34 H 11.997310 5.009409 3.572254 0.000000 35 H 13.365394 5.625237 7.019788 4.248423 0.000000 36 H 8.610300 6.655279 5.400993 4.512645 5.829792 37 H 6.580144 10.663071 7.284524 6.992197 10.106256 38 H 4.566832 12.441864 9.307474 8.857452 11.472555 39 H 2.665477 14.556780 11.644465 11.036674 13.196284 40 H 2.667042 13.167244 11.389164 10.313654 11.154572 41 H 4.582822 10.756416 8.957262 7.908346 9.025035 42 H 10.843714 4.579111 3.826538 4.525508 6.120839 43 H 10.742674 5.144391 2.779159 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585167 2.201497 0.000000 39 H 8.301856 4.644656 2.446031 0.000000 40 H 6.531426 6.313595 4.946141 4.292323 0.000000 41 H 4.104434 4.788717 4.288762 4.944385 2.472119 42 H 2.671297 7.015214 8.421322 10.333206 8.852944 43 H 3.371086 6.043237 7.693371 9.814030 9.103052 41 42 43 41 H 0.000000 42 H 6.493640 0.000000 43 H 6.735267 1.779717 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): 0.3356623 0.0584122 0.0556086 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 2821.9890737001 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 = 2821.9538835767 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2013. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 2990 2897. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2013. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3054 2974. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.59D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001204 -0.000000260 -0.000000566 2 9 -0.000001742 0.000002885 0.000000622 3 9 0.000001049 -0.000000007 0.000000406 4 8 -0.000001625 0.000000079 -0.000000598 5 1 -0.000001769 0.000000690 -0.000000361 6 7 -0.000002456 -0.000000416 -0.000001141 7 7 -0.000000836 -0.000000640 -0.000000604 8 7 -0.000001248 -0.000000777 -0.000000835 9 7 0.000000617 -0.000000292 0.000000106 10 7 0.000003632 -0.000000761 0.000001045 11 6 -0.000001594 -0.000000447 -0.000000798 12 6 -0.000002154 -0.000000639 -0.000001124 13 6 -0.000000653 -0.000000953 -0.000000681 14 6 -0.000000685 -0.000000048 -0.000000315 15 6 -0.000000481 0.000000706 0.000000183 16 6 -0.000001206 0.000001489 0.000000211 17 6 -0.000001040 0.000002181 0.000000581 18 6 -0.000000157 0.000002186 0.000000920 19 6 0.000000554 0.000001554 0.000000852 20 6 0.000000357 0.000000713 0.000000491 21 6 0.000000028 -0.000000146 -0.000000066 22 6 -0.000000128 -0.000000234 -0.000000112 23 6 -0.000000611 -0.000000383 -0.000000440 24 6 0.000000367 -0.000000368 -0.000000044 25 6 0.000001026 -0.000000458 0.000000179 26 6 0.000000767 -0.000000607 0.000000032 27 6 0.000001424 -0.000000686 0.000000245 28 6 0.000002384 -0.000000621 0.000000642 29 6 0.000002674 -0.000000480 0.000000804 30 6 0.000001992 -0.000000405 0.000000578 31 6 0.000003079 -0.000000698 0.000000881 32 1 -0.000001541 -0.000000280 -0.000000713 33 1 -0.000002633 -0.000000716 -0.000001332 34 1 -0.000001932 0.000001505 -0.000000067 35 1 -0.000000032 0.000002817 0.000001255 36 1 0.000000757 -0.000000206 0.000000203 37 1 -0.000001023 -0.000000431 -0.000000600 38 1 0.000000031 -0.000000652 -0.000000269 39 1 0.000001226 -0.000000790 0.000000117 40 1 0.000003395 -0.000000429 0.000001109 41 1 0.000002198 -0.000000298 0.000000713 42 1 0.000000080 -0.000001184 -0.000000499 43 1 -0.000000887 -0.000001495 -0.000001009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003632 RMS 0.000001161 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 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 22 23 24 104 DE= -3.00D-11 DEPred=-5.51D-12 R= 5.45D+00 Trust test= 5.45D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00087 0.00333 0.00509 0.00618 0.00977 Eigenvalues --- 0.01172 0.01345 0.01524 0.01619 0.01840 Eigenvalues --- 0.01871 0.01885 0.01961 0.02086 0.02118 Eigenvalues --- 0.02121 0.02143 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02282 Eigenvalues --- 0.02325 0.02379 0.02478 0.02503 0.02514 Eigenvalues --- 0.02721 0.02912 0.03866 0.04704 0.05413 Eigenvalues --- 0.05554 0.06398 0.06529 0.07176 0.07374 Eigenvalues --- 0.07960 0.08373 0.09130 0.11929 0.12718 Eigenvalues --- 0.14296 0.15787 0.15879 0.15949 0.15988 Eigenvalues --- 0.16004 0.16009 0.16018 0.16083 0.16098 Eigenvalues --- 0.16146 0.16750 0.20020 0.21452 0.22088 Eigenvalues --- 0.22716 0.23008 0.23194 0.23723 0.23824 Eigenvalues --- 0.24000 0.24374 0.24795 0.24920 0.25017 Eigenvalues --- 0.25193 0.25737 0.25871 0.26016 0.27122 Eigenvalues --- 0.28546 0.29758 0.33133 0.34176 0.34755 Eigenvalues --- 0.34956 0.35360 0.35523 0.35794 0.35868 Eigenvalues --- 0.35885 0.35937 0.35961 0.36112 0.36332 Eigenvalues --- 0.36453 0.36510 0.36830 0.38039 0.40962 Eigenvalues --- 0.41177 0.41357 0.42073 0.42477 0.42970 Eigenvalues --- 0.44040 0.45280 0.45673 0.46225 0.46337 Eigenvalues --- 0.46786 0.47168 0.47487 0.47778 0.49924 Eigenvalues --- 0.50329 0.52151 0.52339 0.52638 0.53456 Eigenvalues --- 0.54060 0.54846 0.55671 0.57204 0.57714 Eigenvalues --- 0.60906 0.67296 1.28865 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-6.16855434D-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= 8.65304549D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004321 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 3.33857 -0.00000 0.00000 -0.00000 -0.00000 3.33857 R2 3.16845 -0.00000 0.00000 0.00000 0.00000 3.16845 R3 2.54961 0.00000 0.00000 -0.00000 -0.00000 2.54961 R4 2.60348 0.00000 0.00000 -0.00000 -0.00000 2.60348 R5 1.82366 0.00000 0.00000 -0.00000 -0.00000 1.82366 R6 2.66043 0.00000 0.00000 -0.00000 -0.00000 2.66043 R7 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R8 2.49036 0.00000 0.00000 -0.00000 -0.00000 2.49036 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48893 0.00000 0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 0.00000 0.00000 0.00000 0.00000 2.53972 R12 2.71945 0.00000 0.00000 -0.00000 -0.00000 2.71945 R13 2.53348 -0.00000 0.00000 -0.00000 -0.00000 2.53348 R14 2.51833 -0.00000 0.00000 0.00000 0.00000 2.51833 R15 2.19015 -0.00000 0.00000 0.00000 0.00000 2.19015 R16 2.03587 -0.00000 0.00000 -0.00000 -0.00000 2.03587 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92227 0.00000 0.00000 -0.00000 -0.00000 2.92227 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05588 0.00000 0.00000 -0.00000 -0.00000 2.05588 R21 2.93882 -0.00000 0.00000 0.00000 0.00000 2.93882 R22 2.78266 -0.00000 0.00000 0.00000 0.00000 2.78266 R23 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R24 2.62786 0.00000 0.00000 0.00000 0.00000 2.62786 R25 2.61310 0.00000 0.00000 -0.00000 -0.00000 2.61310 R26 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R27 2.63003 0.00000 0.00000 0.00000 0.00000 2.63003 R28 2.61775 0.00000 0.00000 -0.00000 -0.00000 2.61775 R29 2.05252 -0.00000 0.00000 -0.00000 -0.00000 2.05252 R30 2.58171 0.00000 0.00000 0.00000 0.00000 2.58171 R31 2.60113 -0.00000 0.00000 0.00000 0.00000 2.60113 R32 2.04223 -0.00000 0.00000 -0.00000 -0.00000 2.04223 R33 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R34 2.03616 -0.00000 0.00000 -0.00000 -0.00000 2.03616 R35 2.77325 0.00000 0.00000 0.00000 0.00000 2.77325 R36 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R37 2.64207 0.00000 0.00000 0.00000 0.00000 2.64207 R38 2.61230 -0.00000 0.00000 -0.00000 -0.00000 2.61230 R39 2.04110 -0.00000 0.00000 -0.00000 -0.00000 2.04110 R40 2.64058 -0.00000 0.00000 -0.00000 -0.00000 2.64058 R41 2.04052 -0.00000 0.00000 0.00000 0.00000 2.04052 R42 2.64229 0.00000 0.00000 -0.00000 -0.00000 2.64229 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R45 2.04086 0.00000 0.00000 0.00000 0.00000 2.04086 R46 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 A1 1.55281 -0.00000 0.00000 0.00000 0.00000 1.55281 A2 1.90712 0.00000 0.00000 0.00000 0.00000 1.90712 A3 1.78887 -0.00000 0.00000 -0.00000 -0.00000 1.78887 A4 1.78510 -0.00000 0.00000 -0.00000 -0.00000 1.78510 A5 1.91589 -0.00000 0.00000 -0.00000 -0.00000 1.91589 A6 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A7 2.25339 0.00000 0.00000 -0.00000 -0.00000 2.25339 A8 1.95723 -0.00000 0.00000 0.00000 0.00000 1.95723 A9 2.01034 0.00000 0.00000 0.00000 0.00000 2.01034 A10 2.15090 -0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 -0.00000 0.00000 -0.00000 -0.00000 2.12192 A12 1.92446 0.00000 0.00000 0.00000 0.00000 1.92446 A13 2.21970 -0.00000 0.00000 -0.00000 -0.00000 2.21970 A14 2.13902 -0.00000 0.00000 0.00000 0.00000 2.13902 A15 1.92989 0.00000 0.00000 -0.00000 -0.00000 1.92989 A16 1.87877 -0.00000 0.00000 0.00000 0.00000 1.87877 A17 1.91740 0.00000 0.00000 -0.00000 -0.00000 1.91740 A18 1.92798 -0.00000 0.00000 0.00000 0.00000 1.92798 A19 1.88826 0.00000 0.00000 -0.00000 -0.00000 1.88826 A20 1.92181 -0.00000 0.00000 0.00000 0.00000 1.92181 A21 1.83125 0.00000 0.00000 0.00000 0.00000 1.83126 A22 1.95281 -0.00000 0.00000 -0.00000 -0.00000 1.95281 A23 1.95658 0.00000 0.00000 0.00000 0.00000 1.95658 A24 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A25 1.94803 0.00000 0.00000 0.00000 0.00000 1.94803 A26 1.85764 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0.00000 0.00000 0.00000 2.09488 A64 2.09907 -0.00000 0.00000 -0.00000 -0.00000 2.09907 A65 2.09150 0.00000 0.00000 0.00000 0.00000 2.09150 A66 2.09262 -0.00000 0.00000 0.00000 0.00000 2.09262 A67 2.08761 0.00000 0.00000 0.00000 0.00000 2.08761 A68 2.09416 -0.00000 0.00000 -0.00000 -0.00000 2.09416 A69 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A70 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A71 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A73 3.14200 0.00000 0.00000 -0.00000 -0.00000 3.14200 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D1 -0.00594 0.00000 0.00000 0.00000 0.00000 -0.00594 D2 3.08046 0.00000 0.00000 0.00000 0.00000 3.08046 D3 0.00231 -0.00000 0.00000 0.00000 0.00000 0.00231 D4 3.13792 -0.00000 0.00000 0.00001 0.00001 3.13793 D5 -2.84931 -0.00000 0.00000 0.00000 0.00000 -2.84931 D6 -0.76889 0.00000 0.00000 0.00000 0.00000 -0.76888 D7 1.31659 -0.00000 0.00000 -0.00000 -0.00000 1.31659 D8 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0.00000 1.01622 D45 0.10711 -0.00000 0.00000 -0.00001 -0.00001 0.10710 D46 -3.02570 -0.00000 0.00000 -0.00000 -0.00000 -3.02571 D47 -1.94156 -0.00000 0.00000 -0.00001 -0.00001 -1.94156 D48 1.20882 -0.00000 0.00000 -0.00000 -0.00000 1.20882 D49 2.24751 -0.00000 0.00000 -0.00001 -0.00001 2.24751 D50 -0.88530 -0.00000 0.00000 -0.00000 -0.00000 -0.88530 D51 -3.08673 -0.00000 0.00000 -0.00000 -0.00000 -3.08673 D52 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D53 -0.02846 -0.00000 0.00000 0.00000 0.00000 -0.02846 D54 3.05321 0.00000 0.00000 -0.00000 -0.00000 3.05321 D55 0.03888 0.00000 0.00000 0.00000 0.00000 0.03888 D56 3.13427 0.00000 0.00000 0.00000 0.00000 3.13427 D57 -3.01772 -0.00000 0.00000 0.00000 0.00000 -3.01772 D58 0.07767 0.00000 0.00000 0.00000 0.00000 0.07767 D59 3.13592 0.00000 0.00000 0.00000 0.00000 3.13592 D60 -0.05089 -0.00000 0.00000 -0.00000 -0.00000 -0.05089 D61 0.05206 -0.00000 0.00000 0.00000 0.00000 0.05206 D62 -3.13475 -0.00000 0.00000 0.00000 0.00000 -3.13475 D63 -3.10158 0.00000 0.00000 -0.00000 -0.00000 -3.10158 D64 0.08206 0.00000 0.00000 0.00000 0.00000 0.08206 D65 0.08592 0.00000 0.00000 0.00000 0.00000 0.08592 D66 -3.01363 0.00000 0.00000 0.00000 0.00000 -3.01363 D67 -0.03782 -0.00000 0.00000 -0.00000 -0.00000 -0.03782 D68 3.05958 -0.00000 0.00000 -0.00000 -0.00000 3.05958 D69 3.05048 0.00000 0.00000 -0.00000 -0.00000 3.05048 D70 -0.04363 -0.00000 0.00000 -0.00000 -0.00000 -0.04363 D71 0.08517 -0.00000 0.00000 0.00000 0.00000 0.08518 D72 -3.11610 0.00000 0.00000 0.00001 0.00001 -3.11609 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01683 -0.00000 0.00000 0.00000 0.00000 0.01683 D75 0.00174 0.00000 0.00000 -0.00000 -0.00000 0.00174 D76 3.13365 -0.00000 0.00000 0.00000 0.00000 3.13365 D77 -3.13332 0.00000 0.00000 -0.00001 -0.00001 -3.13333 D78 -0.00141 -0.00000 0.00000 -0.00001 -0.00001 -0.00142 D79 -3.08870 -0.00000 0.00000 -0.00007 -0.00007 -3.08877 D80 0.05395 -0.00000 0.00000 -0.00006 -0.00006 0.05388 D81 0.06313 -0.00000 0.00000 -0.00007 -0.00007 0.06306 D82 -3.07741 -0.00000 0.00000 -0.00007 -0.00007 -3.07748 D83 -3.13849 0.00000 0.00000 0.00000 0.00000 -3.13849 D84 0.00762 -0.00000 0.00000 -0.00000 -0.00000 0.00762 D85 0.00205 0.00000 0.00000 -0.00000 -0.00000 0.00205 D86 -3.13503 -0.00000 0.00000 -0.00001 -0.00001 -3.13504 D87 3.13865 0.00000 0.00000 -0.00000 -0.00000 3.13865 D88 -0.00152 -0.00000 0.00000 -0.00000 -0.00000 -0.00152 D89 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D90 3.14110 -0.00000 0.00000 0.00000 0.00000 3.14110 D91 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13655 0.00000 0.00000 0.00001 0.00001 3.13655 D94 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00379 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14090 0.00000 0.00000 -0.00000 -0.00000 3.14090 D97 3.13939 0.00000 0.00000 0.00000 0.00000 3.13939 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00193 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D106 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000267 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-8.696491D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233004 5.345029 7.761935 2 9 0 -0.190515 7.364940 1.404132 3 9 0 2.984915 10.101591 4.850505 4 8 0 2.750467 5.900375 5.089311 5 1 0 1.807528 5.708599 5.015881 6 7 0 4.881588 6.221716 1.538574 7 7 0 4.823716 8.230837 2.567271 8 7 0 4.701908 7.230234 3.467399 9 7 0 1.897495 7.717777 8.766772 10 7 0 -0.126135 9.166923 15.928864 11 6 0 4.932416 7.573728 1.431005 12 6 0 4.726905 6.044488 2.835250 13 6 0 4.432872 7.515272 4.852064 14 6 0 2.936218 7.293472 5.171725 15 6 0 2.054724 8.057727 4.143427 16 6 0 1.276308 7.346424 3.231464 17 6 0 0.556273 8.057432 2.289056 18 6 0 0.540313 9.448875 2.264303 19 6 0 1.343748 10.158555 3.141669 20 6 0 2.091765 9.443496 4.033643 21 6 0 2.580975 7.822246 6.499324 22 6 0 2.227460 7.106035 7.620357 23 6 0 1.797241 5.503445 9.373221 24 6 0 1.660106 6.849269 9.749259 25 6 0 1.279791 7.324116 11.084755 26 6 0 1.086417 6.437878 12.147336 27 6 0 0.724743 6.907747 13.396079 28 6 0 0.552442 8.280028 13.595317 29 6 0 0.745454 9.175297 12.538757 30 6 0 1.106559 8.695448 11.294976 31 6 0 0.178035 8.769366 14.883563 32 1 0 5.059792 8.087042 0.492424 33 1 0 4.633001 5.108158 3.356883 34 1 0 1.257852 6.267779 3.199766 35 1 0 -0.142566 9.934009 1.572901 36 1 0 2.587625 8.896363 6.618275 37 1 0 1.651103 4.629204 9.985859 38 1 0 1.219997 5.374652 12.011947 39 1 0 0.576667 6.220009 14.215254 40 1 0 0.611406 10.235041 12.697905 41 1 0 1.257412 9.376964 10.471304 42 1 0 4.710499 8.546201 5.035048 43 1 0 5.017477 6.852216 5.486238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097544 0.000000 3 F 5.627315 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802503 4.447513 4.551040 0.965040 0.000000 6 N 6.820102 5.201083 5.442396 4.153633 4.669560 7 N 6.482608 5.219692 3.477653 4.011247 4.631929 8 N 5.300238 5.311405 3.620185 2.864829 3.618094 9 N 2.598499 7.661119 4.711921 4.189777 4.256063 10 N 9.320469 14.636226 11.544794 11.680800 11.610007 11 C 7.234266 5.127255 4.677160 4.576485 5.108323 12 C 5.566058 5.288924 4.853438 3.001311 3.659335 13 C 4.244611 5.769450 2.964055 2.344071 3.191134 14 C 3.316644 4.896562 2.826851 1.407840 1.951935 15 C 4.525937 3.608988 2.354272 2.456200 2.518071 16 C 5.044404 2.343300 3.623751 2.777732 2.479679 17 C 6.334110 1.349196 4.078959 4.160386 3.810280 18 C 7.066166 2.369977 3.618087 5.045522 4.813177 19 C 6.731097 3.630053 2.369978 4.889199 4.850760 20 C 5.542340 4.055062 1.377705 3.755266 3.872343 21 C 2.802119 5.818185 2.842039 2.389656 2.695613 22 C 1.766696 6.674960 4.149599 2.851902 2.985375 23 C 1.676672 8.421563 6.558085 4.406595 4.362179 24 C 2.557422 8.563402 6.027480 4.878976 4.871112 25 C 3.983282 9.791728 7.034749 6.335241 6.302352 26 C 4.662695 10.858473 8.382770 7.271430 7.204825 27 C 6.038255 12.035511 9.398716 8.609341 8.534524 28 C 6.742912 12.248035 9.257794 9.101989 9.044016 29 C 6.300936 11.319598 8.061168 8.380898 8.351028 30 C 4.997655 10.063868 6.858328 7.001796 6.988537 31 C 8.164960 13.557408 10.503126 10.525013 10.459192 32 H 8.267718 5.377581 5.230334 5.589800 6.057712 33 H 5.022010 5.672091 5.466394 2.678218 3.331081 34 H 4.755605 2.554570 4.517278 2.435830 1.978156 35 H 8.062642 2.575053 4.533422 6.083171 5.788874 36 H 3.747757 6.103328 2.176103 3.367521 3.652131 37 H 2.407666 9.193577 7.622200 5.176936 5.088246 38 H 4.369172 10.884692 8.760430 7.109263 7.028631 39 H 6.719700 12.885040 10.419446 9.386714 9.295430 40 H 7.134816 11.680320 8.199576 9.014190 8.996271 41 H 4.954691 9.399912 5.924756 6.578886 6.597058 42 H 4.880717 6.212799 2.330436 3.293185 4.059507 43 H 3.899192 6.636991 3.885087 2.490560 3.439893 6 7 8 9 10 6 N 0.000000 7 N 2.257905 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961774 6.874577 6.015462 0.000000 10 N 15.518762 14.279687 13.503662 7.582260 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781475 14.308890 13 C 3.585227 2.425917 1.439071 4.668413 12.091650 14 C 4.258275 3.350296 2.454870 3.766078 11.340365 15 C 4.259971 3.190855 2.854705 4.638491 12.036735 16 C 4.138706 3.715837 3.435681 5.582419 12.903682 17 C 4.758301 4.280017 4.388513 6.623824 13.701861 18 C 5.457829 4.463513 4.867102 6.864455 13.683708 19 C 5.530364 4.019479 4.467483 6.156770 12.909541 20 C 4.938456 3.329317 3.468719 5.041661 12.103382 21 C 5.697680 4.545094 3.747187 2.370522 9.902162 22 C 6.694363 5.791321 4.835843 1.340661 8.877948 23 C 8.450491 7.932161 6.804236 2.298064 7.752219 24 C 8.842348 7.968571 6.989955 1.332645 6.837375 25 C 10.262446 9.269794 8.351277 2.430962 5.370098 26 C 11.269244 10.438379 9.436150 3.704619 4.818498 27 C 12.583736 11.653979 10.700492 4.843757 3.498982 28 C 12.974714 11.826411 10.995220 5.043822 2.586985 29 C 12.117560 10.814563 10.085948 4.204692 3.500366 30 C 10.749770 9.497681 8.737525 2.823691 4.818168 31 C 14.377157 13.174347 12.375911 6.440304 1.158976 32 H 2.146073 2.093179 3.116517 8.865738 16.320039 33 H 2.146637 3.226606 2.126069 6.600001 14.041997 34 H 3.986620 4.119349 3.586011 5.788195 13.128229 35 H 6.246953 5.343550 5.862461 7.799058 14.376452 36 H 6.182181 4.674791 4.144177 2.545856 9.701791 37 H 9.183069 8.835875 7.652653 3.329590 7.685621 38 H 11.127277 10.504594 9.411493 4.059606 5.615660 39 H 13.387701 12.560110 11.556581 5.802917 3.480617 40 H 12.604439 11.153033 10.533913 4.841947 3.481945 41 H 10.143170 8.746764 8.094918 2.463339 5.634118 42 H 4.202122 2.490421 2.046795 4.746055 11.935391 43 H 4.000005 3.233961 2.078026 4.609272 11.868574 11 12 13 14 15 11 C 0.000000 12 C 2.086316 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249274 3.197754 1.546399 0.000000 15 C 3.984043 3.592354 2.540081 1.555157 0.000000 16 C 4.081721 3.709264 3.552288 2.553961 1.394116 17 C 4.485627 4.663094 4.678779 3.815436 2.384124 18 C 4.847796 5.426176 5.058393 4.340417 2.785649 19 C 4.741966 5.335279 4.410792 3.855618 2.433616 20 C 4.282412 4.464680 3.141439 2.575060 1.390604 21 C 5.592754 4.603355 2.497443 1.472522 2.425416 22 C 6.770790 5.501941 3.562971 2.556026 3.608960 23 C 8.786022 7.184756 5.606680 4.706808 5.825925 24 C 8.968066 7.606343 5.666949 4.772798 5.748169 25 C 10.324673 9.031853 6.987481 6.140735 7.022873 26 C 11.442098 10.006141 8.098181 7.267252 8.223386 27 C 12.700828 11.326678 9.333783 8.525222 9.418220 28 C 12.948109 11.755970 9.596200 8.809801 9.573113 29 C 11.978223 10.945865 8.685504 7.912893 8.569989 30 C 10.639236 9.576087 7.346310 6.542736 7.242261 31 C 14.317996 13.163549 10.968471 10.203217 10.926066 32 H 1.077335 3.125969 4.441443 5.199536 4.728754 33 H 3.142880 1.075933 2.840743 3.308825 3.995763 34 H 4.282107 3.495292 3.790394 2.785244 2.174722 35 H 5.598795 6.358746 6.126813 5.422442 3.867315 36 H 5.844244 5.198172 2.903765 2.187073 2.666865 37 H 9.624073 7.911687 6.513331 5.650287 6.786140 38 H 11.426912 9.846768 8.134417 7.308620 8.355194 39 H 13.573582 12.114444 10.208689 9.407721 10.344252 40 H 12.357052 11.479113 9.141004 8.408387 8.944437 41 H 9.923927 9.025082 6.717537 5.936739 6.512920 42 H 3.739529 3.331358 1.083224 2.176254 2.843718 43 H 4.119797 2.786502 1.087926 2.150642 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550700 4.677723 4.974497 4.273514 2.991214 22 C 4.497205 5.667521 6.084626 5.491582 4.283299 23 C 6.433438 7.632054 8.226968 7.791531 6.642427 24 C 6.547986 7.637587 8.002278 7.396737 6.291630 25 C 7.853323 8.855820 9.102846 8.433905 7.407378 26 C 8.964055 10.004483 10.345949 9.747394 8.710710 27 C 10.189016 11.167637 11.419622 10.775150 9.795610 28 C 10.430966 11.308452 11.391147 10.650530 9.754424 29 C 9.500120 10.312215 10.280142 9.467313 8.615187 30 C 8.177340 9.045245 9.079721 8.286939 7.365945 31 C 11.789927 12.620282 12.642733 11.881112 11.038006 32 H 4.729229 4.848758 5.041809 5.011851 4.815536 33 H 4.036453 5.143753 6.065117 6.030922 5.070606 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948715 4.855135 4.842915 3.902198 2.688039 37 H 7.290104 8.496598 9.169815 8.804041 7.668146 38 H 8.999329 10.108038 10.586681 10.078833 8.998266 39 H 11.063541 12.066927 12.379504 11.778151 10.786639 40 H 9.919662 10.634338 10.463420 9.584562 8.825386 41 H 7.519224 8.317568 8.238584 7.371695 6.491845 42 H 4.060301 5.003695 5.087464 4.185640 2.943759 43 H 4.395974 5.619329 6.096597 5.470390 4.169479 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515219 2.218117 1.404084 0.000000 25 C 4.792430 3.598290 2.551852 1.467539 0.000000 26 C 6.004183 4.716137 3.012333 2.499827 1.397100 27 C 7.200495 5.971302 4.393825 3.765318 2.413226 28 C 7.394432 6.315386 5.204328 4.250430 2.783114 29 C 6.455589 5.537946 4.960783 3.745437 2.413816 30 C 5.092608 4.157580 3.789335 2.470634 1.398124 31 C 8.773062 7.727935 6.606961 5.678414 4.211123 32 H 6.503653 7.732523 9.807537 9.938760 11.272442 33 H 4.631633 5.287282 6.662891 7.261684 8.710597 34 H 3.879963 4.602656 6.243933 6.587549 7.955463 35 H 6.012226 7.084221 9.178112 8.922896 9.965441 36 H 1.080704 2.083065 4.441433 3.854082 4.912416 37 H 4.818310 3.473108 1.077488 2.232655 2.933939 38 H 6.183202 4.826876 2.704195 2.736411 2.159554 39 H 8.131419 6.855860 5.044655 4.638417 3.393149 40 H 6.937087 6.179305 5.903196 4.610612 3.394477 41 H 4.466048 3.771739 4.062185 2.659465 2.142663 42 H 2.683857 3.863080 6.046915 5.865856 7.061318 43 H 2.811378 3.521801 5.224724 5.426352 6.748065 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785012 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423543 13.663371 13.857823 12.841805 11.519259 33 H 9.571755 10.922384 11.468970 10.768541 9.397753 34 H 8.950829 10.230277 10.611986 9.794538 8.452744 35 H 11.204999 12.235114 12.155541 11.027884 9.879933 36 H 6.234443 7.305036 7.293898 6.206730 4.909730 37 H 2.874396 4.204699 5.250120 5.291923 4.306350 38 H 1.080104 2.124024 3.375485 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387705 3.864593 3.385219 2.139423 1.079656 42 H 8.256127 9.406255 9.520425 8.510170 7.224774 43 H 7.745653 8.999791 9.366555 8.566500 7.241147 31 32 33 34 35 31 C 0.000000 32 H 15.211903 0.000000 33 H 12.888581 4.154639 0.000000 34 H 11.997294 5.009408 3.572260 0.000000 35 H 13.365362 5.625233 7.019791 4.248423 0.000000 36 H 8.610298 6.655274 5.400995 4.512644 5.829790 37 H 6.580150 10.663073 7.284535 6.992184 10.106239 38 H 4.566831 12.441885 9.307511 8.857406 11.472488 39 H 2.665477 14.556795 11.644496 11.036633 13.196218 40 H 2.667042 13.167225 11.389155 10.313666 11.154587 41 H 4.582822 10.756395 8.957248 7.908369 9.025066 42 H 10.843721 4.579112 3.826537 4.525510 6.120842 43 H 10.742690 5.144391 2.779157 4.438953 7.172008 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585176 2.201494 0.000000 39 H 8.301861 4.644658 2.446030 0.000000 40 H 6.531416 6.313602 4.946140 4.292323 0.000000 41 H 4.104421 4.788724 4.288762 4.944385 2.472119 42 H 2.671295 7.015220 8.421369 10.333243 8.852916 43 H 3.371087 6.043249 7.693434 9.814081 9.103027 41 42 43 41 H 0.000000 42 H 6.493601 0.000000 43 H 6.735230 1.779717 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): 0.3356618 0.0584123 0.0556087 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 2821.9893964964 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 = 2821.9542063703 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= 0.000065 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 572. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2237 195. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2159. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2959 850. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.63D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001235 -0.000000236 -0.000000571 2 9 -0.000001731 0.000002886 0.000000612 3 9 0.000000998 -0.000000054 0.000000363 4 8 -0.000001600 0.000000022 -0.000000586 5 1 -0.000001756 0.000000721 -0.000000348 6 7 -0.000002395 -0.000000413 -0.000001164 7 7 -0.000000849 -0.000000665 -0.000000623 8 7 -0.000001224 -0.000000857 -0.000000876 9 7 0.000000640 -0.000000285 0.000000058 10 7 0.000003650 -0.000000757 0.000001061 11 6 -0.000001606 -0.000000374 -0.000000842 12 6 -0.000002220 -0.000000622 -0.000001027 13 6 -0.000000676 -0.000000974 -0.000000603 14 6 -0.000000722 -0.000000042 -0.000000233 15 6 -0.000000472 0.000000771 0.000000145 16 6 -0.000001248 0.000001515 0.000000139 17 6 -0.000001049 0.000002235 0.000000580 18 6 -0.000000126 0.000002181 0.000000964 19 6 0.000000593 0.000001365 0.000000918 20 6 0.000000386 0.000000859 0.000000448 21 6 0.000000050 -0.000000234 -0.000000153 22 6 -0.000000070 -0.000000191 -0.000000111 23 6 -0.000000628 -0.000000364 -0.000000435 24 6 0.000000276 -0.000000408 0.000000047 25 6 0.000001061 -0.000000445 0.000000191 26 6 0.000000786 -0.000000611 -0.000000011 27 6 0.000001453 -0.000000650 0.000000273 28 6 0.000002406 -0.000000647 0.000000596 29 6 0.000002630 -0.000000464 0.000000822 30 6 0.000001993 -0.000000446 0.000000563 31 6 0.000003036 -0.000000688 0.000000894 32 1 -0.000001531 -0.000000281 -0.000000730 33 1 -0.000002650 -0.000000715 -0.000001322 34 1 -0.000001938 0.000001509 -0.000000050 35 1 -0.000000042 0.000002818 0.000001242 36 1 0.000000758 -0.000000179 0.000000209 37 1 -0.000001022 -0.000000442 -0.000000568 38 1 0.000000066 -0.000000668 -0.000000288 39 1 0.000001239 -0.000000790 0.000000126 40 1 0.000003382 -0.000000440 0.000001106 41 1 0.000002174 -0.000000292 0.000000700 42 1 0.000000084 -0.000001167 -0.000000505 43 1 -0.000000874 -0.000001481 -0.000001010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003650 RMS 0.000001160 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 0.000000026 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 21 22 23 24 105 DE= 5.00D-12 DEPred=-8.70D-12 R=-5.75D-01 Trust test=-5.75D-01 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 Eigenvalues --- 0.00088 0.00352 0.00514 0.00615 0.00968 Eigenvalues --- 0.01174 0.01345 0.01518 0.01620 0.01839 Eigenvalues --- 0.01871 0.01879 0.01969 0.02084 0.02119 Eigenvalues --- 0.02119 0.02139 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02232 0.02254 0.02257 0.02282 Eigenvalues --- 0.02324 0.02381 0.02478 0.02502 0.02512 Eigenvalues --- 0.02718 0.02916 0.03879 0.04701 0.05413 Eigenvalues --- 0.05554 0.06413 0.06523 0.07175 0.07345 Eigenvalues --- 0.07961 0.08367 0.09124 0.11852 0.12703 Eigenvalues --- 0.14204 0.15792 0.15867 0.15948 0.15987 Eigenvalues --- 0.16004 0.16009 0.16018 0.16084 0.16094 Eigenvalues --- 0.16145 0.16748 0.20118 0.21409 0.22083 Eigenvalues --- 0.22715 0.23006 0.23195 0.23725 0.23822 Eigenvalues --- 0.23990 0.24354 0.24794 0.24916 0.25019 Eigenvalues --- 0.25191 0.25732 0.25874 0.26010 0.27122 Eigenvalues --- 0.28527 0.29782 0.33136 0.34150 0.34745 Eigenvalues --- 0.34955 0.35366 0.35520 0.35794 0.35869 Eigenvalues --- 0.35886 0.35937 0.35962 0.36109 0.36332 Eigenvalues --- 0.36453 0.36507 0.36825 0.38047 0.40967 Eigenvalues --- 0.41175 0.41351 0.41985 0.42422 0.42970 Eigenvalues --- 0.44029 0.45271 0.45624 0.46222 0.46342 Eigenvalues --- 0.46749 0.47168 0.47489 0.47790 0.49895 Eigenvalues --- 0.50317 0.52113 0.52296 0.52627 0.53445 Eigenvalues --- 0.54017 0.54822 0.55506 0.57137 0.57693 Eigenvalues --- 0.60907 0.67230 1.28860 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-1.12666260D-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= 8.84219519D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004940 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 3.33857 -0.00000 0.00000 0.00000 0.00000 3.33857 R2 3.16845 -0.00000 0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 0.00000 0.00000 0.00000 0.00000 2.54961 R4 2.60348 -0.00000 0.00000 0.00000 0.00000 2.60348 R5 1.82366 -0.00000 0.00000 0.00000 0.00000 1.82366 R6 2.66043 0.00000 0.00000 0.00000 0.00000 2.66043 R7 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R8 2.49036 0.00000 0.00000 0.00000 0.00000 2.49036 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48893 -0.00000 0.00000 0.00000 0.00000 2.48893 R11 2.53972 -0.00000 0.00000 -0.00000 -0.00000 2.53972 R12 2.71945 0.00000 0.00000 0.00000 0.00000 2.71945 R13 2.53348 -0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.51833 0.00000 0.00000 -0.00000 -0.00000 2.51833 R15 2.19015 0.00000 0.00000 -0.00000 -0.00000 2.19015 R16 2.03587 0.00000 0.00000 0.00000 0.00000 2.03587 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92227 -0.00000 0.00000 0.00000 0.00000 2.92227 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05588 0.00000 0.00000 0.00000 0.00000 2.05588 R21 2.93882 0.00000 0.00000 -0.00000 -0.00000 2.93882 R22 2.78266 -0.00000 0.00000 -0.00000 -0.00000 2.78266 R23 2.63450 0.00000 0.00000 -0.00000 -0.00000 2.63450 R24 2.62786 -0.00000 0.00000 -0.00000 -0.00000 2.62786 R25 2.61310 0.00000 0.00000 0.00000 0.00000 2.61310 R26 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R27 2.63003 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R28 2.61775 -0.00000 0.00000 0.00000 0.00000 2.61775 R29 2.05252 0.00000 0.00000 0.00000 0.00000 2.05252 R30 2.58171 -0.00000 0.00000 -0.00000 -0.00000 2.58171 R31 2.60113 0.00000 0.00000 -0.00000 -0.00000 2.60113 R32 2.04223 0.00000 0.00000 0.00000 0.00000 2.04223 R33 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R34 2.03616 0.00000 0.00000 0.00000 0.00000 2.03616 R35 2.77325 -0.00000 0.00000 -0.00000 -0.00000 2.77325 R36 2.64014 -0.00000 0.00000 -0.00000 -0.00000 2.64014 R37 2.64207 -0.00000 0.00000 -0.00000 -0.00000 2.64207 R38 2.61230 0.00000 0.00000 0.00000 0.00000 2.61230 R39 2.04110 0.00000 0.00000 0.00000 0.00000 2.04110 R40 2.64058 -0.00000 0.00000 0.00000 0.00000 2.64058 R41 2.04052 0.00000 0.00000 -0.00000 -0.00000 2.04052 R42 2.64229 0.00000 0.00000 0.00000 0.00000 2.64229 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R45 2.04086 -0.00000 0.00000 -0.00000 -0.00000 2.04086 R46 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 A1 1.55281 0.00000 0.00000 -0.00000 -0.00000 1.55281 A2 1.90712 -0.00000 0.00000 -0.00000 -0.00000 1.90712 A3 1.78887 0.00000 0.00000 0.00000 0.00000 1.78887 A4 1.78510 0.00000 0.00000 0.00000 0.00000 1.78510 A5 1.91589 0.00000 0.00000 0.00000 0.00000 1.91589 A6 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A7 2.25339 -0.00000 0.00000 0.00000 0.00000 2.25339 A8 1.95723 -0.00000 0.00000 -0.00000 -0.00000 1.95723 A9 2.01034 -0.00000 0.00000 -0.00000 -0.00000 2.01034 A10 2.15090 0.00000 0.00000 -0.00000 -0.00000 2.15090 A11 2.12192 0.00000 0.00000 0.00000 0.00000 2.12192 A12 1.92446 -0.00000 0.00000 -0.00000 -0.00000 1.92446 A13 2.21970 0.00000 0.00000 0.00000 0.00000 2.21970 A14 2.13902 -0.00000 0.00000 -0.00000 -0.00000 2.13902 A15 1.92989 -0.00000 0.00000 0.00000 0.00000 1.92989 A16 1.87877 0.00000 0.00000 -0.00000 -0.00000 1.87877 A17 1.91740 -0.00000 0.00000 0.00000 0.00000 1.91740 A18 1.92798 0.00000 0.00000 -0.00000 -0.00000 1.92798 A19 1.88826 0.00000 0.00000 0.00000 0.00000 1.88826 A20 1.92181 -0.00000 0.00000 -0.00000 -0.00000 1.92181 A21 1.83126 -0.00000 0.00000 -0.00000 -0.00000 1.83125 A22 1.95281 0.00000 0.00000 0.00000 0.00000 1.95281 A23 1.95658 -0.00000 0.00000 -0.00000 -0.00000 1.95658 A24 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A25 1.94803 -0.00000 0.00000 -0.00000 -0.00000 1.94803 A26 1.85764 0.00000 0.00000 0.00000 0.00000 1.85764 A27 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A28 2.12566 -0.00000 0.00000 -0.00000 -0.00000 2.12566 A29 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 A30 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 A31 2.13967 -0.00000 0.00000 -0.00000 -0.00000 2.13967 A32 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A33 2.06157 0.00000 0.00000 0.00000 0.00000 2.06157 A34 2.08879 0.00000 0.00000 0.00000 0.00000 2.08879 A35 2.13195 -0.00000 0.00000 -0.00000 -0.00000 2.13195 A36 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A37 2.05453 -0.00000 0.00000 0.00000 0.00000 2.05453 A38 2.14004 0.00000 0.00000 0.00000 0.00000 2.14004 A39 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 A40 2.03362 -0.00000 0.00000 0.00000 0.00000 2.03362 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.16342 -0.00000 0.00000 -0.00000 -0.00000 2.16342 A43 2.22609 -0.00000 0.00000 -0.00000 -0.00000 2.22609 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01429 0.00000 0.00000 -0.00000 -0.00000 2.01429 A46 1.96825 -0.00000 0.00000 0.00000 0.00000 1.96825 A47 2.19335 -0.00000 0.00000 -0.00000 -0.00000 2.19335 A48 2.12024 0.00000 0.00000 -0.00000 -0.00000 2.12024 A49 1.95338 0.00000 0.00000 -0.00000 -0.00000 1.95338 A50 2.10017 0.00000 0.00000 0.00000 0.00000 2.10018 A51 2.22961 -0.00000 0.00000 -0.00000 -0.00000 2.22961 A52 1.99306 -0.00000 0.00000 0.00000 0.00000 1.99307 A53 2.10157 0.00000 0.00000 0.00000 0.00000 2.10157 A54 2.18851 -0.00000 0.00000 -0.00000 -0.00000 2.18851 A55 2.12087 -0.00000 0.00000 -0.00000 -0.00000 2.12087 A56 2.07865 0.00000 0.00000 0.00000 0.00000 2.07865 A57 2.08366 0.00000 0.00000 0.00000 0.00000 2.08366 A58 2.10324 -0.00000 0.00000 -0.00000 -0.00000 2.10324 A59 2.10828 -0.00000 0.00000 -0.00000 -0.00000 2.10828 A60 2.07165 0.00000 0.00000 0.00000 0.00000 2.07166 A61 2.08848 -0.00000 0.00000 -0.00000 -0.00000 2.08848 A62 2.09983 0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09488 0.00000 0.00000 -0.00000 -0.00000 2.09488 A64 2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A65 2.09150 -0.00000 0.00000 -0.00000 -0.00000 2.09150 A66 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A67 2.08761 -0.00000 0.00000 -0.00000 -0.00000 2.08761 A68 2.09416 0.00000 0.00000 0.00000 0.00000 2.09416 A69 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A70 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A71 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A72 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A73 3.14200 0.00000 0.00000 0.00000 0.00000 3.14200 A74 3.14125 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00594 -0.00000 0.00000 -0.00000 -0.00000 -0.00594 D2 3.08046 -0.00000 0.00000 -0.00000 -0.00000 3.08046 D3 0.00231 0.00000 0.00000 -0.00000 -0.00000 0.00231 D4 3.13793 0.00000 0.00000 -0.00001 -0.00001 3.13792 D5 -2.84931 -0.00000 0.00000 -0.00000 -0.00000 -2.84931 D6 -0.76888 -0.00000 0.00000 -0.00000 -0.00000 -0.76889 D7 1.31659 0.00000 0.00000 0.00000 0.00000 1.31659 D8 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D9 3.13666 0.00000 0.00000 0.00000 0.00000 3.13666 D10 -0.01124 -0.00000 0.00000 -0.00000 -0.00000 -0.01124 D11 3.13337 -0.00000 0.00000 -0.00000 -0.00000 3.13337 D12 -0.01275 -0.00000 0.00000 -0.00000 -0.00000 -0.01275 D13 -3.04142 -0.00000 0.00000 -0.00000 -0.00000 -3.04142 D14 0.00595 0.00000 0.00000 -0.00000 -0.00000 0.00595 D15 -3.12773 0.00000 0.00000 0.00000 0.00000 -3.12773 D16 0.01588 0.00000 0.00000 0.00000 0.00000 0.01589 D17 -3.12856 0.00000 0.00000 0.00000 0.00000 -3.12856 D18 3.03232 0.00000 0.00000 0.00000 0.00000 3.03233 D19 -0.11212 0.00000 0.00000 0.00000 0.00000 -0.11212 D20 1.76021 0.00000 0.00000 0.00000 0.00000 1.76021 D21 -0.34729 0.00000 0.00000 0.00000 0.00000 -0.34728 D22 -2.43999 0.00000 0.00000 0.00000 0.00000 -2.43999 D23 -1.24429 0.00000 0.00000 0.00000 0.00000 -1.24429 D24 2.93140 -0.00000 0.00000 0.00000 0.00000 2.93140 D25 0.83869 0.00000 0.00000 0.00000 0.00000 0.83870 D26 0.00803 0.00000 0.00000 0.00000 0.00000 0.00804 D27 -3.08098 0.00000 0.00000 0.00000 0.00000 -3.08098 D28 -0.00634 -0.00000 0.00000 -0.00000 -0.00000 -0.00635 D29 -3.13879 -0.00000 0.00000 -0.00000 -0.00000 -3.13879 D30 1.21142 0.00000 0.00000 -0.00000 -0.00000 1.21141 D31 -0.89140 -0.00000 0.00000 -0.00000 -0.00000 -0.89141 D32 -2.94889 -0.00000 0.00000 -0.00000 -0.00000 -2.94889 D33 -2.99383 0.00000 0.00000 -0.00000 -0.00000 -2.99383 D34 1.18653 -0.00000 0.00000 -0.00000 -0.00000 1.18653 D35 -0.87095 -0.00000 0.00000 -0.00000 -0.00000 -0.87095 D36 -0.88908 0.00000 0.00000 -0.00000 -0.00000 -0.88908 D37 -2.99190 -0.00000 0.00000 -0.00000 -0.00000 -2.99190 D38 1.23380 -0.00000 0.00000 -0.00000 -0.00000 1.23380 D39 -0.06905 0.00000 0.00000 -0.00000 -0.00000 -0.06905 D40 -3.12420 0.00000 0.00000 -0.00000 -0.00000 -3.12420 D41 1.95869 0.00000 0.00000 -0.00000 -0.00000 1.95869 D42 -1.09646 0.00000 0.00000 -0.00000 -0.00000 -1.09646 D43 -2.21182 -0.00000 0.00000 -0.00000 -0.00000 -2.21183 D44 1.01622 -0.00000 0.00000 -0.00000 -0.00000 1.01621 D45 0.10710 0.00000 0.00000 0.00001 0.00001 0.10711 D46 -3.02571 -0.00000 0.00000 0.00000 0.00000 -3.02570 D47 -1.94156 0.00000 0.00000 0.00001 0.00001 -1.94156 D48 1.20882 0.00000 0.00000 0.00000 0.00000 1.20882 D49 2.24751 0.00000 0.00000 0.00001 0.00001 2.24751 D50 -0.88530 0.00000 0.00000 0.00000 0.00000 -0.88530 D51 -3.08673 0.00000 0.00000 0.00000 0.00000 -3.08673 D52 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D53 -0.02846 -0.00000 0.00000 -0.00000 -0.00000 -0.02846 D54 3.05321 0.00000 0.00000 0.00000 0.00000 3.05321 D55 0.03888 -0.00000 0.00000 -0.00000 -0.00000 0.03888 D56 3.13427 0.00000 0.00000 -0.00000 -0.00000 3.13427 D57 -3.01772 -0.00000 0.00000 -0.00000 -0.00000 -3.01772 D58 0.07767 0.00000 0.00000 -0.00000 -0.00000 0.07767 D59 3.13592 -0.00000 0.00000 -0.00000 -0.00000 3.13592 D60 -0.05089 -0.00000 0.00000 0.00000 0.00000 -0.05089 D61 0.05206 -0.00000 0.00000 -0.00000 -0.00000 0.05206 D62 -3.13475 -0.00000 0.00000 0.00000 0.00000 -3.13475 D63 -3.10158 0.00000 0.00000 0.00000 0.00000 -3.10158 D64 0.08206 0.00000 0.00000 -0.00000 -0.00000 0.08206 D65 0.08592 0.00000 0.00000 -0.00000 -0.00000 0.08591 D66 -3.01363 0.00000 0.00000 -0.00000 -0.00000 -3.01363 D67 -0.03782 -0.00000 0.00000 0.00000 0.00000 -0.03782 D68 3.05958 0.00000 0.00000 0.00000 0.00000 3.05958 D69 3.05048 0.00000 0.00000 0.00000 0.00000 3.05048 D70 -0.04363 -0.00000 0.00000 0.00000 0.00000 -0.04363 D71 0.08518 0.00000 0.00000 -0.00000 -0.00000 0.08517 D72 -3.11609 -0.00000 0.00000 -0.00001 -0.00001 -3.11610 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01683 0.00000 0.00000 -0.00000 -0.00000 0.01683 D75 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00174 D76 3.13365 0.00000 0.00000 -0.00000 -0.00000 3.13365 D77 -3.13333 -0.00000 0.00000 0.00001 0.00001 -3.13332 D78 -0.00142 0.00000 0.00000 0.00001 0.00001 -0.00141 D79 -3.08877 0.00000 0.00000 0.00008 0.00008 -3.08869 D80 0.05388 0.00000 0.00000 0.00007 0.00007 0.05395 D81 0.06306 0.00000 0.00000 0.00008 0.00008 0.06314 D82 -3.07748 0.00000 0.00000 0.00008 0.00008 -3.07740 D83 -3.13849 -0.00000 0.00000 -0.00000 -0.00000 -3.13849 D84 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D85 0.00205 -0.00000 0.00000 0.00000 0.00000 0.00205 D86 -3.13504 0.00000 0.00000 0.00001 0.00001 -3.13503 D87 3.13865 -0.00000 0.00000 0.00000 0.00000 3.13865 D88 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D89 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D90 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D91 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13655 -0.00000 0.00000 -0.00001 -0.00001 3.13654 D94 -0.00379 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D97 3.13939 -0.00000 0.00000 -0.00000 -0.00000 3.13939 D98 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D106 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000306 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-1.220919D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232971 5.345030 7.761929 2 9 0 -0.190498 7.364975 1.404105 3 9 0 2.984928 10.101591 4.850511 4 8 0 2.750439 5.900376 5.089306 5 1 0 1.807499 5.708609 5.015872 6 7 0 4.881588 6.221696 1.538586 7 7 0 4.823732 8.230818 2.567282 8 7 0 4.701904 7.230216 3.467408 9 7 0 1.897483 7.717779 8.766771 10 7 0 -0.126108 9.166915 15.928877 11 6 0 4.932434 7.573708 1.431017 12 6 0 4.726892 6.044470 2.835260 13 6 0 4.432862 7.515258 4.852072 14 6 0 2.936204 7.293471 5.171723 15 6 0 2.054724 8.057736 4.143420 16 6 0 1.276310 7.346443 3.231450 17 6 0 0.556289 8.057459 2.289037 18 6 0 0.540343 9.448902 2.264286 19 6 0 1.343776 10.158573 3.141660 20 6 0 2.091779 9.443505 4.033640 21 6 0 2.580960 7.822247 6.499323 22 6 0 2.227440 7.106036 7.620354 23 6 0 1.797216 5.503447 9.373217 24 6 0 1.660093 6.849270 9.749258 25 6 0 1.279787 7.324117 11.084757 26 6 0 1.086501 6.437883 12.147358 27 6 0 0.724835 6.907750 13.396104 28 6 0 0.552454 8.280024 13.595324 29 6 0 0.745377 9.175288 12.538744 30 6 0 1.106476 8.695440 11.294959 31 6 0 0.178055 8.769360 14.883573 32 1 0 5.059824 8.087021 0.492437 33 1 0 4.632972 5.108141 3.356892 34 1 0 1.257843 6.267798 3.199749 35 1 0 -0.142525 9.934043 1.572878 36 1 0 2.587616 8.896363 6.618275 37 1 0 1.651067 4.629207 9.985855 38 1 0 1.220150 5.374664 12.011982 39 1 0 0.576828 6.220016 14.215295 40 1 0 0.611267 10.235026 12.697878 41 1 0 1.257262 9.376953 10.471272 42 1 0 4.710497 8.546184 5.035057 43 1 0 5.017457 6.852197 5.486250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097556 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214524 0.000000 5 H 2.802507 4.447516 4.551040 0.965040 0.000000 6 N 6.820096 5.201079 5.442403 4.153632 4.669561 7 N 6.482605 5.219690 3.477661 4.011248 4.631931 8 N 5.300232 5.311401 3.620189 2.864829 3.618094 9 N 2.598499 7.661135 4.711920 4.189777 4.256067 10 N 9.320467 14.636261 11.544798 11.680800 11.610013 11 C 7.234262 5.127253 4.677169 4.576486 5.108326 12 C 5.566051 5.288919 4.853442 3.001308 3.659334 13 C 4.244605 5.769447 2.964057 2.344071 3.191134 14 C 3.316644 4.896562 2.826851 1.407841 1.951935 15 C 4.525942 3.608988 2.354272 2.456200 2.518072 16 C 5.044412 2.343300 3.623751 2.777732 2.479682 17 C 6.334120 1.349196 4.078959 4.160386 3.810282 18 C 7.066175 2.369977 3.618088 5.045523 4.813179 19 C 6.731103 3.630053 2.369978 4.889199 4.850761 20 C 5.542344 4.055062 1.377705 3.755267 3.872343 21 C 2.802119 5.818189 2.842038 2.389656 2.695613 22 C 1.766697 6.674970 4.149598 2.851902 2.985378 23 C 1.676672 8.421582 6.558084 4.406595 4.362185 24 C 2.557422 8.563423 6.027479 4.878976 4.871117 25 C 3.983281 9.791753 7.034749 6.335241 6.302357 26 C 4.662693 10.858531 8.382765 7.271430 7.204844 27 C 6.038253 12.035569 9.398713 8.609341 8.534541 28 C 6.742910 12.248066 9.257797 9.101989 9.044021 29 C 6.300934 11.319597 8.061176 8.380897 8.351022 30 C 4.997654 10.063860 6.858335 7.001795 6.988529 31 C 8.164958 13.557441 10.503129 10.525013 10.459198 32 H 8.267716 5.377580 5.230344 5.589802 6.057716 33 H 5.021999 5.672084 5.466396 2.678213 3.331077 34 H 4.755613 2.554570 4.517278 2.435830 1.978159 35 H 8.062653 2.575053 4.533422 6.083172 5.788877 36 H 3.747757 6.103330 2.176102 3.367520 3.652130 37 H 2.407667 9.193597 7.622200 5.176937 5.088252 38 H 4.369169 10.884775 8.760420 7.109262 7.028660 39 H 6.719698 12.885120 10.419440 9.386715 9.295454 40 H 7.134815 11.680297 8.199588 9.014189 8.996257 41 H 4.954690 9.399871 5.924769 6.578884 6.597037 42 H 4.880712 6.212795 2.330436 3.293185 4.059507 43 H 3.899183 6.636990 3.885087 2.490561 3.439895 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961772 6.874577 6.015458 0.000000 10 N 15.518757 14.279686 13.503655 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781470 14.308881 13 C 3.585227 2.425917 1.439071 4.668407 12.091641 14 C 4.258276 3.350298 2.454871 3.766078 11.340366 15 C 4.259972 3.190858 2.854705 4.638498 12.036748 16 C 4.138705 3.715837 3.435678 5.582430 12.903703 17 C 4.758300 4.280017 4.388510 6.623837 13.701890 18 C 5.457830 4.463514 4.867100 6.864468 13.683740 19 C 5.530367 4.019483 4.467484 6.156780 12.909565 20 C 4.938460 3.329322 3.468720 5.041668 12.103396 21 C 5.697680 4.545096 3.747187 2.370522 9.902164 22 C 6.694361 5.791321 4.835840 1.340661 8.877949 23 C 8.450484 7.932156 6.804228 2.298064 7.752216 24 C 8.842342 7.968567 6.989948 1.332645 6.837374 25 C 10.262440 9.269791 8.351269 2.430962 5.370098 26 C 11.269227 10.438360 9.436125 3.704618 4.818498 27 C 12.583720 11.653963 10.700470 4.843756 3.498982 28 C 12.974709 11.826409 10.995213 5.043823 2.586985 29 C 12.117567 10.814576 10.085957 4.204695 3.500366 30 C 10.749777 9.497696 8.737536 2.823695 4.818168 31 C 14.377152 13.174345 12.375904 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865740 16.320041 33 H 2.146638 3.226606 2.126069 6.599993 14.041984 34 H 3.986617 4.119347 3.586007 5.788205 13.128248 35 H 6.246952 5.343550 5.862459 7.799074 14.376490 36 H 6.182184 4.674795 4.144179 2.545855 9.701794 37 H 9.183063 8.835872 7.652646 3.329589 7.685614 38 H 11.127247 10.504560 9.411452 4.059602 5.615661 39 H 13.387678 12.560084 11.556548 5.802916 3.480617 40 H 12.604454 11.153057 10.533934 4.841951 3.481944 41 H 10.143188 8.746793 8.094946 2.463344 5.634118 42 H 4.202122 2.490420 2.046795 4.746050 11.935383 43 H 4.000006 3.233960 2.078026 4.609261 11.868557 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513405 0.000000 14 C 4.249277 3.197754 1.546400 0.000000 15 C 3.984046 3.592354 2.540080 1.555157 0.000000 16 C 4.081721 3.709261 3.552286 2.553961 1.394116 17 C 4.485628 4.663091 4.678777 3.815436 2.384124 18 C 4.847799 5.426174 5.058391 4.340417 2.785649 19 C 4.741971 5.335279 4.410791 3.855618 2.433616 20 C 4.282418 4.464681 3.141439 2.575060 1.390604 21 C 5.592756 4.603354 2.497442 1.472522 2.425418 22 C 6.770790 5.501936 3.562966 2.556026 3.608965 23 C 8.786018 7.184747 5.606671 4.706807 5.825932 24 C 8.968063 7.606334 5.666940 4.772797 5.748177 25 C 10.324670 9.031845 6.987472 6.140734 7.022882 26 C 11.442083 10.006117 8.098151 7.267249 8.223405 27 C 12.700815 11.326656 9.333756 8.525220 9.418239 28 C 12.948107 11.755961 9.596191 8.809802 9.573125 29 C 11.978234 10.945870 8.685514 7.912897 8.569992 30 C 10.639248 9.576094 7.346323 6.542740 7.242261 31 C 14.317995 13.163540 10.968462 10.203218 10.926078 32 H 1.077335 3.125969 4.441443 5.199539 4.728759 33 H 3.142880 1.075933 2.840743 3.308822 3.995760 34 H 4.282106 3.495286 3.790392 2.785243 2.174722 35 H 5.598796 6.358743 6.126811 5.422442 3.867315 36 H 5.844248 5.198172 2.903765 2.187073 2.666866 37 H 9.624069 7.911679 6.513324 5.650287 6.786147 38 H 11.426884 9.846731 8.134370 7.308612 8.355217 39 H 13.573560 12.114414 10.208652 9.407717 10.344276 40 H 12.357073 11.479127 9.141028 8.408393 8.944434 41 H 9.923950 9.025101 6.717570 5.936746 6.512909 42 H 3.739528 3.331359 1.083224 2.176254 2.843716 43 H 4.119797 2.786503 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550703 4.677726 4.974501 4.273517 2.991215 22 C 4.497213 5.667530 6.084635 5.491589 4.283303 23 C 6.433451 7.632070 8.226983 7.791541 6.642433 24 C 6.547999 7.637604 8.002295 7.396749 6.291637 25 C 7.853340 8.855841 9.102867 8.433921 7.407388 26 C 8.964091 10.004531 10.345996 9.747426 8.710727 27 C 10.189052 11.167684 11.419670 10.775183 9.795628 28 C 10.430985 11.308478 11.391174 10.650551 9.754436 29 C 9.500120 10.312215 10.280145 9.467319 8.615192 30 C 8.177336 9.045240 9.079718 8.286939 7.365948 31 C 11.789947 12.620310 12.642763 11.881135 11.038020 32 H 4.729231 4.848760 5.041813 5.011858 4.815544 33 H 4.036448 5.143748 6.065114 6.030920 5.070605 34 H 1.079269 2.127079 3.392539 3.892157 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948717 4.855137 4.842918 3.902200 2.688040 37 H 7.290117 8.496615 9.169831 8.804052 7.668152 38 H 8.999379 10.108104 10.586744 10.078874 8.998287 39 H 11.063587 12.066990 12.379566 11.778193 10.786661 40 H 9.919650 10.634322 10.463406 9.584557 8.825387 41 H 7.519199 8.317536 8.238554 7.371678 6.491838 42 H 4.060298 5.003691 5.087461 4.185637 2.943757 43 H 4.395974 5.619328 6.096596 5.470389 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792431 3.598290 2.551850 1.467538 0.000000 26 C 6.004179 4.716135 3.012332 2.499826 1.397100 27 C 7.200493 5.971300 4.393824 3.765317 2.413226 28 C 7.394433 6.315386 5.204325 4.250429 2.783114 29 C 6.455594 5.537948 4.960780 3.745437 2.413816 30 C 5.092613 4.157583 3.789332 2.470633 1.398124 31 C 8.773063 7.727935 6.606958 5.678413 4.211122 32 H 6.503657 7.732524 9.807534 9.938759 11.272442 33 H 4.631630 5.287275 6.662878 7.261672 8.710585 34 H 3.879966 4.602663 6.243946 6.587562 7.955478 35 H 6.012230 7.084231 9.178130 8.922917 9.965467 36 H 1.080704 2.083065 4.441432 3.854081 4.912416 37 H 4.818310 3.473109 1.077488 2.232653 2.933935 38 H 6.183194 4.826871 2.704195 2.736409 2.159553 39 H 8.131415 6.855858 5.044654 4.638416 3.393148 40 H 6.937095 6.179308 5.903193 4.610611 3.394477 41 H 4.466058 3.771743 4.062182 2.659465 2.142663 42 H 2.683857 3.863076 6.046908 5.865848 7.061309 43 H 2.811375 3.521793 5.224710 5.426337 6.748049 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423531 13.663361 13.857824 12.841818 11.519272 33 H 9.571727 10.922358 11.468957 10.768541 9.397756 34 H 8.950865 10.230312 10.612003 9.794536 8.452739 35 H 11.205055 12.235172 12.155575 11.027887 9.879930 36 H 6.234439 7.305033 7.293900 6.206738 4.909738 37 H 2.874394 4.204696 5.250113 5.291916 4.306343 38 H 1.080104 2.124025 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256095 9.406225 9.520417 8.510186 7.224792 43 H 7.745607 8.999749 9.366538 8.566509 7.241162 31 32 33 34 35 31 C 0.000000 32 H 15.211905 0.000000 33 H 12.888568 4.154640 0.000000 34 H 11.997312 5.009408 3.572253 0.000000 35 H 13.365399 5.625236 7.019788 4.248423 0.000000 36 H 8.610301 6.655279 5.400993 4.512646 5.829793 37 H 6.580143 10.663071 7.284523 6.992198 10.106258 38 H 4.566832 12.441861 9.307469 8.857458 11.472564 39 H 2.665477 14.556778 11.644461 11.036680 13.196294 40 H 2.667042 13.167247 11.389165 10.313652 11.154570 41 H 4.582822 10.756419 8.957264 7.908343 9.025030 42 H 10.843713 4.579111 3.826538 4.525507 6.120838 43 H 10.742672 5.144391 2.779159 4.438953 7.172006 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585166 2.201497 0.000000 39 H 8.301856 4.644656 2.446031 0.000000 40 H 6.531428 6.313594 4.946141 4.292323 0.000000 41 H 4.104436 4.788716 4.288762 4.944385 2.472119 42 H 2.671297 7.015214 8.421315 10.333201 8.852948 43 H 3.371086 6.043236 7.693363 9.814023 9.103055 41 42 43 41 H 0.000000 42 H 6.493646 0.000000 43 H 6.735273 1.779717 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): 0.3356624 0.0584122 0.0556086 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 2821.9890409258 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 = 2821.9538508024 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= -0.000074 0.000041 -0.000023 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1483. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2894 1244. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1483. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3369 2667. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.82D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001210 -0.000000258 -0.000000560 2 9 -0.000001742 0.000002881 0.000000615 3 9 0.000001046 -0.000000011 0.000000406 4 8 -0.000001624 0.000000076 -0.000000606 5 1 -0.000001771 0.000000688 -0.000000356 6 7 -0.000002471 -0.000000406 -0.000001156 7 7 -0.000000821 -0.000000642 -0.000000605 8 7 -0.000001271 -0.000000785 -0.000000851 9 7 0.000000618 -0.000000291 0.000000098 10 7 0.000003634 -0.000000762 0.000001039 11 6 -0.000001593 -0.000000445 -0.000000802 12 6 -0.000002127 -0.000000635 -0.000001099 13 6 -0.000000667 -0.000000954 -0.000000671 14 6 -0.000000688 -0.000000037 -0.000000308 15 6 -0.000000469 0.000000681 0.000000196 16 6 -0.000001200 0.000001491 0.000000211 17 6 -0.000001044 0.000002183 0.000000582 18 6 -0.000000164 0.000002176 0.000000917 19 6 0.000000548 0.000001585 0.000000846 20 6 0.000000373 0.000000710 0.000000499 21 6 0.000000031 -0.000000139 -0.000000087 22 6 -0.000000134 -0.000000247 -0.000000091 23 6 -0.000000593 -0.000000381 -0.000000457 24 6 0.000000369 -0.000000370 -0.000000030 25 6 0.000001021 -0.000000450 0.000000171 26 6 0.000000765 -0.000000607 0.000000028 27 6 0.000001419 -0.000000691 0.000000245 28 6 0.000002390 -0.000000628 0.000000632 29 6 0.000002680 -0.000000474 0.000000802 30 6 0.000001996 -0.000000413 0.000000573 31 6 0.000003071 -0.000000692 0.000000902 32 1 -0.000001542 -0.000000280 -0.000000715 33 1 -0.000002635 -0.000000718 -0.000001330 34 1 -0.000001935 0.000001504 -0.000000065 35 1 -0.000000036 0.000002819 0.000001255 36 1 0.000000754 -0.000000204 0.000000206 37 1 -0.000001024 -0.000000432 -0.000000607 38 1 0.000000024 -0.000000649 -0.000000265 39 1 0.000001224 -0.000000791 0.000000118 40 1 0.000003396 -0.000000427 0.000001111 41 1 0.000002201 -0.000000297 0.000000717 42 1 0.000000084 -0.000001182 -0.000000499 43 1 -0.000000883 -0.000001496 -0.000001009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003634 RMS 0.000001161 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 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 21 22 23 24 106 DE= -4.55D-13 DEPred=-1.22D-11 R= 3.72D-02 Trust test= 3.72D-02 RLast= 1.56D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 Eigenvalues --- 0.00086 0.00331 0.00508 0.00619 0.00978 Eigenvalues --- 0.01172 0.01345 0.01526 0.01619 0.01840 Eigenvalues --- 0.01871 0.01887 0.01962 0.02088 0.02118 Eigenvalues --- 0.02121 0.02144 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02284 Eigenvalues --- 0.02327 0.02380 0.02478 0.02504 0.02516 Eigenvalues --- 0.02719 0.02918 0.03894 0.04711 0.05419 Eigenvalues --- 0.05555 0.06400 0.06527 0.07179 0.07371 Eigenvalues --- 0.07961 0.08370 0.09131 0.11929 0.12718 Eigenvalues --- 0.14306 0.15794 0.15878 0.15948 0.15988 Eigenvalues --- 0.16004 0.16010 0.16019 0.16086 0.16099 Eigenvalues --- 0.16145 0.16765 0.20095 0.21451 0.22087 Eigenvalues --- 0.22718 0.23008 0.23201 0.23722 0.23824 Eigenvalues --- 0.24010 0.24387 0.24796 0.24920 0.25024 Eigenvalues --- 0.25194 0.25737 0.25876 0.26019 0.27118 Eigenvalues --- 0.28512 0.29805 0.33151 0.34224 0.34762 Eigenvalues --- 0.34958 0.35362 0.35522 0.35796 0.35869 Eigenvalues --- 0.35887 0.35940 0.35965 0.36112 0.36333 Eigenvalues --- 0.36454 0.36514 0.36837 0.38030 0.40979 Eigenvalues --- 0.41149 0.41375 0.42073 0.42513 0.42971 Eigenvalues --- 0.44045 0.45260 0.45630 0.46221 0.46351 Eigenvalues --- 0.46721 0.47172 0.47482 0.47800 0.49863 Eigenvalues --- 0.50311 0.52122 0.52399 0.52645 0.53447 Eigenvalues --- 0.54012 0.54833 0.55416 0.57090 0.57712 Eigenvalues --- 0.60913 0.67324 1.28859 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-1.18620215D-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: 0.47117 0.52883 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002577 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 3.33857 -0.00000 -0.00000 -0.00000 -0.00000 3.33857 R2 3.16845 -0.00000 0.00000 -0.00000 0.00000 3.16845 R3 2.54961 0.00000 -0.00000 0.00000 -0.00000 2.54961 R4 2.60348 0.00000 -0.00000 -0.00000 -0.00000 2.60348 R5 1.82366 0.00000 -0.00000 0.00000 0.00000 1.82366 R6 2.66043 0.00000 -0.00000 0.00000 -0.00000 2.66043 R7 2.56481 -0.00000 -0.00000 -0.00000 -0.00000 2.56481 R8 2.49036 0.00000 -0.00000 0.00000 0.00000 2.49036 R9 2.55377 -0.00000 -0.00000 -0.00000 -0.00000 2.55377 R10 2.48893 0.00000 -0.00000 0.00000 0.00000 2.48893 R11 2.53972 -0.00000 0.00000 -0.00000 -0.00000 2.53972 R12 2.71945 0.00000 -0.00000 0.00000 0.00000 2.71945 R13 2.53348 -0.00000 -0.00000 -0.00000 -0.00000 2.53348 R14 2.51833 -0.00000 0.00000 0.00000 0.00000 2.51833 R15 2.19015 -0.00000 0.00000 -0.00000 -0.00000 2.19015 R16 2.03587 -0.00000 -0.00000 0.00000 0.00000 2.03587 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92227 -0.00000 -0.00000 -0.00000 -0.00000 2.92227 R19 2.04700 0.00000 -0.00000 0.00000 -0.00000 2.04700 R20 2.05588 0.00000 -0.00000 0.00000 -0.00000 2.05588 R21 2.93882 -0.00000 0.00000 -0.00000 -0.00000 2.93882 R22 2.78266 -0.00000 0.00000 -0.00000 -0.00000 2.78266 R23 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R24 2.62786 0.00000 0.00000 0.00000 0.00000 2.62786 R25 2.61310 0.00000 -0.00000 0.00000 -0.00000 2.61310 R26 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R27 2.63003 0.00000 0.00000 -0.00000 0.00000 2.63003 R28 2.61775 0.00000 -0.00000 0.00000 0.00000 2.61775 R29 2.05252 0.00000 -0.00000 0.00000 0.00000 2.05252 R30 2.58171 0.00000 0.00000 -0.00000 0.00000 2.58171 R31 2.60113 0.00000 0.00000 0.00000 0.00000 2.60113 R32 2.04223 -0.00000 -0.00000 0.00000 0.00000 2.04223 R33 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R34 2.03616 -0.00000 -0.00000 0.00000 -0.00000 2.03616 R35 2.77325 0.00000 0.00000 -0.00000 0.00000 2.77325 R36 2.64014 0.00000 0.00000 -0.00000 0.00000 2.64014 R37 2.64207 0.00000 0.00000 -0.00000 0.00000 2.64207 R38 2.61230 0.00000 -0.00000 0.00000 -0.00000 2.61230 R39 2.04110 -0.00000 -0.00000 0.00000 -0.00000 2.04110 R40 2.64058 0.00000 -0.00000 -0.00000 -0.00000 2.64058 R41 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R42 2.64229 0.00000 -0.00000 0.00000 -0.00000 2.64229 R43 2.69855 0.00000 -0.00000 0.00000 0.00000 2.69855 R44 2.61004 0.00000 -0.00000 0.00000 -0.00000 2.61004 R45 2.04086 0.00000 0.00000 -0.00000 0.00000 2.04086 R46 2.04025 -0.00000 -0.00000 0.00000 -0.00000 2.04025 A1 1.55281 -0.00000 0.00000 0.00000 0.00000 1.55281 A2 1.90712 0.00000 0.00000 -0.00000 0.00000 1.90712 A3 1.78887 -0.00000 -0.00000 0.00000 -0.00000 1.78887 A4 1.78510 0.00000 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0.00000 -3.12420 D41 1.95869 -0.00000 0.00000 0.00000 0.00000 1.95869 D42 -1.09646 -0.00000 0.00000 -0.00000 0.00000 -1.09646 D43 -2.21183 0.00000 0.00000 0.00000 0.00000 -2.21183 D44 1.01621 -0.00000 0.00000 -0.00000 0.00000 1.01621 D45 0.10711 -0.00000 -0.00000 0.00000 -0.00000 0.10710 D46 -3.02570 -0.00000 -0.00000 0.00000 -0.00000 -3.02570 D47 -1.94156 -0.00000 -0.00000 0.00000 -0.00000 -1.94156 D48 1.20882 -0.00000 -0.00000 0.00000 -0.00000 1.20882 D49 2.24751 -0.00000 -0.00000 0.00000 -0.00000 2.24751 D50 -0.88530 -0.00000 -0.00000 0.00000 -0.00000 -0.88530 D51 -3.08673 -0.00000 -0.00000 -0.00000 -0.00000 -3.08673 D52 -0.00506 -0.00000 -0.00000 0.00000 -0.00000 -0.00506 D53 -0.02846 -0.00000 0.00000 -0.00000 -0.00000 -0.02846 D54 3.05321 0.00000 -0.00000 0.00000 0.00000 3.05321 D55 0.03888 0.00000 0.00000 0.00000 0.00000 0.03888 D56 3.13427 0.00000 0.00000 0.00000 0.00000 3.13427 D57 -3.01772 -0.00000 0.00000 -0.00000 0.00000 -3.01772 D58 0.07767 0.00000 0.00000 0.00000 0.00000 0.07767 D59 3.13592 -0.00000 0.00000 -0.00000 -0.00000 3.13592 D60 -0.05089 -0.00000 -0.00000 -0.00000 -0.00000 -0.05089 D61 0.05206 -0.00000 0.00000 -0.00000 -0.00000 0.05206 D62 -3.13475 -0.00000 -0.00000 -0.00000 -0.00000 -3.13475 D63 -3.10158 0.00000 -0.00000 0.00000 0.00000 -3.10158 D64 0.08206 0.00000 0.00000 0.00000 0.00000 0.08206 D65 0.08591 0.00000 0.00000 0.00000 0.00000 0.08592 D66 -3.01363 0.00000 0.00000 0.00000 0.00000 -3.01363 D67 -0.03782 -0.00000 -0.00000 -0.00000 -0.00000 -0.03782 D68 3.05958 -0.00000 -0.00000 -0.00000 -0.00000 3.05958 D69 3.05048 0.00000 -0.00000 0.00000 -0.00000 3.05048 D70 -0.04363 -0.00000 -0.00000 -0.00000 -0.00000 -0.04363 D71 0.08517 -0.00000 0.00000 -0.00000 0.00000 0.08518 D72 -3.11610 0.00000 0.00000 -0.00000 0.00000 -3.11610 D73 -3.06508 -0.00000 0.00000 -0.00000 0.00000 -3.06508 D74 0.01683 -0.00000 0.00000 -0.00000 0.00000 0.01683 D75 0.00174 0.00000 -0.00000 -0.00000 -0.00000 0.00174 D76 3.13365 -0.00000 0.00000 0.00000 0.00000 3.13365 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-0.00380 D95 -0.00096 0.00000 0.00000 -0.00000 0.00000 -0.00096 D96 3.14090 0.00000 -0.00000 -0.00000 -0.00000 3.14090 D97 3.13939 0.00000 0.00000 0.00000 0.00000 3.13939 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00193 D99 0.00110 0.00000 0.00000 -0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 -0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 -0.00000 0.00000 -3.14077 D102 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00012 D103 0.00035 -0.00000 -0.00000 0.00000 -0.00000 0.00035 D104 3.14051 0.00000 -0.00000 0.00000 -0.00000 3.14051 D105 -3.14053 -0.00000 -0.00000 0.00000 -0.00000 -3.14053 D106 -0.00037 0.00000 -0.00000 -0.00000 -0.00000 -0.00037 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=-1.119625D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232988 5.345030 7.761932 2 9 0 -0.190507 7.364957 1.404118 3 9 0 2.984920 10.101591 4.850508 4 8 0 2.750453 5.900376 5.089308 5 1 0 1.807514 5.708604 5.015877 6 7 0 4.881589 6.221706 1.538580 7 7 0 4.823725 8.230828 2.567277 8 7 0 4.701906 7.230225 3.467404 9 7 0 1.897488 7.717778 8.766771 10 7 0 -0.126121 9.166919 15.928871 11 6 0 4.932426 7.573719 1.431011 12 6 0 4.726899 6.044479 2.835256 13 6 0 4.432866 7.515266 4.852069 14 6 0 2.936210 7.293472 5.171724 15 6 0 2.054724 8.057731 4.143423 16 6 0 1.276309 7.346433 3.231456 17 6 0 0.556280 8.057445 2.289046 18 6 0 0.540327 9.448888 2.264294 19 6 0 1.343761 10.158564 3.141664 20 6 0 2.091771 9.443500 4.033641 21 6 0 2.580967 7.822247 6.499323 22 6 0 2.227450 7.106035 7.620355 23 6 0 1.797230 5.503446 9.373219 24 6 0 1.660100 6.849269 9.749259 25 6 0 1.279789 7.324117 11.084756 26 6 0 1.086457 6.437881 12.147346 27 6 0 0.724787 6.907748 13.396091 28 6 0 0.552448 8.280026 13.595321 29 6 0 0.745418 9.175293 12.538751 30 6 0 1.106520 8.695444 11.294968 31 6 0 0.178045 8.769363 14.883568 32 1 0 5.059811 8.087032 0.492431 33 1 0 4.632986 5.108150 3.356888 34 1 0 1.257847 6.267788 3.199757 35 1 0 -0.142547 9.934025 1.572889 36 1 0 2.587619 8.896363 6.618275 37 1 0 1.651087 4.629205 9.985857 38 1 0 1.220069 5.374657 12.011964 39 1 0 0.576744 6.220012 14.215273 40 1 0 0.611341 10.235034 12.697893 41 1 0 1.257341 9.376959 10.471289 42 1 0 4.710497 8.546193 5.035052 43 1 0 5.017466 6.852207 5.486244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097551 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802505 4.447515 4.551040 0.965040 0.000000 6 N 6.820099 5.201082 5.442400 4.153633 4.669561 7 N 6.482607 5.219692 3.477657 4.011247 4.631931 8 N 5.300235 5.311403 3.620187 2.864829 3.618095 9 N 2.598499 7.661127 4.711920 4.189777 4.256064 10 N 9.320468 14.636245 11.544796 11.680800 11.610010 11 C 7.234264 5.127255 4.677165 4.576486 5.108326 12 C 5.566054 5.288922 4.853440 3.001309 3.659335 13 C 4.244608 5.769448 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407840 1.951935 15 C 4.525940 3.608988 2.354272 2.456200 2.518072 16 C 5.044409 2.343300 3.623751 2.777732 2.479681 17 C 6.334116 1.349196 4.078959 4.160386 3.810282 18 C 7.066171 2.369977 3.618088 5.045523 4.813179 19 C 6.731100 3.630053 2.369978 4.889199 4.850761 20 C 5.542342 4.055062 1.377705 3.755267 3.872343 21 C 2.802119 5.818187 2.842038 2.389656 2.695613 22 C 1.766696 6.674965 4.149599 2.851902 2.985376 23 C 1.676672 8.421573 6.558084 4.406595 4.362182 24 C 2.557422 8.563413 6.027479 4.878976 4.871114 25 C 3.983282 9.791741 7.034749 6.335241 6.302354 26 C 4.662694 10.858502 8.382767 7.271430 7.204833 27 C 6.038254 12.035540 9.398714 8.609341 8.534532 28 C 6.742911 12.248051 9.257796 9.101989 9.044018 29 C 6.300935 11.319599 8.061172 8.380897 8.351025 30 C 4.997655 10.063866 6.858331 7.001795 6.988533 31 C 8.164959 13.557425 10.503128 10.525013 10.459194 32 H 8.267717 5.377583 5.230339 5.589802 6.057716 33 H 5.022003 5.672087 5.466395 2.678215 3.331079 34 H 4.755609 2.554570 4.517278 2.435830 1.978158 35 H 8.062648 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103329 2.176103 3.367520 3.652130 37 H 2.407666 9.193588 7.622200 5.176936 5.088249 38 H 4.369171 10.884733 8.760425 7.109262 7.028644 39 H 6.719699 12.885079 10.419443 9.386715 9.295441 40 H 7.134815 11.680310 8.199582 9.014190 8.996264 41 H 4.954690 9.399894 5.924762 6.578885 6.597048 42 H 4.880714 6.212797 2.330436 3.293185 4.059507 43 H 3.899187 6.636991 3.885086 2.490561 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961773 6.874577 6.015460 0.000000 10 N 15.518759 14.279686 13.503658 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781472 14.308885 13 C 3.585227 2.425917 1.439071 4.668410 12.091645 14 C 4.258276 3.350297 2.454870 3.766078 11.340365 15 C 4.259972 3.190857 2.854705 4.638495 12.036742 16 C 4.138706 3.715838 3.435679 5.582425 12.903693 17 C 4.758302 4.280018 4.388512 6.623831 13.701876 18 C 5.457831 4.463515 4.867101 6.864461 13.683724 19 C 5.530367 4.019482 4.467484 6.156775 12.909553 20 C 4.938458 3.329320 3.468720 5.041665 12.103389 21 C 5.697680 4.545095 3.747187 2.370522 9.902163 22 C 6.694362 5.791321 4.835842 1.340661 8.877948 23 C 8.450487 7.932158 6.804232 2.298064 7.752218 24 C 8.842345 7.968569 6.989951 1.332645 6.837375 25 C 10.262443 9.269793 8.351273 2.430962 5.370098 26 C 11.269236 10.438370 9.436137 3.704618 4.818498 27 C 12.583728 11.653971 10.700481 4.843757 3.498982 28 C 12.974711 11.826410 10.995216 5.043823 2.586985 29 C 12.117563 10.814569 10.085952 4.204693 3.500366 30 C 10.749773 9.497688 8.737530 2.823693 4.818168 31 C 14.377155 13.174346 12.375907 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865739 16.320040 33 H 2.146638 3.226606 2.126069 6.599996 14.041989 34 H 3.986620 4.119349 3.586009 5.788200 13.128239 35 H 6.246954 5.343552 5.862461 7.799066 14.376471 36 H 6.182183 4.674793 4.144178 2.545855 9.701793 37 H 9.183065 8.835873 7.652649 3.329590 7.685618 38 H 11.127263 10.504578 9.411473 4.059604 5.615660 39 H 13.387690 12.560097 11.556565 5.802917 3.480617 40 H 12.604446 11.153044 10.533922 4.841949 3.481945 41 H 10.143179 8.746778 8.094931 2.463341 5.634118 42 H 4.202122 2.490420 2.046795 4.746052 11.935386 43 H 4.000006 3.233961 2.078026 4.609266 11.868565 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249276 3.197754 1.546399 0.000000 15 C 3.984046 3.592354 2.540080 1.555157 0.000000 16 C 4.081722 3.709263 3.552287 2.553961 1.394116 17 C 4.485629 4.663093 4.678778 3.815436 2.384124 18 C 4.847799 5.426175 5.058392 4.340417 2.785649 19 C 4.741970 5.335279 4.410792 3.855618 2.433616 20 C 4.282416 4.464680 3.141439 2.575060 1.390604 21 C 5.592756 4.603355 2.497442 1.472522 2.425417 22 C 6.770790 5.501938 3.562968 2.556026 3.608963 23 C 8.786020 7.184751 5.606675 4.706807 5.825928 24 C 8.968065 7.606338 5.666944 4.772798 5.748173 25 C 10.324672 9.031849 6.987476 6.140734 7.022878 26 C 11.442091 10.006129 8.098166 7.267251 8.223396 27 C 12.700822 11.326667 9.333769 8.525221 9.418230 28 C 12.948108 11.755965 9.596195 8.809801 9.573119 29 C 11.978229 10.945867 8.685508 7.912895 8.569991 30 C 10.639242 9.576090 7.346316 6.542737 7.242262 31 C 14.317995 13.163544 10.968466 10.203218 10.926072 32 H 1.077335 3.125969 4.441443 5.199538 4.728758 33 H 3.142880 1.075933 2.840743 3.308823 3.995761 34 H 4.282108 3.495289 3.790393 2.785244 2.174722 35 H 5.598798 6.358745 6.126812 5.422442 3.867315 36 H 5.844246 5.198172 2.903765 2.187073 2.666865 37 H 9.624071 7.911683 6.513327 5.650287 6.786144 38 H 11.426899 9.846750 8.134394 7.308616 8.355205 39 H 13.573571 12.114429 10.208671 9.407719 10.344264 40 H 12.357062 11.479119 9.141015 8.408390 8.944436 41 H 9.923938 9.025091 6.717552 5.936743 6.512915 42 H 3.739528 3.331358 1.083224 2.176254 2.843717 43 H 4.119797 2.786502 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550702 4.677724 4.974499 4.273515 2.991215 22 C 4.497210 5.667526 6.084631 5.491585 4.283301 23 C 6.433445 7.632062 8.226976 7.791536 6.642430 24 C 6.547993 7.637596 8.002287 7.396743 6.291634 25 C 7.853332 8.855831 9.102857 8.433913 7.407383 26 C 8.964073 10.004507 10.345972 9.747410 8.710719 27 C 10.189034 11.167660 11.419646 10.775166 9.795619 28 C 10.430976 11.308466 11.391161 10.650541 9.754430 29 C 9.500121 10.312216 10.280145 9.467316 8.615190 30 C 8.177339 9.045244 9.079720 8.286940 7.365947 31 C 11.789937 12.620296 12.642748 11.881123 11.038013 32 H 4.729232 4.848761 5.041814 5.011857 4.815541 33 H 4.036450 5.143750 6.065116 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948716 4.855135 4.842916 3.902199 2.688039 37 H 7.290111 8.496607 9.169823 8.804046 7.668149 38 H 8.999354 10.108070 10.586711 10.078853 8.998276 39 H 11.063564 12.066958 12.379534 11.778171 10.786650 40 H 9.919658 10.634331 10.463414 9.584560 8.825387 41 H 7.519213 8.317554 8.238570 7.371688 6.491842 42 H 4.060299 5.003693 5.087463 4.185639 2.943758 43 H 4.395974 5.619329 6.096596 5.470390 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792430 3.598290 2.551851 1.467538 0.000000 26 C 6.004181 4.716136 3.012332 2.499826 1.397100 27 C 7.200494 5.971301 4.393825 3.765318 2.413226 28 C 7.394432 6.315386 5.204327 4.250429 2.783114 29 C 6.455591 5.537947 4.960782 3.745437 2.413816 30 C 5.092610 4.157581 3.789334 2.470634 1.398124 31 C 8.773062 7.727935 6.606960 5.678414 4.211122 32 H 6.503655 7.732524 9.807536 9.938760 11.272442 33 H 4.631631 5.287278 6.662884 7.261677 8.710591 34 H 3.879964 4.602660 6.243940 6.587556 7.955471 35 H 6.012228 7.084226 9.178121 8.922907 9.965454 36 H 1.080704 2.083065 4.441432 3.854082 4.912416 37 H 4.818310 3.473108 1.077488 2.232654 2.933937 38 H 6.183198 4.826874 2.704195 2.736410 2.159553 39 H 8.131417 6.855859 5.044654 4.638417 3.393148 40 H 6.937091 6.179306 5.903195 4.610612 3.394477 41 H 4.466053 3.771741 4.062184 2.659465 2.142663 42 H 2.683857 3.863078 6.046911 5.865852 7.061313 43 H 2.811376 3.521796 5.224716 5.426344 6.748056 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423538 13.663367 13.857824 12.841812 11.519266 33 H 9.571740 10.922371 11.468962 10.768540 9.397753 34 H 8.950847 10.230295 10.611995 9.794538 8.452742 35 H 11.205026 12.235143 12.155558 11.027886 9.879932 36 H 6.234441 7.305034 7.293899 6.206734 4.909734 37 H 2.874395 4.204698 5.250117 5.291920 4.306347 38 H 1.080104 2.124024 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256111 9.406240 9.520421 8.510177 7.224782 43 H 7.745630 8.999770 9.366545 8.566503 7.241153 31 32 33 34 35 31 C 0.000000 32 H 15.211905 0.000000 33 H 12.888574 4.154640 0.000000 34 H 11.997304 5.009410 3.572256 0.000000 35 H 13.365380 5.625238 7.019789 4.248423 0.000000 36 H 8.610299 6.655277 5.400994 4.512645 5.829791 37 H 6.580147 10.663072 7.284528 6.992192 10.106249 38 H 4.566832 12.441874 9.307490 8.857431 11.472525 39 H 2.665477 14.556787 11.644478 11.036656 13.196255 40 H 2.667042 13.167236 11.389159 10.313660 11.154580 41 H 4.582822 10.756407 8.957255 7.908358 9.025050 42 H 10.843716 4.579111 3.826537 4.525509 6.120840 43 H 10.742680 5.144391 2.779158 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585171 2.201495 0.000000 39 H 8.301859 4.644657 2.446030 0.000000 40 H 6.531422 6.313598 4.946141 4.292323 0.000000 41 H 4.104428 4.788720 4.288762 4.944385 2.472119 42 H 2.671296 7.015216 8.421343 10.333222 8.852931 43 H 3.371087 6.043241 7.693399 9.814053 9.103039 41 42 43 41 H 0.000000 42 H 6.493622 0.000000 43 H 6.735249 1.779717 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): 0.3356620 0.0584122 0.0556087 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 2821.9891779276 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 = 2821.9539878043 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= 0.000039 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3201 1101. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 3369 2667. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.53D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001202 -0.000000261 -0.000000591 2 9 -0.000001742 0.000002890 0.000000625 3 9 0.000001005 -0.000000040 0.000000364 4 8 -0.000001624 0.000000068 -0.000000591 5 1 -0.000001759 0.000000705 -0.000000363 6 7 -0.000002440 -0.000000432 -0.000001122 7 7 -0.000000843 -0.000000632 -0.000000618 8 7 -0.000001228 -0.000000792 -0.000000824 9 7 0.000000623 -0.000000287 0.000000114 10 7 0.000003632 -0.000000755 0.000001070 11 6 -0.000001598 -0.000000423 -0.000000803 12 6 -0.000002182 -0.000000652 -0.000001131 13 6 -0.000000642 -0.000000953 -0.000000669 14 6 -0.000000696 -0.000000085 -0.000000292 15 6 -0.000000507 0.000000799 0.000000134 16 6 -0.000001226 0.000001488 0.000000194 17 6 -0.000001036 0.000002174 0.000000586 18 6 -0.000000140 0.000002212 0.000000932 19 6 0.000000592 0.000001434 0.000000901 20 6 0.000000380 0.000000786 0.000000494 21 6 0.000000034 -0.000000162 -0.000000060 22 6 -0.000000104 -0.000000213 -0.000000152 23 6 -0.000000640 -0.000000371 -0.000000400 24 6 0.000000344 -0.000000382 -0.000000028 25 6 0.000001039 -0.000000470 0.000000188 26 6 0.000000777 -0.000000602 0.000000030 27 6 0.000001442 -0.000000662 0.000000251 28 6 0.000002382 -0.000000608 0.000000644 29 6 0.000002649 -0.000000494 0.000000822 30 6 0.000001978 -0.000000403 0.000000591 31 6 0.000003086 -0.000000714 0.000000823 32 1 -0.000001537 -0.000000279 -0.000000717 33 1 -0.000002634 -0.000000710 -0.000001333 34 1 -0.000001930 0.000001504 -0.000000066 35 1 -0.000000035 0.000002820 0.000001245 36 1 0.000000761 -0.000000204 0.000000201 37 1 -0.000001023 -0.000000437 -0.000000586 38 1 0.000000051 -0.000000658 -0.000000276 39 1 0.000001237 -0.000000789 0.000000118 40 1 0.000003386 -0.000000440 0.000001103 41 1 0.000002185 -0.000000297 0.000000702 42 1 0.000000076 -0.000001181 -0.000000501 43 1 -0.000000890 -0.000001491 -0.000001012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003632 RMS 0.000001160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000038 RMS 0.000000008 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 22 23 24 107 DE= 4.09D-12 DEPred=-1.12D-11 R=-3.66D-01 Trust test=-3.66D-01 RLast= 8.29D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 Eigenvalues --- 0.00088 0.00353 0.00514 0.00617 0.00966 Eigenvalues --- 0.01175 0.01345 0.01517 0.01620 0.01839 Eigenvalues --- 0.01870 0.01882 0.01969 0.02085 0.02119 Eigenvalues --- 0.02120 0.02139 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02232 0.02254 0.02258 0.02283 Eigenvalues --- 0.02325 0.02383 0.02478 0.02503 0.02514 Eigenvalues --- 0.02718 0.02920 0.03902 0.04712 0.05413 Eigenvalues --- 0.05553 0.06417 0.06517 0.07173 0.07331 Eigenvalues --- 0.07948 0.08368 0.09126 0.11841 0.12701 Eigenvalues --- 0.14168 0.15797 0.15868 0.15948 0.15987 Eigenvalues --- 0.16004 0.16010 0.16019 0.16087 0.16096 Eigenvalues --- 0.16144 0.16749 0.20176 0.21389 0.22082 Eigenvalues --- 0.22717 0.23006 0.23188 0.23727 0.23824 Eigenvalues --- 0.23991 0.24355 0.24797 0.24916 0.25026 Eigenvalues --- 0.25187 0.25733 0.25873 0.26014 0.27118 Eigenvalues --- 0.28509 0.29818 0.33126 0.34181 0.34745 Eigenvalues --- 0.34954 0.35373 0.35520 0.35797 0.35870 Eigenvalues --- 0.35888 0.35940 0.35965 0.36109 0.36333 Eigenvalues --- 0.36454 0.36510 0.36831 0.38060 0.40984 Eigenvalues --- 0.41131 0.41365 0.42013 0.42453 0.42971 Eigenvalues --- 0.44045 0.45258 0.45573 0.46219 0.46355 Eigenvalues --- 0.46691 0.47172 0.47487 0.47806 0.49855 Eigenvalues --- 0.50307 0.52106 0.52355 0.52631 0.53443 Eigenvalues --- 0.54002 0.54805 0.55292 0.57077 0.57700 Eigenvalues --- 0.60917 0.67251 1.28854 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-1.33750684D-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= 8.77542437D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001882 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 3.33857 0.00000 0.00000 0.00000 0.00000 3.33857 R2 3.16845 0.00000 0.00000 0.00000 0.00000 3.16845 R3 2.54961 0.00000 0.00000 0.00000 0.00000 2.54961 R4 2.60348 -0.00000 0.00000 -0.00000 -0.00000 2.60348 R5 1.82366 -0.00000 0.00000 -0.00000 -0.00000 1.82366 R6 2.66043 0.00000 0.00000 0.00000 0.00000 2.66043 R7 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R8 2.49036 -0.00000 0.00000 -0.00000 -0.00000 2.49036 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48893 -0.00000 0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 0.00000 0.00000 0.00000 0.00000 2.53972 R12 2.71945 0.00000 0.00000 -0.00000 -0.00000 2.71945 R13 2.53348 0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.51833 0.00000 0.00000 -0.00000 -0.00000 2.51833 R15 2.19015 0.00000 0.00000 0.00000 0.00000 2.19015 R16 2.03587 0.00000 0.00000 0.00000 0.00000 2.03587 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92227 -0.00000 0.00000 0.00000 0.00000 2.92227 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05588 -0.00000 0.00000 0.00000 0.00000 2.05588 R21 2.93882 0.00000 0.00000 -0.00000 -0.00000 2.93882 R22 2.78266 0.00000 0.00000 0.00000 0.00000 2.78266 R23 2.63450 0.00000 0.00000 -0.00000 -0.00000 2.63450 R24 2.62786 -0.00000 0.00000 -0.00000 -0.00000 2.62786 R25 2.61310 -0.00000 0.00000 0.00000 0.00000 2.61310 R26 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R27 2.63003 0.00000 0.00000 -0.00000 -0.00000 2.63003 R28 2.61775 0.00000 0.00000 0.00000 0.00000 2.61775 R29 2.05252 0.00000 0.00000 0.00000 0.00000 2.05252 R30 2.58171 -0.00000 0.00000 -0.00000 -0.00000 2.58171 R31 2.60113 -0.00000 0.00000 -0.00000 -0.00000 2.60113 R32 2.04223 -0.00000 0.00000 -0.00000 -0.00000 2.04223 R33 2.65333 0.00000 0.00000 -0.00000 -0.00000 2.65333 R34 2.03616 0.00000 0.00000 0.00000 0.00000 2.03616 R35 2.77325 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2.25339 A8 1.95723 0.00000 0.00000 -0.00000 -0.00000 1.95723 A9 2.01034 0.00000 0.00000 -0.00000 -0.00000 2.01034 A10 2.15090 -0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 -0.00000 0.00000 0.00000 0.00000 2.12192 A12 1.92446 0.00000 0.00000 -0.00000 -0.00000 1.92446 A13 2.21970 0.00000 0.00000 0.00000 0.00000 2.21970 A14 2.13902 -0.00000 0.00000 -0.00000 -0.00000 2.13902 A15 1.92989 -0.00000 0.00000 0.00000 0.00000 1.92989 A16 1.87877 0.00000 0.00000 -0.00000 -0.00000 1.87877 A17 1.91740 -0.00000 0.00000 0.00000 0.00000 1.91740 A18 1.92798 0.00000 0.00000 -0.00000 -0.00000 1.92798 A19 1.88826 -0.00000 0.00000 0.00000 0.00000 1.88826 A20 1.92181 0.00000 0.00000 0.00000 0.00000 1.92181 A21 1.83125 -0.00000 0.00000 -0.00000 -0.00000 1.83125 A22 1.95281 0.00000 0.00000 0.00000 0.00000 1.95281 A23 1.95658 -0.00000 0.00000 -0.00000 -0.00000 1.95658 A24 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A25 1.94803 0.00000 0.00000 -0.00000 -0.00000 1.94803 A26 1.85764 0.00000 0.00000 0.00000 0.00000 1.85764 A27 2.09242 0.00000 0.00000 -0.00000 -0.00000 2.09242 A28 2.12566 -0.00000 0.00000 -0.00000 -0.00000 2.12566 A29 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 A30 2.06487 -0.00000 0.00000 0.00000 0.00000 2.06487 A31 2.13967 0.00000 0.00000 -0.00000 -0.00000 2.13967 A32 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A33 2.06157 0.00000 0.00000 0.00000 0.00000 2.06157 A34 2.08879 0.00000 0.00000 0.00000 0.00000 2.08879 A35 2.13195 -0.00000 0.00000 -0.00000 -0.00000 2.13195 A36 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A37 2.05453 0.00000 0.00000 0.00000 0.00000 2.05453 A38 2.14004 0.00000 0.00000 0.00000 0.00000 2.14004 A39 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 A40 2.03362 -0.00000 0.00000 0.00000 0.00000 2.03362 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.16342 -0.00000 0.00000 -0.00000 -0.00000 2.16342 A43 2.22609 -0.00000 0.00000 -0.00000 -0.00000 2.22609 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01429 0.00000 0.00000 0.00000 0.00000 2.01429 A46 1.96825 -0.00000 0.00000 0.00000 0.00000 1.96825 A47 2.19335 -0.00000 0.00000 -0.00000 -0.00000 2.19335 A48 2.12024 0.00000 0.00000 -0.00000 -0.00000 2.12024 A49 1.95338 -0.00000 0.00000 -0.00000 -0.00000 1.95338 A50 2.10018 -0.00000 0.00000 0.00000 0.00000 2.10018 A51 2.22961 0.00000 0.00000 -0.00000 -0.00000 2.22961 A52 1.99306 -0.00000 0.00000 0.00000 0.00000 1.99306 A53 2.10157 0.00000 0.00000 0.00000 0.00000 2.10157 A54 2.18851 -0.00000 0.00000 -0.00000 -0.00000 2.18851 A55 2.12087 0.00000 0.00000 -0.00000 -0.00000 2.12087 A56 2.07865 0.00000 0.00000 0.00000 0.00000 2.07865 A57 2.08366 -0.00000 0.00000 0.00000 0.00000 2.08366 A58 2.10324 -0.00000 0.00000 -0.00000 -0.00000 2.10324 A59 2.10828 0.00000 0.00000 -0.00000 -0.00000 2.10828 A60 2.07165 0.00000 0.00000 0.00000 0.00000 2.07166 A61 2.08848 0.00000 0.00000 -0.00000 -0.00000 2.08848 A62 2.09983 -0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09488 0.00000 0.00000 -0.00000 -0.00000 2.09488 A64 2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A65 2.09150 -0.00000 0.00000 -0.00000 -0.00000 2.09150 A66 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A67 2.08761 0.00000 0.00000 -0.00000 -0.00000 2.08761 A68 2.09416 0.00000 0.00000 0.00000 0.00000 2.09416 A69 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A70 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A71 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A73 3.14200 -0.00000 0.00000 0.00000 0.00000 3.14200 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00594 -0.00000 0.00000 -0.00000 -0.00000 -0.00594 D2 3.08046 -0.00000 0.00000 -0.00000 -0.00000 3.08046 D3 0.00231 0.00000 0.00000 -0.00000 -0.00000 0.00231 D4 3.13792 0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.84931 0.00000 0.00000 -0.00000 -0.00000 -2.84931 D6 -0.76889 -0.00000 0.00000 -0.00000 -0.00000 -0.76889 D7 1.31659 0.00000 0.00000 0.00000 0.00000 1.31659 D8 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D9 3.13666 -0.00000 0.00000 -0.00000 -0.00000 3.13666 D10 -0.01124 -0.00000 0.00000 -0.00000 -0.00000 -0.01124 D11 3.13337 -0.00000 0.00000 -0.00000 -0.00000 3.13337 D12 -0.01275 -0.00000 0.00000 0.00000 0.00000 -0.01275 D13 -3.04142 -0.00000 0.00000 -0.00000 -0.00000 -3.04142 D14 0.00595 0.00000 0.00000 -0.00000 -0.00000 0.00595 D15 -3.12773 0.00000 0.00000 0.00000 0.00000 -3.12773 D16 0.01589 0.00000 0.00000 0.00000 0.00000 0.01589 D17 -3.12856 0.00000 0.00000 0.00000 0.00000 -3.12856 D18 3.03232 0.00000 0.00000 0.00000 0.00000 3.03233 D19 -0.11212 0.00000 0.00000 0.00000 0.00000 -0.11212 D20 1.76021 0.00000 0.00000 0.00000 0.00000 1.76021 D21 -0.34729 0.00000 0.00000 0.00000 0.00000 -0.34728 D22 -2.43999 -0.00000 0.00000 0.00000 0.00000 -2.43999 D23 -1.24429 0.00000 0.00000 0.00000 0.00000 -1.24429 D24 2.93140 0.00000 0.00000 0.00000 0.00000 2.93140 D25 0.83869 -0.00000 0.00000 0.00000 0.00000 0.83870 D26 0.00804 0.00000 0.00000 0.00000 0.00000 0.00804 D27 -3.08098 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0.10710 0.00000 0.00000 0.00000 0.00000 0.10711 D46 -3.02570 0.00000 0.00000 0.00000 0.00000 -3.02570 D47 -1.94156 0.00000 0.00000 0.00000 0.00000 -1.94156 D48 1.20882 0.00000 0.00000 0.00000 0.00000 1.20882 D49 2.24751 0.00000 0.00000 0.00000 0.00000 2.24751 D50 -0.88530 0.00000 0.00000 0.00000 0.00000 -0.88530 D51 -3.08673 0.00000 0.00000 0.00000 0.00000 -3.08673 D52 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D53 -0.02846 0.00000 0.00000 0.00000 0.00000 -0.02846 D54 3.05321 -0.00000 0.00000 -0.00000 -0.00000 3.05321 D55 0.03888 -0.00000 0.00000 -0.00000 -0.00000 0.03888 D56 3.13427 -0.00000 0.00000 -0.00000 -0.00000 3.13427 D57 -3.01772 0.00000 0.00000 -0.00000 -0.00000 -3.01772 D58 0.07767 -0.00000 0.00000 -0.00000 -0.00000 0.07767 D59 3.13592 -0.00000 0.00000 0.00000 0.00000 3.13592 D60 -0.05089 0.00000 0.00000 0.00000 0.00000 -0.05089 D61 0.05206 0.00000 0.00000 0.00000 0.00000 0.05206 D62 -3.13475 0.00000 0.00000 0.00000 0.00000 -3.13475 D63 -3.10158 -0.00000 0.00000 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D82 -3.07744 0.00000 0.00000 0.00003 0.00003 -3.07741 D83 -3.13849 -0.00000 0.00000 -0.00000 -0.00000 -3.13849 D84 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D85 0.00205 -0.00000 0.00000 0.00000 0.00000 0.00205 D86 -3.13503 0.00000 0.00000 0.00000 0.00000 -3.13503 D87 3.13865 -0.00000 0.00000 0.00000 0.00000 3.13865 D88 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D89 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D90 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D91 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D94 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D97 3.13939 -0.00000 0.00000 -0.00000 -0.00000 3.13939 D98 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D106 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.745725D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232976 5.345030 7.761930 2 9 0 -0.190501 7.364970 1.404109 3 9 0 2.984926 10.101590 4.850510 4 8 0 2.750443 5.900376 5.089307 5 1 0 1.807503 5.708608 5.015873 6 7 0 4.881588 6.221699 1.538584 7 7 0 4.823730 8.230820 2.567280 8 7 0 4.701905 7.230219 3.467407 9 7 0 1.897485 7.717779 8.766771 10 7 0 -0.126112 9.166917 15.928875 11 6 0 4.932432 7.573711 1.431015 12 6 0 4.726894 6.044472 2.835259 13 6 0 4.432863 7.515260 4.852071 14 6 0 2.936206 7.293471 5.171723 15 6 0 2.054724 8.057735 4.143421 16 6 0 1.276309 7.346440 3.231452 17 6 0 0.556286 8.057456 2.289040 18 6 0 0.540338 9.448898 2.264289 19 6 0 1.343772 10.158570 3.141661 20 6 0 2.091777 9.443504 4.033640 21 6 0 2.580962 7.822246 6.499323 22 6 0 2.227443 7.106036 7.620354 23 6 0 1.797220 5.503446 9.373218 24 6 0 1.660095 6.849270 9.749258 25 6 0 1.279788 7.324116 11.084756 26 6 0 1.086489 6.437883 12.147355 27 6 0 0.724821 6.907750 13.396100 28 6 0 0.552452 8.280025 13.595323 29 6 0 0.745388 9.175289 12.538745 30 6 0 1.106487 8.695441 11.294961 31 6 0 0.178052 8.769361 14.883572 32 1 0 5.059820 8.087024 0.492435 33 1 0 4.632976 5.108143 3.356890 34 1 0 1.257844 6.267795 3.199752 35 1 0 -0.142532 9.934039 1.572882 36 1 0 2.587617 8.896363 6.618275 37 1 0 1.651073 4.629206 9.985855 38 1 0 1.220128 5.374662 12.011978 39 1 0 0.576806 6.220015 14.215289 40 1 0 0.611286 10.235028 12.697881 41 1 0 1.257283 9.376954 10.471276 42 1 0 4.710497 8.546187 5.035056 43 1 0 5.017460 6.852199 5.486248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097555 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802506 4.447516 4.551040 0.965040 0.000000 6 N 6.820097 5.201081 5.442402 4.153632 4.669561 7 N 6.482606 5.219691 3.477660 4.011248 4.631932 8 N 5.300233 5.311402 3.620188 2.864829 3.618095 9 N 2.598499 7.661132 4.711920 4.189777 4.256066 10 N 9.320468 14.636256 11.544797 11.680800 11.610012 11 C 7.234263 5.127254 4.677167 4.576486 5.108326 12 C 5.566052 5.288920 4.853441 3.001309 3.659334 13 C 4.244606 5.769448 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407841 1.951935 15 C 4.525941 3.608988 2.354272 2.456200 2.518072 16 C 5.044411 2.343300 3.623751 2.777732 2.479682 17 C 6.334119 1.349196 4.078959 4.160386 3.810282 18 C 7.066174 2.369977 3.618088 5.045523 4.813179 19 C 6.731102 3.630053 2.369978 4.889199 4.850761 20 C 5.542343 4.055062 1.377705 3.755267 3.872343 21 C 2.802119 5.818188 2.842038 2.389656 2.695613 22 C 1.766697 6.674969 4.149598 2.851902 2.985377 23 C 1.676672 8.421580 6.558084 4.406595 4.362184 24 C 2.557422 8.563420 6.027479 4.878976 4.871116 25 C 3.983281 9.791749 7.034749 6.335241 6.302356 26 C 4.662694 10.858523 8.382766 7.271430 7.204840 27 C 6.038253 12.035561 9.398713 8.609341 8.534538 28 C 6.742910 12.248061 9.257796 9.101989 9.044020 29 C 6.300935 11.319597 8.061174 8.380897 8.351022 30 C 4.997654 10.063861 6.858334 7.001795 6.988529 31 C 8.164958 13.557436 10.503129 10.525013 10.459196 32 H 8.267716 5.377582 5.230342 5.589802 6.057716 33 H 5.022000 5.672085 5.466395 2.678214 3.331077 34 H 4.755612 2.554570 4.517278 2.435830 1.978159 35 H 8.062652 2.575053 4.533422 6.083172 5.788877 36 H 3.747757 6.103329 2.176102 3.367520 3.652130 37 H 2.407667 9.193594 7.622200 5.176937 5.088251 38 H 4.369170 10.884764 8.760421 7.109262 7.028656 39 H 6.719698 12.885108 10.419441 9.386715 9.295450 40 H 7.134815 11.680299 8.199586 9.014189 8.996258 41 H 4.954690 9.399877 5.924767 6.578884 6.597039 42 H 4.880713 6.212795 2.330436 3.293185 4.059507 43 H 3.899184 6.636991 3.885086 2.490561 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961772 6.874577 6.015459 0.000000 10 N 15.518758 14.279686 13.503656 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781471 14.308882 13 C 3.585227 2.425917 1.439071 4.668408 12.091642 14 C 4.258276 3.350298 2.454870 3.766078 11.340366 15 C 4.259972 3.190858 2.854705 4.638497 12.036746 16 C 4.138705 3.715837 3.435678 5.582429 12.903700 17 C 4.758301 4.280018 4.388511 6.623835 13.701886 18 C 5.457830 4.463515 4.867101 6.864466 13.683734 19 C 5.530367 4.019483 4.467484 6.156779 12.909561 20 C 4.938459 3.329321 3.468720 5.041667 12.103394 21 C 5.697680 4.545096 3.747187 2.370522 9.902164 22 C 6.694361 5.791321 4.835840 1.340661 8.877948 23 C 8.450485 7.932157 6.804229 2.298064 7.752217 24 C 8.842343 7.968568 6.989949 1.332645 6.837374 25 C 10.262441 9.269792 8.351270 2.430962 5.370098 26 C 11.269229 10.438363 9.436128 3.704618 4.818498 27 C 12.583722 11.653965 10.700473 4.843756 3.498982 28 C 12.974709 11.826410 10.995214 5.043823 2.586985 29 C 12.117566 10.814574 10.085956 4.204694 3.500366 30 C 10.749776 9.497694 8.737535 2.823694 4.818168 31 C 14.377153 13.174346 12.375905 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865740 16.320041 33 H 2.146638 3.226606 2.126069 6.599994 14.041985 34 H 3.986618 4.119348 3.586008 5.788203 13.128245 35 H 6.246953 5.343551 5.862460 7.799072 14.376484 36 H 6.182183 4.674795 4.144179 2.545855 9.701794 37 H 9.183064 8.835872 7.652647 3.329589 7.685616 38 H 11.127252 10.504565 9.411458 4.059603 5.615660 39 H 13.387681 12.560088 11.556553 5.802916 3.480617 40 H 12.604452 11.153054 10.533931 4.841950 3.481944 41 H 10.143186 8.746789 8.094942 2.463343 5.634118 42 H 4.202122 2.490420 2.046795 4.746051 11.935384 43 H 4.000006 3.233960 2.078026 4.609262 11.868559 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513405 0.000000 14 C 4.249276 3.197754 1.546400 0.000000 15 C 3.984046 3.592354 2.540080 1.555157 0.000000 16 C 4.081722 3.709262 3.552287 2.553961 1.394116 17 C 4.485629 4.663092 4.678777 3.815436 2.384124 18 C 4.847799 5.426174 5.058392 4.340417 2.785649 19 C 4.741971 5.335279 4.410791 3.855618 2.433616 20 C 4.282418 4.464681 3.141439 2.575060 1.390604 21 C 5.592756 4.603354 2.497442 1.472522 2.425418 22 C 6.770790 5.501937 3.562967 2.556026 3.608965 23 C 8.786019 7.184748 5.606672 4.706807 5.825931 24 C 8.968064 7.606336 5.666941 4.772798 5.748176 25 C 10.324671 9.031846 6.987474 6.140734 7.022881 26 C 11.442085 10.006120 8.098155 7.267249 8.223402 27 C 12.700817 11.326659 9.333760 8.525220 9.418236 28 C 12.948107 11.755962 9.596192 8.809801 9.573123 29 C 11.978233 10.945869 8.685513 7.912897 8.569991 30 C 10.639246 9.576093 7.346322 6.542739 7.242261 31 C 14.317995 13.163541 10.968463 10.203218 10.926076 32 H 1.077335 3.125969 4.441443 5.199539 4.728759 33 H 3.142880 1.075933 2.840743 3.308822 3.995760 34 H 4.282107 3.495287 3.790392 2.785243 2.174722 35 H 5.598797 6.358744 6.126811 5.422442 3.867315 36 H 5.844247 5.198172 2.903766 2.187073 2.666866 37 H 9.624069 7.911680 6.513325 5.650287 6.786146 38 H 11.426888 9.846736 8.134377 7.308613 8.355214 39 H 13.573563 12.114418 10.208657 9.407718 10.344272 40 H 12.357070 11.479125 9.141024 8.408392 8.944434 41 H 9.923947 9.025098 6.717565 5.936745 6.512910 42 H 3.739528 3.331359 1.083224 2.176254 2.843717 43 H 4.119797 2.786503 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550703 4.677726 4.974500 4.273516 2.991215 22 C 4.497212 5.667529 6.084634 5.491588 4.283303 23 C 6.433449 7.632068 8.226981 7.791540 6.642432 24 C 6.547997 7.637602 8.002293 7.396747 6.291636 25 C 7.853337 8.855838 9.102864 8.433919 7.407386 26 C 8.964086 10.004524 10.345989 9.747421 8.710725 27 C 10.189046 11.167677 11.419663 10.775178 9.795625 28 C 10.430982 11.308474 11.391170 10.650548 9.754434 29 C 9.500120 10.312215 10.280144 9.467317 8.615191 30 C 8.177336 9.045240 9.079718 8.286939 7.365947 31 C 11.789944 12.620305 12.642758 11.881131 11.038017 32 H 4.729232 4.848761 5.041814 5.011858 4.815543 33 H 4.036449 5.143748 6.065114 6.030920 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948716 4.855136 4.842917 3.902200 2.688040 37 H 7.290115 8.496612 9.169828 8.804050 7.668152 38 H 8.999372 10.108095 10.586735 10.078868 8.998284 39 H 11.063581 12.066981 12.379556 11.778187 10.786658 40 H 9.919651 10.634323 10.463407 9.584557 8.825386 41 H 7.519202 8.317539 8.238557 7.371680 6.491839 42 H 4.060298 5.003692 5.087461 4.185638 2.943757 43 H 4.395974 5.619328 6.096596 5.470389 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792431 3.598290 2.551851 1.467538 0.000000 26 C 6.004180 4.716136 3.012332 2.499826 1.397100 27 C 7.200493 5.971301 4.393824 3.765317 2.413226 28 C 7.394433 6.315386 5.204326 4.250429 2.783114 29 C 6.455593 5.537948 4.960781 3.745437 2.413816 30 C 5.092612 4.157582 3.789333 2.470633 1.398124 31 C 8.773063 7.727935 6.606959 5.678413 4.211122 32 H 6.503656 7.732524 9.807535 9.938759 11.272442 33 H 4.631630 5.287276 6.662880 7.261674 8.710587 34 H 3.879965 4.602662 6.243944 6.587560 7.955476 35 H 6.012230 7.084229 9.178128 8.922914 9.965463 36 H 1.080704 2.083065 4.441432 3.854081 4.912416 37 H 4.818310 3.473108 1.077488 2.232654 2.933936 38 H 6.183195 4.826872 2.704196 2.736410 2.159553 39 H 8.131416 6.855859 5.044654 4.638417 3.393148 40 H 6.937094 6.179307 5.903193 4.610611 3.394477 41 H 4.466056 3.771742 4.062183 2.659465 2.142663 42 H 2.683857 3.863076 6.046908 5.865849 7.061310 43 H 2.811375 3.521794 5.224711 5.426339 6.748051 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423533 13.663363 13.857824 12.841816 11.519270 33 H 9.571731 10.922362 11.468958 10.768541 9.397755 34 H 8.950860 10.230307 10.612000 9.794536 8.452739 35 H 11.205047 12.235163 12.155569 11.027886 9.879929 36 H 6.234439 7.305033 7.293900 6.206737 4.909736 37 H 2.874395 4.204696 5.250114 5.291917 4.306344 38 H 1.080104 2.124025 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256099 9.406229 9.520418 8.510183 7.224790 43 H 7.745613 8.999755 9.366540 8.566508 7.241160 31 32 33 34 35 31 C 0.000000 32 H 15.211905 0.000000 33 H 12.888570 4.154640 0.000000 34 H 11.997309 5.009409 3.572254 0.000000 35 H 13.365392 5.625237 7.019788 4.248423 0.000000 36 H 8.610300 6.655279 5.400993 4.512645 5.829792 37 H 6.580144 10.663071 7.284525 6.992196 10.106255 38 H 4.566832 12.441865 9.307475 8.857451 11.472553 39 H 2.665477 14.556781 11.644466 11.036673 13.196282 40 H 2.667042 13.167243 11.389163 10.313653 11.154571 41 H 4.582822 10.756416 8.957262 7.908346 9.025035 42 H 10.843714 4.579111 3.826538 4.525508 6.120839 43 H 10.742675 5.144391 2.779159 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585168 2.201497 0.000000 39 H 8.301856 4.644656 2.446031 0.000000 40 H 6.531426 6.313595 4.946141 4.292323 0.000000 41 H 4.104434 4.788717 4.288762 4.944385 2.472119 42 H 2.671297 7.015214 8.421323 10.333207 8.852944 43 H 3.371086 6.043238 7.693373 9.814032 9.103051 41 42 43 41 H 0.000000 42 H 6.493640 0.000000 43 H 6.735267 1.779717 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): 0.3356623 0.0584122 0.0556086 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 2821.9890882113 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 = 2821.9538980880 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 212. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1675 173. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 212. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1925 1808. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.35D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001205 -0.000000252 -0.000000560 2 9 -0.000001742 0.000002887 0.000000624 3 9 0.000001046 -0.000000007 0.000000404 4 8 -0.000001617 0.000000083 -0.000000592 5 1 -0.000001771 0.000000692 -0.000000362 6 7 -0.000002444 -0.000000414 -0.000001141 7 7 -0.000000845 -0.000000647 -0.000000607 8 7 -0.000001229 -0.000000778 -0.000000830 9 7 0.000000619 -0.000000284 0.000000099 10 7 0.000003634 -0.000000763 0.000001046 11 6 -0.000001597 -0.000000442 -0.000000803 12 6 -0.000002174 -0.000000635 -0.000001121 13 6 -0.000000653 -0.000000957 -0.000000681 14 6 -0.000000690 -0.000000051 -0.000000310 15 6 -0.000000488 0.000000708 0.000000172 16 6 -0.000001210 0.000001487 0.000000209 17 6 -0.000001037 0.000002199 0.000000580 18 6 -0.000000152 0.000002188 0.000000927 19 6 0.000000542 0.000001527 0.000000842 20 6 0.000000363 0.000000725 0.000000490 21 6 0.000000031 -0.000000155 -0.000000072 22 6 -0.000000119 -0.000000240 -0.000000115 23 6 -0.000000622 -0.000000380 -0.000000435 24 6 0.000000354 -0.000000380 -0.000000042 25 6 0.000001035 -0.000000458 0.000000184 26 6 0.000000769 -0.000000608 0.000000028 27 6 0.000001429 -0.000000686 0.000000247 28 6 0.000002383 -0.000000623 0.000000647 29 6 0.000002669 -0.000000478 0.000000802 30 6 0.000001994 -0.000000403 0.000000573 31 6 0.000003074 -0.000000693 0.000000885 32 1 -0.000001539 -0.000000280 -0.000000714 33 1 -0.000002633 -0.000000718 -0.000001331 34 1 -0.000001932 0.000001509 -0.000000068 35 1 -0.000000028 0.000002815 0.000001258 36 1 0.000000759 -0.000000202 0.000000204 37 1 -0.000001020 -0.000000433 -0.000000593 38 1 0.000000036 -0.000000657 -0.000000275 39 1 0.000001227 -0.000000790 0.000000117 40 1 0.000003393 -0.000000428 0.000001108 41 1 0.000002195 -0.000000300 0.000000712 42 1 0.000000079 -0.000001183 -0.000000499 43 1 -0.000000886 -0.000001495 -0.000001008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003634 RMS 0.000001160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000062 RMS 0.000000012 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 22 23 24 108 DE= -6.82D-12 DEPred=-1.75D-12 R= 3.91D+00 Trust test= 3.91D+00 RLast= 6.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 Eigenvalues --- 0.00087 0.00335 0.00508 0.00617 0.00974 Eigenvalues --- 0.01172 0.01345 0.01525 0.01620 0.01840 Eigenvalues --- 0.01872 0.01884 0.01965 0.02087 0.02119 Eigenvalues --- 0.02120 0.02142 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02234 0.02254 0.02258 0.02285 Eigenvalues --- 0.02327 0.02380 0.02478 0.02504 0.02515 Eigenvalues --- 0.02718 0.02922 0.03910 0.04721 0.05423 Eigenvalues --- 0.05554 0.06409 0.06522 0.07180 0.07369 Eigenvalues --- 0.07953 0.08364 0.09131 0.11878 0.12716 Eigenvalues --- 0.14299 0.15800 0.15877 0.15947 0.15989 Eigenvalues --- 0.16004 0.16010 0.16019 0.16088 0.16099 Eigenvalues --- 0.16143 0.16772 0.20138 0.21438 0.22086 Eigenvalues --- 0.22720 0.23004 0.23196 0.23725 0.23821 Eigenvalues --- 0.24009 0.24392 0.24799 0.24919 0.25029 Eigenvalues --- 0.25188 0.25734 0.25873 0.26019 0.27117 Eigenvalues --- 0.28500 0.29827 0.33130 0.34178 0.34746 Eigenvalues --- 0.34954 0.35371 0.35522 0.35797 0.35870 Eigenvalues --- 0.35888 0.35941 0.35969 0.36110 0.36334 Eigenvalues --- 0.36455 0.36511 0.36830 0.38055 0.40978 Eigenvalues --- 0.41129 0.41372 0.42082 0.42527 0.42972 Eigenvalues --- 0.44042 0.45242 0.45591 0.46215 0.46358 Eigenvalues --- 0.46674 0.47173 0.47481 0.47812 0.49826 Eigenvalues --- 0.50300 0.52095 0.52438 0.52642 0.53447 Eigenvalues --- 0.54029 0.54805 0.55294 0.57056 0.57711 Eigenvalues --- 0.60915 0.67231 1.28852 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-3.39630628D-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= 8.70526052D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003251 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 3.33857 -0.00000 0.00000 -0.00000 -0.00000 3.33857 R2 3.16845 -0.00000 0.00000 0.00000 0.00000 3.16845 R3 2.54961 0.00000 0.00000 -0.00000 -0.00000 2.54961 R4 2.60348 0.00000 0.00000 0.00000 0.00000 2.60348 R5 1.82366 0.00000 0.00000 -0.00000 -0.00000 1.82366 R6 2.66043 -0.00000 0.00000 -0.00000 -0.00000 2.66043 R7 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R8 2.49036 0.00000 0.00000 -0.00000 -0.00000 2.49036 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48893 0.00000 0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 -0.00000 0.00000 0.00000 0.00000 2.53972 R12 2.71945 0.00000 0.00000 -0.00000 -0.00000 2.71945 R13 2.53348 -0.00000 0.00000 -0.00000 -0.00000 2.53348 R14 2.51833 -0.00000 0.00000 0.00000 0.00000 2.51833 R15 2.19015 -0.00000 0.00000 -0.00000 -0.00000 2.19015 R16 2.03587 -0.00000 0.00000 -0.00000 -0.00000 2.03587 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92227 0.00000 0.00000 -0.00000 -0.00000 2.92227 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05588 0.00000 0.00000 -0.00000 -0.00000 2.05588 R21 2.93882 -0.00000 0.00000 0.00000 0.00000 2.93882 R22 2.78266 -0.00000 0.00000 0.00000 0.00000 2.78266 R23 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R24 2.62786 0.00000 0.00000 0.00000 0.00000 2.62786 R25 2.61310 0.00000 0.00000 -0.00000 -0.00000 2.61310 R26 2.03952 -0.00000 0.00000 0.00000 0.00000 2.03952 R27 2.63003 -0.00000 0.00000 0.00000 0.00000 2.63003 R28 2.61775 0.00000 0.00000 -0.00000 -0.00000 2.61775 R29 2.05252 -0.00000 0.00000 -0.00000 -0.00000 2.05252 R30 2.58171 0.00000 0.00000 0.00000 0.00000 2.58171 R31 2.60113 0.00000 0.00000 0.00000 0.00000 2.60113 R32 2.04223 0.00000 0.00000 0.00000 0.00000 2.04223 R33 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R34 2.03616 -0.00000 0.00000 -0.00000 -0.00000 2.03616 R35 2.77325 0.00000 0.00000 0.00000 0.00000 2.77325 R36 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R37 2.64207 0.00000 0.00000 0.00000 0.00000 2.64207 R38 2.61230 0.00000 0.00000 -0.00000 -0.00000 2.61230 R39 2.04110 -0.00000 0.00000 -0.00000 -0.00000 2.04110 R40 2.64058 0.00000 0.00000 -0.00000 -0.00000 2.64058 R41 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R42 2.64229 0.00000 0.00000 0.00000 0.00000 2.64229 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61004 0.00000 0.00000 -0.00000 -0.00000 2.61004 R45 2.04086 0.00000 0.00000 0.00000 0.00000 2.04086 R46 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 A1 1.55281 -0.00000 0.00000 0.00000 0.00000 1.55281 A2 1.90712 0.00000 0.00000 0.00000 0.00000 1.90712 A3 1.78887 -0.00000 0.00000 -0.00000 -0.00000 1.78887 A4 1.78510 0.00000 0.00000 -0.00000 -0.00000 1.78510 A5 1.91589 -0.00000 0.00000 -0.00000 -0.00000 1.91589 A6 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A7 2.25339 0.00000 0.00000 -0.00000 -0.00000 2.25339 A8 1.95723 -0.00000 0.00000 0.00000 0.00000 1.95723 A9 2.01034 0.00000 0.00000 0.00000 0.00000 2.01034 A10 2.15090 -0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 -0.00000 0.00000 -0.00000 -0.00000 2.12192 A12 1.92446 0.00000 0.00000 0.00000 0.00000 1.92446 A13 2.21970 -0.00000 0.00000 -0.00000 -0.00000 2.21970 A14 2.13902 -0.00000 0.00000 0.00000 0.00000 2.13902 A15 1.92989 0.00000 0.00000 -0.00000 -0.00000 1.92989 A16 1.87877 -0.00000 0.00000 0.00000 0.00000 1.87877 A17 1.91740 0.00000 0.00000 -0.00000 -0.00000 1.91740 A18 1.92798 -0.00000 0.00000 0.00000 0.00000 1.92798 A19 1.88826 0.00000 0.00000 -0.00000 -0.00000 1.88826 A20 1.92181 -0.00000 0.00000 0.00000 0.00000 1.92181 A21 1.83125 -0.00000 0.00000 0.00000 0.00000 1.83125 A22 1.95281 -0.00000 0.00000 -0.00000 -0.00000 1.95281 A23 1.95658 0.00000 0.00000 0.00000 0.00000 1.95658 A24 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A25 1.94803 0.00000 0.00000 0.00000 0.00000 1.94803 A26 1.85764 -0.00000 0.00000 -0.00000 -0.00000 1.85764 A27 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A28 2.12566 0.00000 0.00000 0.00000 0.00000 2.12566 A29 2.06198 -0.00000 0.00000 0.00000 0.00000 2.06198 A30 2.06487 0.00000 0.00000 -0.00000 -0.00000 2.06487 A31 2.13967 -0.00000 0.00000 0.00000 0.00000 2.13967 A32 2.07712 -0.00000 0.00000 -0.00000 -0.00000 2.07712 A33 2.06157 -0.00000 0.00000 -0.00000 -0.00000 2.06157 A34 2.08879 -0.00000 0.00000 -0.00000 -0.00000 2.08879 A35 2.13195 0.00000 0.00000 0.00000 0.00000 2.13195 A36 2.08780 0.00000 0.00000 0.00000 0.00000 2.08780 A37 2.05453 -0.00000 0.00000 -0.00000 -0.00000 2.05453 A38 2.14004 -0.00000 0.00000 -0.00000 -0.00000 2.14004 A39 2.05210 -0.00000 0.00000 -0.00000 -0.00000 2.05210 A40 2.03362 -0.00000 0.00000 -0.00000 -0.00000 2.03362 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.16342 0.00000 0.00000 0.00000 0.00000 2.16342 A43 2.22609 0.00000 0.00000 0.00000 0.00000 2.22609 A44 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 A45 2.01429 -0.00000 0.00000 0.00000 0.00000 2.01429 A46 1.96825 0.00000 0.00000 -0.00000 -0.00000 1.96825 A47 2.19335 0.00000 0.00000 0.00000 0.00000 2.19335 A48 2.12024 -0.00000 0.00000 0.00000 0.00000 2.12024 A49 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A50 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10017 A51 2.22961 0.00000 0.00000 0.00000 0.00000 2.22961 A52 1.99306 -0.00000 0.00000 -0.00000 -0.00000 1.99306 A53 2.10157 -0.00000 0.00000 -0.00000 -0.00000 2.10157 A54 2.18851 0.00000 0.00000 0.00000 0.00000 2.18851 A55 2.12087 0.00000 0.00000 0.00000 0.00000 2.12087 A56 2.07865 -0.00000 0.00000 -0.00000 -0.00000 2.07865 A57 2.08366 -0.00000 0.00000 -0.00000 -0.00000 2.08366 A58 2.10324 0.00000 0.00000 0.00000 0.00000 2.10324 A59 2.10828 0.00000 0.00000 0.00000 0.00000 2.10828 A60 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07165 A61 2.08848 0.00000 0.00000 0.00000 0.00000 2.08848 A62 2.09983 -0.00000 0.00000 -0.00000 -0.00000 2.09983 A63 2.09488 0.00000 0.00000 0.00000 0.00000 2.09488 A64 2.09907 -0.00000 0.00000 -0.00000 -0.00000 2.09907 A65 2.09150 0.00000 0.00000 0.00000 0.00000 2.09150 A66 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A67 2.08761 0.00000 0.00000 0.00000 0.00000 2.08761 A68 2.09416 0.00000 0.00000 -0.00000 -0.00000 2.09416 A69 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A70 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A71 2.07958 0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A73 3.14200 0.00000 0.00000 -0.00000 -0.00000 3.14200 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00594 0.00000 0.00000 0.00000 0.00000 -0.00594 D2 3.08046 0.00000 0.00000 0.00000 0.00000 3.08046 D3 0.00231 -0.00000 0.00000 0.00000 0.00000 0.00231 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13792 D5 -2.84931 -0.00000 0.00000 0.00000 0.00000 -2.84931 D6 -0.76889 0.00000 0.00000 0.00000 0.00000 -0.76889 D7 1.31659 -0.00000 0.00000 -0.00000 -0.00000 1.31659 D8 0.00314 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0.00000 -0.00000 -0.00000 0.00804 D27 -3.08098 -0.00000 0.00000 -0.00000 -0.00000 -3.08098 D28 -0.00635 0.00000 0.00000 0.00000 0.00000 -0.00634 D29 -3.13879 0.00000 0.00000 0.00000 0.00000 -3.13879 D30 1.21141 0.00000 0.00000 0.00000 0.00000 1.21141 D31 -0.89141 0.00000 0.00000 0.00000 0.00000 -0.89141 D32 -2.94889 0.00000 0.00000 0.00000 0.00000 -2.94889 D33 -2.99383 -0.00000 0.00000 0.00000 0.00000 -2.99383 D34 1.18653 0.00000 0.00000 0.00000 0.00000 1.18653 D35 -0.87095 0.00000 0.00000 0.00000 0.00000 -0.87095 D36 -0.88908 -0.00000 0.00000 0.00000 0.00000 -0.88908 D37 -2.99190 0.00000 0.00000 0.00000 0.00000 -2.99190 D38 1.23380 0.00000 0.00000 0.00000 0.00000 1.23380 D39 -0.06905 -0.00000 0.00000 0.00000 0.00000 -0.06905 D40 -3.12420 -0.00000 0.00000 0.00000 0.00000 -3.12420 D41 1.95869 -0.00000 0.00000 0.00000 0.00000 1.95869 D42 -1.09646 -0.00000 0.00000 0.00000 0.00000 -1.09646 D43 -2.21183 0.00000 0.00000 0.00000 0.00000 -2.21183 D44 1.01621 -0.00000 0.00000 0.00000 0.00000 1.01622 D45 0.10711 -0.00000 0.00000 -0.00000 -0.00000 0.10710 D46 -3.02570 -0.00000 0.00000 -0.00000 -0.00000 -3.02571 D47 -1.94156 -0.00000 0.00000 -0.00001 -0.00001 -1.94156 D48 1.20882 -0.00000 0.00000 -0.00000 -0.00000 1.20882 D49 2.24751 -0.00000 0.00000 -0.00001 -0.00001 2.24751 D50 -0.88530 -0.00000 0.00000 -0.00000 -0.00000 -0.88530 D51 -3.08673 -0.00000 0.00000 -0.00000 -0.00000 -3.08673 D52 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D53 -0.02846 -0.00000 0.00000 0.00000 0.00000 -0.02846 D54 3.05321 0.00000 0.00000 -0.00000 -0.00000 3.05321 D55 0.03888 0.00000 0.00000 0.00000 0.00000 0.03888 D56 3.13427 0.00000 0.00000 0.00000 0.00000 3.13427 D57 -3.01772 -0.00000 0.00000 0.00000 0.00000 -3.01772 D58 0.07767 0.00000 0.00000 0.00000 0.00000 0.07767 D59 3.13592 0.00000 0.00000 0.00000 0.00000 3.13592 D60 -0.05089 -0.00000 0.00000 -0.00000 -0.00000 -0.05089 D61 0.05206 -0.00000 0.00000 0.00000 0.00000 0.05206 D62 -3.13475 -0.00000 0.00000 -0.00000 -0.00000 -3.13475 D63 -3.10158 0.00000 0.00000 -0.00000 -0.00000 -3.10158 D64 0.08206 0.00000 0.00000 0.00000 0.00000 0.08206 D65 0.08592 0.00000 0.00000 0.00000 0.00000 0.08592 D66 -3.01363 0.00000 0.00000 0.00000 0.00000 -3.01363 D67 -0.03782 -0.00000 0.00000 -0.00000 -0.00000 -0.03782 D68 3.05958 -0.00000 0.00000 -0.00000 -0.00000 3.05958 D69 3.05048 0.00000 0.00000 -0.00000 -0.00000 3.05048 D70 -0.04363 -0.00000 0.00000 -0.00000 -0.00000 -0.04363 D71 0.08517 -0.00000 0.00000 0.00000 0.00000 0.08518 D72 -3.11610 0.00000 0.00000 0.00000 0.00000 -3.11610 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01683 -0.00000 0.00000 0.00000 0.00000 0.01683 D75 0.00174 0.00000 0.00000 -0.00000 -0.00000 0.00174 D76 3.13365 -0.00000 0.00000 0.00000 0.00000 3.13365 D77 -3.13332 0.00000 0.00000 -0.00001 -0.00001 -3.13333 D78 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D79 -3.08870 -0.00000 0.00000 -0.00005 -0.00005 -3.08875 D80 0.05394 -0.00000 0.00000 -0.00005 -0.00005 0.05390 D81 0.06313 -0.00000 0.00000 -0.00005 -0.00005 0.06308 D82 -3.07741 -0.00000 0.00000 -0.00005 -0.00005 -3.07746 D83 -3.13849 0.00000 0.00000 0.00000 0.00000 -3.13849 D84 0.00762 -0.00000 0.00000 -0.00000 -0.00000 0.00762 D85 0.00205 0.00000 0.00000 -0.00000 -0.00000 0.00205 D86 -3.13503 -0.00000 0.00000 -0.00000 -0.00000 -3.13503 D87 3.13865 0.00000 0.00000 -0.00000 -0.00000 3.13865 D88 -0.00152 -0.00000 0.00000 -0.00000 -0.00000 -0.00152 D89 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D90 3.14110 -0.00000 0.00000 0.00000 0.00000 3.14110 D91 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13655 0.00000 0.00000 0.00000 0.00000 3.13655 D94 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00379 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14090 0.00000 0.00000 -0.00000 -0.00000 3.14090 D97 3.13939 0.00000 0.00000 0.00000 0.00000 3.13939 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00193 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D106 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-4.984532D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232997 5.345029 7.761934 2 9 0 -0.190512 7.364947 1.404126 3 9 0 2.984918 10.101591 4.850506 4 8 0 2.750461 5.900375 5.089310 5 1 0 1.807522 5.708601 5.015879 6 7 0 4.881588 6.221712 1.538577 7 7 0 4.823720 8.230833 2.567273 8 7 0 4.701907 7.230230 3.467401 9 7 0 1.897492 7.717778 8.766772 10 7 0 -0.126129 9.166922 15.928867 11 6 0 4.932421 7.573724 1.431008 12 6 0 4.726902 6.044484 2.835252 13 6 0 4.432870 7.515269 4.852066 14 6 0 2.936215 7.293472 5.171724 15 6 0 2.054724 8.057728 4.143426 16 6 0 1.276309 7.346428 3.231461 17 6 0 0.556276 8.057438 2.289052 18 6 0 0.540319 9.448880 2.264300 19 6 0 1.343753 10.158559 3.141667 20 6 0 2.091767 9.443498 4.033643 21 6 0 2.580971 7.822246 6.499324 22 6 0 2.227456 7.106035 7.620356 23 6 0 1.797236 5.503446 9.373220 24 6 0 1.660103 6.849269 9.749259 25 6 0 1.279790 7.324116 11.084756 26 6 0 1.086434 6.437879 12.147340 27 6 0 0.724761 6.907747 13.396084 28 6 0 0.552445 8.280027 13.595319 29 6 0 0.745439 9.175295 12.538754 30 6 0 1.106542 8.695446 11.294972 31 6 0 0.178039 8.769365 14.883565 32 1 0 5.059800 8.087038 0.492427 33 1 0 4.632995 5.108154 3.356885 34 1 0 1.257850 6.267783 3.199762 35 1 0 -0.142558 9.934016 1.572896 36 1 0 2.587622 8.896363 6.618275 37 1 0 1.651096 4.629205 9.985859 38 1 0 1.220027 5.374654 12.011954 39 1 0 0.576699 6.220010 14.215262 40 1 0 0.611379 10.235038 12.697900 41 1 0 1.257382 9.376962 10.471298 42 1 0 4.710498 8.546198 5.035050 43 1 0 5.017473 6.852212 5.486241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097547 0.000000 3 F 5.627315 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802504 4.447514 4.551040 0.965040 0.000000 6 N 6.820101 5.201083 5.442398 4.153633 4.669561 7 N 6.482608 5.219692 3.477654 4.011247 4.631930 8 N 5.300237 5.311404 3.620186 2.864829 3.618094 9 N 2.598499 7.661122 4.711920 4.189777 4.256064 10 N 9.320469 14.636234 11.544795 11.680800 11.610008 11 C 7.234265 5.127255 4.677162 4.576485 5.108324 12 C 5.566057 5.288923 4.853439 3.001310 3.659335 13 C 4.244610 5.769449 2.964056 2.344071 3.191134 14 C 3.316644 4.896562 2.826851 1.407840 1.951935 15 C 4.525938 3.608988 2.354272 2.456200 2.518072 16 C 5.044406 2.343300 3.623751 2.777732 2.479680 17 C 6.334113 1.349196 4.078959 4.160386 3.810281 18 C 7.066168 2.369977 3.618087 5.045522 4.813178 19 C 6.731098 3.630053 2.369978 4.889199 4.850761 20 C 5.542341 4.055062 1.377705 3.755267 3.872343 21 C 2.802119 5.818185 2.842039 2.389656 2.695613 22 C 1.766696 6.674962 4.149599 2.851902 2.985376 23 C 1.676672 8.421567 6.558084 4.406595 4.362180 24 C 2.557422 8.563407 6.027480 4.878976 4.871113 25 C 3.983282 9.791733 7.034749 6.335241 6.302353 26 C 4.662695 10.858485 8.382769 7.271430 7.204828 27 C 6.038254 12.035523 9.398715 8.609341 8.534527 28 C 6.742911 12.248042 9.257795 9.101989 9.044016 29 C 6.300935 11.319599 8.061169 8.380898 8.351027 30 C 4.997655 10.063867 6.858329 7.001795 6.988535 31 C 8.164959 13.557415 10.503126 10.525013 10.459193 32 H 8.267718 5.377582 5.230336 5.589801 6.057714 33 H 5.022007 5.672089 5.466395 2.678217 3.331080 34 H 4.755607 2.554570 4.517278 2.435830 1.978157 35 H 8.062645 2.575053 4.533422 6.083172 5.788875 36 H 3.747757 6.103328 2.176103 3.367521 3.652130 37 H 2.407666 9.193581 7.622200 5.176936 5.088247 38 H 4.369171 10.884709 8.760428 7.109262 7.028637 39 H 6.719699 12.885057 10.419445 9.386714 9.295435 40 H 7.134816 11.680316 8.199578 9.014190 8.996268 41 H 4.954691 9.399904 5.924759 6.578885 6.597054 42 H 4.880716 6.212798 2.330436 3.293185 4.059507 43 H 3.899190 6.636991 3.885086 2.490560 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961774 6.874577 6.015462 0.000000 10 N 15.518761 14.279686 13.503660 7.582260 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781474 14.308888 13 C 3.585227 2.425917 1.439071 4.668412 12.091648 14 C 4.258275 3.350296 2.454870 3.766078 11.340365 15 C 4.259971 3.190856 2.854705 4.638493 12.036738 16 C 4.138706 3.715837 3.435680 5.582422 12.903687 17 C 4.758301 4.280018 4.388512 6.623826 13.701867 18 C 5.457830 4.463514 4.867102 6.864457 13.683715 19 C 5.530365 4.019481 4.467484 6.156772 12.909546 20 C 4.938457 3.329318 3.468719 5.041663 12.103385 21 C 5.697680 4.545095 3.747187 2.370522 9.902163 22 C 6.694362 5.791321 4.835843 1.340661 8.877948 23 C 8.450490 7.932160 6.804234 2.298064 7.752218 24 C 8.842347 7.968570 6.989953 1.332645 6.837375 25 C 10.262445 9.269794 8.351275 2.430962 5.370098 26 C 11.269241 10.438375 9.436144 3.704619 4.818498 27 C 12.583733 11.653976 10.700488 4.843757 3.498982 28 C 12.974713 11.826411 10.995219 5.043822 2.586985 29 C 12.117562 10.814565 10.085950 4.204693 3.500366 30 C 10.749771 9.497684 8.737527 2.823692 4.818168 31 C 14.377156 13.174347 12.375909 6.440304 1.158976 32 H 2.146073 2.093179 3.116517 8.865739 16.320039 33 H 2.146638 3.226606 2.126069 6.599999 14.041994 34 H 3.986620 4.119349 3.586010 5.788197 13.128233 35 H 6.246953 5.343551 5.862461 7.799061 14.376459 36 H 6.182182 4.674792 4.144178 2.545855 9.701792 37 H 9.183067 8.835874 7.652652 3.329590 7.685620 38 H 11.127271 10.504587 9.411485 4.059605 5.615660 39 H 13.387696 12.560105 11.556574 5.802917 3.480617 40 H 12.604442 11.153038 10.533917 4.841948 3.481945 41 H 10.143174 8.746770 8.094923 2.463340 5.634118 42 H 4.202122 2.490421 2.046795 4.746054 11.935389 43 H 4.000006 3.233961 2.078026 4.609269 11.868570 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249275 3.197754 1.546399 0.000000 15 C 3.984044 3.592354 2.540081 1.555157 0.000000 16 C 4.081722 3.709264 3.552288 2.553961 1.394116 17 C 4.485628 4.663094 4.678778 3.815436 2.384124 18 C 4.847797 5.426175 5.058393 4.340417 2.785649 19 C 4.741968 5.335279 4.410792 3.855618 2.433616 20 C 4.282414 4.464680 3.141439 2.575060 1.390604 21 C 5.592755 4.603355 2.497443 1.472522 2.425416 22 C 6.770790 5.501940 3.562970 2.556026 3.608962 23 C 8.786022 7.184754 5.606678 4.706807 5.825926 24 C 8.968066 7.606341 5.666947 4.772798 5.748171 25 C 10.324672 9.031852 6.987479 6.140734 7.022875 26 C 11.442095 10.006136 8.098175 7.267252 8.223390 27 C 12.700826 11.326673 9.333777 8.525222 9.418224 28 C 12.948108 11.755968 9.596198 8.809801 9.573116 29 C 11.978225 10.945866 8.685506 7.912894 8.569990 30 C 10.639239 9.576088 7.346313 6.542736 7.242262 31 C 14.317996 13.163547 10.968469 10.203217 10.926068 32 H 1.077335 3.125969 4.441443 5.199537 4.728756 33 H 3.142880 1.075933 2.840743 3.308824 3.995762 34 H 4.282108 3.495290 3.790394 2.785244 2.174722 35 H 5.598796 6.358746 6.126812 5.422442 3.867315 36 H 5.844245 5.198172 2.903765 2.187073 2.666865 37 H 9.624072 7.911686 6.513329 5.650287 6.786141 38 H 11.426907 9.846761 8.134407 7.308618 8.355199 39 H 13.573577 12.114438 10.208682 9.407720 10.344257 40 H 12.357057 11.479115 9.141009 8.408388 8.944437 41 H 9.923931 9.025085 6.717543 5.936740 6.512918 42 H 3.739529 3.331358 1.083224 2.176254 2.843718 43 H 4.119797 2.786502 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550701 4.677723 4.974498 4.273514 2.991214 22 C 4.497207 5.667523 6.084628 5.491584 4.283300 23 C 6.433441 7.632057 8.226971 7.791533 6.642428 24 C 6.547989 7.637591 8.002282 7.396739 6.291632 25 C 7.853327 8.855825 9.102850 8.433908 7.407380 26 C 8.964062 10.004493 10.345959 9.747401 8.710714 27 C 10.189024 11.167647 11.419632 10.775156 9.795614 28 C 10.430970 11.308458 11.391152 10.650534 9.754426 29 C 9.500120 10.312215 10.280143 9.467314 8.615188 30 C 8.177340 9.045244 9.079720 8.286939 7.365946 31 C 11.789931 12.620288 12.642739 11.881116 11.038009 32 H 4.729230 4.848759 5.041811 5.011853 4.815538 33 H 4.036452 5.143751 6.065116 6.030922 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948715 4.855135 4.842915 3.902198 2.688039 37 H 7.290107 8.496602 9.169818 8.804043 7.668147 38 H 8.999340 10.108052 10.586694 10.078841 8.998270 39 H 11.063550 12.066940 12.379516 11.778159 10.786643 40 H 9.919660 10.634335 10.463417 9.584561 8.825386 41 H 7.519219 8.317562 8.238578 7.371692 6.491843 42 H 4.060300 5.003694 5.087464 4.185640 2.943759 43 H 4.395974 5.619329 6.096597 5.470390 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404084 0.000000 25 C 4.792430 3.598290 2.551851 1.467539 0.000000 26 C 6.004182 4.716137 3.012333 2.499826 1.397100 27 C 7.200495 5.971301 4.393825 3.765318 2.413226 28 C 7.394432 6.315386 5.204328 4.250430 2.783114 29 C 6.455590 5.537947 4.960783 3.745437 2.413816 30 C 5.092609 4.157581 3.789334 2.470634 1.398124 31 C 8.773062 7.727935 6.606960 5.678414 4.211122 32 H 6.503654 7.732523 9.807536 9.938760 11.272442 33 H 4.631633 5.287281 6.662888 7.261681 8.710595 34 H 3.879963 4.602657 6.243936 6.587552 7.955466 35 H 6.012227 7.084223 9.178116 8.922901 9.965446 36 H 1.080704 2.083065 4.441432 3.854082 4.912416 37 H 4.818310 3.473108 1.077488 2.232654 2.933938 38 H 6.183200 4.826875 2.704195 2.736411 2.159554 39 H 8.131418 6.855860 5.044655 4.638417 3.393148 40 H 6.937089 6.179305 5.903196 4.610612 3.394477 41 H 4.466050 3.771739 4.062185 2.659465 2.142663 42 H 2.683857 3.863079 6.046913 5.865854 7.061316 43 H 2.811377 3.521799 5.224721 5.426349 6.748061 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785012 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423541 13.663369 13.857823 12.841808 11.519262 33 H 9.571749 10.922378 11.468967 10.768540 9.397753 34 H 8.950836 10.230284 10.611989 9.794538 8.452743 35 H 11.205010 12.235126 12.155548 11.027885 9.879933 36 H 6.234442 7.305035 7.293898 6.206732 4.909731 37 H 2.874396 4.204699 5.250119 5.291922 4.306349 38 H 1.080104 2.124024 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139423 1.079656 42 H 8.256121 9.406249 9.520423 8.510173 7.224777 43 H 7.745643 8.999782 9.366551 8.566501 7.241150 31 32 33 34 35 31 C 0.000000 32 H 15.211904 0.000000 33 H 12.888578 4.154640 0.000000 34 H 11.997298 5.009409 3.572258 0.000000 35 H 13.365369 5.625235 7.019790 4.248423 0.000000 36 H 8.610298 6.655275 5.400995 4.512644 5.829790 37 H 6.580148 10.663073 7.284532 6.992188 10.106243 38 H 4.566831 12.441880 9.307502 8.857417 11.472504 39 H 2.665477 14.556792 11.644488 11.036643 13.196233 40 H 2.667042 13.167229 11.389157 10.313664 11.154584 41 H 4.582822 10.756400 8.957251 7.908364 9.025059 42 H 10.843719 4.579112 3.826537 4.525510 6.120842 43 H 10.742686 5.144391 2.779158 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585174 2.201495 0.000000 39 H 8.301860 4.644658 2.446030 0.000000 40 H 6.531418 6.313600 4.946141 4.292323 0.000000 41 H 4.104424 4.788722 4.288762 4.944385 2.472119 42 H 2.671296 7.015218 8.421358 10.333234 8.852922 43 H 3.371087 6.043246 7.693420 9.814069 9.103033 41 42 43 41 H 0.000000 42 H 6.493610 0.000000 43 H 6.735238 1.779717 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): 0.3356619 0.0584123 0.0556087 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 2821.9893068958 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 = 2821.9541167709 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= 0.000049 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 562. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3435 1156. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 562. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 3313 2645. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.49D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001221 -0.000000240 -0.000000582 2 9 -0.000001734 0.000002890 0.000000620 3 9 0.000001008 -0.000000042 0.000000372 4 8 -0.000001603 0.000000045 -0.000000588 5 1 -0.000001764 0.000000714 -0.000000355 6 7 -0.000002417 -0.000000417 -0.000001147 7 7 -0.000000844 -0.000000652 -0.000000616 8 7 -0.000001229 -0.000000828 -0.000000858 9 7 0.000000631 -0.000000283 0.000000082 10 7 0.000003644 -0.000000758 0.000001056 11 6 -0.000001603 -0.000000399 -0.000000826 12 6 -0.000002199 -0.000000634 -0.000001065 13 6 -0.000000661 -0.000000965 -0.000000635 14 6 -0.000000712 -0.000000063 -0.000000252 15 6 -0.000000487 0.000000773 0.000000142 16 6 -0.000001243 0.000001499 0.000000158 17 6 -0.000001041 0.000002216 0.000000585 18 6 -0.000000131 0.000002194 0.000000952 19 6 0.000000581 0.000001388 0.000000901 20 6 0.000000382 0.000000829 0.000000462 21 6 0.000000044 -0.000000207 -0.000000124 22 6 -0.000000083 -0.000000206 -0.000000125 23 6 -0.000000632 -0.000000370 -0.000000416 24 6 0.000000302 -0.000000398 0.000000011 25 6 0.000001053 -0.000000453 0.000000191 26 6 0.000000779 -0.000000608 0.000000008 27 6 0.000001451 -0.000000661 0.000000259 28 6 0.000002398 -0.000000635 0.000000609 29 6 0.000002639 -0.000000475 0.000000815 30 6 0.000001991 -0.000000428 0.000000573 31 6 0.000003050 -0.000000691 0.000000889 32 1 -0.000001534 -0.000000280 -0.000000724 33 1 -0.000002643 -0.000000715 -0.000001327 34 1 -0.000001935 0.000001508 -0.000000057 35 1 -0.000000037 0.000002819 0.000001245 36 1 0.000000761 -0.000000186 0.000000207 37 1 -0.000001023 -0.000000438 -0.000000574 38 1 0.000000060 -0.000000664 -0.000000285 39 1 0.000001236 -0.000000790 0.000000125 40 1 0.000003384 -0.000000438 0.000001107 41 1 0.000002179 -0.000000295 0.000000701 42 1 0.000000079 -0.000001171 -0.000000503 43 1 -0.000000881 -0.000001486 -0.000001010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003644 RMS 0.000001160 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 0.000000017 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 21 22 23 24 109 DE= 0.00D+00 DEPred=-4.98D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00088 0.00349 0.00513 0.00615 0.00966 Eigenvalues --- 0.01172 0.01346 0.01521 0.01620 0.01839 Eigenvalues --- 0.01872 0.01881 0.01970 0.02086 0.02119 Eigenvalues --- 0.02119 0.02139 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02285 Eigenvalues --- 0.02326 0.02382 0.02478 0.02504 0.02514 Eigenvalues --- 0.02719 0.02924 0.03915 0.04725 0.05430 Eigenvalues --- 0.05554 0.06405 0.06518 0.07179 0.07338 Eigenvalues --- 0.07945 0.08362 0.09125 0.11871 0.12705 Eigenvalues --- 0.14208 0.15800 0.15867 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16019 0.16087 0.16097 Eigenvalues --- 0.16144 0.16747 0.20127 0.21398 0.22083 Eigenvalues --- 0.22719 0.23003 0.23192 0.23727 0.23818 Eigenvalues --- 0.24005 0.24379 0.24800 0.24919 0.25031 Eigenvalues --- 0.25188 0.25730 0.25876 0.26019 0.27134 Eigenvalues --- 0.28494 0.29840 0.33121 0.34249 0.34752 Eigenvalues --- 0.34958 0.35374 0.35522 0.35797 0.35870 Eigenvalues --- 0.35888 0.35941 0.35969 0.36110 0.36334 Eigenvalues --- 0.36455 0.36520 0.36850 0.38071 0.41003 Eigenvalues --- 0.41118 0.41373 0.42038 0.42482 0.42971 Eigenvalues --- 0.44042 0.45232 0.45565 0.46212 0.46358 Eigenvalues --- 0.46661 0.47174 0.47481 0.47820 0.49844 Eigenvalues --- 0.50298 0.52085 0.52410 0.52640 0.53446 Eigenvalues --- 0.54025 0.54785 0.55223 0.57056 0.57701 Eigenvalues --- 0.60922 0.67275 1.28847 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-4.88014331D-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= 8.81215110D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003317 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 3.33857 -0.00000 0.00000 0.00000 0.00000 3.33857 R2 3.16845 -0.00000 0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 0.00000 0.00000 0.00000 0.00000 2.54961 R4 2.60348 -0.00000 0.00000 0.00000 0.00000 2.60348 R5 1.82366 -0.00000 0.00000 0.00000 0.00000 1.82366 R6 2.66043 0.00000 0.00000 0.00000 0.00000 2.66043 R7 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R8 2.49036 0.00000 0.00000 0.00000 0.00000 2.49036 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48893 0.00000 0.00000 0.00000 0.00000 2.48893 R11 2.53972 -0.00000 0.00000 -0.00000 -0.00000 2.53972 R12 2.71945 0.00000 0.00000 0.00000 0.00000 2.71945 R13 2.53348 0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.51833 0.00000 0.00000 -0.00000 -0.00000 2.51833 R15 2.19015 -0.00000 0.00000 -0.00000 -0.00000 2.19015 R16 2.03587 0.00000 0.00000 0.00000 0.00000 2.03587 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92227 -0.00000 0.00000 0.00000 0.00000 2.92227 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05588 0.00000 0.00000 0.00000 0.00000 2.05588 R21 2.93882 0.00000 0.00000 -0.00000 -0.00000 2.93882 R22 2.78266 -0.00000 0.00000 -0.00000 -0.00000 2.78266 R23 2.63450 0.00000 0.00000 -0.00000 -0.00000 2.63450 R24 2.62786 -0.00000 0.00000 -0.00000 -0.00000 2.62786 R25 2.61310 -0.00000 0.00000 0.00000 0.00000 2.61310 R26 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R27 2.63003 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R28 2.61775 -0.00000 0.00000 -0.00000 -0.00000 2.61775 R29 2.05252 0.00000 0.00000 0.00000 0.00000 2.05252 R30 2.58171 -0.00000 0.00000 -0.00000 -0.00000 2.58171 R31 2.60113 0.00000 0.00000 -0.00000 -0.00000 2.60113 R32 2.04223 0.00000 0.00000 0.00000 0.00000 2.04223 R33 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R34 2.03616 0.00000 0.00000 0.00000 0.00000 2.03616 R35 2.77325 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1.85764 A27 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A28 2.12566 -0.00000 0.00000 -0.00000 -0.00000 2.12566 A29 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 A30 2.06487 -0.00000 0.00000 0.00000 0.00000 2.06487 A31 2.13967 -0.00000 0.00000 -0.00000 -0.00000 2.13967 A32 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A33 2.06157 0.00000 0.00000 0.00000 0.00000 2.06157 A34 2.08879 0.00000 0.00000 0.00000 0.00000 2.08879 A35 2.13195 -0.00000 0.00000 -0.00000 -0.00000 2.13195 A36 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A37 2.05453 0.00000 0.00000 0.00000 0.00000 2.05453 A38 2.14004 0.00000 0.00000 0.00000 0.00000 2.14004 A39 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 A40 2.03362 -0.00000 0.00000 0.00000 0.00000 2.03362 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.16342 -0.00000 0.00000 -0.00000 -0.00000 2.16342 A43 2.22609 -0.00000 0.00000 -0.00000 -0.00000 2.22609 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01429 0.00000 0.00000 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2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A65 2.09150 -0.00000 0.00000 -0.00000 -0.00000 2.09150 A66 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A67 2.08761 -0.00000 0.00000 -0.00000 -0.00000 2.08761 A68 2.09416 -0.00000 0.00000 0.00000 0.00000 2.09416 A69 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A70 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A71 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A72 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A73 3.14200 0.00000 0.00000 0.00000 0.00000 3.14200 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00594 -0.00000 0.00000 -0.00000 -0.00000 -0.00594 D2 3.08046 -0.00000 0.00000 -0.00000 -0.00000 3.08046 D3 0.00231 0.00000 0.00000 -0.00000 -0.00000 0.00231 D4 3.13792 0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.84931 -0.00000 0.00000 -0.00000 -0.00000 -2.84931 D6 -0.76889 -0.00000 0.00000 -0.00000 -0.00000 -0.76889 D7 1.31659 0.00000 0.00000 0.00000 0.00000 1.31659 D8 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D9 3.13666 0.00000 0.00000 -0.00000 -0.00000 3.13666 D10 -0.01124 -0.00000 0.00000 -0.00000 -0.00000 -0.01124 D11 3.13337 -0.00000 0.00000 -0.00000 -0.00000 3.13337 D12 -0.01275 -0.00000 0.00000 -0.00000 -0.00000 -0.01275 D13 -3.04142 -0.00000 0.00000 -0.00000 -0.00000 -3.04142 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00595 D15 -3.12773 0.00000 0.00000 0.00000 0.00000 -3.12773 D16 0.01588 0.00000 0.00000 0.00000 0.00000 0.01589 D17 -3.12856 0.00000 0.00000 0.00000 0.00000 -3.12856 D18 3.03232 0.00000 0.00000 0.00000 0.00000 3.03233 D19 -0.11212 0.00000 0.00000 0.00000 0.00000 -0.11212 D20 1.76021 0.00000 0.00000 0.00000 0.00000 1.76021 D21 -0.34729 0.00000 0.00000 0.00000 0.00000 -0.34728 D22 -2.43999 0.00000 0.00000 0.00000 0.00000 -2.43999 D23 -1.24429 0.00000 0.00000 0.00000 0.00000 -1.24429 D24 2.93140 0.00000 0.00000 0.00000 0.00000 2.93140 D25 0.83869 0.00000 0.00000 0.00000 0.00000 0.83870 D26 0.00804 0.00000 0.00000 0.00000 0.00000 0.00804 D27 -3.08098 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0.10710 0.00000 0.00000 0.00000 0.00000 0.10711 D46 -3.02571 -0.00000 0.00000 0.00000 0.00000 -3.02570 D47 -1.94156 0.00000 0.00000 0.00001 0.00001 -1.94156 D48 1.20882 0.00000 0.00000 0.00000 0.00000 1.20882 D49 2.24751 0.00000 0.00000 0.00001 0.00001 2.24751 D50 -0.88530 0.00000 0.00000 0.00000 0.00000 -0.88530 D51 -3.08673 0.00000 0.00000 0.00000 0.00000 -3.08673 D52 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D53 -0.02846 -0.00000 0.00000 -0.00000 -0.00000 -0.02846 D54 3.05321 0.00000 0.00000 0.00000 0.00000 3.05321 D55 0.03888 -0.00000 0.00000 -0.00000 -0.00000 0.03888 D56 3.13427 0.00000 0.00000 -0.00000 -0.00000 3.13427 D57 -3.01772 -0.00000 0.00000 -0.00000 -0.00000 -3.01772 D58 0.07767 0.00000 0.00000 -0.00000 -0.00000 0.07767 D59 3.13592 -0.00000 0.00000 -0.00000 -0.00000 3.13592 D60 -0.05089 -0.00000 0.00000 0.00000 0.00000 -0.05089 D61 0.05206 -0.00000 0.00000 -0.00000 -0.00000 0.05206 D62 -3.13475 -0.00000 0.00000 0.00000 0.00000 -3.13475 D63 -3.10158 0.00000 0.00000 0.00000 0.00000 -3.10158 D64 0.08206 0.00000 0.00000 -0.00000 -0.00000 0.08206 D65 0.08592 0.00000 0.00000 -0.00000 -0.00000 0.08592 D66 -3.01363 0.00000 0.00000 -0.00000 -0.00000 -3.01363 D67 -0.03782 -0.00000 0.00000 0.00000 0.00000 -0.03782 D68 3.05958 0.00000 0.00000 0.00000 0.00000 3.05958 D69 3.05048 0.00000 0.00000 0.00000 0.00000 3.05048 D70 -0.04363 -0.00000 0.00000 0.00000 0.00000 -0.04363 D71 0.08518 0.00000 0.00000 -0.00000 -0.00000 0.08517 D72 -3.11610 -0.00000 0.00000 -0.00000 -0.00000 -3.11610 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01683 0.00000 0.00000 -0.00000 -0.00000 0.01683 D75 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00174 D76 3.13365 0.00000 0.00000 -0.00000 -0.00000 3.13365 D77 -3.13333 -0.00000 0.00000 0.00001 0.00001 -3.13332 D78 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D79 -3.08875 0.00000 0.00000 0.00005 0.00005 -3.08870 D80 0.05390 0.00000 0.00000 0.00005 0.00005 0.05395 D81 0.06308 0.00000 0.00000 0.00005 0.00005 0.06313 D82 -3.07746 0.00000 0.00000 0.00005 0.00005 -3.07741 D83 -3.13849 -0.00000 0.00000 -0.00000 -0.00000 -3.13849 D84 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D85 0.00205 -0.00000 0.00000 0.00000 0.00000 0.00205 D86 -3.13503 0.00000 0.00000 0.00000 0.00000 -3.13503 D87 3.13865 -0.00000 0.00000 0.00000 0.00000 3.13865 D88 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D89 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D90 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D91 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D94 -0.00379 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D97 3.13939 -0.00000 0.00000 -0.00000 -0.00000 3.13939 D98 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D106 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-5.463491D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232975 5.345030 7.761929 2 9 0 -0.190500 7.364971 1.404108 3 9 0 2.984926 10.101591 4.850510 4 8 0 2.750443 5.900376 5.089307 5 1 0 1.807503 5.708608 5.015873 6 7 0 4.881588 6.221699 1.538584 7 7 0 4.823730 8.230820 2.567281 8 7 0 4.701905 7.230218 3.467407 9 7 0 1.897484 7.717779 8.766771 10 7 0 -0.126111 9.166916 15.928875 11 6 0 4.932432 7.573711 1.431016 12 6 0 4.726894 6.044472 2.835259 13 6 0 4.432863 7.515260 4.852071 14 6 0 2.936205 7.293472 5.171723 15 6 0 2.054724 8.057735 4.143421 16 6 0 1.276309 7.346441 3.231451 17 6 0 0.556286 8.057456 2.289039 18 6 0 0.540339 9.448898 2.264288 19 6 0 1.343772 10.158571 3.141661 20 6 0 2.091777 9.443504 4.033640 21 6 0 2.580961 7.822247 6.499323 22 6 0 2.227443 7.106036 7.620354 23 6 0 1.797219 5.503447 9.373218 24 6 0 1.660095 6.849270 9.749258 25 6 0 1.279788 7.324117 11.084756 26 6 0 1.086490 6.437883 12.147355 27 6 0 0.724823 6.907749 13.396101 28 6 0 0.552452 8.280024 13.595323 29 6 0 0.745387 9.175289 12.538745 30 6 0 1.106486 8.695441 11.294961 31 6 0 0.178053 8.769360 14.883572 32 1 0 5.059821 8.087023 0.492435 33 1 0 4.632975 5.108143 3.356891 34 1 0 1.257844 6.267795 3.199751 35 1 0 -0.142531 9.934039 1.572881 36 1 0 2.587617 8.896363 6.618275 37 1 0 1.651072 4.629206 9.985855 38 1 0 1.220130 5.374662 12.011978 39 1 0 0.576808 6.220015 14.215289 40 1 0 0.611285 10.235028 12.697882 41 1 0 1.257281 9.376954 10.471276 42 1 0 4.710497 8.546187 5.035056 43 1 0 5.017459 6.852200 5.486249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097555 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214524 0.000000 5 H 2.802506 4.447516 4.551040 0.965040 0.000000 6 N 6.820097 5.201081 5.442402 4.153632 4.669561 7 N 6.482605 5.219691 3.477660 4.011248 4.631931 8 N 5.300233 5.311402 3.620189 2.864829 3.618094 9 N 2.598499 7.661133 4.711920 4.189777 4.256066 10 N 9.320467 14.636257 11.544798 11.680800 11.610012 11 C 7.234263 5.127254 4.677168 4.576486 5.108326 12 C 5.566051 5.288920 4.853442 3.001309 3.659334 13 C 4.244606 5.769448 2.964057 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407841 1.951935 15 C 4.525941 3.608988 2.354272 2.456200 2.518072 16 C 5.044411 2.343300 3.623751 2.777732 2.479682 17 C 6.334119 1.349196 4.078959 4.160386 3.810282 18 C 7.066174 2.369977 3.618088 5.045523 4.813179 19 C 6.731102 3.630053 2.369978 4.889199 4.850761 20 C 5.542343 4.055062 1.377705 3.755267 3.872343 21 C 2.802119 5.818188 2.842038 2.389656 2.695613 22 C 1.766697 6.674969 4.149598 2.851902 2.985377 23 C 1.676672 8.421580 6.558084 4.406595 4.362184 24 C 2.557422 8.563421 6.027479 4.878976 4.871116 25 C 3.983281 9.791750 7.034749 6.335241 6.302356 26 C 4.662694 10.858524 8.382766 7.271430 7.204841 27 C 6.038253 12.035562 9.398713 8.609341 8.534538 28 C 6.742910 12.248062 9.257796 9.101989 9.044020 29 C 6.300935 11.319597 8.061175 8.380897 8.351022 30 C 4.997654 10.063861 6.858334 7.001795 6.988530 31 C 8.164958 13.557437 10.503129 10.525013 10.459197 32 H 8.267716 5.377581 5.230343 5.589802 6.057716 33 H 5.022000 5.672085 5.466396 2.678214 3.331077 34 H 4.755612 2.554570 4.517278 2.435830 1.978159 35 H 8.062652 2.575053 4.533422 6.083172 5.788877 36 H 3.747757 6.103330 2.176102 3.367520 3.652130 37 H 2.407667 9.193595 7.622200 5.176937 5.088251 38 H 4.369170 10.884765 8.760421 7.109262 7.028656 39 H 6.719698 12.885110 10.419441 9.386715 9.295451 40 H 7.134815 11.680300 8.199586 9.014189 8.996258 41 H 4.954690 9.399877 5.924767 6.578884 6.597039 42 H 4.880713 6.212795 2.330436 3.293185 4.059507 43 H 3.899184 6.636991 3.885086 2.490561 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961772 6.874577 6.015459 0.000000 10 N 15.518758 14.279686 13.503656 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781471 14.308882 13 C 3.585227 2.425917 1.439071 4.668408 12.091642 14 C 4.258276 3.350298 2.454870 3.766078 11.340366 15 C 4.259972 3.190858 2.854705 4.638497 12.036746 16 C 4.138705 3.715837 3.435678 5.582429 12.903701 17 C 4.758301 4.280018 4.388511 6.623836 13.701887 18 C 5.457831 4.463515 4.867101 6.864467 13.683735 19 C 5.530367 4.019483 4.467484 6.156779 12.909562 20 C 4.938459 3.329322 3.468720 5.041667 12.103394 21 C 5.697680 4.545096 3.747187 2.370522 9.902164 22 C 6.694361 5.791321 4.835840 1.340661 8.877948 23 C 8.450485 7.932157 6.804229 2.298064 7.752217 24 C 8.842343 7.968568 6.989948 1.332645 6.837374 25 C 10.262441 9.269792 8.351270 2.430962 5.370098 26 C 11.269229 10.438362 9.436128 3.704618 4.818498 27 C 12.583722 11.653965 10.700473 4.843756 3.498982 28 C 12.974709 11.826410 10.995214 5.043823 2.586985 29 C 12.117566 10.814574 10.085956 4.204694 3.500366 30 C 10.749776 9.497694 8.737535 2.823694 4.818168 31 C 14.377153 13.174346 12.375905 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865740 16.320041 33 H 2.146638 3.226606 2.126069 6.599993 14.041985 34 H 3.986618 4.119348 3.586008 5.788204 13.128246 35 H 6.246953 5.343551 5.862460 7.799072 14.376485 36 H 6.182183 4.674795 4.144179 2.545855 9.701794 37 H 9.183063 8.835872 7.652647 3.329589 7.685615 38 H 11.127251 10.504565 9.411457 4.059602 5.615661 39 H 13.387680 12.560087 11.556552 5.802916 3.480617 40 H 12.604452 11.153054 10.533931 4.841950 3.481944 41 H 10.143186 8.746790 8.094942 2.463343 5.634118 42 H 4.202122 2.490420 2.046795 4.746051 11.935384 43 H 4.000006 3.233960 2.078026 4.609262 11.868559 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249277 3.197754 1.546400 0.000000 15 C 3.984046 3.592354 2.540080 1.555157 0.000000 16 C 4.081722 3.709262 3.552287 2.553961 1.394116 17 C 4.485629 4.663092 4.678777 3.815436 2.384124 18 C 4.847799 5.426175 5.058392 4.340417 2.785649 19 C 4.741971 5.335279 4.410791 3.855618 2.433616 20 C 4.282418 4.464681 3.141439 2.575060 1.390604 21 C 5.592756 4.603354 2.497442 1.472522 2.425418 22 C 6.770790 5.501937 3.562967 2.556026 3.608965 23 C 8.786019 7.184748 5.606672 4.706807 5.825931 24 C 8.968064 7.606335 5.666941 4.772798 5.748176 25 C 10.324671 9.031846 6.987473 6.140734 7.022881 26 C 11.442085 10.006120 8.098155 7.267249 8.223403 27 C 12.700817 11.326658 9.333759 8.525220 9.418237 28 C 12.948107 11.755962 9.596192 8.809801 9.573123 29 C 11.978233 10.945869 8.685513 7.912897 8.569992 30 C 10.639247 9.576093 7.346322 6.542739 7.242262 31 C 14.317995 13.163541 10.968463 10.203218 10.926077 32 H 1.077335 3.125969 4.441443 5.199539 4.728759 33 H 3.142880 1.075933 2.840743 3.308822 3.995760 34 H 4.282106 3.495287 3.790392 2.785244 2.174722 35 H 5.598797 6.358744 6.126811 5.422442 3.867315 36 H 5.844247 5.198172 2.903765 2.187073 2.666866 37 H 9.624069 7.911680 6.513325 5.650287 6.786146 38 H 11.426888 9.846735 8.134376 7.308613 8.355214 39 H 13.573563 12.114418 10.208657 9.407718 10.344273 40 H 12.357070 11.479125 9.141025 8.408392 8.944435 41 H 9.923948 9.025099 6.717566 5.936745 6.512910 42 H 3.739528 3.331359 1.083224 2.176254 2.843717 43 H 4.119797 2.786503 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550703 4.677726 4.974500 4.273516 2.991215 22 C 4.497212 5.667529 6.084634 5.491588 4.283303 23 C 6.433449 7.632068 8.226981 7.791540 6.642432 24 C 6.547998 7.637602 8.002293 7.396747 6.291636 25 C 7.853338 8.855839 9.102865 8.433919 7.407386 26 C 8.964086 10.004525 10.345990 9.747422 8.710725 27 C 10.189047 11.167678 11.419664 10.775178 9.795626 28 C 10.430982 11.308475 11.391171 10.650548 9.754435 29 C 9.500120 10.312215 10.280145 9.467318 8.615191 30 C 8.177337 9.045241 9.079718 8.286939 7.365948 31 C 11.789944 12.620306 12.642759 11.881131 11.038018 32 H 4.729232 4.848761 5.041814 5.011859 4.815543 33 H 4.036449 5.143748 6.065114 6.030920 5.070605 34 H 1.079269 2.127079 3.392539 3.892157 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948716 4.855136 4.842917 3.902200 2.688040 37 H 7.290115 8.496613 9.169829 8.804050 7.668152 38 H 8.999373 10.108096 10.586735 10.078868 8.998284 39 H 11.063581 12.066982 12.379557 11.778187 10.786658 40 H 9.919652 10.634324 10.463408 9.584557 8.825387 41 H 7.519203 8.317540 8.238558 7.371680 6.491839 42 H 4.060298 5.003691 5.087461 4.185638 2.943757 43 H 4.395974 5.619328 6.096596 5.470389 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792431 3.598290 2.551850 1.467538 0.000000 26 C 6.004180 4.716136 3.012332 2.499826 1.397100 27 C 7.200493 5.971300 4.393824 3.765317 2.413226 28 C 7.394433 6.315386 5.204326 4.250429 2.783114 29 C 6.455593 5.537948 4.960781 3.745437 2.413816 30 C 5.092612 4.157582 3.789333 2.470633 1.398124 31 C 8.773063 7.727935 6.606959 5.678413 4.211122 32 H 6.503656 7.732524 9.807534 9.938759 11.272442 33 H 4.631630 5.287275 6.662879 7.261673 8.710586 34 H 3.879965 4.602662 6.243944 6.587561 7.955476 35 H 6.012230 7.084230 9.178128 8.922914 9.965463 36 H 1.080704 2.083065 4.441432 3.854081 4.912416 37 H 4.818310 3.473109 1.077488 2.232654 2.933936 38 H 6.183195 4.826872 2.704195 2.736410 2.159553 39 H 8.131416 6.855859 5.044654 4.638416 3.393148 40 H 6.937094 6.179307 5.903193 4.610612 3.394477 41 H 4.466056 3.771742 4.062183 2.659465 2.142663 42 H 2.683857 3.863076 6.046908 5.865849 7.061310 43 H 2.811375 3.521794 5.224711 5.426339 6.748050 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423533 13.663362 13.857824 12.841816 11.519271 33 H 9.571730 10.922361 11.468958 10.768541 9.397755 34 H 8.950860 10.230308 10.612001 9.794536 8.452739 35 H 11.205048 12.235165 12.155570 11.027887 9.879930 36 H 6.234439 7.305033 7.293900 6.206737 4.909737 37 H 2.874394 4.204696 5.250114 5.291917 4.306344 38 H 1.080104 2.124025 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256099 9.406229 9.520418 8.510184 7.224790 43 H 7.745612 8.999754 9.366539 8.566508 7.241160 31 32 33 34 35 31 C 0.000000 32 H 15.211905 0.000000 33 H 12.888570 4.154640 0.000000 34 H 11.997310 5.009409 3.572254 0.000000 35 H 13.365394 5.625238 7.019788 4.248423 0.000000 36 H 8.610300 6.655279 5.400993 4.512645 5.829792 37 H 6.580144 10.663071 7.284524 6.992196 10.106255 38 H 4.566832 12.441864 9.307474 8.857451 11.472554 39 H 2.665477 14.556780 11.644465 11.036674 13.196284 40 H 2.667042 13.167244 11.389163 10.313654 11.154572 41 H 4.582822 10.756417 8.957262 7.908346 9.025035 42 H 10.843714 4.579111 3.826538 4.525508 6.120839 43 H 10.742674 5.144391 2.779159 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585167 2.201497 0.000000 39 H 8.301856 4.644656 2.446031 0.000000 40 H 6.531426 6.313595 4.946141 4.292323 0.000000 41 H 4.104434 4.788717 4.288762 4.944385 2.472119 42 H 2.671297 7.015214 8.421322 10.333206 8.852944 43 H 3.371086 6.043237 7.693371 9.814030 9.103051 41 42 43 41 H 0.000000 42 H 6.493640 0.000000 43 H 6.735267 1.779717 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): 0.3356623 0.0584122 0.0556086 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 2821.9890692099 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 = 2821.9538790869 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2137. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2490 824. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2137. Iteration 1 A^-1*A deviation from orthogonality is 3.26D-15 for 3313 2645. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.57D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001210 -0.000000259 -0.000000565 2 9 -0.000001743 0.000002884 0.000000623 3 9 0.000001048 -0.000000010 0.000000401 4 8 -0.000001629 0.000000076 -0.000000596 5 1 -0.000001766 0.000000691 -0.000000362 6 7 -0.000002452 -0.000000417 -0.000001142 7 7 -0.000000832 -0.000000641 -0.000000604 8 7 -0.000001250 -0.000000775 -0.000000835 9 7 0.000000616 -0.000000293 0.000000100 10 7 0.000003631 -0.000000761 0.000001048 11 6 -0.000001600 -0.000000446 -0.000000799 12 6 -0.000002155 -0.000000639 -0.000001125 13 6 -0.000000655 -0.000000956 -0.000000681 14 6 -0.000000686 -0.000000041 -0.000000313 15 6 -0.000000485 0.000000705 0.000000177 16 6 -0.000001204 0.000001492 0.000000212 17 6 -0.000001039 0.000002178 0.000000578 18 6 -0.000000155 0.000002194 0.000000921 19 6 0.000000554 0.000001544 0.000000854 20 6 0.000000361 0.000000720 0.000000492 21 6 0.000000030 -0.000000148 -0.000000066 22 6 -0.000000123 -0.000000233 -0.000000113 23 6 -0.000000607 -0.000000379 -0.000000436 24 6 0.000000363 -0.000000375 -0.000000040 25 6 0.000001026 -0.000000457 0.000000180 26 6 0.000000767 -0.000000609 0.000000032 27 6 0.000001424 -0.000000687 0.000000247 28 6 0.000002384 -0.000000622 0.000000643 29 6 0.000002673 -0.000000478 0.000000804 30 6 0.000001993 -0.000000405 0.000000578 31 6 0.000003080 -0.000000696 0.000000876 32 1 -0.000001541 -0.000000280 -0.000000713 33 1 -0.000002633 -0.000000715 -0.000001333 34 1 -0.000001931 0.000001506 -0.000000066 35 1 -0.000000032 0.000002817 0.000001256 36 1 0.000000756 -0.000000207 0.000000203 37 1 -0.000001023 -0.000000431 -0.000000601 38 1 0.000000031 -0.000000650 -0.000000269 39 1 0.000001227 -0.000000789 0.000000116 40 1 0.000003395 -0.000000430 0.000001109 41 1 0.000002198 -0.000000299 0.000000714 42 1 0.000000079 -0.000001184 -0.000000500 43 1 -0.000000887 -0.000001493 -0.000001008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003631 RMS 0.000001160 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 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 21 22 23 24 110 DE= 8.19D-12 DEPred=-5.46D-12 R=-1.50D+00 Trust test=-1.50D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00086 0.00333 0.00509 0.00617 0.00973 Eigenvalues --- 0.01172 0.01345 0.01526 0.01619 0.01840 Eigenvalues --- 0.01872 0.01886 0.01964 0.02088 0.02118 Eigenvalues --- 0.02120 0.02143 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02286 Eigenvalues --- 0.02327 0.02380 0.02478 0.02505 0.02517 Eigenvalues --- 0.02720 0.02925 0.03922 0.04738 0.05430 Eigenvalues --- 0.05555 0.06398 0.06520 0.07170 0.07378 Eigenvalues --- 0.07958 0.08364 0.09131 0.11883 0.12717 Eigenvalues --- 0.14293 0.15801 0.15874 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16019 0.16087 0.16099 Eigenvalues --- 0.16143 0.16753 0.20139 0.21446 0.22089 Eigenvalues --- 0.22721 0.23006 0.23199 0.23726 0.23820 Eigenvalues --- 0.24019 0.24397 0.24803 0.24923 0.25033 Eigenvalues --- 0.25194 0.25731 0.25878 0.26020 0.27132 Eigenvalues --- 0.28498 0.29855 0.33130 0.34229 0.34752 Eigenvalues --- 0.34958 0.35375 0.35523 0.35798 0.35870 Eigenvalues --- 0.35889 0.35943 0.35973 0.36113 0.36335 Eigenvalues --- 0.36457 0.36519 0.36842 0.38073 0.40991 Eigenvalues --- 0.41135 0.41384 0.42069 0.42524 0.42972 Eigenvalues --- 0.44048 0.45209 0.45587 0.46214 0.46361 Eigenvalues --- 0.46649 0.47174 0.47477 0.47828 0.49803 Eigenvalues --- 0.50298 0.52077 0.52457 0.52644 0.53447 Eigenvalues --- 0.54075 0.54783 0.55223 0.57048 0.57709 Eigenvalues --- 0.60920 0.67267 1.28855 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-5.93076051D-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= 8.62904937D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004306 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 3.33857 -0.00000 0.00000 -0.00000 -0.00000 3.33857 R2 3.16845 -0.00000 0.00000 0.00000 0.00000 3.16845 R3 2.54961 0.00000 0.00000 -0.00000 -0.00000 2.54961 R4 2.60348 0.00000 0.00000 -0.00000 -0.00000 2.60348 R5 1.82366 0.00000 0.00000 -0.00000 -0.00000 1.82366 R6 2.66043 0.00000 0.00000 -0.00000 -0.00000 2.66043 R7 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R8 2.49036 0.00000 0.00000 -0.00000 -0.00000 2.49036 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48893 0.00000 0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 0.00000 0.00000 0.00000 0.00000 2.53972 R12 2.71945 0.00000 0.00000 -0.00000 -0.00000 2.71945 R13 2.53348 -0.00000 0.00000 -0.00000 -0.00000 2.53348 R14 2.51833 -0.00000 0.00000 0.00000 0.00000 2.51833 R15 2.19015 -0.00000 0.00000 0.00000 0.00000 2.19015 R16 2.03587 -0.00000 0.00000 -0.00000 -0.00000 2.03587 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92227 -0.00000 0.00000 -0.00000 -0.00000 2.92227 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05588 0.00000 0.00000 -0.00000 -0.00000 2.05588 R21 2.93882 -0.00000 0.00000 0.00000 0.00000 2.93882 R22 2.78266 0.00000 0.00000 0.00000 0.00000 2.78266 R23 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R24 2.62786 0.00000 0.00000 0.00000 0.00000 2.62786 R25 2.61310 0.00000 0.00000 -0.00000 -0.00000 2.61310 R26 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R27 2.63003 0.00000 0.00000 0.00000 0.00000 2.63003 R28 2.61775 0.00000 0.00000 -0.00000 -0.00000 2.61775 R29 2.05252 -0.00000 0.00000 -0.00000 -0.00000 2.05252 R30 2.58171 0.00000 0.00000 0.00000 0.00000 2.58171 R31 2.60113 0.00000 0.00000 0.00000 0.00000 2.60113 R32 2.04223 -0.00000 0.00000 -0.00000 -0.00000 2.04223 R33 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R34 2.03616 -0.00000 0.00000 -0.00000 -0.00000 2.03616 R35 2.77325 0.00000 0.00000 0.00000 0.00000 2.77325 R36 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R37 2.64207 0.00000 0.00000 0.00000 0.00000 2.64207 R38 2.61230 0.00000 0.00000 -0.00000 -0.00000 2.61230 R39 2.04110 -0.00000 0.00000 -0.00000 -0.00000 2.04110 R40 2.64058 -0.00000 0.00000 -0.00000 -0.00000 2.64058 R41 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R42 2.64229 0.00000 0.00000 -0.00000 -0.00000 2.64229 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R45 2.04086 0.00000 0.00000 0.00000 0.00000 2.04086 R46 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 A1 1.55281 -0.00000 0.00000 0.00000 0.00000 1.55281 A2 1.90712 0.00000 0.00000 0.00000 0.00000 1.90712 A3 1.78887 -0.00000 0.00000 -0.00000 -0.00000 1.78887 A4 1.78510 -0.00000 0.00000 -0.00000 -0.00000 1.78510 A5 1.91589 -0.00000 0.00000 -0.00000 -0.00000 1.91589 A6 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A7 2.25339 0.00000 0.00000 -0.00000 -0.00000 2.25339 A8 1.95723 0.00000 0.00000 0.00000 0.00000 1.95723 A9 2.01034 0.00000 0.00000 0.00000 0.00000 2.01034 A10 2.15090 -0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 -0.00000 0.00000 -0.00000 -0.00000 2.12192 A12 1.92446 0.00000 0.00000 0.00000 0.00000 1.92446 A13 2.21970 -0.00000 0.00000 -0.00000 -0.00000 2.21970 A14 2.13902 -0.00000 0.00000 0.00000 0.00000 2.13902 A15 1.92989 0.00000 0.00000 -0.00000 -0.00000 1.92989 A16 1.87877 -0.00000 0.00000 0.00000 0.00000 1.87877 A17 1.91740 0.00000 0.00000 -0.00000 -0.00000 1.91740 A18 1.92798 -0.00000 0.00000 0.00000 0.00000 1.92798 A19 1.88826 0.00000 0.00000 -0.00000 -0.00000 1.88826 A20 1.92181 -0.00000 0.00000 0.00000 0.00000 1.92181 A21 1.83125 0.00000 0.00000 0.00000 0.00000 1.83126 A22 1.95281 -0.00000 0.00000 -0.00000 -0.00000 1.95281 A23 1.95658 0.00000 0.00000 0.00000 0.00000 1.95658 A24 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A25 1.94803 0.00000 0.00000 0.00000 0.00000 1.94803 A26 1.85764 -0.00000 0.00000 -0.00000 -0.00000 1.85764 A27 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A28 2.12566 0.00000 0.00000 0.00000 0.00000 2.12566 A29 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 A30 2.06487 0.00000 0.00000 -0.00000 -0.00000 2.06487 A31 2.13967 -0.00000 0.00000 0.00000 0.00000 2.13967 A32 2.07712 -0.00000 0.00000 -0.00000 -0.00000 2.07712 A33 2.06157 -0.00000 0.00000 -0.00000 -0.00000 2.06157 A34 2.08879 0.00000 0.00000 -0.00000 -0.00000 2.08879 A35 2.13195 0.00000 0.00000 0.00000 0.00000 2.13195 A36 2.08780 0.00000 0.00000 0.00000 0.00000 2.08780 A37 2.05453 -0.00000 0.00000 -0.00000 -0.00000 2.05453 A38 2.14004 -0.00000 0.00000 -0.00000 -0.00000 2.14004 A39 2.05210 -0.00000 0.00000 -0.00000 -0.00000 2.05210 A40 2.03362 -0.00000 0.00000 -0.00000 -0.00000 2.03362 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.16342 0.00000 0.00000 0.00000 0.00000 2.16342 A43 2.22609 0.00000 0.00000 0.00000 0.00000 2.22609 A44 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 A45 2.01429 -0.00000 0.00000 0.00000 0.00000 2.01429 A46 1.96825 0.00000 0.00000 -0.00000 -0.00000 1.96825 A47 2.19335 0.00000 0.00000 0.00000 0.00000 2.19335 A48 2.12024 -0.00000 0.00000 0.00000 0.00000 2.12024 A49 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A50 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10017 A51 2.22961 0.00000 0.00000 0.00000 0.00000 2.22961 A52 1.99306 -0.00000 0.00000 -0.00000 -0.00000 1.99306 A53 2.10157 -0.00000 0.00000 -0.00000 -0.00000 2.10157 A54 2.18851 0.00000 0.00000 0.00000 0.00000 2.18851 A55 2.12087 0.00000 0.00000 0.00000 0.00000 2.12087 A56 2.07865 -0.00000 0.00000 -0.00000 -0.00000 2.07865 A57 2.08366 -0.00000 0.00000 -0.00000 -0.00000 2.08366 A58 2.10324 0.00000 0.00000 0.00000 0.00000 2.10324 A59 2.10828 0.00000 0.00000 0.00000 0.00000 2.10828 A60 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07165 A61 2.08848 0.00000 0.00000 0.00000 0.00000 2.08848 A62 2.09983 -0.00000 0.00000 -0.00000 -0.00000 2.09983 A63 2.09488 0.00000 0.00000 0.00000 0.00000 2.09488 A64 2.09907 -0.00000 0.00000 -0.00000 -0.00000 2.09907 A65 2.09150 0.00000 0.00000 0.00000 0.00000 2.09150 A66 2.09262 -0.00000 0.00000 0.00000 0.00000 2.09262 A67 2.08761 0.00000 0.00000 0.00000 0.00000 2.08761 A68 2.09416 0.00000 0.00000 -0.00000 -0.00000 2.09416 A69 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A70 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A71 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A73 3.14200 0.00000 0.00000 -0.00000 -0.00000 3.14200 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D1 -0.00594 0.00000 0.00000 0.00000 0.00000 -0.00594 D2 3.08046 0.00000 0.00000 0.00000 0.00000 3.08046 D3 0.00231 -0.00000 0.00000 0.00000 0.00000 0.00231 D4 3.13792 -0.00000 0.00000 0.00001 0.00001 3.13793 D5 -2.84931 -0.00000 0.00000 0.00000 0.00000 -2.84931 D6 -0.76889 0.00000 0.00000 0.00000 0.00000 -0.76888 D7 1.31659 -0.00000 0.00000 0.00000 0.00000 1.31659 D8 0.00314 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0.00000 1.01622 D45 0.10711 -0.00000 0.00000 -0.00001 -0.00001 0.10710 D46 -3.02570 -0.00000 0.00000 -0.00000 -0.00000 -3.02571 D47 -1.94156 -0.00000 0.00000 -0.00001 -0.00001 -1.94156 D48 1.20882 -0.00000 0.00000 -0.00000 -0.00000 1.20882 D49 2.24751 -0.00000 0.00000 -0.00001 -0.00001 2.24751 D50 -0.88530 -0.00000 0.00000 -0.00000 -0.00000 -0.88530 D51 -3.08673 -0.00000 0.00000 -0.00000 -0.00000 -3.08673 D52 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D53 -0.02846 -0.00000 0.00000 0.00000 0.00000 -0.02846 D54 3.05321 0.00000 0.00000 -0.00000 -0.00000 3.05321 D55 0.03888 0.00000 0.00000 0.00000 0.00000 0.03888 D56 3.13427 0.00000 0.00000 0.00000 0.00000 3.13427 D57 -3.01772 0.00000 0.00000 0.00000 0.00000 -3.01772 D58 0.07767 0.00000 0.00000 0.00000 0.00000 0.07767 D59 3.13592 0.00000 0.00000 0.00000 0.00000 3.13592 D60 -0.05089 -0.00000 0.00000 -0.00000 -0.00000 -0.05089 D61 0.05206 -0.00000 0.00000 0.00000 0.00000 0.05206 D62 -3.13475 -0.00000 0.00000 -0.00000 -0.00000 -3.13475 D63 -3.10158 0.00000 0.00000 -0.00000 -0.00000 -3.10158 D64 0.08206 0.00000 0.00000 0.00000 0.00000 0.08206 D65 0.08592 0.00000 0.00000 0.00000 0.00000 0.08592 D66 -3.01363 0.00000 0.00000 0.00000 0.00000 -3.01363 D67 -0.03782 -0.00000 0.00000 -0.00000 -0.00000 -0.03782 D68 3.05958 -0.00000 0.00000 -0.00000 -0.00000 3.05958 D69 3.05048 0.00000 0.00000 -0.00000 -0.00000 3.05048 D70 -0.04363 -0.00000 0.00000 -0.00000 -0.00000 -0.04363 D71 0.08517 -0.00000 0.00000 0.00000 0.00000 0.08518 D72 -3.11610 0.00000 0.00000 0.00001 0.00001 -3.11609 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01683 -0.00000 0.00000 0.00000 0.00000 0.01683 D75 0.00174 0.00000 0.00000 -0.00000 -0.00000 0.00174 D76 3.13365 -0.00000 0.00000 0.00000 0.00000 3.13365 D77 -3.13332 0.00000 0.00000 -0.00001 -0.00001 -3.13333 D78 -0.00141 -0.00000 0.00000 -0.00001 -0.00001 -0.00142 D79 -3.08870 -0.00000 0.00000 -0.00007 -0.00007 -3.08877 D80 0.05395 -0.00000 0.00000 -0.00006 -0.00006 0.05388 D81 0.06313 -0.00000 0.00000 -0.00007 -0.00007 0.06306 D82 -3.07741 -0.00000 0.00000 -0.00007 -0.00007 -3.07748 D83 -3.13849 0.00000 0.00000 0.00000 0.00000 -3.13849 D84 0.00762 -0.00000 0.00000 -0.00000 -0.00000 0.00762 D85 0.00205 0.00000 0.00000 -0.00000 -0.00000 0.00205 D86 -3.13503 -0.00000 0.00000 -0.00001 -0.00001 -3.13504 D87 3.13865 0.00000 0.00000 -0.00000 -0.00000 3.13865 D88 -0.00152 -0.00000 0.00000 -0.00000 -0.00000 -0.00152 D89 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D90 3.14110 -0.00000 0.00000 0.00000 0.00000 3.14110 D91 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13655 0.00000 0.00000 0.00001 0.00001 3.13655 D94 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00379 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14090 0.00000 0.00000 -0.00000 -0.00000 3.14090 D97 3.13939 0.00000 0.00000 0.00000 0.00000 3.13939 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00193 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D106 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000266 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-8.630302D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233003 5.345029 7.761935 2 9 0 -0.190515 7.364940 1.404131 3 9 0 2.984915 10.101591 4.850505 4 8 0 2.750467 5.900375 5.089311 5 1 0 1.807528 5.708599 5.015881 6 7 0 4.881588 6.221716 1.538575 7 7 0 4.823716 8.230837 2.567271 8 7 0 4.701908 7.230234 3.467399 9 7 0 1.897495 7.717777 8.766772 10 7 0 -0.126135 9.166923 15.928864 11 6 0 4.932416 7.573728 1.431005 12 6 0 4.726905 6.044488 2.835251 13 6 0 4.432872 7.515273 4.852065 14 6 0 2.936218 7.293472 5.171725 15 6 0 2.054724 8.057727 4.143427 16 6 0 1.276308 7.346424 3.231464 17 6 0 0.556273 8.057432 2.289056 18 6 0 0.540314 9.448875 2.264303 19 6 0 1.343748 10.158555 3.141668 20 6 0 2.091765 9.443496 4.033643 21 6 0 2.580975 7.822246 6.499324 22 6 0 2.227460 7.106035 7.620357 23 6 0 1.797241 5.503445 9.373221 24 6 0 1.660106 6.849269 9.749259 25 6 0 1.279791 7.324116 11.084755 26 6 0 1.086417 6.437878 12.147336 27 6 0 0.724743 6.907747 13.396079 28 6 0 0.552443 8.280028 13.595317 29 6 0 0.745454 9.175297 12.538757 30 6 0 1.106559 8.695448 11.294976 31 6 0 0.178035 8.769366 14.883563 32 1 0 5.059792 8.087042 0.492424 33 1 0 4.633001 5.108158 3.356883 34 1 0 1.257852 6.267779 3.199765 35 1 0 -0.142566 9.934008 1.572900 36 1 0 2.587624 8.896363 6.618275 37 1 0 1.651103 4.629204 9.985859 38 1 0 1.219997 5.374652 12.011947 39 1 0 0.576667 6.220009 14.215254 40 1 0 0.611407 10.235041 12.697905 41 1 0 1.257412 9.376964 10.471304 42 1 0 4.710499 8.546201 5.035048 43 1 0 5.017477 6.852217 5.486238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097545 0.000000 3 F 5.627315 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802503 4.447513 4.551040 0.965040 0.000000 6 N 6.820102 5.201082 5.442397 4.153633 4.669560 7 N 6.482608 5.219692 3.477653 4.011247 4.631929 8 N 5.300238 5.311405 3.620185 2.864829 3.618094 9 N 2.598499 7.661119 4.711921 4.189777 4.256063 10 N 9.320469 14.636227 11.544794 11.680800 11.610007 11 C 7.234265 5.127254 4.677160 4.576485 5.108323 12 C 5.566058 5.288924 4.853439 3.001311 3.659335 13 C 4.244611 5.769449 2.964055 2.344071 3.191134 14 C 3.316644 4.896562 2.826851 1.407840 1.951935 15 C 4.525937 3.608988 2.354272 2.456200 2.518071 16 C 5.044404 2.343300 3.623751 2.777732 2.479679 17 C 6.334111 1.349196 4.078959 4.160386 3.810280 18 C 7.066166 2.369977 3.618087 5.045522 4.813177 19 C 6.731097 3.630053 2.369978 4.889199 4.850760 20 C 5.542340 4.055062 1.377704 3.755266 3.872342 21 C 2.802119 5.818185 2.842039 2.389656 2.695613 22 C 1.766696 6.674960 4.149599 2.851902 2.985375 23 C 1.676672 8.421563 6.558085 4.406595 4.362179 24 C 2.557422 8.563403 6.027480 4.878976 4.871112 25 C 3.983282 9.791728 7.034749 6.335241 6.302352 26 C 4.662695 10.858473 8.382770 7.271430 7.204825 27 C 6.038255 12.035511 9.398716 8.609341 8.534524 28 C 6.742912 12.248036 9.257794 9.101989 9.044016 29 C 6.300936 11.319599 8.061168 8.380898 8.351028 30 C 4.997655 10.063869 6.858328 7.001795 6.988537 31 C 8.164960 13.557408 10.503126 10.525013 10.459192 32 H 8.267718 5.377580 5.230334 5.589800 6.057712 33 H 5.022009 5.672090 5.466395 2.678218 3.331081 34 H 4.755605 2.554570 4.517278 2.435830 1.978156 35 H 8.062642 2.575053 4.533422 6.083172 5.788874 36 H 3.747757 6.103328 2.176103 3.367521 3.652131 37 H 2.407666 9.193577 7.622200 5.176936 5.088246 38 H 4.369172 10.884693 8.760430 7.109262 7.028631 39 H 6.719700 12.885041 10.419446 9.386714 9.295430 40 H 7.134816 11.680321 8.199576 9.014190 8.996271 41 H 4.954691 9.399913 5.924756 6.578886 6.597058 42 H 4.880717 6.212799 2.330436 3.293185 4.059507 43 H 3.899192 6.636991 3.885087 2.490560 3.439893 6 7 8 9 10 6 N 0.000000 7 N 2.257905 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961774 6.874577 6.015462 0.000000 10 N 15.518762 14.279687 13.503662 7.582260 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781475 14.308889 13 C 3.585227 2.425917 1.439071 4.668413 12.091649 14 C 4.258275 3.350296 2.454870 3.766078 11.340365 15 C 4.259971 3.190854 2.854705 4.638492 12.036735 16 C 4.138705 3.715836 3.435680 5.582420 12.903683 17 C 4.758301 4.280017 4.388512 6.623824 13.701862 18 C 5.457829 4.463513 4.867102 6.864455 13.683709 19 C 5.530364 4.019479 4.467484 6.156770 12.909542 20 C 4.938456 3.329317 3.468719 5.041662 12.103382 21 C 5.697680 4.545094 3.747187 2.370522 9.902162 22 C 6.694363 5.791321 4.835843 1.340661 8.877948 23 C 8.450491 7.932161 6.804236 2.298064 7.752219 24 C 8.842348 7.968571 6.989955 1.332645 6.837375 25 C 10.262446 9.269794 8.351277 2.430962 5.370098 26 C 11.269244 10.438379 9.436149 3.704619 4.818498 27 C 12.583736 11.653979 10.700492 4.843757 3.498982 28 C 12.974714 11.826411 10.995220 5.043822 2.586985 29 C 12.117560 10.814563 10.085948 4.204692 3.500366 30 C 10.749770 9.497681 8.737525 2.823691 4.818168 31 C 14.377157 13.174347 12.375911 6.440304 1.158976 32 H 2.146073 2.093179 3.116517 8.865738 16.320039 33 H 2.146637 3.226606 2.126069 6.600000 14.041996 34 H 3.986620 4.119349 3.586011 5.788195 13.128230 35 H 6.246952 5.343550 5.862461 7.799058 14.376453 36 H 6.182181 4.674791 4.144177 2.545856 9.701791 37 H 9.183068 8.835875 7.652653 3.329590 7.685621 38 H 11.127277 10.504594 9.411493 4.059606 5.615660 39 H 13.387701 12.560110 11.556580 5.802917 3.480617 40 H 12.604439 11.153033 10.533913 4.841947 3.481945 41 H 10.143170 8.746764 8.094918 2.463339 5.634118 42 H 4.202122 2.490421 2.046795 4.746055 11.935391 43 H 4.000006 3.233961 2.078026 4.609272 11.868574 11 12 13 14 15 11 C 0.000000 12 C 2.086316 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249274 3.197754 1.546399 0.000000 15 C 3.984043 3.592354 2.540081 1.555157 0.000000 16 C 4.081721 3.709264 3.552288 2.553961 1.394116 17 C 4.485627 4.663094 4.678779 3.815436 2.384124 18 C 4.847796 5.426176 5.058393 4.340417 2.785649 19 C 4.741966 5.335279 4.410792 3.855618 2.433616 20 C 4.282412 4.464680 3.141439 2.575060 1.390604 21 C 5.592754 4.603355 2.497443 1.472522 2.425416 22 C 6.770790 5.501941 3.562971 2.556026 3.608961 23 C 8.786022 7.184756 5.606680 4.706808 5.825925 24 C 8.968066 7.606342 5.666949 4.772798 5.748169 25 C 10.324673 9.031853 6.987481 6.140735 7.022873 26 C 11.442098 10.006140 8.098180 7.267252 8.223387 27 C 12.700828 11.326677 9.333783 8.525222 9.418220 28 C 12.948109 11.755969 9.596200 8.809801 9.573113 29 C 11.978223 10.945865 8.685504 7.912893 8.569990 30 C 10.639236 9.576087 7.346310 6.542736 7.242262 31 C 14.317996 13.163549 10.968471 10.203217 10.926066 32 H 1.077335 3.125969 4.441443 5.199536 4.728754 33 H 3.142880 1.075933 2.840743 3.308825 3.995763 34 H 4.282107 3.495291 3.790394 2.785244 2.174722 35 H 5.598795 6.358746 6.126813 5.422442 3.867315 36 H 5.844244 5.198172 2.903765 2.187073 2.666865 37 H 9.624072 7.911687 6.513331 5.650287 6.786140 38 H 11.426912 9.846768 8.134417 7.308620 8.355194 39 H 13.573581 12.114444 10.208689 9.407721 10.344252 40 H 12.357052 11.479112 9.141004 8.408387 8.944438 41 H 9.923927 9.025081 6.717536 5.936739 6.512920 42 H 3.739529 3.331358 1.083224 2.176254 2.843718 43 H 4.119797 2.786502 1.087926 2.150642 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550700 4.677723 4.974497 4.273514 2.991214 22 C 4.497206 5.667521 6.084626 5.491582 4.283299 23 C 6.433438 7.632054 8.226968 7.791531 6.642427 24 C 6.547986 7.637587 8.002278 7.396737 6.291630 25 C 7.853324 8.855821 9.102846 8.433906 7.407378 26 C 8.964055 10.004484 10.345950 9.747395 8.710710 27 C 10.189017 11.167637 11.419623 10.775150 9.795610 28 C 10.430966 11.308453 11.391147 10.650531 9.754424 29 C 9.500121 10.312216 10.280143 9.467314 8.615187 30 C 8.177341 9.045246 9.079721 8.286939 7.365946 31 C 11.789927 12.620282 12.642734 11.881112 11.038006 32 H 4.729229 4.848758 5.041808 5.011851 4.815536 33 H 4.036453 5.143753 6.065117 6.030922 5.070606 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948715 4.855135 4.842915 3.902198 2.688039 37 H 7.290104 8.496598 9.169815 8.804041 7.668146 38 H 8.999330 10.108039 10.586681 10.078833 8.998267 39 H 11.063541 12.066927 12.379504 11.778151 10.786639 40 H 9.919663 10.634339 10.463421 9.584562 8.825386 41 H 7.519224 8.317569 8.238585 7.371696 6.491845 42 H 4.060301 5.003695 5.087464 4.185640 2.943759 43 H 4.395974 5.619329 6.096597 5.470390 4.169479 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515219 2.218117 1.404084 0.000000 25 C 4.792430 3.598290 2.551852 1.467539 0.000000 26 C 6.004183 4.716137 3.012333 2.499827 1.397100 27 C 7.200495 5.971302 4.393825 3.765318 2.413226 28 C 7.394432 6.315386 5.204328 4.250430 2.783114 29 C 6.455589 5.537946 4.960783 3.745437 2.413816 30 C 5.092608 4.157580 3.789335 2.470634 1.398124 31 C 8.773062 7.727935 6.606961 5.678414 4.211123 32 H 6.503653 7.732523 9.807536 9.938760 11.272442 33 H 4.631633 5.287282 6.662891 7.261683 8.710597 34 H 3.879963 4.602656 6.243933 6.587550 7.955463 35 H 6.012226 7.084221 9.178112 8.922897 9.965441 36 H 1.080704 2.083065 4.441433 3.854082 4.912416 37 H 4.818310 3.473108 1.077488 2.232655 2.933939 38 H 6.183202 4.826876 2.704195 2.736411 2.159554 39 H 8.131419 6.855860 5.044655 4.638417 3.393149 40 H 6.937087 6.179305 5.903196 4.610612 3.394477 41 H 4.466048 3.771739 4.062185 2.659465 2.142663 42 H 2.683857 3.863080 6.046915 5.865856 7.061318 43 H 2.811378 3.521801 5.224724 5.426352 6.748065 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785012 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423543 13.663371 13.857823 12.841805 11.519259 33 H 9.571754 10.922383 11.468969 10.768540 9.397753 34 H 8.950829 10.230278 10.611986 9.794539 8.452745 35 H 11.204999 12.235115 12.155542 11.027885 9.879934 36 H 6.234443 7.305036 7.293898 6.206730 4.909730 37 H 2.874396 4.204699 5.250120 5.291923 4.306350 38 H 1.080104 2.124024 3.375485 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387705 3.864593 3.385219 2.139423 1.079656 42 H 8.256127 9.406255 9.520425 8.510170 7.224773 43 H 7.745653 8.999791 9.366554 8.566499 7.241147 31 32 33 34 35 31 C 0.000000 32 H 15.211903 0.000000 33 H 12.888581 4.154639 0.000000 34 H 11.997294 5.009408 3.572260 0.000000 35 H 13.365363 5.625233 7.019791 4.248423 0.000000 36 H 8.610298 6.655274 5.400995 4.512645 5.829790 37 H 6.580150 10.663073 7.284534 6.992185 10.106239 38 H 4.566831 12.441885 9.307510 8.857407 11.472489 39 H 2.665477 14.556795 11.644495 11.036633 13.196219 40 H 2.667042 13.167225 11.389155 10.313667 11.154588 41 H 4.582822 10.756395 8.957248 7.908370 9.025067 42 H 10.843721 4.579112 3.826537 4.525510 6.120842 43 H 10.742689 5.144392 2.779157 4.438953 7.172008 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585176 2.201494 0.000000 39 H 8.301861 4.644658 2.446030 0.000000 40 H 6.531416 6.313602 4.946140 4.292323 0.000000 41 H 4.104421 4.788724 4.288762 4.944385 2.472119 42 H 2.671295 7.015220 8.421369 10.333243 8.852916 43 H 3.371087 6.043248 7.693434 9.814081 9.103027 41 42 43 41 H 0.000000 42 H 6.493601 0.000000 43 H 6.735230 1.779717 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): 0.3356618 0.0584123 0.0556087 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 2821.9893962548 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 = 2821.9542061285 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= 0.000065 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 245. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2874 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3230 371. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.62D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001236 -0.000000242 -0.000000570 2 9 -0.000001729 0.000002889 0.000000612 3 9 0.000001000 -0.000000054 0.000000367 4 8 -0.000001597 0.000000024 -0.000000595 5 1 -0.000001760 0.000000720 -0.000000348 6 7 -0.000002396 -0.000000415 -0.000001161 7 7 -0.000000856 -0.000000660 -0.000000622 8 7 -0.000001222 -0.000000857 -0.000000879 9 7 0.000000639 -0.000000285 0.000000059 10 7 0.000003647 -0.000000756 0.000001057 11 6 -0.000001602 -0.000000377 -0.000000836 12 6 -0.000002222 -0.000000623 -0.000001032 13 6 -0.000000677 -0.000000973 -0.000000605 14 6 -0.000000715 -0.000000047 -0.000000232 15 6 -0.000000469 0.000000773 0.000000149 16 6 -0.000001250 0.000001512 0.000000137 17 6 -0.000001051 0.000002234 0.000000582 18 6 -0.000000127 0.000002177 0.000000963 19 6 0.000000592 0.000001370 0.000000915 20 6 0.000000386 0.000000854 0.000000450 21 6 0.000000048 -0.000000228 -0.000000154 22 6 -0.000000072 -0.000000189 -0.000000104 23 6 -0.000000626 -0.000000363 -0.000000435 24 6 0.000000276 -0.000000406 0.000000043 25 6 0.000001061 -0.000000446 0.000000190 26 6 0.000000787 -0.000000609 -0.000000011 27 6 0.000001453 -0.000000649 0.000000271 28 6 0.000002403 -0.000000644 0.000000594 29 6 0.000002630 -0.000000466 0.000000821 30 6 0.000001993 -0.000000445 0.000000563 31 6 0.000003043 -0.000000690 0.000000901 32 1 -0.000001530 -0.000000281 -0.000000729 33 1 -0.000002651 -0.000000716 -0.000001322 34 1 -0.000001938 0.000001508 -0.000000050 35 1 -0.000000043 0.000002819 0.000001241 36 1 0.000000759 -0.000000178 0.000000209 37 1 -0.000001022 -0.000000442 -0.000000567 38 1 0.000000066 -0.000000669 -0.000000289 39 1 0.000001239 -0.000000791 0.000000126 40 1 0.000003382 -0.000000439 0.000001106 41 1 0.000002175 -0.000000292 0.000000699 42 1 0.000000084 -0.000001165 -0.000000504 43 1 -0.000000873 -0.000001482 -0.000001010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003647 RMS 0.000001160 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 0.000000025 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 22 23 24 111 DE= -1.96D-11 DEPred=-8.63D-12 R= 2.27D+00 Trust test= 2.27D+00 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00088 0.00346 0.00515 0.00618 0.00962 Eigenvalues --- 0.01172 0.01344 0.01521 0.01620 0.01839 Eigenvalues --- 0.01872 0.01882 0.01972 0.02085 0.02118 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02286 Eigenvalues --- 0.02326 0.02384 0.02478 0.02504 0.02515 Eigenvalues --- 0.02720 0.02927 0.03924 0.04739 0.05425 Eigenvalues --- 0.05553 0.06394 0.06568 0.07173 0.07322 Eigenvalues --- 0.07947 0.08362 0.09123 0.11860 0.12703 Eigenvalues --- 0.14202 0.15801 0.15864 0.15946 0.15988 Eigenvalues --- 0.16004 0.16010 0.16019 0.16085 0.16096 Eigenvalues --- 0.16143 0.16740 0.20150 0.21396 0.22084 Eigenvalues --- 0.22721 0.23004 0.23190 0.23729 0.23817 Eigenvalues --- 0.24010 0.24378 0.24804 0.24918 0.25033 Eigenvalues --- 0.25189 0.25728 0.25875 0.26017 0.27135 Eigenvalues --- 0.28501 0.29855 0.33127 0.34228 0.34737 Eigenvalues --- 0.34951 0.35365 0.35521 0.35798 0.35870 Eigenvalues --- 0.35889 0.35943 0.35972 0.36111 0.36336 Eigenvalues --- 0.36456 0.36522 0.36841 0.38024 0.40988 Eigenvalues --- 0.41104 0.41381 0.42039 0.42479 0.42971 Eigenvalues --- 0.44025 0.45212 0.45553 0.46212 0.46372 Eigenvalues --- 0.46642 0.47176 0.47478 0.47832 0.49791 Eigenvalues --- 0.50302 0.52079 0.52418 0.52639 0.53444 Eigenvalues --- 0.54022 0.54764 0.55149 0.57046 0.57685 Eigenvalues --- 0.60915 0.67185 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-1.11029541D-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= 8.76106325D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004946 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 3.33857 -0.00000 0.00000 0.00000 0.00000 3.33857 R2 3.16845 -0.00000 0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 0.00000 0.00000 0.00000 0.00000 2.54961 R4 2.60348 -0.00000 0.00000 0.00000 0.00000 2.60348 R5 1.82366 -0.00000 0.00000 0.00000 0.00000 1.82366 R6 2.66043 0.00000 0.00000 0.00000 0.00000 2.66043 R7 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R8 2.49036 0.00000 0.00000 0.00000 0.00000 2.49036 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48893 -0.00000 0.00000 0.00000 0.00000 2.48893 R11 2.53972 -0.00000 0.00000 -0.00000 -0.00000 2.53972 R12 2.71945 0.00000 0.00000 0.00000 0.00000 2.71945 R13 2.53348 -0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.51833 0.00000 0.00000 -0.00000 -0.00000 2.51833 R15 2.19015 -0.00000 0.00000 -0.00000 -0.00000 2.19015 R16 2.03587 0.00000 0.00000 0.00000 0.00000 2.03587 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92227 -0.00000 0.00000 0.00000 0.00000 2.92227 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05588 0.00000 0.00000 0.00000 0.00000 2.05588 R21 2.93882 0.00000 0.00000 0.00000 0.00000 2.93882 R22 2.78266 -0.00000 0.00000 -0.00000 -0.00000 2.78266 R23 2.63450 0.00000 0.00000 -0.00000 -0.00000 2.63450 R24 2.62786 -0.00000 0.00000 -0.00000 -0.00000 2.62786 R25 2.61310 0.00000 0.00000 0.00000 0.00000 2.61310 R26 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R27 2.63003 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R28 2.61775 -0.00000 0.00000 0.00000 0.00000 2.61775 R29 2.05252 0.00000 0.00000 0.00000 0.00000 2.05252 R30 2.58171 -0.00000 0.00000 -0.00000 -0.00000 2.58171 R31 2.60113 0.00000 0.00000 -0.00000 -0.00000 2.60113 R32 2.04223 0.00000 0.00000 0.00000 0.00000 2.04223 R33 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R34 2.03616 0.00000 0.00000 0.00000 0.00000 2.03616 R35 2.77325 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-0.00000 0.00000 -0.00000 -0.00000 1.95723 A9 2.01034 -0.00000 0.00000 -0.00000 -0.00000 2.01034 A10 2.15090 0.00000 0.00000 -0.00000 -0.00000 2.15090 A11 2.12192 0.00000 0.00000 0.00000 0.00000 2.12192 A12 1.92446 -0.00000 0.00000 -0.00000 -0.00000 1.92446 A13 2.21970 0.00000 0.00000 0.00000 0.00000 2.21970 A14 2.13902 -0.00000 0.00000 -0.00000 -0.00000 2.13902 A15 1.92989 -0.00000 0.00000 0.00000 0.00000 1.92989 A16 1.87877 0.00000 0.00000 -0.00000 -0.00000 1.87877 A17 1.91740 -0.00000 0.00000 0.00000 0.00000 1.91740 A18 1.92798 0.00000 0.00000 -0.00000 -0.00000 1.92798 A19 1.88826 0.00000 0.00000 0.00000 0.00000 1.88826 A20 1.92181 -0.00000 0.00000 -0.00000 -0.00000 1.92181 A21 1.83126 -0.00000 0.00000 -0.00000 -0.00000 1.83125 A22 1.95281 0.00000 0.00000 0.00000 0.00000 1.95281 A23 1.95658 -0.00000 0.00000 -0.00000 -0.00000 1.95658 A24 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A25 1.94803 -0.00000 0.00000 -0.00000 -0.00000 1.94803 A26 1.85764 0.00000 0.00000 0.00000 0.00000 1.85764 A27 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A28 2.12566 -0.00000 0.00000 -0.00000 -0.00000 2.12566 A29 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 A30 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 A31 2.13967 -0.00000 0.00000 -0.00000 -0.00000 2.13967 A32 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A33 2.06157 0.00000 0.00000 0.00000 0.00000 2.06157 A34 2.08879 0.00000 0.00000 0.00000 0.00000 2.08879 A35 2.13195 -0.00000 0.00000 -0.00000 -0.00000 2.13195 A36 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A37 2.05453 -0.00000 0.00000 0.00000 0.00000 2.05453 A38 2.14004 0.00000 0.00000 0.00000 0.00000 2.14004 A39 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 A40 2.03362 -0.00000 0.00000 0.00000 0.00000 2.03362 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.16342 -0.00000 0.00000 -0.00000 -0.00000 2.16342 A43 2.22609 -0.00000 0.00000 0.00000 0.00000 2.22609 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01429 -0.00000 0.00000 -0.00000 -0.00000 2.01429 A46 1.96825 -0.00000 0.00000 0.00000 0.00000 1.96825 A47 2.19335 -0.00000 0.00000 -0.00000 -0.00000 2.19335 A48 2.12024 0.00000 0.00000 -0.00000 -0.00000 2.12024 A49 1.95338 0.00000 0.00000 -0.00000 -0.00000 1.95338 A50 2.10017 0.00000 0.00000 0.00000 0.00000 2.10018 A51 2.22961 -0.00000 0.00000 -0.00000 -0.00000 2.22961 A52 1.99306 -0.00000 0.00000 0.00000 0.00000 1.99307 A53 2.10157 0.00000 0.00000 0.00000 0.00000 2.10157 A54 2.18851 -0.00000 0.00000 -0.00000 -0.00000 2.18851 A55 2.12087 -0.00000 0.00000 -0.00000 -0.00000 2.12087 A56 2.07865 0.00000 0.00000 0.00000 0.00000 2.07865 A57 2.08366 0.00000 0.00000 0.00000 0.00000 2.08366 A58 2.10324 -0.00000 0.00000 -0.00000 -0.00000 2.10324 A59 2.10828 -0.00000 0.00000 -0.00000 -0.00000 2.10828 A60 2.07165 0.00000 0.00000 0.00000 0.00000 2.07166 A61 2.08848 -0.00000 0.00000 -0.00000 -0.00000 2.08848 A62 2.09983 0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09488 0.00000 0.00000 -0.00000 -0.00000 2.09488 A64 2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A65 2.09150 -0.00000 0.00000 -0.00000 -0.00000 2.09150 A66 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A67 2.08761 -0.00000 0.00000 -0.00000 -0.00000 2.08761 A68 2.09416 0.00000 0.00000 0.00000 0.00000 2.09416 A69 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A70 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A71 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A72 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A73 3.14200 0.00000 0.00000 0.00000 0.00000 3.14200 A74 3.14125 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00594 -0.00000 0.00000 -0.00000 -0.00000 -0.00594 D2 3.08046 -0.00000 0.00000 -0.00000 -0.00000 3.08046 D3 0.00231 0.00000 0.00000 -0.00000 -0.00000 0.00231 D4 3.13793 0.00000 0.00000 -0.00001 -0.00001 3.13792 D5 -2.84931 -0.00000 0.00000 -0.00000 -0.00000 -2.84931 D6 -0.76888 -0.00000 0.00000 -0.00000 -0.00000 -0.76889 D7 1.31659 0.00000 0.00000 0.00000 0.00000 1.31659 D8 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D9 3.13666 0.00000 0.00000 0.00000 0.00000 3.13667 D10 -0.01124 -0.00000 0.00000 -0.00000 -0.00000 -0.01124 D11 3.13337 -0.00000 0.00000 -0.00000 -0.00000 3.13337 D12 -0.01275 -0.00000 0.00000 -0.00000 -0.00000 -0.01275 D13 -3.04142 -0.00000 0.00000 -0.00000 -0.00000 -3.04142 D14 0.00595 0.00000 0.00000 -0.00000 -0.00000 0.00595 D15 -3.12773 0.00000 0.00000 0.00000 0.00000 -3.12773 D16 0.01588 0.00000 0.00000 0.00000 0.00000 0.01589 D17 -3.12856 0.00000 0.00000 0.00000 0.00000 -3.12856 D18 3.03232 0.00000 0.00000 0.00000 0.00000 3.03233 D19 -0.11212 0.00000 0.00000 0.00000 0.00000 -0.11212 D20 1.76021 0.00000 0.00000 0.00000 0.00000 1.76021 D21 -0.34729 0.00000 0.00000 0.00000 0.00000 -0.34728 D22 -2.43999 0.00000 0.00000 0.00000 0.00000 -2.43999 D23 -1.24429 0.00000 0.00000 0.00000 0.00000 -1.24429 D24 2.93140 0.00000 0.00000 0.00000 0.00000 2.93140 D25 0.83869 0.00000 0.00000 0.00000 0.00000 0.83870 D26 0.00803 0.00000 0.00000 0.00000 0.00000 0.00804 D27 -3.08098 0.00000 0.00000 0.00000 0.00000 -3.08098 D28 -0.00634 -0.00000 0.00000 -0.00000 -0.00000 -0.00635 D29 -3.13879 -0.00000 0.00000 -0.00000 -0.00000 -3.13879 D30 1.21142 0.00000 0.00000 -0.00000 -0.00000 1.21141 D31 -0.89140 -0.00000 0.00000 -0.00000 -0.00000 -0.89141 D32 -2.94889 -0.00000 0.00000 -0.00000 -0.00000 -2.94889 D33 -2.99383 0.00000 0.00000 -0.00000 -0.00000 -2.99383 D34 1.18653 -0.00000 0.00000 -0.00000 -0.00000 1.18653 D35 -0.87095 -0.00000 0.00000 -0.00000 -0.00000 -0.87095 D36 -0.88908 0.00000 0.00000 -0.00000 -0.00000 -0.88908 D37 -2.99190 -0.00000 0.00000 -0.00000 -0.00000 -2.99190 D38 1.23380 -0.00000 0.00000 -0.00000 -0.00000 1.23380 D39 -0.06905 0.00000 0.00000 -0.00000 -0.00000 -0.06905 D40 -3.12420 0.00000 0.00000 -0.00000 -0.00000 -3.12420 D41 1.95869 0.00000 0.00000 -0.00000 -0.00000 1.95869 D42 -1.09646 0.00000 0.00000 -0.00000 -0.00000 -1.09646 D43 -2.21182 -0.00000 0.00000 -0.00000 -0.00000 -2.21183 D44 1.01622 -0.00000 0.00000 -0.00000 -0.00000 1.01621 D45 0.10710 0.00000 0.00000 0.00001 0.00001 0.10711 D46 -3.02571 -0.00000 0.00000 0.00000 0.00000 -3.02570 D47 -1.94156 0.00000 0.00000 0.00001 0.00001 -1.94156 D48 1.20882 0.00000 0.00000 0.00000 0.00000 1.20882 D49 2.24751 0.00000 0.00000 0.00001 0.00001 2.24751 D50 -0.88530 0.00000 0.00000 0.00000 0.00000 -0.88530 D51 -3.08673 0.00000 0.00000 0.00000 0.00000 -3.08673 D52 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D53 -0.02846 -0.00000 0.00000 -0.00000 -0.00000 -0.02846 D54 3.05321 0.00000 0.00000 0.00000 0.00000 3.05321 D55 0.03888 -0.00000 0.00000 -0.00000 -0.00000 0.03888 D56 3.13427 0.00000 0.00000 -0.00000 -0.00000 3.13427 D57 -3.01772 -0.00000 0.00000 -0.00000 -0.00000 -3.01772 D58 0.07767 0.00000 0.00000 -0.00000 -0.00000 0.07767 D59 3.13592 -0.00000 0.00000 -0.00000 -0.00000 3.13592 D60 -0.05089 -0.00000 0.00000 0.00000 0.00000 -0.05089 D61 0.05206 -0.00000 0.00000 -0.00000 -0.00000 0.05206 D62 -3.13475 -0.00000 0.00000 0.00000 0.00000 -3.13475 D63 -3.10158 0.00000 0.00000 0.00000 0.00000 -3.10158 D64 0.08206 0.00000 0.00000 -0.00000 -0.00000 0.08206 D65 0.08592 0.00000 0.00000 -0.00000 -0.00000 0.08591 D66 -3.01363 0.00000 0.00000 -0.00000 -0.00000 -3.01363 D67 -0.03782 -0.00000 0.00000 0.00000 0.00000 -0.03782 D68 3.05958 0.00000 0.00000 0.00000 0.00000 3.05958 D69 3.05048 0.00000 0.00000 0.00000 0.00000 3.05048 D70 -0.04363 -0.00000 0.00000 0.00000 0.00000 -0.04363 D71 0.08518 0.00000 0.00000 -0.00000 -0.00000 0.08517 D72 -3.11609 -0.00000 0.00000 -0.00001 -0.00001 -3.11610 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01683 0.00000 0.00000 -0.00000 -0.00000 0.01683 D75 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00174 D76 3.13365 0.00000 0.00000 -0.00000 -0.00000 3.13365 D77 -3.13333 -0.00000 0.00000 0.00001 0.00001 -3.13332 D78 -0.00142 0.00000 0.00000 0.00001 0.00001 -0.00141 D79 -3.08877 0.00000 0.00000 0.00008 0.00008 -3.08869 D80 0.05388 0.00000 0.00000 0.00007 0.00007 0.05396 D81 0.06306 0.00000 0.00000 0.00008 0.00008 0.06314 D82 -3.07748 0.00000 0.00000 0.00008 0.00008 -3.07740 D83 -3.13849 -0.00000 0.00000 -0.00000 -0.00000 -3.13849 D84 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D85 0.00205 -0.00000 0.00000 0.00000 0.00000 0.00205 D86 -3.13504 0.00000 0.00000 0.00001 0.00001 -3.13503 D87 3.13865 -0.00000 0.00000 0.00000 0.00000 3.13865 D88 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D89 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D90 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D91 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13655 -0.00000 0.00000 -0.00001 -0.00001 3.13654 D94 -0.00379 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D97 3.13939 -0.00000 0.00000 -0.00000 -0.00000 3.13939 D98 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D106 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000306 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-1.222634D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232971 5.345030 7.761929 2 9 0 -0.190499 7.364975 1.404106 3 9 0 2.984929 10.101590 4.850511 4 8 0 2.750440 5.900376 5.089306 5 1 0 1.807500 5.708609 5.015872 6 7 0 4.881588 6.221696 1.538585 7 7 0 4.823732 8.230818 2.567282 8 7 0 4.701904 7.230216 3.467408 9 7 0 1.897483 7.717779 8.766771 10 7 0 -0.126109 9.166915 15.928877 11 6 0 4.932434 7.573708 1.431017 12 6 0 4.726892 6.044470 2.835260 13 6 0 4.432862 7.515257 4.852072 14 6 0 2.936204 7.293471 5.171723 15 6 0 2.054725 8.057736 4.143421 16 6 0 1.276309 7.346443 3.231450 17 6 0 0.556288 8.057460 2.289038 18 6 0 0.540342 9.448902 2.264287 19 6 0 1.343776 10.158573 3.141660 20 6 0 2.091779 9.443505 4.033640 21 6 0 2.580961 7.822246 6.499323 22 6 0 2.227441 7.106036 7.620354 23 6 0 1.797216 5.503447 9.373217 24 6 0 1.660093 6.849270 9.749258 25 6 0 1.279787 7.324117 11.084756 26 6 0 1.086501 6.437884 12.147357 27 6 0 0.724835 6.907750 13.396104 28 6 0 0.552453 8.280024 13.595324 29 6 0 0.745376 9.175288 12.538743 30 6 0 1.106475 8.695440 11.294959 31 6 0 0.178054 8.769360 14.883573 32 1 0 5.059824 8.087021 0.492437 33 1 0 4.632972 5.108141 3.356891 34 1 0 1.257843 6.267798 3.199750 35 1 0 -0.142526 9.934044 1.572879 36 1 0 2.587617 8.896363 6.618275 37 1 0 1.651067 4.629207 9.985855 38 1 0 1.220150 5.374664 12.011982 39 1 0 0.576829 6.220017 14.215295 40 1 0 0.611266 10.235026 12.697877 41 1 0 1.257261 9.376953 10.471272 42 1 0 4.710497 8.546184 5.035057 43 1 0 5.017457 6.852196 5.486249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097556 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214524 0.000000 5 H 2.802507 4.447516 4.551040 0.965040 0.000000 6 N 6.820097 5.201081 5.442402 4.153632 4.669561 7 N 6.482605 5.219691 3.477660 4.011248 4.631931 8 N 5.300233 5.311402 3.620189 2.864829 3.618094 9 N 2.598499 7.661134 4.711920 4.189777 4.256066 10 N 9.320467 14.636259 11.544798 11.680800 11.610013 11 C 7.234263 5.127254 4.677168 4.576486 5.108326 12 C 5.566051 5.288920 4.853442 3.001309 3.659334 13 C 4.244605 5.769447 2.964057 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407841 1.951935 15 C 4.525942 3.608988 2.354272 2.456200 2.518072 16 C 5.044412 2.343300 3.623751 2.777733 2.479682 17 C 6.334120 1.349196 4.078959 4.160386 3.810282 18 C 7.066175 2.369977 3.618088 5.045523 4.813180 19 C 6.731103 3.630053 2.369978 4.889199 4.850761 20 C 5.542344 4.055062 1.377705 3.755267 3.872343 21 C 2.802119 5.818188 2.842038 2.389656 2.695613 22 C 1.766697 6.674970 4.149598 2.851902 2.985377 23 C 1.676672 8.421581 6.558084 4.406595 4.362184 24 C 2.557422 8.563422 6.027479 4.878976 4.871116 25 C 3.983281 9.791752 7.034749 6.335241 6.302357 26 C 4.662693 10.858530 8.382765 7.271430 7.204843 27 C 6.038253 12.035568 9.398713 8.609341 8.534541 28 C 6.742910 12.248064 9.257797 9.101989 9.044021 29 C 6.300934 11.319595 8.061176 8.380897 8.351021 30 C 4.997654 10.063858 6.858335 7.001795 6.988528 31 C 8.164958 13.557439 10.503129 10.525013 10.459197 32 H 8.267716 5.377582 5.230343 5.589802 6.057716 33 H 5.021999 5.672085 5.466396 2.678213 3.331077 34 H 4.755613 2.554570 4.517278 2.435830 1.978159 35 H 8.062653 2.575053 4.533422 6.083172 5.788877 36 H 3.747757 6.103330 2.176102 3.367520 3.652130 37 H 2.407667 9.193596 7.622200 5.176937 5.088252 38 H 4.369169 10.884774 8.760420 7.109262 7.028660 39 H 6.719698 12.885118 10.419440 9.386715 9.295454 40 H 7.134815 11.680295 8.199588 9.014189 8.996256 41 H 4.954690 9.399869 5.924769 6.578884 6.597036 42 H 4.880713 6.212795 2.330436 3.293185 4.059507 43 H 3.899183 6.636991 3.885086 2.490561 3.439895 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961772 6.874577 6.015459 0.000000 10 N 15.518758 14.279686 13.503656 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781470 14.308882 13 C 3.585227 2.425917 1.439071 4.668407 12.091641 14 C 4.258276 3.350298 2.454870 3.766078 11.340366 15 C 4.259973 3.190858 2.854705 4.638498 12.036747 16 C 4.138705 3.715837 3.435678 5.582430 12.903702 17 C 4.758301 4.280018 4.388510 6.623836 13.701889 18 C 5.457830 4.463515 4.867100 6.864467 13.683738 19 C 5.530367 4.019483 4.467484 6.156779 12.909564 20 C 4.938460 3.329322 3.468720 5.041667 12.103396 21 C 5.697681 4.545096 3.747187 2.370522 9.902164 22 C 6.694361 5.791321 4.835840 1.340661 8.877949 23 C 8.450485 7.932157 6.804229 2.298064 7.752216 24 C 8.842343 7.968567 6.989948 1.332645 6.837374 25 C 10.262441 9.269791 8.351270 2.430962 5.370098 26 C 11.269227 10.438360 9.436125 3.704618 4.818498 27 C 12.583720 11.653963 10.700470 4.843756 3.498982 28 C 12.974709 11.826410 10.995214 5.043823 2.586985 29 C 12.117567 10.814576 10.085958 4.204695 3.500366 30 C 10.749778 9.497696 8.737537 2.823695 4.818168 31 C 14.377153 13.174346 12.375904 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865740 16.320042 33 H 2.146638 3.226606 2.126069 6.599993 14.041984 34 H 3.986618 4.119348 3.586008 5.788204 13.128247 35 H 6.246953 5.343551 5.862459 7.799073 14.376488 36 H 6.182183 4.674795 4.144179 2.545855 9.701794 37 H 9.183063 8.835872 7.652647 3.329589 7.685614 38 H 11.127248 10.504560 9.411452 4.059602 5.615661 39 H 13.387678 12.560084 11.556549 5.802916 3.480617 40 H 12.604454 11.153058 10.533934 4.841951 3.481944 41 H 10.143189 8.746794 8.094946 2.463344 5.634118 42 H 4.202122 2.490420 2.046795 4.746050 11.935384 43 H 4.000006 3.233960 2.078026 4.609261 11.868558 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513405 0.000000 14 C 4.249277 3.197754 1.546400 0.000000 15 C 3.984047 3.592354 2.540080 1.555157 0.000000 16 C 4.081722 3.709262 3.552286 2.553961 1.394116 17 C 4.485629 4.663092 4.678777 3.815436 2.384124 18 C 4.847799 5.426174 5.058391 4.340417 2.785649 19 C 4.741971 5.335279 4.410791 3.855618 2.433616 20 C 4.282418 4.464681 3.141439 2.575060 1.390604 21 C 5.592756 4.603354 2.497442 1.472522 2.425418 22 C 6.770790 5.501937 3.562967 2.556026 3.608965 23 C 8.786019 7.184747 5.606672 4.706807 5.825931 24 C 8.968063 7.606335 5.666941 4.772797 5.748176 25 C 10.324670 9.031845 6.987473 6.140734 7.022882 26 C 11.442083 10.006118 8.098152 7.267249 8.223404 27 C 12.700815 11.326656 9.333757 8.525220 9.418238 28 C 12.948107 11.755961 9.596192 8.809802 9.573124 29 C 11.978234 10.945871 8.685515 7.912897 8.569991 30 C 10.639248 9.576094 7.346324 6.542740 7.242261 31 C 14.317995 13.163541 10.968463 10.203218 10.926077 32 H 1.077335 3.125969 4.441443 5.199539 4.728760 33 H 3.142880 1.075933 2.840743 3.308822 3.995760 34 H 4.282107 3.495287 3.790392 2.785244 2.174722 35 H 5.598797 6.358744 6.126811 5.422442 3.867315 36 H 5.844247 5.198172 2.903765 2.187073 2.666866 37 H 9.624069 7.911680 6.513325 5.650287 6.786147 38 H 11.426884 9.846731 8.134370 7.308612 8.355217 39 H 13.573560 12.114414 10.208652 9.407717 10.344275 40 H 12.357073 11.479128 9.141029 8.408393 8.944434 41 H 9.923951 9.025102 6.717571 5.936746 6.512908 42 H 3.739528 3.331359 1.083224 2.176254 2.843717 43 H 4.119796 2.786503 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550703 4.677726 4.974501 4.273516 2.991215 22 C 4.497213 5.667529 6.084634 5.491588 4.283303 23 C 6.433450 7.632069 8.226982 7.791541 6.642433 24 C 6.547998 7.637603 8.002294 7.396748 6.291637 25 C 7.853339 8.855840 9.102866 8.433920 7.407387 26 C 8.964090 10.004530 10.345995 9.747425 8.710727 27 C 10.189051 11.167683 11.419669 10.775182 9.795627 28 C 10.430983 11.308477 11.391173 10.650550 9.754436 29 C 9.500119 10.312214 10.280144 9.467317 8.615191 30 C 8.177335 9.045238 9.079716 8.286938 7.365947 31 C 11.789946 12.620308 12.642761 11.881133 11.038019 32 H 4.729232 4.848762 5.041814 5.011859 4.815544 33 H 4.036449 5.143748 6.065114 6.030920 5.070605 34 H 1.079269 2.127079 3.392539 3.892157 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948716 4.855137 4.842917 3.902200 2.688040 37 H 7.290116 8.496614 9.169830 8.804051 7.668152 38 H 8.999378 10.108103 10.586743 10.078873 8.998286 39 H 11.063586 12.066989 12.379564 11.778192 10.786660 40 H 9.919649 10.634320 10.463404 9.584555 8.825386 41 H 7.519198 8.317534 8.238552 7.371676 6.491837 42 H 4.060298 5.003691 5.087461 4.185637 2.943757 43 H 4.395974 5.619328 6.096596 5.470389 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792431 3.598290 2.551850 1.467538 0.000000 26 C 6.004179 4.716135 3.012332 2.499826 1.397100 27 C 7.200493 5.971300 4.393824 3.765317 2.413226 28 C 7.394433 6.315386 5.204325 4.250429 2.783114 29 C 6.455594 5.537948 4.960780 3.745437 2.413816 30 C 5.092613 4.157583 3.789332 2.470633 1.398124 31 C 8.773063 7.727935 6.606958 5.678413 4.211122 32 H 6.503657 7.732524 9.807534 9.938759 11.272442 33 H 4.631630 5.287275 6.662879 7.261673 8.710586 34 H 3.879965 4.602663 6.243945 6.587562 7.955477 35 H 6.012230 7.084230 9.178129 8.922916 9.965465 36 H 1.080704 2.083065 4.441432 3.854081 4.912417 37 H 4.818310 3.473109 1.077488 2.232653 2.933935 38 H 6.183194 4.826871 2.704195 2.736409 2.159553 39 H 8.131415 6.855858 5.044654 4.638416 3.393148 40 H 6.937095 6.179308 5.903193 4.610612 3.394477 41 H 4.466058 3.771743 4.062182 2.659465 2.142663 42 H 2.683857 3.863076 6.046908 5.865848 7.061309 43 H 2.811375 3.521793 5.224710 5.426338 6.748049 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423531 13.663361 13.857825 12.841818 11.519272 33 H 9.571728 10.922359 11.468957 10.768542 9.397756 34 H 8.950864 10.230311 10.612002 9.794535 8.452737 35 H 11.205054 12.235171 12.155573 11.027885 9.879928 36 H 6.234439 7.305033 7.293900 6.206738 4.909738 37 H 2.874394 4.204696 5.250113 5.291916 4.306343 38 H 1.080104 2.124025 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256095 9.406226 9.520417 8.510186 7.224793 43 H 7.745607 8.999749 9.366538 8.566510 7.241163 31 32 33 34 35 31 C 0.000000 32 H 15.211906 0.000000 33 H 12.888569 4.154640 0.000000 34 H 11.997311 5.009409 3.572254 0.000000 35 H 13.365397 5.625237 7.019788 4.248423 0.000000 36 H 8.610301 6.655279 5.400993 4.512645 5.829793 37 H 6.580143 10.663071 7.284524 6.992197 10.106257 38 H 4.566832 12.441861 9.307470 8.857457 11.472563 39 H 2.665477 14.556778 11.644462 11.036679 13.196292 40 H 2.667042 13.167247 11.389166 10.313650 11.154567 41 H 4.582822 10.756419 8.957265 7.908342 9.025028 42 H 10.843713 4.579111 3.826538 4.525507 6.120838 43 H 10.742673 5.144391 2.779159 4.438953 7.172006 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585166 2.201497 0.000000 39 H 8.301856 4.644656 2.446031 0.000000 40 H 6.531428 6.313594 4.946141 4.292323 0.000000 41 H 4.104436 4.788716 4.288762 4.944385 2.472119 42 H 2.671296 7.015214 8.421316 10.333201 8.852949 43 H 3.371086 6.043237 7.693363 9.814024 9.103056 41 42 43 41 H 0.000000 42 H 6.493647 0.000000 43 H 6.735274 1.779717 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): 0.3356623 0.0584122 0.0556086 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 2821.9890429271 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 = 2821.9538528044 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= -0.000074 0.000041 -0.000023 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1748. Iteration 1 A*A^-1 deviation from orthogonality is 1.71D-15 for 2867 2701. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1748. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2142 1809. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.83D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001215 -0.000000250 -0.000000551 2 9 -0.000001744 0.000002877 0.000000612 3 9 0.000001043 -0.000000010 0.000000401 4 8 -0.000001627 0.000000076 -0.000000602 5 1 -0.000001768 0.000000690 -0.000000360 6 7 -0.000002477 -0.000000399 -0.000001160 7 7 -0.000000823 -0.000000655 -0.000000611 8 7 -0.000001266 -0.000000788 -0.000000843 9 7 0.000000618 -0.000000292 0.000000102 10 7 0.000003630 -0.000000763 0.000001041 11 6 -0.000001586 -0.000000434 -0.000000818 12 6 -0.000002126 -0.000000634 -0.000001084 13 6 -0.000000670 -0.000000957 -0.000000671 14 6 -0.000000708 -0.000000025 -0.000000307 15 6 -0.000000463 0.000000675 0.000000190 16 6 -0.000001193 0.000001496 0.000000214 17 6 -0.000001045 0.000002195 0.000000581 18 6 -0.000000164 0.000002167 0.000000918 19 6 0.000000546 0.000001587 0.000000850 20 6 0.000000376 0.000000708 0.000000498 21 6 0.000000036 -0.000000146 -0.000000084 22 6 -0.000000127 -0.000000253 -0.000000102 23 6 -0.000000590 -0.000000381 -0.000000461 24 6 0.000000364 -0.000000371 -0.000000022 25 6 0.000001021 -0.000000448 0.000000170 26 6 0.000000767 -0.000000608 0.000000022 27 6 0.000001417 -0.000000687 0.000000250 28 6 0.000002387 -0.000000632 0.000000631 29 6 0.000002678 -0.000000471 0.000000806 30 6 0.000001999 -0.000000421 0.000000569 31 6 0.000003078 -0.000000689 0.000000902 32 1 -0.000001542 -0.000000280 -0.000000717 33 1 -0.000002634 -0.000000718 -0.000001329 34 1 -0.000001935 0.000001503 -0.000000062 35 1 -0.000000035 0.000002818 0.000001255 36 1 0.000000751 -0.000000206 0.000000208 37 1 -0.000001024 -0.000000433 -0.000000608 38 1 0.000000024 -0.000000648 -0.000000265 39 1 0.000001224 -0.000000790 0.000000118 40 1 0.000003397 -0.000000428 0.000001111 41 1 0.000002201 -0.000000296 0.000000717 42 1 0.000000085 -0.000001183 -0.000000500 43 1 -0.000000883 -0.000001496 -0.000001007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003630 RMS 0.000001161 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 0.000000022 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 21 22 23 24 112 DE= 1.68D-11 DEPred=-1.22D-11 R=-1.38D+00 Trust test=-1.38D+00 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00085 0.00330 0.00508 0.00617 0.00970 Eigenvalues --- 0.01174 0.01343 0.01524 0.01619 0.01840 Eigenvalues --- 0.01872 0.01887 0.01964 0.02090 0.02118 Eigenvalues --- 0.02120 0.02143 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02288 Eigenvalues --- 0.02329 0.02382 0.02478 0.02505 0.02520 Eigenvalues --- 0.02721 0.02928 0.03928 0.04749 0.05429 Eigenvalues --- 0.05555 0.06394 0.06591 0.07177 0.07366 Eigenvalues --- 0.07949 0.08365 0.09131 0.11886 0.12714 Eigenvalues --- 0.14266 0.15805 0.15871 0.15948 0.15988 Eigenvalues --- 0.16004 0.16010 0.16019 0.16085 0.16101 Eigenvalues --- 0.16143 0.16742 0.20169 0.21449 0.22090 Eigenvalues --- 0.22720 0.23007 0.23195 0.23728 0.23821 Eigenvalues --- 0.24021 0.24395 0.24806 0.24923 0.25036 Eigenvalues --- 0.25197 0.25730 0.25878 0.26021 0.27134 Eigenvalues --- 0.28504 0.29871 0.33127 0.34236 0.34746 Eigenvalues --- 0.34956 0.35370 0.35522 0.35800 0.35870 Eigenvalues --- 0.35890 0.35944 0.35976 0.36113 0.36337 Eigenvalues --- 0.36457 0.36524 0.36839 0.38049 0.40992 Eigenvalues --- 0.41099 0.41396 0.42084 0.42569 0.42971 Eigenvalues --- 0.44040 0.45212 0.45576 0.46213 0.46373 Eigenvalues --- 0.46637 0.47177 0.47477 0.47839 0.49794 Eigenvalues --- 0.50307 0.52072 0.52494 0.52655 0.53450 Eigenvalues --- 0.54040 0.54770 0.55168 0.57040 0.57697 Eigenvalues --- 0.60914 0.67213 1.28855 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-1.20119397D-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: 0.46921 0.53079 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002585 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 3.33857 -0.00000 -0.00000 -0.00000 -0.00000 3.33857 R2 3.16845 -0.00000 0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 0.00000 -0.00000 0.00000 0.00000 2.54961 R4 2.60348 0.00000 -0.00000 -0.00000 -0.00000 2.60348 R5 1.82366 0.00000 -0.00000 0.00000 -0.00000 1.82366 R6 2.66043 0.00000 -0.00000 0.00000 -0.00000 2.66043 R7 2.56481 -0.00000 -0.00000 -0.00000 -0.00000 2.56481 R8 2.49036 0.00000 -0.00000 0.00000 0.00000 2.49036 R9 2.55377 0.00000 -0.00000 0.00000 -0.00000 2.55377 R10 2.48893 0.00000 -0.00000 0.00000 0.00000 2.48893 R11 2.53972 -0.00000 0.00000 -0.00000 -0.00000 2.53972 R12 2.71945 0.00000 -0.00000 0.00000 0.00000 2.71945 R13 2.53348 -0.00000 -0.00000 -0.00000 -0.00000 2.53348 R14 2.51833 -0.00000 0.00000 0.00000 0.00000 2.51833 R15 2.19015 -0.00000 0.00000 -0.00000 -0.00000 2.19015 R16 2.03587 0.00000 -0.00000 0.00000 0.00000 2.03587 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92227 0.00000 -0.00000 -0.00000 -0.00000 2.92227 R19 2.04700 0.00000 -0.00000 0.00000 -0.00000 2.04700 R20 2.05588 0.00000 -0.00000 0.00000 -0.00000 2.05588 R21 2.93882 -0.00000 -0.00000 -0.00000 -0.00000 2.93882 R22 2.78266 -0.00000 0.00000 -0.00000 -0.00000 2.78266 R23 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R24 2.62786 0.00000 0.00000 0.00000 0.00000 2.62786 R25 2.61310 0.00000 -0.00000 0.00000 -0.00000 2.61310 R26 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R27 2.63003 0.00000 0.00000 -0.00000 0.00000 2.63003 R28 2.61775 0.00000 -0.00000 0.00000 0.00000 2.61775 R29 2.05252 0.00000 -0.00000 0.00000 0.00000 2.05252 R30 2.58171 0.00000 0.00000 -0.00000 0.00000 2.58171 R31 2.60113 0.00000 0.00000 0.00000 0.00000 2.60113 R32 2.04223 -0.00000 -0.00000 0.00000 0.00000 2.04223 R33 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R34 2.03616 -0.00000 -0.00000 0.00000 -0.00000 2.03616 R35 2.77325 0.00000 0.00000 -0.00000 0.00000 2.77325 R36 2.64014 0.00000 0.00000 -0.00000 0.00000 2.64014 R37 2.64207 -0.00000 0.00000 -0.00000 0.00000 2.64207 R38 2.61230 0.00000 -0.00000 0.00000 -0.00000 2.61230 R39 2.04110 -0.00000 -0.00000 0.00000 -0.00000 2.04110 R40 2.64058 -0.00000 -0.00000 -0.00000 -0.00000 2.64058 R41 2.04052 0.00000 -0.00000 0.00000 0.00000 2.04052 R42 2.64229 0.00000 -0.00000 0.00000 -0.00000 2.64229 R43 2.69855 0.00000 -0.00000 0.00000 0.00000 2.69855 R44 2.61004 0.00000 -0.00000 0.00000 0.00000 2.61004 R45 2.04086 0.00000 0.00000 -0.00000 -0.00000 2.04086 R46 2.04025 -0.00000 -0.00000 0.00000 -0.00000 2.04025 A1 1.55281 -0.00000 0.00000 0.00000 0.00000 1.55281 A2 1.90712 0.00000 0.00000 -0.00000 0.00000 1.90712 A3 1.78887 0.00000 -0.00000 0.00000 -0.00000 1.78887 A4 1.78510 0.00000 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0.00000 -0.00000 -2.43999 D23 -1.24429 -0.00000 -0.00000 0.00000 -0.00000 -1.24429 D24 2.93140 -0.00000 -0.00000 0.00000 -0.00000 2.93140 D25 0.83870 -0.00000 -0.00000 0.00000 -0.00000 0.83869 D26 0.00804 -0.00000 -0.00000 0.00000 -0.00000 0.00804 D27 -3.08098 -0.00000 -0.00000 0.00000 -0.00000 -3.08098 D28 -0.00635 0.00000 0.00000 -0.00000 0.00000 -0.00635 D29 -3.13879 0.00000 0.00000 -0.00000 0.00000 -3.13879 D30 1.21141 -0.00000 0.00000 -0.00000 0.00000 1.21141 D31 -0.89141 0.00000 0.00000 -0.00000 0.00000 -0.89141 D32 -2.94889 0.00000 0.00000 -0.00000 0.00000 -2.94889 D33 -2.99383 -0.00000 0.00000 -0.00000 0.00000 -2.99383 D34 1.18653 0.00000 0.00000 -0.00000 0.00000 1.18653 D35 -0.87095 0.00000 0.00000 -0.00000 0.00000 -0.87095 D36 -0.88908 -0.00000 0.00000 -0.00000 0.00000 -0.88908 D37 -2.99190 0.00000 0.00000 -0.00000 0.00000 -2.99190 D38 1.23380 0.00000 0.00000 -0.00000 0.00000 1.23380 D39 -0.06905 -0.00000 0.00000 0.00000 0.00000 -0.06905 D40 -3.12420 -0.00000 0.00000 -0.00000 0.00000 -3.12420 D41 1.95869 -0.00000 0.00000 -0.00000 0.00000 1.95869 D42 -1.09646 -0.00000 0.00000 -0.00000 0.00000 -1.09646 D43 -2.21183 0.00000 0.00000 -0.00000 0.00000 -2.21183 D44 1.01621 -0.00000 0.00000 -0.00000 0.00000 1.01621 D45 0.10711 -0.00000 -0.00000 0.00000 -0.00000 0.10710 D46 -3.02570 -0.00000 -0.00000 0.00000 -0.00000 -3.02570 D47 -1.94156 -0.00000 -0.00000 0.00000 -0.00000 -1.94156 D48 1.20882 -0.00000 -0.00000 0.00000 -0.00000 1.20882 D49 2.24751 -0.00000 -0.00000 0.00000 -0.00000 2.24751 D50 -0.88530 -0.00000 -0.00000 0.00000 -0.00000 -0.88530 D51 -3.08673 -0.00000 -0.00000 -0.00000 -0.00000 -3.08673 D52 -0.00506 -0.00000 -0.00000 0.00000 -0.00000 -0.00506 D53 -0.02846 -0.00000 0.00000 -0.00000 -0.00000 -0.02846 D54 3.05321 0.00000 -0.00000 0.00000 0.00000 3.05321 D55 0.03888 0.00000 0.00000 0.00000 0.00000 0.03888 D56 3.13427 0.00000 0.00000 0.00000 0.00000 3.13427 D57 -3.01772 -0.00000 0.00000 -0.00000 0.00000 -3.01772 D58 0.07767 0.00000 0.00000 0.00000 0.00000 0.07767 D59 3.13592 -0.00000 0.00000 -0.00000 -0.00000 3.13592 D60 -0.05089 -0.00000 -0.00000 -0.00000 -0.00000 -0.05089 D61 0.05206 -0.00000 0.00000 -0.00000 -0.00000 0.05206 D62 -3.13475 -0.00000 -0.00000 -0.00000 -0.00000 -3.13475 D63 -3.10158 0.00000 -0.00000 0.00000 0.00000 -3.10158 D64 0.08206 0.00000 0.00000 0.00000 0.00000 0.08206 D65 0.08591 0.00000 0.00000 0.00000 0.00000 0.08592 D66 -3.01363 0.00000 0.00000 0.00000 0.00000 -3.01363 D67 -0.03782 -0.00000 -0.00000 -0.00000 -0.00000 -0.03782 D68 3.05958 -0.00000 -0.00000 0.00000 -0.00000 3.05958 D69 3.05048 0.00000 -0.00000 0.00000 -0.00000 3.05048 D70 -0.04363 -0.00000 -0.00000 -0.00000 -0.00000 -0.04363 D71 0.08517 -0.00000 0.00000 -0.00000 0.00000 0.08518 D72 -3.11610 0.00000 0.00000 -0.00000 0.00000 -3.11610 D73 -3.06508 -0.00000 0.00000 -0.00000 0.00000 -3.06508 D74 0.01683 -0.00000 0.00000 -0.00000 0.00000 0.01683 D75 0.00174 0.00000 -0.00000 -0.00000 -0.00000 0.00174 D76 3.13365 -0.00000 0.00000 0.00000 0.00000 3.13365 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D95 -0.00096 0.00000 0.00000 -0.00000 0.00000 -0.00096 D96 3.14090 0.00000 -0.00000 -0.00000 -0.00000 3.14090 D97 3.13939 0.00000 0.00000 0.00000 0.00000 3.13939 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00193 D99 0.00110 0.00000 0.00000 -0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 -0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 -0.00000 0.00000 -3.14077 D102 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00012 D103 0.00035 -0.00000 -0.00000 0.00000 -0.00000 0.00035 D104 3.14051 0.00000 -0.00000 0.00000 -0.00000 3.14051 D105 -3.14053 -0.00000 -0.00000 0.00000 -0.00000 -3.14053 D106 -0.00037 0.00000 -0.00000 -0.00000 -0.00000 -0.00037 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=-1.134096D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232988 5.345030 7.761932 2 9 0 -0.190507 7.364957 1.404118 3 9 0 2.984920 10.101591 4.850508 4 8 0 2.750453 5.900376 5.089308 5 1 0 1.807514 5.708604 5.015877 6 7 0 4.881589 6.221706 1.538581 7 7 0 4.823725 8.230828 2.567277 8 7 0 4.701906 7.230225 3.467404 9 7 0 1.897488 7.717778 8.766771 10 7 0 -0.126121 9.166919 15.928871 11 6 0 4.932427 7.573718 1.431011 12 6 0 4.726899 6.044479 2.835256 13 6 0 4.432866 7.515266 4.852069 14 6 0 2.936210 7.293472 5.171724 15 6 0 2.054724 8.057731 4.143423 16 6 0 1.276309 7.346433 3.231456 17 6 0 0.556280 8.057445 2.289046 18 6 0 0.540327 9.448888 2.264294 19 6 0 1.343761 10.158564 3.141664 20 6 0 2.091771 9.443500 4.033641 21 6 0 2.580966 7.822247 6.499323 22 6 0 2.227450 7.106036 7.620355 23 6 0 1.797230 5.503446 9.373219 24 6 0 1.660100 6.849269 9.749259 25 6 0 1.279789 7.324117 11.084756 26 6 0 1.086457 6.437881 12.147346 27 6 0 0.724787 6.907748 13.396091 28 6 0 0.552448 8.280026 13.595321 29 6 0 0.745418 9.175293 12.538751 30 6 0 1.106519 8.695444 11.294968 31 6 0 0.178046 8.769363 14.883568 32 1 0 5.059811 8.087032 0.492431 33 1 0 4.632986 5.108150 3.356888 34 1 0 1.257847 6.267788 3.199757 35 1 0 -0.142547 9.934025 1.572889 36 1 0 2.587619 8.896363 6.618275 37 1 0 1.651087 4.629205 9.985857 38 1 0 1.220069 5.374657 12.011964 39 1 0 0.576744 6.220012 14.215273 40 1 0 0.611341 10.235034 12.697893 41 1 0 1.257341 9.376959 10.471289 42 1 0 4.710497 8.546193 5.035052 43 1 0 5.017466 6.852207 5.486244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097551 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802505 4.447515 4.551040 0.965040 0.000000 6 N 6.820099 5.201082 5.442400 4.153633 4.669561 7 N 6.482607 5.219692 3.477657 4.011247 4.631931 8 N 5.300235 5.311403 3.620187 2.864829 3.618095 9 N 2.598499 7.661127 4.711920 4.189777 4.256064 10 N 9.320468 14.636245 11.544796 11.680800 11.610010 11 C 7.234264 5.127255 4.677165 4.576486 5.108326 12 C 5.566054 5.288922 4.853440 3.001309 3.659335 13 C 4.244608 5.769448 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407840 1.951935 15 C 4.525940 3.608988 2.354272 2.456200 2.518072 16 C 5.044409 2.343300 3.623751 2.777732 2.479682 17 C 6.334116 1.349196 4.078959 4.160386 3.810282 18 C 7.066171 2.369977 3.618088 5.045523 4.813179 19 C 6.731100 3.630053 2.369978 4.889199 4.850761 20 C 5.542342 4.055062 1.377705 3.755267 3.872343 21 C 2.802119 5.818187 2.842038 2.389656 2.695613 22 C 1.766696 6.674965 4.149599 2.851902 2.985376 23 C 1.676672 8.421573 6.558084 4.406595 4.362182 24 C 2.557422 8.563414 6.027479 4.878976 4.871114 25 C 3.983282 9.791741 7.034749 6.335241 6.302354 26 C 4.662694 10.858502 8.382767 7.271430 7.204833 27 C 6.038254 12.035540 9.398714 8.609341 8.534532 28 C 6.742911 12.248052 9.257796 9.101989 9.044018 29 C 6.300935 11.319599 8.061172 8.380897 8.351025 30 C 4.997655 10.063866 6.858331 7.001795 6.988533 31 C 8.164959 13.557425 10.503128 10.525013 10.459194 32 H 8.267717 5.377583 5.230339 5.589801 6.057716 33 H 5.022003 5.672087 5.466395 2.678215 3.331079 34 H 4.755609 2.554570 4.517278 2.435830 1.978159 35 H 8.062648 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103329 2.176103 3.367520 3.652130 37 H 2.407666 9.193588 7.622200 5.176936 5.088249 38 H 4.369171 10.884733 8.760425 7.109262 7.028644 39 H 6.719699 12.885080 10.419443 9.386715 9.295441 40 H 7.134815 11.680310 8.199582 9.014190 8.996264 41 H 4.954690 9.399894 5.924762 6.578885 6.597048 42 H 4.880714 6.212797 2.330436 3.293185 4.059507 43 H 3.899187 6.636991 3.885086 2.490561 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961773 6.874577 6.015460 0.000000 10 N 15.518759 14.279686 13.503658 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781472 14.308885 13 C 3.585227 2.425917 1.439071 4.668410 12.091645 14 C 4.258276 3.350297 2.454870 3.766078 11.340365 15 C 4.259972 3.190857 2.854705 4.638495 12.036742 16 C 4.138706 3.715838 3.435679 5.582425 12.903694 17 C 4.758302 4.280018 4.388512 6.623831 13.701876 18 C 5.457831 4.463515 4.867101 6.864462 13.683724 19 C 5.530367 4.019482 4.467484 6.156775 12.909553 20 C 4.938458 3.329320 3.468720 5.041665 12.103389 21 C 5.697680 4.545095 3.747187 2.370522 9.902163 22 C 6.694362 5.791321 4.835841 1.340661 8.877948 23 C 8.450487 7.932158 6.804232 2.298064 7.752218 24 C 8.842345 7.968569 6.989951 1.332645 6.837375 25 C 10.262443 9.269793 8.351273 2.430962 5.370098 26 C 11.269236 10.438370 9.436137 3.704618 4.818498 27 C 12.583728 11.653971 10.700481 4.843757 3.498982 28 C 12.974711 11.826410 10.995216 5.043823 2.586985 29 C 12.117563 10.814569 10.085952 4.204693 3.500366 30 C 10.749773 9.497688 8.737530 2.823693 4.818168 31 C 14.377155 13.174346 12.375907 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865739 16.320040 33 H 2.146638 3.226606 2.126069 6.599996 14.041989 34 H 3.986620 4.119349 3.586009 5.788200 13.128239 35 H 6.246954 5.343552 5.862461 7.799066 14.376471 36 H 6.182183 4.674793 4.144178 2.545855 9.701793 37 H 9.183065 8.835873 7.652649 3.329590 7.685618 38 H 11.127263 10.504578 9.411473 4.059604 5.615660 39 H 13.387690 12.560097 11.556565 5.802917 3.480617 40 H 12.604446 11.153044 10.533922 4.841949 3.481945 41 H 10.143179 8.746778 8.094931 2.463341 5.634118 42 H 4.202122 2.490420 2.046795 4.746052 11.935386 43 H 4.000006 3.233961 2.078026 4.609266 11.868565 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249276 3.197754 1.546399 0.000000 15 C 3.984046 3.592354 2.540080 1.555157 0.000000 16 C 4.081722 3.709263 3.552287 2.553961 1.394116 17 C 4.485629 4.663093 4.678778 3.815436 2.384124 18 C 4.847799 5.426175 5.058392 4.340417 2.785649 19 C 4.741970 5.335279 4.410792 3.855618 2.433616 20 C 4.282416 4.464680 3.141439 2.575060 1.390604 21 C 5.592756 4.603355 2.497442 1.472522 2.425417 22 C 6.770790 5.501938 3.562968 2.556026 3.608963 23 C 8.786020 7.184751 5.606675 4.706807 5.825928 24 C 8.968065 7.606338 5.666944 4.772798 5.748173 25 C 10.324672 9.031849 6.987476 6.140734 7.022878 26 C 11.442091 10.006129 8.098166 7.267251 8.223396 27 C 12.700822 11.326666 9.333769 8.525221 9.418230 28 C 12.948108 11.755965 9.596195 8.809801 9.573119 29 C 11.978229 10.945867 8.685508 7.912895 8.569991 30 C 10.639242 9.576090 7.346316 6.542737 7.242262 31 C 14.317995 13.163544 10.968466 10.203218 10.926072 32 H 1.077335 3.125969 4.441443 5.199538 4.728758 33 H 3.142880 1.075933 2.840743 3.308823 3.995761 34 H 4.282108 3.495289 3.790393 2.785244 2.174722 35 H 5.598798 6.358745 6.126812 5.422442 3.867315 36 H 5.844246 5.198172 2.903765 2.187073 2.666865 37 H 9.624071 7.911683 6.513327 5.650287 6.786144 38 H 11.426899 9.846750 8.134394 7.308616 8.355205 39 H 13.573571 12.114429 10.208671 9.407719 10.344264 40 H 12.357062 11.479119 9.141015 8.408390 8.944437 41 H 9.923938 9.025090 6.717552 5.936743 6.512915 42 H 3.739528 3.331358 1.083224 2.176254 2.843717 43 H 4.119797 2.786502 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550702 4.677724 4.974499 4.273515 2.991215 22 C 4.497210 5.667526 6.084631 5.491585 4.283301 23 C 6.433445 7.632062 8.226976 7.791536 6.642430 24 C 6.547993 7.637596 8.002287 7.396743 6.291634 25 C 7.853332 8.855831 9.102857 8.433913 7.407383 26 C 8.964073 10.004507 10.345972 9.747410 8.710719 27 C 10.189034 11.167661 11.419646 10.775166 9.795619 28 C 10.430976 11.308466 11.391161 10.650541 9.754430 29 C 9.500121 10.312216 10.280145 9.467316 8.615190 30 C 8.177339 9.045244 9.079720 8.286940 7.365947 31 C 11.789937 12.620296 12.642748 11.881123 11.038013 32 H 4.729232 4.848761 5.041814 5.011857 4.815541 33 H 4.036450 5.143750 6.065116 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948716 4.855135 4.842916 3.902199 2.688039 37 H 7.290111 8.496607 9.169823 8.804046 7.668150 38 H 8.999354 10.108071 10.586711 10.078853 8.998276 39 H 11.063564 12.066958 12.379534 11.778171 10.786650 40 H 9.919658 10.634332 10.463414 9.584560 8.825387 41 H 7.519213 8.317554 8.238571 7.371688 6.491842 42 H 4.060299 5.003693 5.087463 4.185639 2.943758 43 H 4.395974 5.619329 6.096596 5.470390 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792430 3.598290 2.551851 1.467538 0.000000 26 C 6.004181 4.716136 3.012332 2.499826 1.397100 27 C 7.200494 5.971301 4.393825 3.765318 2.413226 28 C 7.394432 6.315386 5.204327 4.250429 2.783114 29 C 6.455591 5.537947 4.960782 3.745437 2.413816 30 C 5.092610 4.157581 3.789334 2.470634 1.398124 31 C 8.773062 7.727935 6.606960 5.678414 4.211122 32 H 6.503655 7.732524 9.807536 9.938760 11.272442 33 H 4.631631 5.287278 6.662884 7.261677 8.710590 34 H 3.879964 4.602660 6.243940 6.587556 7.955471 35 H 6.012228 7.084226 9.178121 8.922907 9.965454 36 H 1.080704 2.083065 4.441432 3.854082 4.912416 37 H 4.818310 3.473108 1.077488 2.232654 2.933937 38 H 6.183198 4.826874 2.704195 2.736410 2.159553 39 H 8.131417 6.855859 5.044654 4.638417 3.393148 40 H 6.937091 6.179306 5.903195 4.610612 3.394477 41 H 4.466053 3.771741 4.062184 2.659465 2.142663 42 H 2.683857 3.863078 6.046911 5.865852 7.061313 43 H 2.811376 3.521796 5.224716 5.426344 6.748056 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423538 13.663366 13.857824 12.841812 11.519266 33 H 9.571740 10.922370 11.468962 10.768540 9.397753 34 H 8.950847 10.230295 10.611995 9.794538 8.452742 35 H 11.205026 12.235143 12.155558 11.027886 9.879932 36 H 6.234441 7.305034 7.293899 6.206734 4.909734 37 H 2.874395 4.204698 5.250117 5.291920 4.306347 38 H 1.080104 2.124024 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256111 9.406240 9.520421 8.510177 7.224782 43 H 7.745630 8.999770 9.366545 8.566503 7.241153 31 32 33 34 35 31 C 0.000000 32 H 15.211905 0.000000 33 H 12.888574 4.154640 0.000000 34 H 11.997304 5.009410 3.572256 0.000000 35 H 13.365380 5.625238 7.019789 4.248423 0.000000 36 H 8.610299 6.655277 5.400994 4.512645 5.829791 37 H 6.580147 10.663072 7.284528 6.992192 10.106249 38 H 4.566832 12.441874 9.307490 8.857432 11.472525 39 H 2.665477 14.556787 11.644478 11.036656 13.196255 40 H 2.667042 13.167236 11.389159 10.313660 11.154580 41 H 4.582822 10.756407 8.957255 7.908358 9.025050 42 H 10.843716 4.579111 3.826537 4.525509 6.120840 43 H 10.742680 5.144391 2.779158 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585171 2.201495 0.000000 39 H 8.301859 4.644657 2.446030 0.000000 40 H 6.531422 6.313598 4.946141 4.292323 0.000000 41 H 4.104428 4.788720 4.288762 4.944385 2.472119 42 H 2.671296 7.015216 8.421343 10.333222 8.852931 43 H 3.371087 6.043241 7.693399 9.814053 9.103039 41 42 43 41 H 0.000000 42 H 6.493622 0.000000 43 H 6.735249 1.779717 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): 0.3356620 0.0584122 0.0556087 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 2821.9891766311 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 = 2821.9539865078 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 25. Iteration 1 A*A^-1 deviation from orthogonality is 1.61D-15 for 2325 1622. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1491. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 2105 1785. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.54D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001202 -0.000000260 -0.000000591 2 9 -0.000001742 0.000002890 0.000000625 3 9 0.000001003 -0.000000042 0.000000363 4 8 -0.000001624 0.000000068 -0.000000591 5 1 -0.000001760 0.000000704 -0.000000363 6 7 -0.000002440 -0.000000431 -0.000001123 7 7 -0.000000843 -0.000000633 -0.000000617 8 7 -0.000001228 -0.000000791 -0.000000823 9 7 0.000000623 -0.000000286 0.000000114 10 7 0.000003632 -0.000000755 0.000001069 11 6 -0.000001598 -0.000000424 -0.000000804 12 6 -0.000002182 -0.000000651 -0.000001130 13 6 -0.000000642 -0.000000953 -0.000000669 14 6 -0.000000694 -0.000000085 -0.000000291 15 6 -0.000000506 0.000000800 0.000000136 16 6 -0.000001227 0.000001486 0.000000193 17 6 -0.000001037 0.000002172 0.000000585 18 6 -0.000000140 0.000002213 0.000000932 19 6 0.000000593 0.000001434 0.000000903 20 6 0.000000381 0.000000788 0.000000495 21 6 0.000000034 -0.000000161 -0.000000061 22 6 -0.000000105 -0.000000215 -0.000000151 23 6 -0.000000640 -0.000000371 -0.000000400 24 6 0.000000344 -0.000000382 -0.000000028 25 6 0.000001039 -0.000000470 0.000000188 26 6 0.000000777 -0.000000602 0.000000031 27 6 0.000001442 -0.000000662 0.000000251 28 6 0.000002382 -0.000000609 0.000000644 29 6 0.000002649 -0.000000494 0.000000822 30 6 0.000001978 -0.000000402 0.000000591 31 6 0.000003087 -0.000000714 0.000000824 32 1 -0.000001537 -0.000000279 -0.000000717 33 1 -0.000002634 -0.000000711 -0.000001333 34 1 -0.000001930 0.000001503 -0.000000066 35 1 -0.000000036 0.000002820 0.000001244 36 1 0.000000761 -0.000000203 0.000000201 37 1 -0.000001023 -0.000000437 -0.000000585 38 1 0.000000051 -0.000000658 -0.000000276 39 1 0.000001237 -0.000000788 0.000000118 40 1 0.000003386 -0.000000440 0.000001103 41 1 0.000002185 -0.000000297 0.000000702 42 1 0.000000075 -0.000001181 -0.000000501 43 1 -0.000000891 -0.000001491 -0.000001012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003632 RMS 0.000001160 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 0.000000008 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 21 22 23 24 113 DE= 1.05D-11 DEPred=-1.13D-11 R=-9.22D-01 Trust test=-9.22D-01 RLast= 8.37D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00086 0.00337 0.00517 0.00620 0.00961 Eigenvalues --- 0.01174 0.01344 0.01523 0.01620 0.01839 Eigenvalues --- 0.01871 0.01884 0.01971 0.02087 0.02119 Eigenvalues --- 0.02119 0.02137 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02287 Eigenvalues --- 0.02328 0.02387 0.02478 0.02504 0.02516 Eigenvalues --- 0.02722 0.02930 0.03928 0.04745 0.05430 Eigenvalues --- 0.05554 0.06402 0.06593 0.07183 0.07354 Eigenvalues --- 0.07944 0.08364 0.09126 0.11857 0.12709 Eigenvalues --- 0.14252 0.15801 0.15869 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16084 0.16098 Eigenvalues --- 0.16142 0.16748 0.20157 0.21409 0.22085 Eigenvalues --- 0.22721 0.23004 0.23182 0.23731 0.23820 Eigenvalues --- 0.24007 0.24379 0.24805 0.24922 0.25036 Eigenvalues --- 0.25187 0.25728 0.25876 0.26021 0.27135 Eigenvalues --- 0.28506 0.29877 0.33121 0.34238 0.34733 Eigenvalues --- 0.34949 0.35362 0.35519 0.35801 0.35871 Eigenvalues --- 0.35889 0.35945 0.35978 0.36108 0.36337 Eigenvalues --- 0.36457 0.36527 0.36840 0.38014 0.40988 Eigenvalues --- 0.41089 0.41395 0.42058 0.42510 0.42971 Eigenvalues --- 0.44022 0.45214 0.45554 0.46212 0.46378 Eigenvalues --- 0.46633 0.47177 0.47478 0.47845 0.49776 Eigenvalues --- 0.50315 0.52086 0.52480 0.52662 0.53449 Eigenvalues --- 0.54023 0.54754 0.55155 0.57043 0.57688 Eigenvalues --- 0.60913 0.67173 1.28849 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-1.35564815D-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= 8.62780652D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001902 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 3.33857 0.00000 0.00000 0.00000 0.00000 3.33857 R2 3.16845 0.00000 0.00000 0.00000 0.00000 3.16845 R3 2.54961 0.00000 0.00000 -0.00000 -0.00000 2.54961 R4 2.60348 -0.00000 0.00000 -0.00000 -0.00000 2.60348 R5 1.82366 -0.00000 0.00000 -0.00000 -0.00000 1.82366 R6 2.66043 0.00000 0.00000 0.00000 0.00000 2.66043 R7 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R8 2.49036 -0.00000 0.00000 -0.00000 -0.00000 2.49036 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48893 0.00000 0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 0.00000 0.00000 0.00000 0.00000 2.53972 R12 2.71945 0.00000 0.00000 -0.00000 -0.00000 2.71945 R13 2.53348 0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.51833 0.00000 0.00000 -0.00000 -0.00000 2.51833 R15 2.19015 0.00000 0.00000 0.00000 0.00000 2.19015 R16 2.03587 0.00000 0.00000 -0.00000 -0.00000 2.03587 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92227 -0.00000 0.00000 0.00000 0.00000 2.92227 R19 2.04700 -0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05588 -0.00000 0.00000 0.00000 0.00000 2.05588 R21 2.93882 0.00000 0.00000 0.00000 0.00000 2.93882 R22 2.78266 0.00000 0.00000 0.00000 0.00000 2.78266 R23 2.63450 0.00000 0.00000 -0.00000 -0.00000 2.63450 R24 2.62786 -0.00000 0.00000 -0.00000 -0.00000 2.62786 R25 2.61310 -0.00000 0.00000 0.00000 0.00000 2.61310 R26 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R27 2.63003 0.00000 0.00000 -0.00000 -0.00000 2.63003 R28 2.61775 0.00000 0.00000 0.00000 0.00000 2.61775 R29 2.05252 0.00000 0.00000 0.00000 0.00000 2.05252 R30 2.58171 -0.00000 0.00000 -0.00000 -0.00000 2.58171 R31 2.60113 -0.00000 0.00000 -0.00000 -0.00000 2.60113 R32 2.04223 -0.00000 0.00000 -0.00000 -0.00000 2.04223 R33 2.65333 0.00000 0.00000 -0.00000 -0.00000 2.65333 R34 2.03616 0.00000 0.00000 0.00000 0.00000 2.03616 R35 2.77325 -0.00000 0.00000 -0.00000 -0.00000 2.77325 R36 2.64014 -0.00000 0.00000 -0.00000 -0.00000 2.64014 R37 2.64207 0.00000 0.00000 -0.00000 -0.00000 2.64207 R38 2.61230 -0.00000 0.00000 0.00000 0.00000 2.61230 R39 2.04110 0.00000 0.00000 0.00000 0.00000 2.04110 R40 2.64058 -0.00000 0.00000 -0.00000 -0.00000 2.64058 R41 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R42 2.64229 -0.00000 0.00000 -0.00000 -0.00000 2.64229 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R45 2.04086 -0.00000 0.00000 -0.00000 -0.00000 2.04086 R46 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 A1 1.55281 0.00000 0.00000 -0.00000 -0.00000 1.55281 A2 1.90712 -0.00000 0.00000 -0.00000 -0.00000 1.90712 A3 1.78887 0.00000 0.00000 0.00000 0.00000 1.78887 A4 1.78510 -0.00000 0.00000 -0.00000 -0.00000 1.78510 A5 1.91589 0.00000 0.00000 0.00000 0.00000 1.91589 A6 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A7 2.25339 -0.00000 0.00000 0.00000 0.00000 2.25339 A8 1.95723 0.00000 0.00000 -0.00000 -0.00000 1.95723 A9 2.01034 0.00000 0.00000 0.00000 0.00000 2.01034 A10 2.15090 -0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 -0.00000 0.00000 -0.00000 -0.00000 2.12192 A12 1.92446 0.00000 0.00000 -0.00000 -0.00000 1.92446 A13 2.21970 0.00000 0.00000 0.00000 0.00000 2.21970 A14 2.13902 -0.00000 0.00000 -0.00000 -0.00000 2.13902 A15 1.92989 -0.00000 0.00000 0.00000 0.00000 1.92989 A16 1.87877 0.00000 0.00000 -0.00000 -0.00000 1.87877 A17 1.91740 -0.00000 0.00000 0.00000 0.00000 1.91740 A18 1.92798 0.00000 0.00000 -0.00000 -0.00000 1.92798 A19 1.88826 -0.00000 0.00000 0.00000 0.00000 1.88826 A20 1.92181 0.00000 0.00000 0.00000 0.00000 1.92181 A21 1.83125 -0.00000 0.00000 -0.00000 -0.00000 1.83125 A22 1.95281 0.00000 0.00000 0.00000 0.00000 1.95281 A23 1.95658 -0.00000 0.00000 -0.00000 -0.00000 1.95658 A24 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A25 1.94803 0.00000 0.00000 -0.00000 -0.00000 1.94803 A26 1.85764 -0.00000 0.00000 0.00000 0.00000 1.85764 A27 2.09242 0.00000 0.00000 -0.00000 -0.00000 2.09242 A28 2.12566 -0.00000 0.00000 -0.00000 -0.00000 2.12566 A29 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 A30 2.06487 -0.00000 0.00000 0.00000 0.00000 2.06487 A31 2.13967 0.00000 0.00000 -0.00000 -0.00000 2.13967 A32 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A33 2.06157 0.00000 0.00000 0.00000 0.00000 2.06157 A34 2.08879 0.00000 0.00000 0.00000 0.00000 2.08879 A35 2.13195 -0.00000 0.00000 -0.00000 -0.00000 2.13195 A36 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A37 2.05453 0.00000 0.00000 0.00000 0.00000 2.05453 A38 2.14004 0.00000 0.00000 0.00000 0.00000 2.14004 A39 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 A40 2.03362 -0.00000 0.00000 0.00000 0.00000 2.03362 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.16342 -0.00000 0.00000 -0.00000 -0.00000 2.16342 A43 2.22609 -0.00000 0.00000 -0.00000 -0.00000 2.22609 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01429 0.00000 0.00000 0.00000 0.00000 2.01429 A46 1.96825 -0.00000 0.00000 0.00000 0.00000 1.96825 A47 2.19335 -0.00000 0.00000 -0.00000 -0.00000 2.19335 A48 2.12024 0.00000 0.00000 -0.00000 -0.00000 2.12024 A49 1.95338 -0.00000 0.00000 -0.00000 -0.00000 1.95338 A50 2.10018 -0.00000 0.00000 0.00000 0.00000 2.10018 A51 2.22961 0.00000 0.00000 -0.00000 -0.00000 2.22961 A52 1.99306 -0.00000 0.00000 0.00000 0.00000 1.99306 A53 2.10157 0.00000 0.00000 0.00000 0.00000 2.10157 A54 2.18851 -0.00000 0.00000 -0.00000 -0.00000 2.18851 A55 2.12087 0.00000 0.00000 -0.00000 -0.00000 2.12087 A56 2.07865 0.00000 0.00000 0.00000 0.00000 2.07865 A57 2.08366 -0.00000 0.00000 0.00000 0.00000 2.08366 A58 2.10324 -0.00000 0.00000 -0.00000 -0.00000 2.10324 A59 2.10828 0.00000 0.00000 -0.00000 -0.00000 2.10828 A60 2.07165 0.00000 0.00000 0.00000 0.00000 2.07166 A61 2.08848 0.00000 0.00000 -0.00000 -0.00000 2.08848 A62 2.09983 -0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09488 0.00000 0.00000 -0.00000 -0.00000 2.09488 A64 2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A65 2.09150 -0.00000 0.00000 -0.00000 -0.00000 2.09150 A66 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A67 2.08761 0.00000 0.00000 -0.00000 -0.00000 2.08761 A68 2.09416 0.00000 0.00000 0.00000 0.00000 2.09416 A69 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A70 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A71 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A73 3.14200 -0.00000 0.00000 0.00000 0.00000 3.14200 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00594 -0.00000 0.00000 -0.00000 -0.00000 -0.00594 D2 3.08046 -0.00000 0.00000 -0.00000 -0.00000 3.08046 D3 0.00231 0.00000 0.00000 -0.00000 -0.00000 0.00231 D4 3.13792 0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.84931 0.00000 0.00000 -0.00000 -0.00000 -2.84931 D6 -0.76889 -0.00000 0.00000 -0.00000 -0.00000 -0.76889 D7 1.31659 0.00000 0.00000 0.00000 0.00000 1.31659 D8 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D9 3.13666 -0.00000 0.00000 -0.00000 -0.00000 3.13666 D10 -0.01124 -0.00000 0.00000 0.00000 0.00000 -0.01124 D11 3.13337 -0.00000 0.00000 -0.00000 -0.00000 3.13337 D12 -0.01275 -0.00000 0.00000 0.00000 0.00000 -0.01275 D13 -3.04142 -0.00000 0.00000 -0.00000 -0.00000 -3.04142 D14 0.00595 0.00000 0.00000 -0.00000 -0.00000 0.00595 D15 -3.12773 0.00000 0.00000 -0.00000 -0.00000 -3.12773 D16 0.01589 0.00000 0.00000 -0.00000 -0.00000 0.01588 D17 -3.12856 0.00000 0.00000 0.00000 0.00000 -3.12856 D18 3.03232 0.00000 0.00000 0.00000 0.00000 3.03233 D19 -0.11212 0.00000 0.00000 0.00000 0.00000 -0.11212 D20 1.76021 0.00000 0.00000 0.00000 0.00000 1.76021 D21 -0.34729 0.00000 0.00000 0.00000 0.00000 -0.34728 D22 -2.43999 -0.00000 0.00000 0.00000 0.00000 -2.43999 D23 -1.24429 0.00000 0.00000 0.00000 0.00000 -1.24429 D24 2.93140 0.00000 0.00000 0.00000 0.00000 2.93140 D25 0.83869 -0.00000 0.00000 0.00000 0.00000 0.83870 D26 0.00804 0.00000 0.00000 0.00000 0.00000 0.00804 D27 -3.08098 0.00000 0.00000 0.00000 0.00000 -3.08098 D28 -0.00635 -0.00000 0.00000 -0.00000 -0.00000 -0.00635 D29 -3.13879 -0.00000 0.00000 0.00000 0.00000 -3.13879 D30 1.21141 -0.00000 0.00000 -0.00000 -0.00000 1.21141 D31 -0.89141 -0.00000 0.00000 -0.00000 -0.00000 -0.89141 D32 -2.94889 -0.00000 0.00000 -0.00000 -0.00000 -2.94889 D33 -2.99383 0.00000 0.00000 -0.00000 -0.00000 -2.99383 D34 1.18653 -0.00000 0.00000 -0.00000 -0.00000 1.18653 D35 -0.87095 0.00000 0.00000 -0.00000 -0.00000 -0.87095 D36 -0.88908 0.00000 0.00000 -0.00000 -0.00000 -0.88908 D37 -2.99190 -0.00000 0.00000 -0.00000 -0.00000 -2.99190 D38 1.23380 0.00000 0.00000 -0.00000 -0.00000 1.23380 D39 -0.06905 0.00000 0.00000 -0.00000 -0.00000 -0.06905 D40 -3.12420 0.00000 0.00000 -0.00000 -0.00000 -3.12420 D41 1.95869 0.00000 0.00000 -0.00000 -0.00000 1.95869 D42 -1.09646 0.00000 0.00000 -0.00000 -0.00000 -1.09646 D43 -2.21183 -0.00000 0.00000 -0.00000 -0.00000 -2.21183 D44 1.01621 0.00000 0.00000 -0.00000 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0.00003 0.06313 D82 -3.07744 0.00000 0.00000 0.00003 0.00003 -3.07741 D83 -3.13849 -0.00000 0.00000 -0.00000 -0.00000 -3.13849 D84 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D85 0.00205 -0.00000 0.00000 0.00000 0.00000 0.00205 D86 -3.13503 0.00000 0.00000 0.00000 0.00000 -3.13503 D87 3.13865 -0.00000 0.00000 0.00000 0.00000 3.13865 D88 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D89 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D90 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D91 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D94 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D97 3.13939 -0.00000 0.00000 -0.00000 -0.00000 3.13939 D98 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D106 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 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=-1.784662D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232976 5.345030 7.761930 2 9 0 -0.190502 7.364971 1.404110 3 9 0 2.984927 10.101590 4.850510 4 8 0 2.750443 5.900376 5.089307 5 1 0 1.807504 5.708608 5.015874 6 7 0 4.881588 6.221699 1.538583 7 7 0 4.823730 8.230820 2.567280 8 7 0 4.701905 7.230218 3.467407 9 7 0 1.897485 7.717779 8.766771 10 7 0 -0.126113 9.166917 15.928875 11 6 0 4.932432 7.573711 1.431015 12 6 0 4.726894 6.044472 2.835258 13 6 0 4.432864 7.515259 4.852071 14 6 0 2.936206 7.293471 5.171723 15 6 0 2.054725 8.057735 4.143422 16 6 0 1.276309 7.346441 3.231452 17 6 0 0.556286 8.057456 2.289041 18 6 0 0.540338 9.448898 2.264290 19 6 0 1.343772 10.158571 3.141662 20 6 0 2.091777 9.443504 4.033640 21 6 0 2.580962 7.822246 6.499323 22 6 0 2.227444 7.106036 7.620354 23 6 0 1.797220 5.503446 9.373218 24 6 0 1.660095 6.849270 9.749258 25 6 0 1.279788 7.324117 11.084756 26 6 0 1.086489 6.437883 12.147355 27 6 0 0.724822 6.907750 13.396100 28 6 0 0.552451 8.280025 13.595323 29 6 0 0.745387 9.175289 12.538745 30 6 0 1.106487 8.695441 11.294961 31 6 0 0.178051 8.769361 14.883571 32 1 0 5.059821 8.087024 0.492435 33 1 0 4.632975 5.108143 3.356890 34 1 0 1.257844 6.267795 3.199752 35 1 0 -0.142532 9.934039 1.572883 36 1 0 2.587618 8.896363 6.618275 37 1 0 1.651073 4.629206 9.985855 38 1 0 1.220129 5.374662 12.011978 39 1 0 0.576806 6.220016 14.215289 40 1 0 0.611285 10.235028 12.697881 41 1 0 1.257282 9.376954 10.471276 42 1 0 4.710498 8.546186 5.035056 43 1 0 5.017460 6.852199 5.486248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097554 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802506 4.447516 4.551040 0.965040 0.000000 6 N 6.820098 5.201081 5.442401 4.153633 4.669562 7 N 6.482606 5.219692 3.477659 4.011248 4.631932 8 N 5.300233 5.311402 3.620188 2.864829 3.618095 9 N 2.598499 7.661132 4.711920 4.189777 4.256066 10 N 9.320467 14.636254 11.544798 11.680800 11.610011 11 C 7.234263 5.127255 4.677167 4.576486 5.108326 12 C 5.566052 5.288920 4.853441 3.001309 3.659334 13 C 4.244606 5.769448 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407841 1.951935 15 C 4.525941 3.608988 2.354272 2.456200 2.518072 16 C 5.044411 2.343300 3.623751 2.777732 2.479682 17 C 6.334119 1.349196 4.078959 4.160386 3.810282 18 C 7.066173 2.369977 3.618088 5.045523 4.813179 19 C 6.731102 3.630053 2.369978 4.889199 4.850761 20 C 5.542343 4.055062 1.377704 3.755267 3.872343 21 C 2.802119 5.818188 2.842038 2.389656 2.695613 22 C 1.766697 6.674968 4.149598 2.851902 2.985377 23 C 1.676672 8.421579 6.558084 4.406595 4.362183 24 C 2.557422 8.563419 6.027479 4.878976 4.871116 25 C 3.983281 9.791748 7.034749 6.335241 6.302356 26 C 4.662694 10.858522 8.382766 7.271430 7.204840 27 C 6.038253 12.035560 9.398713 8.609342 8.534538 28 C 6.742910 12.248060 9.257796 9.101989 9.044019 29 C 6.300935 11.319595 8.061174 8.380897 8.351022 30 C 4.997654 10.063859 6.858334 7.001795 6.988529 31 C 8.164958 13.557434 10.503129 10.525013 10.459196 32 H 8.267717 5.377583 5.230342 5.589802 6.057716 33 H 5.022000 5.672085 5.466395 2.678214 3.331077 34 H 4.755612 2.554570 4.517278 2.435830 1.978159 35 H 8.062651 2.575053 4.533422 6.083172 5.788877 36 H 3.747757 6.103329 2.176102 3.367520 3.652130 37 H 2.407667 9.193593 7.622200 5.176937 5.088251 38 H 4.369170 10.884763 8.760421 7.109262 7.028656 39 H 6.719698 12.885107 10.419441 9.386715 9.295450 40 H 7.134815 11.680298 8.199586 9.014189 8.996258 41 H 4.954690 9.399875 5.924767 6.578884 6.597039 42 H 4.880713 6.212796 2.330436 3.293185 4.059507 43 H 3.899184 6.636991 3.885086 2.490561 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961772 6.874577 6.015459 0.000000 10 N 15.518758 14.279686 13.503656 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781471 14.308883 13 C 3.585227 2.425917 1.439071 4.668408 12.091642 14 C 4.258276 3.350298 2.454870 3.766078 11.340366 15 C 4.259972 3.190858 2.854705 4.638497 12.036745 16 C 4.138706 3.715838 3.435679 5.582428 12.903699 17 C 4.758301 4.280018 4.388511 6.623835 13.701884 18 C 5.457831 4.463515 4.867101 6.864465 13.683733 19 C 5.530367 4.019483 4.467484 6.156778 12.909560 20 C 4.938459 3.329321 3.468720 5.041666 12.103393 21 C 5.697681 4.545096 3.747187 2.370522 9.902164 22 C 6.694361 5.791321 4.835841 1.340661 8.877948 23 C 8.450486 7.932157 6.804229 2.298064 7.752217 24 C 8.842343 7.968568 6.989949 1.332645 6.837374 25 C 10.262442 9.269792 8.351271 2.430962 5.370098 26 C 11.269230 10.438363 9.436128 3.704618 4.818498 27 C 12.583723 11.653965 10.700473 4.843756 3.498982 28 C 12.974710 11.826410 10.995214 5.043823 2.586985 29 C 12.117566 10.814574 10.085956 4.204694 3.500366 30 C 10.749777 9.497694 8.737535 2.823694 4.818168 31 C 14.377153 13.174346 12.375905 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865740 16.320041 33 H 2.146638 3.226606 2.126069 6.599994 14.041986 34 H 3.986619 4.119349 3.586008 5.788203 13.128244 35 H 6.246953 5.343552 5.862460 7.799071 14.376482 36 H 6.182183 4.674794 4.144179 2.545855 9.701794 37 H 9.183064 8.835872 7.652647 3.329589 7.685616 38 H 11.127252 10.504565 9.411458 4.059603 5.615661 39 H 13.387681 12.560088 11.556553 5.802916 3.480617 40 H 12.604452 11.153054 10.533931 4.841950 3.481944 41 H 10.143186 8.746789 8.094942 2.463343 5.634118 42 H 4.202122 2.490420 2.046795 4.746051 11.935384 43 H 4.000006 3.233960 2.078026 4.609263 11.868560 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513405 0.000000 14 C 4.249277 3.197754 1.546400 0.000000 15 C 3.984047 3.592354 2.540080 1.555157 0.000000 16 C 4.081723 3.709262 3.552287 2.553961 1.394116 17 C 4.485630 4.663092 4.678777 3.815436 2.384124 18 C 4.847800 5.426174 5.058392 4.340417 2.785649 19 C 4.741971 5.335279 4.410791 3.855618 2.433616 20 C 4.282418 4.464681 3.141439 2.575060 1.390604 21 C 5.592756 4.603354 2.497442 1.472522 2.425418 22 C 6.770790 5.501937 3.562967 2.556026 3.608964 23 C 8.786019 7.184748 5.606672 4.706807 5.825930 24 C 8.968064 7.606336 5.666942 4.772798 5.748175 25 C 10.324671 9.031846 6.987474 6.140734 7.022880 26 C 11.442085 10.006121 8.098156 7.267249 8.223402 27 C 12.700817 11.326659 9.333760 8.525220 9.418236 28 C 12.948108 11.755962 9.596193 8.809801 9.573122 29 C 11.978233 10.945870 8.685513 7.912897 8.569991 30 C 10.639247 9.576093 7.346322 6.542739 7.242261 31 C 14.317995 13.163542 10.968464 10.203218 10.926076 32 H 1.077335 3.125969 4.441443 5.199539 4.728759 33 H 3.142880 1.075933 2.840743 3.308822 3.995760 34 H 4.282108 3.495288 3.790392 2.785244 2.174722 35 H 5.598797 6.358744 6.126811 5.422442 3.867315 36 H 5.844247 5.198172 2.903766 2.187073 2.666865 37 H 9.624070 7.911681 6.513325 5.650287 6.786146 38 H 11.426889 9.846737 8.134377 7.308613 8.355214 39 H 13.573563 12.114419 10.208657 9.407718 10.344272 40 H 12.357070 11.479125 9.141025 8.408392 8.944434 41 H 9.923947 9.025099 6.717566 5.936745 6.512910 42 H 3.739528 3.331359 1.083224 2.176254 2.843717 43 H 4.119796 2.786503 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550703 4.677725 4.974500 4.273516 2.991215 22 C 4.497212 5.667528 6.084633 5.491587 4.283302 23 C 6.433448 7.632067 8.226980 7.791539 6.642432 24 C 6.547997 7.637601 8.002292 7.396746 6.291636 25 C 7.853336 8.855837 9.102863 8.433918 7.407386 26 C 8.964085 10.004523 10.345988 9.747421 8.710724 27 C 10.189046 11.167676 11.419662 10.775177 9.795625 28 C 10.430981 11.308473 11.391169 10.650547 9.754434 29 C 9.500119 10.312213 10.280143 9.467316 8.615191 30 C 8.177335 9.045239 9.079716 8.286938 7.365947 31 C 11.789943 12.620304 12.642757 11.881130 11.038017 32 H 4.729232 4.848762 5.041814 5.011858 4.815543 33 H 4.036449 5.143748 6.065114 6.030920 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948716 4.855136 4.842916 3.902199 2.688040 37 H 7.290115 8.496612 9.169828 8.804050 7.668151 38 H 8.999372 10.108094 10.586734 10.078867 8.998284 39 H 11.063580 12.066980 12.379556 11.778186 10.786657 40 H 9.919650 10.634322 10.463406 9.584556 8.825386 41 H 7.519201 8.317538 8.238556 7.371679 6.491838 42 H 4.060299 5.003692 5.087462 4.185638 2.943757 43 H 4.395974 5.619329 6.096596 5.470389 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792431 3.598290 2.551850 1.467538 0.000000 26 C 6.004180 4.716136 3.012332 2.499826 1.397100 27 C 7.200493 5.971301 4.393824 3.765317 2.413226 28 C 7.394433 6.315386 5.204326 4.250429 2.783114 29 C 6.455593 5.537948 4.960781 3.745437 2.413816 30 C 5.092612 4.157582 3.789333 2.470633 1.398124 31 C 8.773063 7.727935 6.606959 5.678413 4.211122 32 H 6.503656 7.732524 9.807535 9.938760 11.272442 33 H 4.631630 5.287276 6.662880 7.261674 8.710587 34 H 3.879965 4.602662 6.243944 6.587560 7.955475 35 H 6.012229 7.084229 9.178127 8.922913 9.965461 36 H 1.080704 2.083065 4.441432 3.854081 4.912416 37 H 4.818310 3.473108 1.077488 2.232654 2.933936 38 H 6.183195 4.826872 2.704196 2.736410 2.159553 39 H 8.131416 6.855859 5.044654 4.638417 3.393148 40 H 6.937094 6.179307 5.903193 4.610611 3.394477 41 H 4.466056 3.771742 4.062183 2.659465 2.142663 42 H 2.683857 3.863077 6.046908 5.865849 7.061310 43 H 2.811376 3.521794 5.224712 5.426340 6.748052 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423533 13.663363 13.857824 12.841816 11.519270 33 H 9.571731 10.922362 11.468959 10.768542 9.397755 34 H 8.950859 10.230306 10.611999 9.794535 8.452738 35 H 11.205046 12.235162 12.155568 11.027884 9.879928 36 H 6.234439 7.305033 7.293900 6.206737 4.909737 37 H 2.874395 4.204696 5.250114 5.291917 4.306344 38 H 1.080104 2.124025 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256099 9.406230 9.520418 8.510184 7.224790 43 H 7.745614 8.999755 9.366541 8.566509 7.241161 31 32 33 34 35 31 C 0.000000 32 H 15.211905 0.000000 33 H 12.888571 4.154640 0.000000 34 H 11.997308 5.009410 3.572254 0.000000 35 H 13.365391 5.625238 7.019788 4.248423 0.000000 36 H 8.610300 6.655278 5.400993 4.512645 5.829792 37 H 6.580144 10.663072 7.284525 6.992196 10.106254 38 H 4.566832 12.441865 9.307476 8.857450 11.472552 39 H 2.665477 14.556781 11.644467 11.036673 13.196281 40 H 2.667042 13.167243 11.389164 10.313652 11.154569 41 H 4.582822 10.756416 8.957262 7.908345 9.025033 42 H 10.843714 4.579111 3.826538 4.525508 6.120839 43 H 10.742675 5.144391 2.779159 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585168 2.201497 0.000000 39 H 8.301856 4.644656 2.446031 0.000000 40 H 6.531426 6.313595 4.946141 4.292323 0.000000 41 H 4.104434 4.788717 4.288762 4.944385 2.472119 42 H 2.671297 7.015214 8.421323 10.333207 8.852944 43 H 3.371086 6.043238 7.693373 9.814032 9.103052 41 42 43 41 H 0.000000 42 H 6.493640 0.000000 43 H 6.735268 1.779717 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): 0.3356622 0.0584122 0.0556087 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 2821.9890892020 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 = 2821.9538990791 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1081. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1892 43. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2645. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3313 2645. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.37D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001208 -0.000000251 -0.000000558 2 9 -0.000001743 0.000002885 0.000000623 3 9 0.000001048 -0.000000007 0.000000404 4 8 -0.000001619 0.000000081 -0.000000590 5 1 -0.000001770 0.000000693 -0.000000363 6 7 -0.000002442 -0.000000414 -0.000001141 7 7 -0.000000844 -0.000000651 -0.000000609 8 7 -0.000001225 -0.000000778 -0.000000827 9 7 0.000000618 -0.000000285 0.000000103 10 7 0.000003636 -0.000000762 0.000001048 11 6 -0.000001599 -0.000000437 -0.000000807 12 6 -0.000002177 -0.000000636 -0.000001119 13 6 -0.000000654 -0.000000957 -0.000000683 14 6 -0.000000703 -0.000000046 -0.000000311 15 6 -0.000000485 0.000000708 0.000000169 16 6 -0.000001207 0.000001490 0.000000210 17 6 -0.000001036 0.000002207 0.000000580 18 6 -0.000000153 0.000002183 0.000000928 19 6 0.000000540 0.000001529 0.000000841 20 6 0.000000363 0.000000719 0.000000490 21 6 0.000000034 -0.000000159 -0.000000068 22 6 -0.000000114 -0.000000241 -0.000000121 23 6 -0.000000620 -0.000000380 -0.000000436 24 6 0.000000352 -0.000000378 -0.000000041 25 6 0.000001034 -0.000000459 0.000000184 26 6 0.000000770 -0.000000608 0.000000025 27 6 0.000001428 -0.000000685 0.000000249 28 6 0.000002384 -0.000000624 0.000000648 29 6 0.000002669 -0.000000477 0.000000804 30 6 0.000001995 -0.000000406 0.000000571 31 6 0.000003070 -0.000000693 0.000000883 32 1 -0.000001539 -0.000000279 -0.000000715 33 1 -0.000002631 -0.000000718 -0.000001331 34 1 -0.000001932 0.000001510 -0.000000067 35 1 -0.000000026 0.000002814 0.000001258 36 1 0.000000757 -0.000000202 0.000000205 37 1 -0.000001020 -0.000000433 -0.000000593 38 1 0.000000036 -0.000000657 -0.000000275 39 1 0.000001228 -0.000000790 0.000000117 40 1 0.000003393 -0.000000429 0.000001108 41 1 0.000002195 -0.000000299 0.000000712 42 1 0.000000080 -0.000001181 -0.000000499 43 1 -0.000000887 -0.000001495 -0.000001008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003636 RMS 0.000001160 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 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 21 22 23 24 114 DE= -2.46D-11 DEPred=-1.78D-12 R= 1.38D+01 Trust test= 1.38D+01 RLast= 6.16D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00084 0.00336 0.00506 0.00619 0.00962 Eigenvalues --- 0.01175 0.01344 0.01524 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01969 0.02089 0.02119 Eigenvalues --- 0.02120 0.02140 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02328 0.02383 0.02478 0.02505 0.02518 Eigenvalues --- 0.02723 0.02933 0.03933 0.04758 0.05428 Eigenvalues --- 0.05554 0.06399 0.06600 0.07181 0.07343 Eigenvalues --- 0.07945 0.08364 0.09128 0.11874 0.12709 Eigenvalues --- 0.14239 0.15809 0.15871 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16019 0.16085 0.16100 Eigenvalues --- 0.16142 0.16748 0.20184 0.21425 0.22088 Eigenvalues --- 0.22721 0.23005 0.23188 0.23730 0.23819 Eigenvalues --- 0.24021 0.24399 0.24806 0.24922 0.25037 Eigenvalues --- 0.25192 0.25732 0.25879 0.26028 0.27134 Eigenvalues --- 0.28510 0.29882 0.33123 0.34245 0.34740 Eigenvalues --- 0.34952 0.35368 0.35520 0.35801 0.35871 Eigenvalues --- 0.35890 0.35944 0.35978 0.36112 0.36337 Eigenvalues --- 0.36458 0.36527 0.36841 0.38024 0.40990 Eigenvalues --- 0.41084 0.41392 0.42087 0.42538 0.42971 Eigenvalues --- 0.44032 0.45216 0.45570 0.46212 0.46383 Eigenvalues --- 0.46633 0.47177 0.47477 0.47843 0.49779 Eigenvalues --- 0.50316 0.52078 0.52474 0.52640 0.53453 Eigenvalues --- 0.54020 0.54759 0.55107 0.57043 0.57676 Eigenvalues --- 0.60913 0.67216 1.28848 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-3.45277859D-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= 8.38392829D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003359 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 3.33857 -0.00000 0.00000 -0.00000 -0.00000 3.33857 R2 3.16845 -0.00000 0.00000 0.00000 0.00000 3.16845 R3 2.54961 0.00000 0.00000 0.00000 0.00000 2.54961 R4 2.60348 0.00000 0.00000 -0.00000 -0.00000 2.60348 R5 1.82366 0.00000 0.00000 -0.00000 -0.00000 1.82366 R6 2.66043 0.00000 0.00000 -0.00000 -0.00000 2.66043 R7 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R8 2.49036 0.00000 0.00000 -0.00000 -0.00000 2.49036 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48893 0.00000 0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 -0.00000 0.00000 0.00000 0.00000 2.53972 R12 2.71945 0.00000 0.00000 -0.00000 -0.00000 2.71945 R13 2.53348 -0.00000 0.00000 -0.00000 -0.00000 2.53348 R14 2.51833 -0.00000 0.00000 0.00000 0.00000 2.51833 R15 2.19015 -0.00000 0.00000 -0.00000 -0.00000 2.19015 R16 2.03587 -0.00000 0.00000 -0.00000 -0.00000 2.03587 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92227 0.00000 0.00000 -0.00000 -0.00000 2.92227 R19 2.04700 0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05588 0.00000 0.00000 -0.00000 -0.00000 2.05588 R21 2.93882 -0.00000 0.00000 -0.00000 -0.00000 2.93882 R22 2.78266 -0.00000 0.00000 0.00000 0.00000 2.78266 R23 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R24 2.62786 0.00000 0.00000 0.00000 0.00000 2.62786 R25 2.61310 0.00000 0.00000 -0.00000 -0.00000 2.61310 R26 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R27 2.63003 -0.00000 0.00000 0.00000 0.00000 2.63003 R28 2.61775 0.00000 0.00000 -0.00000 -0.00000 2.61775 R29 2.05252 -0.00000 0.00000 -0.00000 -0.00000 2.05252 R30 2.58171 0.00000 0.00000 0.00000 0.00000 2.58171 R31 2.60113 0.00000 0.00000 0.00000 0.00000 2.60113 R32 2.04223 -0.00000 0.00000 -0.00000 -0.00000 2.04223 R33 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R34 2.03616 -0.00000 0.00000 -0.00000 -0.00000 2.03616 R35 2.77325 0.00000 0.00000 0.00000 0.00000 2.77325 R36 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R37 2.64207 0.00000 0.00000 0.00000 0.00000 2.64207 R38 2.61230 0.00000 0.00000 -0.00000 -0.00000 2.61230 R39 2.04110 -0.00000 0.00000 -0.00000 -0.00000 2.04110 R40 2.64058 0.00000 0.00000 -0.00000 -0.00000 2.64058 R41 2.04052 -0.00000 0.00000 0.00000 0.00000 2.04052 R42 2.64229 0.00000 0.00000 0.00000 0.00000 2.64229 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61004 0.00000 0.00000 -0.00000 -0.00000 2.61004 R45 2.04086 0.00000 0.00000 0.00000 0.00000 2.04086 R46 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 A1 1.55281 -0.00000 0.00000 0.00000 0.00000 1.55281 A2 1.90712 0.00000 0.00000 0.00000 0.00000 1.90712 A3 1.78887 -0.00000 0.00000 -0.00000 -0.00000 1.78887 A4 1.78510 0.00000 0.00000 0.00000 0.00000 1.78510 A5 1.91589 -0.00000 0.00000 -0.00000 -0.00000 1.91589 A6 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A7 2.25339 0.00000 0.00000 -0.00000 -0.00000 2.25339 A8 1.95723 -0.00000 0.00000 0.00000 0.00000 1.95723 A9 2.01034 0.00000 0.00000 0.00000 0.00000 2.01034 A10 2.15090 -0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 0.00000 0.00000 -0.00000 -0.00000 2.12192 A12 1.92446 0.00000 0.00000 0.00000 0.00000 1.92446 A13 2.21970 -0.00000 0.00000 -0.00000 -0.00000 2.21970 A14 2.13902 -0.00000 0.00000 0.00000 0.00000 2.13902 A15 1.92989 0.00000 0.00000 -0.00000 -0.00000 1.92989 A16 1.87877 -0.00000 0.00000 0.00000 0.00000 1.87877 A17 1.91740 0.00000 0.00000 -0.00000 -0.00000 1.91740 A18 1.92798 -0.00000 0.00000 0.00000 0.00000 1.92798 A19 1.88826 0.00000 0.00000 -0.00000 -0.00000 1.88826 A20 1.92181 -0.00000 0.00000 0.00000 0.00000 1.92181 A21 1.83125 0.00000 0.00000 0.00000 0.00000 1.83125 A22 1.95281 -0.00000 0.00000 -0.00000 -0.00000 1.95281 A23 1.95658 0.00000 0.00000 0.00000 0.00000 1.95658 A24 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A25 1.94803 -0.00000 0.00000 0.00000 0.00000 1.94803 A26 1.85764 -0.00000 0.00000 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A45 2.01429 -0.00000 0.00000 0.00000 0.00000 2.01429 A46 1.96825 0.00000 0.00000 -0.00000 -0.00000 1.96825 A47 2.19335 0.00000 0.00000 0.00000 0.00000 2.19335 A48 2.12024 -0.00000 0.00000 -0.00000 -0.00000 2.12024 A49 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A50 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10017 A51 2.22961 0.00000 0.00000 0.00000 0.00000 2.22961 A52 1.99306 -0.00000 0.00000 -0.00000 -0.00000 1.99306 A53 2.10157 -0.00000 0.00000 -0.00000 -0.00000 2.10157 A54 2.18851 0.00000 0.00000 0.00000 0.00000 2.18851 A55 2.12087 0.00000 0.00000 0.00000 0.00000 2.12087 A56 2.07865 -0.00000 0.00000 -0.00000 -0.00000 2.07865 A57 2.08366 -0.00000 0.00000 -0.00000 -0.00000 2.08366 A58 2.10324 0.00000 0.00000 0.00000 0.00000 2.10324 A59 2.10828 0.00000 0.00000 0.00000 0.00000 2.10828 A60 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07165 A61 2.08848 0.00000 0.00000 0.00000 0.00000 2.08848 A62 2.09983 -0.00000 0.00000 -0.00000 -0.00000 2.09983 A63 2.09488 0.00000 0.00000 0.00000 0.00000 2.09488 A64 2.09907 -0.00000 0.00000 -0.00000 -0.00000 2.09907 A65 2.09150 0.00000 0.00000 0.00000 0.00000 2.09150 A66 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A67 2.08761 0.00000 0.00000 0.00000 0.00000 2.08761 A68 2.09416 0.00000 0.00000 -0.00000 -0.00000 2.09416 A69 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A70 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A71 2.07958 0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A73 3.14200 0.00000 0.00000 -0.00000 -0.00000 3.14200 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00594 0.00000 0.00000 0.00000 0.00000 -0.00594 D2 3.08046 0.00000 0.00000 0.00000 0.00000 3.08046 D3 0.00231 -0.00000 0.00000 0.00000 0.00000 0.00231 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13793 D5 -2.84931 -0.00000 0.00000 0.00000 0.00000 -2.84931 D6 -0.76889 0.00000 0.00000 0.00000 0.00000 -0.76889 D7 1.31659 -0.00000 0.00000 -0.00000 -0.00000 1.31659 D8 0.00314 0.00000 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D45 0.10711 -0.00000 0.00000 -0.00000 -0.00000 0.10710 D46 -3.02570 -0.00000 0.00000 -0.00000 -0.00000 -3.02571 D47 -1.94156 -0.00000 0.00000 -0.00000 -0.00000 -1.94156 D48 1.20882 -0.00000 0.00000 -0.00000 -0.00000 1.20882 D49 2.24751 -0.00000 0.00000 -0.00000 -0.00000 2.24751 D50 -0.88530 -0.00000 0.00000 -0.00000 -0.00000 -0.88530 D51 -3.08673 -0.00000 0.00000 -0.00000 -0.00000 -3.08673 D52 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D53 -0.02846 -0.00000 0.00000 0.00000 0.00000 -0.02846 D54 3.05321 0.00000 0.00000 -0.00000 -0.00000 3.05321 D55 0.03888 0.00000 0.00000 0.00000 0.00000 0.03888 D56 3.13427 0.00000 0.00000 0.00000 0.00000 3.13427 D57 -3.01772 0.00000 0.00000 0.00000 0.00000 -3.01772 D58 0.07767 0.00000 0.00000 0.00000 0.00000 0.07767 D59 3.13592 0.00000 0.00000 0.00000 0.00000 3.13592 D60 -0.05089 -0.00000 0.00000 -0.00000 -0.00000 -0.05089 D61 0.05206 -0.00000 0.00000 0.00000 0.00000 0.05206 D62 -3.13475 -0.00000 0.00000 -0.00000 -0.00000 -3.13475 D63 -3.10158 0.00000 0.00000 -0.00000 -0.00000 -3.10158 D64 0.08206 0.00000 0.00000 0.00000 0.00000 0.08206 D65 0.08592 0.00000 0.00000 0.00000 0.00000 0.08592 D66 -3.01363 0.00000 0.00000 0.00000 0.00000 -3.01363 D67 -0.03782 -0.00000 0.00000 -0.00000 -0.00000 -0.03782 D68 3.05958 -0.00000 0.00000 -0.00000 -0.00000 3.05958 D69 3.05048 0.00000 0.00000 -0.00000 -0.00000 3.05048 D70 -0.04363 -0.00000 0.00000 -0.00000 -0.00000 -0.04363 D71 0.08517 -0.00000 0.00000 0.00000 0.00000 0.08518 D72 -3.11610 0.00000 0.00000 0.00000 0.00000 -3.11610 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01683 -0.00000 0.00000 0.00000 0.00000 0.01683 D75 0.00174 0.00000 0.00000 -0.00000 -0.00000 0.00174 D76 3.13365 -0.00000 0.00000 0.00000 0.00000 3.13365 D77 -3.13332 0.00000 0.00000 -0.00001 -0.00001 -3.13333 D78 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D79 -3.08870 -0.00000 0.00000 -0.00005 -0.00005 -3.08875 D80 0.05394 -0.00000 0.00000 -0.00005 -0.00005 0.05389 D81 0.06313 -0.00000 0.00000 -0.00006 -0.00006 0.06307 D82 -3.07741 -0.00000 0.00000 -0.00005 -0.00005 -3.07746 D83 -3.13849 0.00000 0.00000 0.00000 0.00000 -3.13849 D84 0.00762 -0.00000 0.00000 -0.00000 -0.00000 0.00762 D85 0.00205 0.00000 0.00000 -0.00000 -0.00000 0.00205 D86 -3.13503 -0.00000 0.00000 -0.00000 -0.00000 -3.13503 D87 3.13865 0.00000 0.00000 -0.00000 -0.00000 3.13865 D88 -0.00152 -0.00000 0.00000 -0.00000 -0.00000 -0.00152 D89 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D90 3.14110 -0.00000 0.00000 0.00000 0.00000 3.14110 D91 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13655 0.00000 0.00000 0.00000 0.00000 3.13655 D94 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00379 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14090 0.00000 0.00000 -0.00000 -0.00000 3.14090 D97 3.13939 0.00000 0.00000 0.00000 0.00000 3.13939 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00193 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D106 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-5.269970D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232997 5.345029 7.761934 2 9 0 -0.190510 7.364946 1.404124 3 9 0 2.984916 10.101591 4.850506 4 8 0 2.750461 5.900376 5.089310 5 1 0 1.807522 5.708601 5.015879 6 7 0 4.881589 6.221712 1.538578 7 7 0 4.823719 8.230833 2.567274 8 7 0 4.701907 7.230231 3.467401 9 7 0 1.897492 7.717778 8.766772 10 7 0 -0.126128 9.166922 15.928867 11 6 0 4.932420 7.573724 1.431008 12 6 0 4.726903 6.044484 2.835253 13 6 0 4.432869 7.515270 4.852067 14 6 0 2.936214 7.293472 5.171724 15 6 0 2.054724 8.057729 4.143425 16 6 0 1.276309 7.346428 3.231460 17 6 0 0.556277 8.057437 2.289051 18 6 0 0.540319 9.448879 2.264298 19 6 0 1.343753 10.158558 3.141666 20 6 0 2.091767 9.443498 4.033642 21 6 0 2.580970 7.822247 6.499324 22 6 0 2.227455 7.106035 7.620356 23 6 0 1.797237 5.503446 9.373221 24 6 0 1.660103 6.849269 9.749259 25 6 0 1.279791 7.324116 11.084756 26 6 0 1.086432 6.437879 12.147340 27 6 0 0.724760 6.907747 13.396084 28 6 0 0.552445 8.280027 13.595319 29 6 0 0.745441 9.175295 12.538755 30 6 0 1.106544 8.695446 11.294973 31 6 0 0.178040 8.769365 14.883566 32 1 0 5.059800 8.087038 0.492427 33 1 0 4.632995 5.108155 3.356886 34 1 0 1.257851 6.267782 3.199761 35 1 0 -0.142557 9.934015 1.572894 36 1 0 2.587621 8.896363 6.618275 37 1 0 1.651097 4.629204 9.985859 38 1 0 1.220024 5.374654 12.011953 39 1 0 0.576697 6.220010 14.215261 40 1 0 0.611382 10.235038 12.697901 41 1 0 1.257386 9.376962 10.471299 42 1 0 4.710497 8.546199 5.035050 43 1 0 5.017472 6.852213 5.486241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097548 0.000000 3 F 5.627315 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802504 4.447514 4.551040 0.965040 0.000000 6 N 6.820100 5.201081 5.442398 4.153632 4.669560 7 N 6.482607 5.219691 3.477655 4.011247 4.631930 8 N 5.300237 5.311404 3.620186 2.864829 3.618094 9 N 2.598499 7.661124 4.711920 4.189777 4.256064 10 N 9.320469 14.636237 11.544795 11.680800 11.610008 11 C 7.234264 5.127253 4.677163 4.576485 5.108324 12 C 5.566056 5.288922 4.853440 3.001310 3.659335 13 C 4.244609 5.769449 2.964056 2.344071 3.191134 14 C 3.316644 4.896562 2.826851 1.407840 1.951935 15 C 4.525939 3.608988 2.354272 2.456200 2.518072 16 C 5.044407 2.343300 3.623751 2.777732 2.479681 17 C 6.334114 1.349196 4.078959 4.160386 3.810281 18 C 7.066169 2.369977 3.618087 5.045522 4.813178 19 C 6.731099 3.630053 2.369978 4.889199 4.850761 20 C 5.542341 4.055062 1.377704 3.755267 3.872343 21 C 2.802119 5.818186 2.842038 2.389656 2.695613 22 C 1.766696 6.674963 4.149599 2.851902 2.985376 23 C 1.676672 8.421569 6.558084 4.406595 4.362180 24 C 2.557422 8.563409 6.027479 4.878976 4.871113 25 C 3.983282 9.791735 7.034749 6.335241 6.302353 26 C 4.662695 10.858486 8.382769 7.271430 7.204828 27 C 6.038254 12.035524 9.398715 8.609341 8.534527 28 C 6.742911 12.248044 9.257795 9.101989 9.044017 29 C 6.300935 11.319602 8.061169 8.380897 8.351027 30 C 4.997655 10.063870 6.858329 7.001795 6.988536 31 C 8.164959 13.557417 10.503126 10.525013 10.459193 32 H 8.267717 5.377579 5.230336 5.589800 6.057713 33 H 5.022006 5.672089 5.466395 2.678217 3.331080 34 H 4.755607 2.554570 4.517278 2.435830 1.978158 35 H 8.062646 2.575053 4.533422 6.083172 5.788875 36 H 3.747757 6.103328 2.176103 3.367521 3.652130 37 H 2.407666 9.193583 7.622200 5.176936 5.088247 38 H 4.369172 10.884710 8.760428 7.109262 7.028636 39 H 6.719699 12.885058 10.419445 9.386714 9.295434 40 H 7.134816 11.680319 8.199578 9.014190 8.996268 41 H 4.954691 9.399908 5.924758 6.578885 6.597054 42 H 4.880715 6.212797 2.330436 3.293185 4.059507 43 H 3.899189 6.636991 3.885087 2.490560 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961773 6.874577 6.015461 0.000000 10 N 15.518760 14.279686 13.503660 7.582260 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781474 14.308887 13 C 3.585227 2.425917 1.439071 4.668411 12.091647 14 C 4.258275 3.350296 2.454870 3.766078 11.340365 15 C 4.259971 3.190855 2.854705 4.638493 12.036738 16 C 4.138705 3.715836 3.435680 5.582423 12.903688 17 C 4.758300 4.280017 4.388512 6.623828 13.701869 18 C 5.457829 4.463513 4.867101 6.864459 13.683717 19 C 5.530365 4.019480 4.467484 6.156773 12.909547 20 C 4.938457 3.329318 3.468719 5.041663 12.103385 21 C 5.697680 4.545095 3.747187 2.370522 9.902162 22 C 6.694362 5.791321 4.835842 1.340661 8.877948 23 C 8.450489 7.932159 6.804234 2.298064 7.752219 24 C 8.842346 7.968570 6.989953 1.332645 6.837375 25 C 10.262444 9.269793 8.351275 2.430962 5.370098 26 C 11.269240 10.438375 9.436144 3.704619 4.818498 27 C 12.583733 11.653976 10.700488 4.843757 3.498982 28 C 12.974712 11.826411 10.995218 5.043822 2.586985 29 C 12.117561 10.814565 10.085949 4.204693 3.500366 30 C 10.749771 9.497684 8.737527 2.823692 4.818168 31 C 14.377156 13.174346 12.375909 6.440304 1.158976 32 H 2.146073 2.093179 3.116517 8.865739 16.320039 33 H 2.146638 3.226606 2.126069 6.599998 14.041993 34 H 3.986619 4.119348 3.586010 5.788198 13.128235 35 H 6.246952 5.343550 5.862460 7.799063 14.376462 36 H 6.182182 4.674792 4.144178 2.545855 9.701792 37 H 9.183067 8.835874 7.652651 3.329590 7.685620 38 H 11.127271 10.504587 9.411485 4.059605 5.615660 39 H 13.387696 12.560105 11.556574 5.802917 3.480617 40 H 12.604441 11.153037 10.533916 4.841948 3.481945 41 H 10.143173 8.746769 8.094922 2.463340 5.634118 42 H 4.202122 2.490421 2.046795 4.746054 11.935388 43 H 4.000006 3.233961 2.078026 4.609269 11.868569 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249275 3.197754 1.546399 0.000000 15 C 3.984044 3.592354 2.540081 1.555157 0.000000 16 C 4.081720 3.709263 3.552287 2.553961 1.394116 17 C 4.485627 4.663093 4.678778 3.815436 2.384124 18 C 4.847796 5.426175 5.058392 4.340417 2.785649 19 C 4.741967 5.335279 4.410792 3.855618 2.433616 20 C 4.282414 4.464680 3.141439 2.575060 1.390604 21 C 5.592755 4.603355 2.497443 1.472522 2.425417 22 C 6.770790 5.501939 3.562969 2.556026 3.608962 23 C 8.786021 7.184753 5.606677 4.706807 5.825927 24 C 8.968065 7.606340 5.666947 4.772798 5.748171 25 C 10.324672 9.031851 6.987479 6.140734 7.022875 26 C 11.442095 10.006135 8.098174 7.267252 8.223391 27 C 12.700825 11.326673 9.333777 8.525222 9.418225 28 C 12.948108 11.755967 9.596197 8.809801 9.573116 29 C 11.978225 10.945865 8.685505 7.912894 8.569991 30 C 10.639238 9.576087 7.346312 6.542736 7.242262 31 C 14.317995 13.163546 10.968468 10.203217 10.926069 32 H 1.077335 3.125969 4.441443 5.199537 4.728755 33 H 3.142880 1.075933 2.840743 3.308824 3.995762 34 H 4.282106 3.495290 3.790393 2.785244 2.174722 35 H 5.598795 6.358745 6.126812 5.422442 3.867315 36 H 5.844245 5.198172 2.903765 2.187073 2.666865 37 H 9.624071 7.911685 6.513329 5.650287 6.786142 38 H 11.426907 9.846761 8.134408 7.308619 8.355199 39 H 13.573577 12.114438 10.208682 9.407720 10.344257 40 H 12.357056 11.479114 9.141007 8.408388 8.944438 41 H 9.923931 9.025084 6.717542 5.936740 6.512919 42 H 3.739529 3.331358 1.083224 2.176254 2.843718 43 H 4.119797 2.786502 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550701 4.677724 4.974499 4.273515 2.991214 22 C 4.497208 5.667524 6.084629 5.491584 4.283300 23 C 6.433442 7.632059 8.226972 7.791534 6.642429 24 C 6.547990 7.637592 8.002283 7.396740 6.291632 25 C 7.853328 8.855826 9.102852 8.433910 7.407381 26 C 8.964063 10.004494 10.345960 9.747402 8.710714 27 C 10.189025 11.167648 11.419633 10.775157 9.795614 28 C 10.430971 11.308460 11.391155 10.650536 9.754427 29 C 9.500122 10.312218 10.280146 9.467316 8.615189 30 C 8.177341 9.045247 9.079723 8.286941 7.365947 31 C 11.789932 12.620290 12.642741 11.881118 11.038009 32 H 4.729229 4.848758 5.041809 5.011853 4.815538 33 H 4.036452 5.143751 6.065116 6.030922 5.070606 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948715 4.855135 4.842916 3.902199 2.688039 37 H 7.290108 8.496603 9.169820 8.804044 7.668148 38 H 8.999340 10.108052 10.586694 10.078842 8.998271 39 H 11.063551 12.066941 12.379517 11.778160 10.786644 40 H 9.919662 10.634338 10.463420 9.584563 8.825387 41 H 7.519222 8.317565 8.238581 7.371694 6.491845 42 H 4.060300 5.003693 5.087463 4.185639 2.943758 43 H 4.395974 5.619329 6.096596 5.470390 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404084 0.000000 25 C 4.792430 3.598290 2.551851 1.467539 0.000000 26 C 6.004182 4.716137 3.012333 2.499826 1.397100 27 C 7.200495 5.971301 4.393825 3.765318 2.413226 28 C 7.394432 6.315386 5.204328 4.250430 2.783114 29 C 6.455590 5.537947 4.960783 3.745437 2.413816 30 C 5.092608 4.157581 3.789335 2.470634 1.398124 31 C 8.773062 7.727935 6.606960 5.678414 4.211122 32 H 6.503654 7.732523 9.807536 9.938760 11.272442 33 H 4.631632 5.287280 6.662887 7.261680 8.710594 34 H 3.879964 4.602658 6.243937 6.587553 7.955467 35 H 6.012228 7.084224 9.178117 8.922902 9.965448 36 H 1.080704 2.083065 4.441432 3.854082 4.912416 37 H 4.818310 3.473108 1.077488 2.232655 2.933938 38 H 6.183200 4.826875 2.704195 2.736411 2.159554 39 H 8.131418 6.855860 5.044655 4.638417 3.393148 40 H 6.937089 6.179305 5.903196 4.610612 3.394477 41 H 4.466050 3.771739 4.062185 2.659465 2.142663 42 H 2.683857 3.863078 6.046913 5.865854 7.061315 43 H 2.811377 3.521798 5.224720 5.426348 6.748060 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785012 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423541 13.663369 13.857823 12.841807 11.519262 33 H 9.571748 10.922378 11.468966 10.768539 9.397752 34 H 8.950837 10.230285 10.611991 9.794540 8.452745 35 H 11.205012 12.235128 12.155550 11.027888 9.879936 36 H 6.234442 7.305035 7.293898 6.206731 4.909731 37 H 2.874396 4.204699 5.250119 5.291922 4.306349 38 H 1.080104 2.124024 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139423 1.079656 42 H 8.256121 9.406249 9.520423 8.510172 7.224776 43 H 7.745643 8.999782 9.366550 8.566499 7.241148 31 32 33 34 35 31 C 0.000000 32 H 15.211904 0.000000 33 H 12.888578 4.154640 0.000000 34 H 11.997299 5.009408 3.572258 0.000000 35 H 13.365372 5.625233 7.019790 4.248423 0.000000 36 H 8.610298 6.655275 5.400995 4.512645 5.829791 37 H 6.580149 10.663072 7.284531 6.992189 10.106245 38 H 4.566831 12.441880 9.307502 8.857417 11.472504 39 H 2.665477 14.556792 11.644488 11.036643 13.196235 40 H 2.667042 13.167229 11.389156 10.313666 11.154587 41 H 4.582822 10.756400 8.957250 7.908366 9.025063 42 H 10.843718 4.579112 3.826537 4.525509 6.120841 43 H 10.742685 5.144391 2.779158 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585175 2.201494 0.000000 39 H 8.301860 4.644658 2.446030 0.000000 40 H 6.531418 6.313601 4.946141 4.292323 0.000000 41 H 4.104424 4.788722 4.288762 4.944385 2.472119 42 H 2.671296 7.015218 8.421358 10.333235 8.852921 43 H 3.371087 6.043244 7.693420 9.814069 9.103030 41 42 43 41 H 0.000000 42 H 6.493608 0.000000 43 H 6.735236 1.779717 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): 0.3356620 0.0584122 0.0556087 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 2821.9893091755 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 = 2821.9541190496 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2480. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2894 1244. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2480. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2832 1362. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.49D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001218 -0.000000247 -0.000000582 2 9 -0.000001730 0.000002893 0.000000623 3 9 0.000001012 -0.000000038 0.000000377 4 8 -0.000001605 0.000000040 -0.000000591 5 1 -0.000001762 0.000000714 -0.000000356 6 7 -0.000002417 -0.000000417 -0.000001145 7 7 -0.000000841 -0.000000650 -0.000000614 8 7 -0.000001242 -0.000000830 -0.000000862 9 7 0.000000635 -0.000000287 0.000000071 10 7 0.000003642 -0.000000758 0.000001056 11 6 -0.000001602 -0.000000400 -0.000000824 12 6 -0.000002192 -0.000000633 -0.000001069 13 6 -0.000000665 -0.000000970 -0.000000631 14 6 -0.000000683 -0.000000055 -0.000000259 15 6 -0.000000489 0.000000761 0.000000153 16 6 -0.000001248 0.000001502 0.000000156 17 6 -0.000001044 0.000002202 0.000000581 18 6 -0.000000127 0.000002203 0.000000955 19 6 0.000000586 0.000001389 0.000000904 20 6 0.000000370 0.000000836 0.000000448 21 6 0.000000034 -0.000000204 -0.000000123 22 6 -0.000000090 -0.000000192 -0.000000115 23 6 -0.000000635 -0.000000368 -0.000000417 24 6 0.000000303 -0.000000401 0.000000013 25 6 0.000001052 -0.000000453 0.000000193 26 6 0.000000780 -0.000000610 0.000000009 27 6 0.000001451 -0.000000662 0.000000260 28 6 0.000002396 -0.000000635 0.000000610 29 6 0.000002640 -0.000000474 0.000000812 30 6 0.000001989 -0.000000426 0.000000574 31 6 0.000003054 -0.000000691 0.000000889 32 1 -0.000001534 -0.000000280 -0.000000723 33 1 -0.000002646 -0.000000715 -0.000001326 34 1 -0.000001934 0.000001508 -0.000000056 35 1 -0.000000039 0.000002818 0.000001246 36 1 0.000000764 -0.000000187 0.000000206 37 1 -0.000001023 -0.000000438 -0.000000572 38 1 0.000000061 -0.000000664 -0.000000285 39 1 0.000001236 -0.000000790 0.000000124 40 1 0.000003384 -0.000000438 0.000001107 41 1 0.000002179 -0.000000296 0.000000701 42 1 0.000000080 -0.000001174 -0.000000503 43 1 -0.000000880 -0.000001484 -0.000001011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003642 RMS 0.000001160 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 0.000000017 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 22 23 24 115 DE= 1.23D-11 DEPred=-5.27D-12 R=-2.33D+00 Trust test=-2.33D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00086 0.00334 0.00508 0.00619 0.00961 Eigenvalues --- 0.01174 0.01343 0.01525 0.01620 0.01840 Eigenvalues --- 0.01872 0.01882 0.01971 0.02086 0.02118 Eigenvalues --- 0.02119 0.02137 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02287 Eigenvalues --- 0.02327 0.02385 0.02478 0.02504 0.02516 Eigenvalues --- 0.02723 0.02933 0.03938 0.04754 0.05428 Eigenvalues --- 0.05555 0.06401 0.06602 0.07194 0.07364 Eigenvalues --- 0.07947 0.08364 0.09126 0.11867 0.12713 Eigenvalues --- 0.14290 0.15806 0.15867 0.15946 0.15989 Eigenvalues --- 0.16004 0.16010 0.16019 0.16085 0.16098 Eigenvalues --- 0.16142 0.16756 0.20175 0.21446 0.22090 Eigenvalues --- 0.22721 0.23005 0.23190 0.23732 0.23817 Eigenvalues --- 0.24022 0.24390 0.24807 0.24922 0.25037 Eigenvalues --- 0.25194 0.25727 0.25878 0.26028 0.27134 Eigenvalues --- 0.28514 0.29897 0.33123 0.34236 0.34731 Eigenvalues --- 0.34950 0.35364 0.35519 0.35800 0.35871 Eigenvalues --- 0.35890 0.35944 0.35977 0.36113 0.36337 Eigenvalues --- 0.36458 0.36528 0.36841 0.37999 0.40982 Eigenvalues --- 0.41121 0.41392 0.42073 0.42529 0.42971 Eigenvalues --- 0.44016 0.45219 0.45562 0.46211 0.46383 Eigenvalues --- 0.46631 0.47177 0.47478 0.47844 0.49773 Eigenvalues --- 0.50316 0.52080 0.52476 0.52641 0.53452 Eigenvalues --- 0.54020 0.54744 0.55072 0.57045 0.57658 Eigenvalues --- 0.60909 0.67172 1.28851 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-5.07739153D-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= 8.55845840D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003501 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 3.33857 -0.00000 0.00000 0.00000 0.00000 3.33857 R2 3.16845 -0.00000 0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 -0.00000 0.00000 -0.00000 -0.00000 2.54961 R4 2.60348 -0.00000 0.00000 0.00000 0.00000 2.60348 R5 1.82366 -0.00000 0.00000 0.00000 0.00000 1.82366 R6 2.66043 0.00000 0.00000 0.00000 0.00000 2.66043 R7 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R8 2.49036 0.00000 0.00000 0.00000 0.00000 2.49036 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48893 -0.00000 0.00000 0.00000 0.00000 2.48893 R11 2.53972 -0.00000 0.00000 -0.00000 -0.00000 2.53972 R12 2.71945 0.00000 0.00000 0.00000 0.00000 2.71945 R13 2.53348 -0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.51833 0.00000 0.00000 -0.00000 -0.00000 2.51833 R15 2.19015 -0.00000 0.00000 -0.00000 -0.00000 2.19015 R16 2.03587 0.00000 0.00000 0.00000 0.00000 2.03587 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92227 -0.00000 0.00000 0.00000 0.00000 2.92227 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05588 -0.00000 0.00000 0.00000 0.00000 2.05588 R21 2.93882 0.00000 0.00000 0.00000 0.00000 2.93882 R22 2.78266 -0.00000 0.00000 -0.00000 -0.00000 2.78266 R23 2.63450 0.00000 0.00000 -0.00000 -0.00000 2.63450 R24 2.62786 0.00000 0.00000 0.00000 0.00000 2.62786 R25 2.61310 -0.00000 0.00000 0.00000 0.00000 2.61310 R26 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R27 2.63003 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R28 2.61775 -0.00000 0.00000 -0.00000 -0.00000 2.61775 R29 2.05252 0.00000 0.00000 0.00000 0.00000 2.05252 R30 2.58171 -0.00000 0.00000 -0.00000 -0.00000 2.58171 R31 2.60113 0.00000 0.00000 -0.00000 -0.00000 2.60113 R32 2.04223 0.00000 0.00000 0.00000 0.00000 2.04223 R33 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R34 2.03616 0.00000 0.00000 0.00000 0.00000 2.03616 R35 2.77325 -0.00000 0.00000 -0.00000 -0.00000 2.77325 R36 2.64014 -0.00000 0.00000 -0.00000 -0.00000 2.64014 R37 2.64207 -0.00000 0.00000 -0.00000 -0.00000 2.64207 R38 2.61230 0.00000 0.00000 0.00000 0.00000 2.61230 R39 2.04110 0.00000 0.00000 0.00000 0.00000 2.04110 R40 2.64058 -0.00000 0.00000 0.00000 0.00000 2.64058 R41 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R42 2.64229 0.00000 0.00000 0.00000 0.00000 2.64229 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R45 2.04086 -0.00000 0.00000 0.00000 0.00000 2.04086 R46 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 A1 1.55281 0.00000 0.00000 -0.00000 -0.00000 1.55281 A2 1.90712 -0.00000 0.00000 -0.00000 -0.00000 1.90712 A3 1.78887 0.00000 0.00000 0.00000 0.00000 1.78887 A4 1.78510 0.00000 0.00000 -0.00000 -0.00000 1.78510 A5 1.91589 0.00000 0.00000 0.00000 0.00000 1.91589 A6 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A7 2.25339 -0.00000 0.00000 0.00000 0.00000 2.25339 A8 1.95723 -0.00000 0.00000 -0.00000 -0.00000 1.95723 A9 2.01034 -0.00000 0.00000 -0.00000 -0.00000 2.01034 A10 2.15090 0.00000 0.00000 -0.00000 -0.00000 2.15090 A11 2.12192 0.00000 0.00000 0.00000 0.00000 2.12192 A12 1.92446 -0.00000 0.00000 -0.00000 -0.00000 1.92446 A13 2.21970 0.00000 0.00000 0.00000 0.00000 2.21970 A14 2.13902 -0.00000 0.00000 -0.00000 -0.00000 2.13902 A15 1.92989 -0.00000 0.00000 0.00000 0.00000 1.92989 A16 1.87877 0.00000 0.00000 -0.00000 -0.00000 1.87877 A17 1.91740 -0.00000 0.00000 0.00000 0.00000 1.91740 A18 1.92798 0.00000 0.00000 -0.00000 -0.00000 1.92798 A19 1.88826 0.00000 0.00000 0.00000 0.00000 1.88826 A20 1.92181 -0.00000 0.00000 -0.00000 -0.00000 1.92181 A21 1.83125 -0.00000 0.00000 -0.00000 -0.00000 1.83125 A22 1.95281 0.00000 0.00000 0.00000 0.00000 1.95281 A23 1.95658 -0.00000 0.00000 -0.00000 -0.00000 1.95658 A24 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A25 1.94803 0.00000 0.00000 -0.00000 -0.00000 1.94803 A26 1.85764 -0.00000 0.00000 0.00000 0.00000 1.85764 A27 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A28 2.12566 -0.00000 0.00000 -0.00000 -0.00000 2.12566 A29 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 A30 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 A31 2.13967 -0.00000 0.00000 -0.00000 -0.00000 2.13967 A32 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A33 2.06157 0.00000 0.00000 0.00000 0.00000 2.06157 A34 2.08879 0.00000 0.00000 0.00000 0.00000 2.08879 A35 2.13195 -0.00000 0.00000 -0.00000 -0.00000 2.13195 A36 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A37 2.05453 -0.00000 0.00000 0.00000 0.00000 2.05453 A38 2.14004 0.00000 0.00000 0.00000 0.00000 2.14004 A39 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 A40 2.03362 -0.00000 0.00000 0.00000 0.00000 2.03362 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.16342 -0.00000 0.00000 -0.00000 -0.00000 2.16342 A43 2.22609 -0.00000 0.00000 0.00000 0.00000 2.22609 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01429 0.00000 0.00000 -0.00000 -0.00000 2.01429 A46 1.96825 -0.00000 0.00000 0.00000 0.00000 1.96825 A47 2.19335 -0.00000 0.00000 -0.00000 -0.00000 2.19335 A48 2.12024 0.00000 0.00000 -0.00000 -0.00000 2.12024 A49 1.95338 -0.00000 0.00000 -0.00000 -0.00000 1.95338 A50 2.10017 0.00000 0.00000 0.00000 0.00000 2.10018 A51 2.22961 -0.00000 0.00000 -0.00000 -0.00000 2.22961 A52 1.99306 -0.00000 0.00000 0.00000 0.00000 1.99306 A53 2.10157 0.00000 0.00000 0.00000 0.00000 2.10157 A54 2.18851 -0.00000 0.00000 -0.00000 -0.00000 2.18851 A55 2.12087 -0.00000 0.00000 -0.00000 -0.00000 2.12087 A56 2.07865 0.00000 0.00000 0.00000 0.00000 2.07865 A57 2.08366 0.00000 0.00000 0.00000 0.00000 2.08366 A58 2.10324 -0.00000 0.00000 -0.00000 -0.00000 2.10324 A59 2.10828 -0.00000 0.00000 -0.00000 -0.00000 2.10828 A60 2.07165 0.00000 0.00000 0.00000 0.00000 2.07166 A61 2.08848 -0.00000 0.00000 -0.00000 -0.00000 2.08848 A62 2.09983 0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09488 0.00000 0.00000 -0.00000 -0.00000 2.09488 A64 2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A65 2.09150 -0.00000 0.00000 -0.00000 -0.00000 2.09150 A66 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A67 2.08761 -0.00000 0.00000 -0.00000 -0.00000 2.08761 A68 2.09416 0.00000 0.00000 0.00000 0.00000 2.09416 A69 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A70 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A71 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A72 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A73 3.14200 0.00000 0.00000 0.00000 0.00000 3.14200 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00594 -0.00000 0.00000 -0.00000 -0.00000 -0.00594 D2 3.08046 -0.00000 0.00000 -0.00000 -0.00000 3.08046 D3 0.00231 0.00000 0.00000 -0.00000 -0.00000 0.00231 D4 3.13793 0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.84931 -0.00000 0.00000 -0.00000 -0.00000 -2.84931 D6 -0.76889 -0.00000 0.00000 -0.00000 -0.00000 -0.76889 D7 1.31659 0.00000 0.00000 0.00000 0.00000 1.31659 D8 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D9 3.13666 0.00000 0.00000 0.00000 0.00000 3.13666 D10 -0.01124 -0.00000 0.00000 -0.00000 -0.00000 -0.01124 D11 3.13337 -0.00000 0.00000 -0.00000 -0.00000 3.13337 D12 -0.01275 -0.00000 0.00000 -0.00000 -0.00000 -0.01275 D13 -3.04142 -0.00000 0.00000 -0.00000 -0.00000 -3.04142 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00595 D15 -3.12773 0.00000 0.00000 0.00000 0.00000 -3.12773 D16 0.01589 0.00000 0.00000 0.00000 0.00000 0.01589 D17 -3.12856 0.00000 0.00000 0.00000 0.00000 -3.12856 D18 3.03232 0.00000 0.00000 0.00000 0.00000 3.03233 D19 -0.11212 0.00000 0.00000 0.00000 0.00000 -0.11212 D20 1.76021 0.00000 0.00000 0.00000 0.00000 1.76021 D21 -0.34729 0.00000 0.00000 0.00000 0.00000 -0.34728 D22 -2.43999 0.00000 0.00000 0.00000 0.00000 -2.43999 D23 -1.24429 0.00000 0.00000 0.00000 0.00000 -1.24429 D24 2.93140 -0.00000 0.00000 0.00000 0.00000 2.93140 D25 0.83869 0.00000 0.00000 0.00000 0.00000 0.83870 D26 0.00804 0.00000 0.00000 0.00000 0.00000 0.00804 D27 -3.08098 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0.10710 0.00000 0.00000 0.00000 0.00000 0.10711 D46 -3.02571 -0.00000 0.00000 0.00000 0.00000 -3.02570 D47 -1.94156 0.00000 0.00000 0.00000 0.00000 -1.94156 D48 1.20882 0.00000 0.00000 0.00000 0.00000 1.20882 D49 2.24751 0.00000 0.00000 0.00000 0.00000 2.24751 D50 -0.88530 0.00000 0.00000 0.00000 0.00000 -0.88530 D51 -3.08673 0.00000 0.00000 0.00000 0.00000 -3.08673 D52 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D53 -0.02846 -0.00000 0.00000 -0.00000 -0.00000 -0.02846 D54 3.05321 0.00000 0.00000 0.00000 0.00000 3.05321 D55 0.03888 -0.00000 0.00000 -0.00000 -0.00000 0.03888 D56 3.13427 0.00000 0.00000 -0.00000 -0.00000 3.13427 D57 -3.01772 -0.00000 0.00000 -0.00000 -0.00000 -3.01772 D58 0.07767 0.00000 0.00000 -0.00000 -0.00000 0.07767 D59 3.13592 -0.00000 0.00000 -0.00000 -0.00000 3.13592 D60 -0.05089 -0.00000 0.00000 0.00000 0.00000 -0.05089 D61 0.05206 -0.00000 0.00000 -0.00000 -0.00000 0.05206 D62 -3.13475 -0.00000 0.00000 0.00000 0.00000 -3.13475 D63 -3.10158 0.00000 0.00000 0.00000 0.00000 -3.10158 D64 0.08206 0.00000 0.00000 -0.00000 -0.00000 0.08206 D65 0.08592 0.00000 0.00000 -0.00000 -0.00000 0.08592 D66 -3.01363 0.00000 0.00000 -0.00000 -0.00000 -3.01363 D67 -0.03782 -0.00000 0.00000 0.00000 0.00000 -0.03782 D68 3.05958 0.00000 0.00000 0.00000 0.00000 3.05958 D69 3.05048 0.00000 0.00000 0.00000 0.00000 3.05048 D70 -0.04363 -0.00000 0.00000 0.00000 0.00000 -0.04363 D71 0.08518 0.00000 0.00000 -0.00000 -0.00000 0.08517 D72 -3.11610 -0.00000 0.00000 -0.00000 -0.00000 -3.11610 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01683 0.00000 0.00000 -0.00000 -0.00000 0.01683 D75 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00174 D76 3.13365 0.00000 0.00000 -0.00000 -0.00000 3.13365 D77 -3.13333 -0.00000 0.00000 0.00001 0.00001 -3.13332 D78 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D79 -3.08875 0.00000 0.00000 0.00006 0.00006 -3.08870 D80 0.05389 0.00000 0.00000 0.00005 0.00005 0.05395 D81 0.06307 0.00000 0.00000 0.00006 0.00006 0.06313 D82 -3.07746 0.00000 0.00000 0.00006 0.00006 -3.07741 D83 -3.13849 -0.00000 0.00000 -0.00000 -0.00000 -3.13849 D84 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D85 0.00205 -0.00000 0.00000 0.00000 0.00000 0.00205 D86 -3.13503 0.00000 0.00000 0.00001 0.00001 -3.13503 D87 3.13865 -0.00000 0.00000 0.00000 0.00000 3.13865 D88 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D89 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D90 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D91 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13654 D94 -0.00379 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D97 3.13939 -0.00000 0.00000 -0.00000 -0.00000 3.13939 D98 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D106 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 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 0.000035 0.000004 NO Predicted change in Energy=-6.103797D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232975 5.345030 7.761929 2 9 0 -0.190501 7.364972 1.404110 3 9 0 2.984928 10.101590 4.850510 4 8 0 2.750443 5.900376 5.089307 5 1 0 1.807503 5.708608 5.015873 6 7 0 4.881588 6.221699 1.538584 7 7 0 4.823731 8.230820 2.567280 8 7 0 4.701905 7.230218 3.467407 9 7 0 1.897485 7.717779 8.766771 10 7 0 -0.126112 9.166916 15.928875 11 6 0 4.932432 7.573711 1.431015 12 6 0 4.726894 6.044472 2.835258 13 6 0 4.432864 7.515259 4.852071 14 6 0 2.936206 7.293471 5.171723 15 6 0 2.054725 8.057735 4.143422 16 6 0 1.276309 7.346441 3.231452 17 6 0 0.556286 8.057457 2.289041 18 6 0 0.540338 9.448899 2.264290 19 6 0 1.343773 10.158571 3.141662 20 6 0 2.091778 9.443504 4.033640 21 6 0 2.580962 7.822246 6.499323 22 6 0 2.227443 7.106036 7.620354 23 6 0 1.797219 5.503447 9.373217 24 6 0 1.660095 6.849270 9.749258 25 6 0 1.279787 7.324117 11.084756 26 6 0 1.086492 6.437883 12.147355 27 6 0 0.724824 6.907750 13.396101 28 6 0 0.552452 8.280024 13.595323 29 6 0 0.745385 9.175289 12.538745 30 6 0 1.106484 8.695441 11.294961 31 6 0 0.178052 8.769361 14.883572 32 1 0 5.059821 8.087023 0.492435 33 1 0 4.632975 5.108143 3.356890 34 1 0 1.257844 6.267796 3.199752 35 1 0 -0.142532 9.934040 1.572883 36 1 0 2.587619 8.896363 6.618275 37 1 0 1.651071 4.629206 9.985855 38 1 0 1.220134 5.374663 12.011978 39 1 0 0.576811 6.220016 14.215290 40 1 0 0.611281 10.235028 12.697880 41 1 0 1.257277 9.376954 10.471275 42 1 0 4.710498 8.546186 5.035056 43 1 0 5.017460 6.852198 5.486248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097554 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802506 4.447516 4.551040 0.965040 0.000000 6 N 6.820098 5.201081 5.442401 4.153632 4.669561 7 N 6.482606 5.219692 3.477659 4.011248 4.631931 8 N 5.300233 5.311402 3.620188 2.864829 3.618094 9 N 2.598499 7.661132 4.711920 4.189777 4.256066 10 N 9.320467 14.636255 11.544798 11.680800 11.610012 11 C 7.234263 5.127255 4.677167 4.576486 5.108326 12 C 5.566052 5.288920 4.853441 3.001309 3.659334 13 C 4.244606 5.769448 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407841 1.951935 15 C 4.525941 3.608988 2.354272 2.456200 2.518072 16 C 5.044411 2.343300 3.623751 2.777733 2.479682 17 C 6.334118 1.349196 4.078959 4.160386 3.810282 18 C 7.066173 2.369977 3.618088 5.045523 4.813179 19 C 6.731102 3.630053 2.369978 4.889199 4.850761 20 C 5.542343 4.055062 1.377705 3.755267 3.872343 21 C 2.802119 5.818188 2.842038 2.389656 2.695613 22 C 1.766697 6.674968 4.149598 2.851902 2.985377 23 C 1.676672 8.421578 6.558084 4.406595 4.362184 24 C 2.557422 8.563419 6.027479 4.878976 4.871116 25 C 3.983281 9.791748 7.034749 6.335241 6.302356 26 C 4.662693 10.858523 8.382766 7.271430 7.204841 27 C 6.038253 12.035561 9.398713 8.609341 8.534539 28 C 6.742910 12.248060 9.257797 9.101989 9.044020 29 C 6.300934 11.319595 8.061175 8.380897 8.351022 30 C 4.997654 10.063859 6.858334 7.001795 6.988529 31 C 8.164958 13.557435 10.503129 10.525013 10.459197 32 H 8.267717 5.377583 5.230342 5.589802 6.057716 33 H 5.022000 5.672086 5.466395 2.678214 3.331077 34 H 4.755612 2.554570 4.517278 2.435830 1.978159 35 H 8.062651 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103329 2.176102 3.367520 3.652130 37 H 2.407667 9.193593 7.622200 5.176937 5.088251 38 H 4.369170 10.884765 8.760421 7.109262 7.028657 39 H 6.719698 12.885109 10.419441 9.386715 9.295451 40 H 7.134815 11.680297 8.199587 9.014189 8.996258 41 H 4.954690 9.399873 5.924768 6.578884 6.597039 42 H 4.880713 6.212796 2.330436 3.293185 4.059507 43 H 3.899185 6.636991 3.885086 2.490561 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961772 6.874577 6.015459 0.000000 10 N 15.518758 14.279686 13.503656 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781471 14.308883 13 C 3.585227 2.425917 1.439071 4.668408 12.091642 14 C 4.258276 3.350298 2.454870 3.766078 11.340366 15 C 4.259973 3.190858 2.854705 4.638497 12.036746 16 C 4.138706 3.715838 3.435679 5.582428 12.903700 17 C 4.758301 4.280018 4.388511 6.623835 13.701885 18 C 5.457831 4.463515 4.867101 6.864465 13.683734 19 C 5.530367 4.019483 4.467484 6.156778 12.909561 20 C 4.938459 3.329322 3.468720 5.041666 12.103394 21 C 5.697681 4.545096 3.747187 2.370522 9.902164 22 C 6.694361 5.791321 4.835841 1.340661 8.877948 23 C 8.450486 7.932157 6.804230 2.298064 7.752216 24 C 8.842343 7.968568 6.989949 1.332645 6.837374 25 C 10.262441 9.269792 8.351270 2.430962 5.370098 26 C 11.269229 10.438362 9.436128 3.704618 4.818498 27 C 12.583722 11.653965 10.700473 4.843756 3.498982 28 C 12.974710 11.826410 10.995214 5.043823 2.586985 29 C 12.117566 10.814575 10.085957 4.204695 3.500366 30 C 10.749777 9.497694 8.737536 2.823694 4.818168 31 C 14.377153 13.174346 12.375905 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865740 16.320041 33 H 2.146638 3.226606 2.126069 6.599994 14.041986 34 H 3.986619 4.119349 3.586008 5.788203 13.128245 35 H 6.246954 5.343552 5.862460 7.799071 14.376483 36 H 6.182183 4.674794 4.144179 2.545855 9.701794 37 H 9.183064 8.835872 7.652648 3.329589 7.685615 38 H 11.127251 10.504564 9.411457 4.059602 5.615661 39 H 13.387681 12.560087 11.556552 5.802916 3.480617 40 H 12.604453 11.153055 10.533932 4.841950 3.481944 41 H 10.143187 8.746790 8.094943 2.463344 5.634118 42 H 4.202122 2.490420 2.046795 4.746051 11.935384 43 H 4.000006 3.233960 2.078026 4.609263 11.868560 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249276 3.197754 1.546400 0.000000 15 C 3.984047 3.592354 2.540080 1.555157 0.000000 16 C 4.081723 3.709262 3.552287 2.553961 1.394116 17 C 4.485630 4.663092 4.678777 3.815436 2.384124 18 C 4.847800 5.426175 5.058392 4.340417 2.785649 19 C 4.741971 5.335279 4.410791 3.855618 2.433616 20 C 4.282418 4.464681 3.141439 2.575060 1.390604 21 C 5.592756 4.603354 2.497442 1.472522 2.425418 22 C 6.770790 5.501937 3.562967 2.556026 3.608964 23 C 8.786019 7.184748 5.606673 4.706807 5.825930 24 C 8.968064 7.606336 5.666942 4.772798 5.748175 25 C 10.324671 9.031846 6.987474 6.140734 7.022880 26 C 11.442085 10.006120 8.098155 7.267249 8.223402 27 C 12.700817 11.326659 9.333759 8.525220 9.418236 28 C 12.948108 11.755962 9.596193 8.809801 9.573123 29 C 11.978233 10.945870 8.685514 7.912897 8.569991 30 C 10.639247 9.576093 7.346323 6.542739 7.242261 31 C 14.317995 13.163542 10.968464 10.203218 10.926076 32 H 1.077335 3.125969 4.441443 5.199539 4.728759 33 H 3.142880 1.075933 2.840743 3.308822 3.995760 34 H 4.282107 3.495288 3.790392 2.785244 2.174722 35 H 5.598798 6.358745 6.126811 5.422442 3.867315 36 H 5.844247 5.198172 2.903765 2.187073 2.666866 37 H 9.624070 7.911681 6.513325 5.650287 6.786146 38 H 11.426887 9.846736 8.134375 7.308613 8.355214 39 H 13.573563 12.114418 10.208656 9.407717 10.344272 40 H 12.357071 11.479126 9.141026 8.408393 8.944434 41 H 9.923948 9.025100 6.717567 5.936746 6.512909 42 H 3.739528 3.331359 1.083224 2.176254 2.843717 43 H 4.119796 2.786503 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550703 4.677725 4.974500 4.273516 2.991215 22 C 4.497212 5.667528 6.084633 5.491587 4.283302 23 C 6.433448 7.632067 8.226980 7.791539 6.642432 24 C 6.547997 7.637601 8.002292 7.396746 6.291636 25 C 7.853337 8.855837 9.102863 8.433918 7.407386 26 C 8.964086 10.004524 10.345989 9.747421 8.710724 27 C 10.189047 11.167677 11.419663 10.775178 9.795625 28 C 10.430981 11.308474 11.391169 10.650547 9.754434 29 C 9.500119 10.312213 10.280143 9.467316 8.615191 30 C 8.177335 9.045238 9.079716 8.286938 7.365947 31 C 11.789943 12.620304 12.642757 11.881130 11.038017 32 H 4.729232 4.848762 5.041815 5.011859 4.815543 33 H 4.036449 5.143749 6.065115 6.030920 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948716 4.855136 4.842917 3.902199 2.688040 37 H 7.290114 8.496611 9.169827 8.804049 7.668151 38 H 8.999373 10.108096 10.586735 10.078868 8.998284 39 H 11.063581 12.066981 12.379557 11.778187 10.786658 40 H 9.919650 10.634321 10.463405 9.584555 8.825386 41 H 7.519201 8.317537 8.238555 7.371678 6.491838 42 H 4.060299 5.003692 5.087462 4.185638 2.943757 43 H 4.395974 5.619329 6.096596 5.470389 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792431 3.598290 2.551850 1.467538 0.000000 26 C 6.004180 4.716136 3.012332 2.499826 1.397100 27 C 7.200493 5.971300 4.393824 3.765317 2.413226 28 C 7.394433 6.315386 5.204326 4.250429 2.783114 29 C 6.455593 5.537948 4.960781 3.745437 2.413816 30 C 5.092612 4.157582 3.789333 2.470633 1.398124 31 C 8.773063 7.727935 6.606958 5.678413 4.211122 32 H 6.503656 7.732524 9.807535 9.938760 11.272442 33 H 4.631630 5.287276 6.662880 7.261674 8.710587 34 H 3.879965 4.602662 6.243944 6.587560 7.955475 35 H 6.012229 7.084229 9.178126 8.922913 9.965461 36 H 1.080704 2.083065 4.441432 3.854081 4.912416 37 H 4.818310 3.473109 1.077488 2.232654 2.933935 38 H 6.183195 4.826872 2.704195 2.736410 2.159553 39 H 8.131415 6.855858 5.044654 4.638416 3.393148 40 H 6.937094 6.179307 5.903193 4.610612 3.394477 41 H 4.466057 3.771742 4.062182 2.659465 2.142663 42 H 2.683857 3.863077 6.046909 5.865849 7.061310 43 H 2.811376 3.521794 5.224712 5.426340 6.748051 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423533 13.663362 13.857824 12.841817 11.519271 33 H 9.571731 10.922362 11.468959 10.768542 9.397756 34 H 8.950860 10.230307 10.612000 9.794535 8.452738 35 H 11.205047 12.235163 12.155568 11.027884 9.879927 36 H 6.234439 7.305033 7.293900 6.206737 4.909737 37 H 2.874394 4.204696 5.250114 5.291916 4.306344 38 H 1.080104 2.124025 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256099 9.406229 9.520418 8.510185 7.224791 43 H 7.745613 8.999754 9.366540 8.566509 7.241161 31 32 33 34 35 31 C 0.000000 32 H 15.211905 0.000000 33 H 12.888570 4.154640 0.000000 34 H 11.997309 5.009410 3.572254 0.000000 35 H 13.365391 5.625239 7.019788 4.248423 0.000000 36 H 8.610300 6.655278 5.400993 4.512645 5.829792 37 H 6.580144 10.663072 7.284525 6.992196 10.106254 38 H 4.566832 12.441864 9.307474 8.857452 11.472554 39 H 2.665477 14.556780 11.644466 11.036674 13.196283 40 H 2.667042 13.167244 11.389165 10.313652 11.154568 41 H 4.582822 10.756417 8.957263 7.908344 9.025031 42 H 10.843714 4.579111 3.826538 4.525508 6.120839 43 H 10.742675 5.144391 2.779159 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585167 2.201497 0.000000 39 H 8.301856 4.644656 2.446031 0.000000 40 H 6.531427 6.313594 4.946141 4.292323 0.000000 41 H 4.104435 4.788717 4.288762 4.944385 2.472119 42 H 2.671296 7.015215 8.421321 10.333205 8.852946 43 H 3.371086 6.043239 7.693371 9.814030 9.103054 41 42 43 41 H 0.000000 42 H 6.493642 0.000000 43 H 6.735270 1.779717 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): 0.3356622 0.0584122 0.0556086 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 2821.9890819093 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 = 2821.9538917867 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= -0.000053 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2809. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 2809 2564. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3069. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3190 992. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.60D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001212 -0.000000259 -0.000000561 2 9 -0.000001745 0.000002882 0.000000619 3 9 0.000001047 -0.000000006 0.000000403 4 8 -0.000001629 0.000000079 -0.000000601 5 1 -0.000001765 0.000000691 -0.000000359 6 7 -0.000002457 -0.000000413 -0.000001142 7 7 -0.000000838 -0.000000652 -0.000000610 8 7 -0.000001242 -0.000000778 -0.000000825 9 7 0.000000614 -0.000000294 0.000000108 10 7 0.000003635 -0.000000760 0.000001050 11 6 -0.000001591 -0.000000435 -0.000000812 12 6 -0.000002157 -0.000000640 -0.000001118 13 6 -0.000000652 -0.000000955 -0.000000681 14 6 -0.000000704 -0.000000042 -0.000000309 15 6 -0.000000478 0.000000709 0.000000169 16 6 -0.000001200 0.000001493 0.000000213 17 6 -0.000001041 0.000002192 0.000000581 18 6 -0.000000158 0.000002183 0.000000921 19 6 0.000000554 0.000001549 0.000000853 20 6 0.000000359 0.000000707 0.000000494 21 6 0.000000033 -0.000000152 -0.000000062 22 6 -0.000000118 -0.000000235 -0.000000116 23 6 -0.000000603 -0.000000379 -0.000000440 24 6 0.000000362 -0.000000371 -0.000000041 25 6 0.000001026 -0.000000458 0.000000179 26 6 0.000000767 -0.000000607 0.000000027 27 6 0.000001423 -0.000000686 0.000000249 28 6 0.000002387 -0.000000622 0.000000644 29 6 0.000002674 -0.000000477 0.000000807 30 6 0.000001994 -0.000000410 0.000000575 31 6 0.000003073 -0.000000698 0.000000874 32 1 -0.000001541 -0.000000279 -0.000000715 33 1 -0.000002632 -0.000000715 -0.000001331 34 1 -0.000001931 0.000001506 -0.000000063 35 1 -0.000000030 0.000002816 0.000001255 36 1 0.000000754 -0.000000207 0.000000203 37 1 -0.000001022 -0.000000432 -0.000000603 38 1 0.000000030 -0.000000650 -0.000000268 39 1 0.000001226 -0.000000789 0.000000117 40 1 0.000003395 -0.000000430 0.000001109 41 1 0.000002199 -0.000000298 0.000000713 42 1 0.000000080 -0.000001184 -0.000000500 43 1 -0.000000887 -0.000001495 -0.000001007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003635 RMS 0.000001161 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 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 22 23 24 116 DE= 2.73D-11 DEPred=-6.10D-12 R=-4.47D+00 Trust test=-4.47D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00081 0.00338 0.00506 0.00618 0.00966 Eigenvalues --- 0.01175 0.01343 0.01524 0.01620 0.01840 Eigenvalues --- 0.01872 0.01888 0.01968 0.02090 0.02119 Eigenvalues --- 0.02120 0.02141 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02290 Eigenvalues --- 0.02329 0.02383 0.02478 0.02505 0.02520 Eigenvalues --- 0.02724 0.02935 0.03940 0.04753 0.05429 Eigenvalues --- 0.05554 0.06401 0.06601 0.07191 0.07350 Eigenvalues --- 0.07947 0.08365 0.09130 0.11876 0.12712 Eigenvalues --- 0.14255 0.15807 0.15871 0.15948 0.15989 Eigenvalues --- 0.16004 0.16010 0.16020 0.16086 0.16101 Eigenvalues --- 0.16142 0.16755 0.20181 0.21440 0.22091 Eigenvalues --- 0.22721 0.23007 0.23189 0.23734 0.23819 Eigenvalues --- 0.24023 0.24400 0.24807 0.24924 0.25037 Eigenvalues --- 0.25197 0.25732 0.25879 0.26033 0.27132 Eigenvalues --- 0.28514 0.29901 0.33123 0.34245 0.34739 Eigenvalues --- 0.34951 0.35367 0.35520 0.35801 0.35870 Eigenvalues --- 0.35890 0.35945 0.35978 0.36113 0.36338 Eigenvalues --- 0.36458 0.36529 0.36839 0.38020 0.40986 Eigenvalues --- 0.41100 0.41398 0.42085 0.42540 0.42971 Eigenvalues --- 0.44034 0.45219 0.45573 0.46211 0.46383 Eigenvalues --- 0.46632 0.47178 0.47476 0.47844 0.49778 Eigenvalues --- 0.50312 0.52077 0.52474 0.52637 0.53454 Eigenvalues --- 0.54015 0.54756 0.55072 0.57042 0.57664 Eigenvalues --- 0.60908 0.67195 1.28850 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-6.48119367D-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= 8.08945441D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004740 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 3.33857 -0.00000 0.00000 -0.00000 -0.00000 3.33857 R2 3.16845 -0.00000 0.00000 0.00000 0.00000 3.16845 R3 2.54961 0.00000 0.00000 0.00000 0.00000 2.54961 R4 2.60348 0.00000 0.00000 -0.00000 -0.00000 2.60348 R5 1.82366 0.00000 0.00000 0.00000 0.00000 1.82366 R6 2.66043 0.00000 0.00000 -0.00000 -0.00000 2.66043 R7 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R8 2.49036 0.00000 0.00000 -0.00000 -0.00000 2.49036 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48893 0.00000 0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 -0.00000 0.00000 0.00000 0.00000 2.53972 R12 2.71945 0.00000 0.00000 -0.00000 -0.00000 2.71945 R13 2.53348 -0.00000 0.00000 -0.00000 -0.00000 2.53348 R14 2.51833 -0.00000 0.00000 0.00000 0.00000 2.51833 R15 2.19015 -0.00000 0.00000 0.00000 0.00000 2.19015 R16 2.03587 -0.00000 0.00000 -0.00000 -0.00000 2.03587 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92227 0.00000 0.00000 -0.00000 -0.00000 2.92227 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05588 0.00000 0.00000 -0.00000 -0.00000 2.05588 R21 2.93882 -0.00000 0.00000 0.00000 0.00000 2.93882 R22 2.78266 0.00000 0.00000 0.00000 0.00000 2.78266 R23 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R24 2.62786 0.00000 0.00000 -0.00000 -0.00000 2.62786 R25 2.61310 0.00000 0.00000 -0.00000 -0.00000 2.61310 R26 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R27 2.63003 0.00000 0.00000 0.00000 0.00000 2.63003 R28 2.61775 0.00000 0.00000 -0.00000 -0.00000 2.61775 R29 2.05252 -0.00000 0.00000 -0.00000 -0.00000 2.05252 R30 2.58171 0.00000 0.00000 0.00000 0.00000 2.58171 R31 2.60113 -0.00000 0.00000 0.00000 0.00000 2.60113 R32 2.04223 -0.00000 0.00000 -0.00000 -0.00000 2.04223 R33 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R34 2.03616 -0.00000 0.00000 -0.00000 -0.00000 2.03616 R35 2.77325 0.00000 0.00000 0.00000 0.00000 2.77325 R36 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R37 2.64207 0.00000 0.00000 0.00000 0.00000 2.64207 R38 2.61230 0.00000 0.00000 -0.00000 -0.00000 2.61230 R39 2.04110 -0.00000 0.00000 -0.00000 -0.00000 2.04110 R40 2.64058 -0.00000 0.00000 -0.00000 -0.00000 2.64058 R41 2.04052 -0.00000 0.00000 0.00000 0.00000 2.04052 R42 2.64229 0.00000 0.00000 -0.00000 -0.00000 2.64229 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61004 0.00000 0.00000 -0.00000 -0.00000 2.61004 R45 2.04086 0.00000 0.00000 0.00000 0.00000 2.04086 R46 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 A1 1.55281 -0.00000 0.00000 0.00000 0.00000 1.55281 A2 1.90712 0.00000 0.00000 0.00000 0.00000 1.90712 A3 1.78887 -0.00000 0.00000 -0.00000 -0.00000 1.78887 A4 1.78510 0.00000 0.00000 -0.00000 -0.00000 1.78510 A5 1.91589 -0.00000 0.00000 -0.00000 -0.00000 1.91589 A6 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A7 2.25339 0.00000 0.00000 -0.00000 -0.00000 2.25339 A8 1.95723 0.00000 0.00000 0.00000 0.00000 1.95723 A9 2.01034 -0.00000 0.00000 0.00000 0.00000 2.01034 A10 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 0.00000 0.00000 -0.00000 -0.00000 2.12192 A12 1.92446 0.00000 0.00000 0.00000 0.00000 1.92446 A13 2.21970 -0.00000 0.00000 -0.00000 -0.00000 2.21970 A14 2.13902 -0.00000 0.00000 0.00000 0.00000 2.13902 A15 1.92989 0.00000 0.00000 -0.00000 -0.00000 1.92989 A16 1.87877 -0.00000 0.00000 0.00000 0.00000 1.87877 A17 1.91740 0.00000 0.00000 -0.00000 -0.00000 1.91740 A18 1.92798 -0.00000 0.00000 0.00000 0.00000 1.92798 A19 1.88826 0.00000 0.00000 -0.00000 -0.00000 1.88826 A20 1.92181 -0.00000 0.00000 0.00000 0.00000 1.92181 A21 1.83125 0.00000 0.00000 0.00000 0.00000 1.83126 A22 1.95281 -0.00000 0.00000 -0.00000 -0.00000 1.95281 A23 1.95658 0.00000 0.00000 0.00000 0.00000 1.95658 A24 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A25 1.94803 -0.00000 0.00000 0.00000 0.00000 1.94803 A26 1.85764 -0.00000 0.00000 -0.00000 -0.00000 1.85764 A27 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A28 2.12566 0.00000 0.00000 0.00000 0.00000 2.12566 A29 2.06198 -0.00000 0.00000 0.00000 0.00000 2.06198 A30 2.06487 0.00000 0.00000 -0.00000 -0.00000 2.06487 A31 2.13967 -0.00000 0.00000 0.00000 0.00000 2.13967 A32 2.07712 -0.00000 0.00000 -0.00000 -0.00000 2.07712 A33 2.06157 -0.00000 0.00000 -0.00000 -0.00000 2.06157 A34 2.08879 0.00000 0.00000 -0.00000 -0.00000 2.08879 A35 2.13195 0.00000 0.00000 0.00000 0.00000 2.13195 A36 2.08780 0.00000 0.00000 0.00000 0.00000 2.08780 A37 2.05453 -0.00000 0.00000 -0.00000 -0.00000 2.05453 A38 2.14004 -0.00000 0.00000 -0.00000 -0.00000 2.14004 A39 2.05210 -0.00000 0.00000 -0.00000 -0.00000 2.05210 A40 2.03362 -0.00000 0.00000 0.00000 0.00000 2.03362 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.16342 0.00000 0.00000 0.00000 0.00000 2.16342 A43 2.22609 0.00000 0.00000 -0.00000 -0.00000 2.22609 A44 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 A45 2.01429 -0.00000 0.00000 0.00000 0.00000 2.01429 A46 1.96825 0.00000 0.00000 -0.00000 -0.00000 1.96825 A47 2.19335 0.00000 0.00000 0.00000 0.00000 2.19335 A48 2.12024 -0.00000 0.00000 0.00000 0.00000 2.12024 A49 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A50 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10017 A51 2.22961 0.00000 0.00000 0.00000 0.00000 2.22961 A52 1.99306 -0.00000 0.00000 -0.00000 -0.00000 1.99306 A53 2.10157 -0.00000 0.00000 -0.00000 -0.00000 2.10157 A54 2.18851 0.00000 0.00000 0.00000 0.00000 2.18851 A55 2.12087 0.00000 0.00000 0.00000 0.00000 2.12087 A56 2.07865 -0.00000 0.00000 -0.00000 -0.00000 2.07865 A57 2.08366 -0.00000 0.00000 -0.00000 -0.00000 2.08366 A58 2.10324 0.00000 0.00000 0.00000 0.00000 2.10324 A59 2.10828 0.00000 0.00000 0.00000 0.00000 2.10828 A60 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07165 A61 2.08848 0.00000 0.00000 0.00000 0.00000 2.08848 A62 2.09983 -0.00000 0.00000 -0.00000 -0.00000 2.09983 A63 2.09488 -0.00000 0.00000 0.00000 0.00000 2.09488 A64 2.09907 -0.00000 0.00000 -0.00000 -0.00000 2.09907 A65 2.09150 0.00000 0.00000 0.00000 0.00000 2.09150 A66 2.09262 -0.00000 0.00000 0.00000 0.00000 2.09262 A67 2.08761 0.00000 0.00000 0.00000 0.00000 2.08761 A68 2.09416 0.00000 0.00000 -0.00000 -0.00000 2.09416 A69 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A70 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A71 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A73 3.14200 0.00000 0.00000 -0.00000 -0.00000 3.14200 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D1 -0.00594 0.00000 0.00000 0.00000 0.00000 -0.00594 D2 3.08046 0.00000 0.00000 0.00000 0.00000 3.08046 D3 0.00231 -0.00000 0.00000 0.00000 0.00000 0.00231 D4 3.13792 -0.00000 0.00000 0.00001 0.00001 3.13793 D5 -2.84931 -0.00000 0.00000 0.00000 0.00000 -2.84931 D6 -0.76889 0.00000 0.00000 0.00000 0.00000 -0.76889 D7 1.31659 -0.00000 0.00000 -0.00000 -0.00000 1.31659 D8 0.00314 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0.00000 -0.00000 -0.00000 0.00803 D27 -3.08098 -0.00000 0.00000 -0.00000 -0.00000 -3.08098 D28 -0.00635 0.00000 0.00000 0.00000 0.00000 -0.00634 D29 -3.13879 0.00000 0.00000 0.00000 0.00000 -3.13879 D30 1.21141 -0.00000 0.00000 0.00000 0.00000 1.21142 D31 -0.89141 0.00000 0.00000 0.00000 0.00000 -0.89140 D32 -2.94889 0.00000 0.00000 0.00000 0.00000 -2.94889 D33 -2.99383 -0.00000 0.00000 0.00000 0.00000 -2.99383 D34 1.18653 0.00000 0.00000 0.00000 0.00000 1.18654 D35 -0.87095 0.00000 0.00000 0.00000 0.00000 -0.87095 D36 -0.88908 -0.00000 0.00000 0.00000 0.00000 -0.88908 D37 -2.99190 0.00000 0.00000 0.00000 0.00000 -2.99190 D38 1.23380 0.00000 0.00000 0.00000 0.00000 1.23380 D39 -0.06905 -0.00000 0.00000 0.00000 0.00000 -0.06905 D40 -3.12420 -0.00000 0.00000 0.00000 0.00000 -3.12420 D41 1.95869 -0.00000 0.00000 0.00000 0.00000 1.95869 D42 -1.09646 -0.00000 0.00000 0.00000 0.00000 -1.09646 D43 -2.21183 0.00000 0.00000 0.00000 0.00000 -2.21183 D44 1.01621 -0.00000 0.00000 0.00000 0.00000 1.01622 D45 0.10711 -0.00000 0.00000 -0.00000 -0.00000 0.10710 D46 -3.02570 -0.00000 0.00000 -0.00000 -0.00000 -3.02571 D47 -1.94156 -0.00000 0.00000 -0.00001 -0.00001 -1.94156 D48 1.20882 -0.00000 0.00000 -0.00000 -0.00000 1.20882 D49 2.24751 -0.00000 0.00000 -0.00001 -0.00001 2.24751 D50 -0.88530 -0.00000 0.00000 -0.00000 -0.00000 -0.88530 D51 -3.08673 -0.00000 0.00000 -0.00000 -0.00000 -3.08673 D52 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D53 -0.02846 -0.00000 0.00000 0.00000 0.00000 -0.02846 D54 3.05321 0.00000 0.00000 -0.00000 -0.00000 3.05321 D55 0.03888 0.00000 0.00000 0.00000 0.00000 0.03888 D56 3.13427 0.00000 0.00000 0.00000 0.00000 3.13427 D57 -3.01772 -0.00000 0.00000 0.00000 0.00000 -3.01772 D58 0.07767 0.00000 0.00000 -0.00000 -0.00000 0.07767 D59 3.13592 0.00000 0.00000 0.00000 0.00000 3.13592 D60 -0.05089 -0.00000 0.00000 -0.00000 -0.00000 -0.05089 D61 0.05206 -0.00000 0.00000 0.00000 0.00000 0.05206 D62 -3.13475 -0.00000 0.00000 0.00000 0.00000 -3.13475 D63 -3.10158 0.00000 0.00000 -0.00000 -0.00000 -3.10158 D64 0.08206 0.00000 0.00000 0.00000 0.00000 0.08206 D65 0.08592 0.00000 0.00000 0.00000 0.00000 0.08592 D66 -3.01363 0.00000 0.00000 0.00000 0.00000 -3.01363 D67 -0.03782 -0.00000 0.00000 -0.00000 -0.00000 -0.03782 D68 3.05958 -0.00000 0.00000 -0.00000 -0.00000 3.05958 D69 3.05048 0.00000 0.00000 -0.00000 -0.00000 3.05048 D70 -0.04363 -0.00000 0.00000 0.00000 0.00000 -0.04363 D71 0.08517 -0.00000 0.00000 0.00000 0.00000 0.08518 D72 -3.11610 0.00000 0.00000 0.00001 0.00001 -3.11609 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01683 -0.00000 0.00000 0.00000 0.00000 0.01683 D75 0.00174 0.00000 0.00000 -0.00000 -0.00000 0.00174 D76 3.13365 -0.00000 0.00000 0.00000 0.00000 3.13365 D77 -3.13332 0.00000 0.00000 -0.00001 -0.00001 -3.13333 D78 -0.00141 -0.00000 0.00000 -0.00001 -0.00001 -0.00142 D79 -3.08870 -0.00000 0.00000 -0.00008 -0.00008 -3.08877 D80 0.05395 -0.00000 0.00000 -0.00007 -0.00007 0.05387 D81 0.06313 -0.00000 0.00000 -0.00008 -0.00008 0.06305 D82 -3.07741 -0.00000 0.00000 -0.00008 -0.00008 -3.07748 D83 -3.13849 0.00000 0.00000 0.00000 0.00000 -3.13849 D84 0.00762 -0.00000 0.00000 -0.00000 -0.00000 0.00761 D85 0.00205 0.00000 0.00000 -0.00000 -0.00000 0.00205 D86 -3.13503 -0.00000 0.00000 -0.00001 -0.00001 -3.13504 D87 3.13865 0.00000 0.00000 -0.00000 -0.00000 3.13865 D88 -0.00152 -0.00000 0.00000 -0.00000 -0.00000 -0.00152 D89 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D90 3.14110 -0.00000 0.00000 0.00000 0.00000 3.14110 D91 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13654 0.00000 0.00000 0.00001 0.00001 3.13655 D94 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00379 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14090 0.00000 0.00000 -0.00000 -0.00000 3.14090 D97 3.13939 0.00000 0.00000 0.00000 0.00000 3.13939 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00193 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D106 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 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 0.000047 0.000004 NO Predicted change in Energy=-1.013676D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233006 5.345029 7.761935 2 9 0 -0.190513 7.364937 1.404130 3 9 0 2.984912 10.101591 4.850505 4 8 0 2.750467 5.900375 5.089311 5 1 0 1.807529 5.708598 5.015881 6 7 0 4.881588 6.221717 1.538575 7 7 0 4.823715 8.230838 2.567271 8 7 0 4.701908 7.230235 3.467399 9 7 0 1.897494 7.717777 8.766772 10 7 0 -0.126135 9.166923 15.928864 11 6 0 4.932415 7.573730 1.431006 12 6 0 4.726906 6.044489 2.835251 13 6 0 4.432871 7.515274 4.852065 14 6 0 2.936217 7.293472 5.171725 15 6 0 2.054723 8.057726 4.143427 16 6 0 1.276309 7.346423 3.231463 17 6 0 0.556273 8.057430 2.289055 18 6 0 0.540313 9.448873 2.264301 19 6 0 1.343746 10.158554 3.141667 20 6 0 2.091763 9.443495 4.033643 21 6 0 2.580974 7.822247 6.499324 22 6 0 2.227460 7.106035 7.620357 23 6 0 1.797243 5.503445 9.373222 24 6 0 1.660106 6.849268 9.749260 25 6 0 1.279792 7.324116 11.084756 26 6 0 1.086411 6.437878 12.147335 27 6 0 0.724737 6.907746 13.396078 28 6 0 0.552443 8.280028 13.595318 29 6 0 0.745461 9.175298 12.538759 30 6 0 1.106566 8.695448 11.294978 31 6 0 0.178036 8.769366 14.883563 32 1 0 5.059791 8.087044 0.492424 33 1 0 4.633003 5.108159 3.356884 34 1 0 1.257853 6.267778 3.199765 35 1 0 -0.142566 9.934006 1.572898 36 1 0 2.587622 8.896363 6.618275 37 1 0 1.651107 4.629204 9.985860 38 1 0 1.219985 5.374651 12.011944 39 1 0 0.576656 6.220008 14.215251 40 1 0 0.611418 10.235042 12.697908 41 1 0 1.257424 9.376965 10.471307 42 1 0 4.710497 8.546203 5.035048 43 1 0 5.017476 6.852218 5.486239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097546 0.000000 3 F 5.627315 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802503 4.447514 4.551040 0.965040 0.000000 6 N 6.820101 5.201081 5.442397 4.153632 4.669560 7 N 6.482608 5.219691 3.477653 4.011246 4.631929 8 N 5.300238 5.311404 3.620185 2.864829 3.618095 9 N 2.598499 7.661121 4.711920 4.189777 4.256063 10 N 9.320469 14.636229 11.544794 11.680800 11.610007 11 C 7.234265 5.127252 4.677160 4.576485 5.108323 12 C 5.566058 5.288923 4.853439 3.001310 3.659335 13 C 4.244610 5.769449 2.964056 2.344071 3.191134 14 C 3.316644 4.896562 2.826851 1.407840 1.951935 15 C 4.525938 3.608988 2.354272 2.456200 2.518071 16 C 5.044405 2.343300 3.623751 2.777732 2.479680 17 C 6.334112 1.349196 4.078959 4.160385 3.810280 18 C 7.066167 2.369977 3.618087 5.045522 4.813178 19 C 6.731098 3.630053 2.369978 4.889199 4.850760 20 C 5.542341 4.055062 1.377704 3.755266 3.872343 21 C 2.802119 5.818185 2.842039 2.389656 2.695613 22 C 1.766696 6.674961 4.149599 2.851902 2.985375 23 C 1.676672 8.421565 6.558084 4.406595 4.362179 24 C 2.557422 8.563404 6.027480 4.878976 4.871112 25 C 3.983282 9.791730 7.034748 6.335241 6.302352 26 C 4.662695 10.858472 8.382770 7.271430 7.204824 27 C 6.038255 12.035511 9.398716 8.609341 8.534523 28 C 6.742912 12.248038 9.257794 9.101989 9.044016 29 C 6.300936 11.319603 8.061167 8.380898 8.351029 30 C 4.997655 10.063873 6.858327 7.001795 6.988538 31 C 8.164960 13.557410 10.503125 10.525013 10.459192 32 H 8.267717 5.377577 5.230334 5.589800 6.057712 33 H 5.022009 5.672090 5.466395 2.678218 3.331082 34 H 4.755606 2.554570 4.517278 2.435830 1.978157 35 H 8.062644 2.575053 4.533422 6.083171 5.788875 36 H 3.747757 6.103328 2.176103 3.367521 3.652131 37 H 2.407666 9.193579 7.622200 5.176936 5.088246 38 H 4.369172 10.884690 8.760431 7.109263 7.028629 39 H 6.719700 12.885039 10.419446 9.386714 9.295428 40 H 7.134816 11.680326 8.199574 9.014190 8.996272 41 H 4.954691 9.399919 5.924755 6.578886 6.597060 42 H 4.880716 6.212798 2.330436 3.293185 4.059507 43 H 3.899191 6.636991 3.885087 2.490560 3.439893 6 7 8 9 10 6 N 0.000000 7 N 2.257905 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961774 6.874577 6.015462 0.000000 10 N 15.518761 14.279686 13.503661 7.582260 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781475 14.308889 13 C 3.585227 2.425917 1.439071 4.668413 12.091649 14 C 4.258275 3.350295 2.454870 3.766078 11.340365 15 C 4.259970 3.190854 2.854705 4.638492 12.036736 16 C 4.138704 3.715835 3.435680 5.582420 12.903684 17 C 4.758299 4.280016 4.388512 6.623825 13.701863 18 C 5.457828 4.463511 4.867101 6.864456 13.683710 19 C 5.530363 4.019478 4.467483 6.156771 12.909543 20 C 4.938455 3.329316 3.468719 5.041662 12.103382 21 C 5.697680 4.545094 3.747187 2.370522 9.902162 22 C 6.694362 5.791321 4.835843 1.340661 8.877948 23 C 8.450490 7.932160 6.804236 2.298064 7.752219 24 C 8.842347 7.968570 6.989954 1.332645 6.837375 25 C 10.262445 9.269794 8.351276 2.430962 5.370098 26 C 11.269245 10.438380 9.436150 3.704619 4.818498 27 C 12.583736 11.653980 10.700493 4.843757 3.498982 28 C 12.974713 11.826411 10.995220 5.043822 2.586985 29 C 12.117559 10.814561 10.085946 4.204692 3.500366 30 C 10.749769 9.497680 8.737524 2.823691 4.818168 31 C 14.377157 13.174346 12.375910 6.440304 1.158976 32 H 2.146073 2.093179 3.116517 8.865738 16.320038 33 H 2.146637 3.226606 2.126069 6.600000 14.041996 34 H 3.986619 4.119348 3.586010 5.788196 13.128231 35 H 6.246951 5.343548 5.862460 7.799060 14.376455 36 H 6.182181 4.674791 4.144178 2.545855 9.701791 37 H 9.183068 8.835874 7.652652 3.329590 7.685622 38 H 11.127278 10.504595 9.411495 4.059606 5.615660 39 H 13.387702 12.560111 11.556582 5.802918 3.480617 40 H 12.604438 11.153030 10.533910 4.841947 3.481945 41 H 10.143168 8.746761 8.094915 2.463338 5.634118 42 H 4.202122 2.490421 2.046795 4.746055 11.935390 43 H 4.000006 3.233961 2.078026 4.609271 11.868573 11 12 13 14 15 11 C 0.000000 12 C 2.086316 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249274 3.197754 1.546399 0.000000 15 C 3.984042 3.592354 2.540081 1.555157 0.000000 16 C 4.081719 3.709264 3.552288 2.553961 1.394116 17 C 4.485625 4.663093 4.678778 3.815436 2.384124 18 C 4.847794 5.426175 5.058393 4.340417 2.785649 19 C 4.741965 5.335278 4.410792 3.855618 2.433616 20 C 4.282412 4.464680 3.141439 2.575060 1.390604 21 C 5.592754 4.603355 2.497443 1.472522 2.425416 22 C 6.770790 5.501940 3.562970 2.556026 3.608961 23 C 8.786022 7.184755 5.606679 4.706807 5.825925 24 C 8.968065 7.606342 5.666949 4.772798 5.748170 25 C 10.324672 9.031853 6.987481 6.140734 7.022873 26 C 11.442099 10.006141 8.098182 7.267253 8.223386 27 C 12.700829 11.326678 9.333783 8.525222 9.418220 28 C 12.948108 11.755969 9.596199 8.809801 9.573114 29 C 11.978222 10.945864 8.685502 7.912893 8.569991 30 C 10.639235 9.576086 7.346308 6.542735 7.242263 31 C 14.317995 13.163548 10.968470 10.203217 10.926066 32 H 1.077335 3.125969 4.441443 5.199536 4.728753 33 H 3.142880 1.075933 2.840743 3.308825 3.995763 34 H 4.282106 3.495291 3.790394 2.785244 2.174722 35 H 5.598792 6.358745 6.126812 5.422442 3.867315 36 H 5.844243 5.198172 2.903765 2.187073 2.666865 37 H 9.624072 7.911686 6.513330 5.650286 6.786140 38 H 11.426913 9.846770 8.134419 7.308620 8.355193 39 H 13.573582 12.114445 10.208691 9.407722 10.344252 40 H 12.357051 11.479111 9.141001 8.408386 8.944439 41 H 9.923924 9.025079 6.717533 5.936739 6.512922 42 H 3.739529 3.331359 1.083224 2.176254 2.843718 43 H 4.119797 2.786502 1.087926 2.150642 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550701 4.677723 4.974498 4.273515 2.991214 22 C 4.497206 5.667522 6.084627 5.491583 4.283300 23 C 6.433439 7.632055 8.226969 7.791532 6.642427 24 C 6.547987 7.637588 8.002280 7.396738 6.291631 25 C 7.853325 8.855822 9.102848 8.433907 7.407379 26 C 8.964055 10.004483 10.345949 9.747395 8.710710 27 C 10.189016 11.167637 11.419623 10.775150 9.795610 28 C 10.430967 11.308454 11.391149 10.650532 9.754424 29 C 9.500123 10.312219 10.280147 9.467316 8.615188 30 C 8.177343 9.045249 9.079725 8.286942 7.365947 31 C 11.789928 12.620284 12.642735 11.881113 11.038006 32 H 4.729227 4.848755 5.041806 5.011849 4.815535 33 H 4.036453 5.143752 6.065117 6.030922 5.070606 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948715 4.855135 4.842916 3.902199 2.688039 37 H 7.290105 8.496600 9.169817 8.804042 7.668147 38 H 8.999328 10.108037 10.586680 10.078832 8.998266 39 H 11.063540 12.066926 12.379503 11.778151 10.786639 40 H 9.919666 10.634344 10.463426 9.584566 8.825388 41 H 7.519228 8.317574 8.238590 7.371700 6.491847 42 H 4.060301 5.003694 5.087464 4.185640 2.943759 43 H 4.395974 5.619329 6.096596 5.470390 4.169479 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515219 2.218117 1.404084 0.000000 25 C 4.792430 3.598290 2.551852 1.467539 0.000000 26 C 6.004183 4.716138 3.012333 2.499827 1.397100 27 C 7.200495 5.971302 4.393825 3.765318 2.413226 28 C 7.394432 6.315386 5.204328 4.250430 2.783114 29 C 6.455589 5.537946 4.960784 3.745437 2.413816 30 C 5.092607 4.157580 3.789335 2.470634 1.398124 31 C 8.773062 7.727935 6.606961 5.678414 4.211123 32 H 6.503653 7.732522 9.807536 9.938760 11.272441 33 H 4.631633 5.287282 6.662890 7.261683 8.710597 34 H 3.879963 4.602657 6.243934 6.587550 7.955464 35 H 6.012227 7.084222 9.178114 8.922899 9.965443 36 H 1.080704 2.083065 4.441433 3.854082 4.912416 37 H 4.818310 3.473108 1.077488 2.232655 2.933939 38 H 6.183203 4.826876 2.704195 2.736411 2.159554 39 H 8.131420 6.855861 5.044655 4.638417 3.393149 40 H 6.937087 6.179304 5.903196 4.610612 3.394477 41 H 4.466048 3.771738 4.062185 2.659465 2.142663 42 H 2.683857 3.863079 6.046914 5.865855 7.061317 43 H 2.811377 3.521800 5.224723 5.426351 6.748064 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785012 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423544 13.663371 13.857822 12.841804 11.519258 33 H 9.571755 10.922384 11.468969 10.768539 9.397751 34 H 8.950829 10.230277 10.611987 9.794541 8.452747 35 H 11.204999 12.235115 12.155544 11.027889 9.879938 36 H 6.234444 7.305036 7.293898 6.206730 4.909729 37 H 2.874396 4.204700 5.250120 5.291924 4.306351 38 H 1.080104 2.124024 3.375485 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387705 3.864593 3.385219 2.139423 1.079656 42 H 8.256129 9.406256 9.520424 8.510168 7.224771 43 H 7.745654 8.999792 9.366554 8.566497 7.241144 31 32 33 34 35 31 C 0.000000 32 H 15.211903 0.000000 33 H 12.888581 4.154639 0.000000 34 H 11.997295 5.009406 3.572260 0.000000 35 H 13.365365 5.625230 7.019791 4.248423 0.000000 36 H 8.610298 6.655274 5.400995 4.512645 5.829791 37 H 6.580150 10.663072 7.284534 6.992186 10.106241 38 H 4.566831 12.441886 9.307512 8.857405 11.472487 39 H 2.665477 14.556796 11.644496 11.036632 13.196217 40 H 2.667042 13.167223 11.389153 10.313670 11.154594 41 H 4.582822 10.756393 8.957246 7.908374 9.025074 42 H 10.843720 4.579112 3.826537 4.525510 6.120842 43 H 10.742689 5.144392 2.779157 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585177 2.201494 0.000000 39 H 8.301862 4.644658 2.446030 0.000000 40 H 6.531415 6.313603 4.946140 4.292323 0.000000 41 H 4.104420 4.788724 4.288762 4.944385 2.472119 42 H 2.671295 7.015219 8.421371 10.333245 8.852912 43 H 3.371087 6.043247 7.693437 9.814084 9.103023 41 42 43 41 H 0.000000 42 H 6.493596 0.000000 43 H 6.735225 1.779717 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): 0.3356619 0.0584123 0.0556087 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 2821.9894116174 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 = 2821.9542214895 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= 0.000072 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 224. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 2120 1824. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 224. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3169 985. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.64D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001227 -0.000000250 -0.000000562 2 9 -0.000001724 0.000002891 0.000000618 3 9 0.000001010 -0.000000051 0.000000373 4 8 -0.000001607 0.000000002 -0.000000589 5 1 -0.000001752 0.000000721 -0.000000350 6 7 -0.000002394 -0.000000414 -0.000001162 7 7 -0.000000847 -0.000000665 -0.000000621 8 7 -0.000001244 -0.000000866 -0.000000887 9 7 0.000000654 -0.000000294 0.000000037 10 7 0.000003644 -0.000000755 0.000001060 11 6 -0.000001603 -0.000000373 -0.000000837 12 6 -0.000002210 -0.000000618 -0.000001031 13 6 -0.000000690 -0.000000984 -0.000000596 14 6 -0.000000677 -0.000000009 -0.000000246 15 6 -0.000000469 0.000000742 0.000000170 16 6 -0.000001254 0.000001524 0.000000132 17 6 -0.000001058 0.000002217 0.000000566 18 6 -0.000000120 0.000002191 0.000000972 19 6 0.000000601 0.000001366 0.000000928 20 6 0.000000365 0.000000873 0.000000419 21 6 0.000000033 -0.000000237 -0.000000150 22 6 -0.000000086 -0.000000162 -0.000000095 23 6 -0.000000637 -0.000000357 -0.000000448 24 6 0.000000280 -0.000000414 0.000000057 25 6 0.000001059 -0.000000444 0.000000194 26 6 0.000000793 -0.000000613 -0.000000016 27 6 0.000001451 -0.000000649 0.000000278 28 6 0.000002402 -0.000000647 0.000000594 29 6 0.000002630 -0.000000459 0.000000818 30 6 0.000001989 -0.000000447 0.000000561 31 6 0.000003046 -0.000000690 0.000000899 32 1 -0.000001532 -0.000000282 -0.000000728 33 1 -0.000002655 -0.000000715 -0.000001320 34 1 -0.000001935 0.000001509 -0.000000045 35 1 -0.000000046 0.000002816 0.000001242 36 1 0.000000760 -0.000000179 0.000000206 37 1 -0.000001025 -0.000000442 -0.000000564 38 1 0.000000069 -0.000000669 -0.000000290 39 1 0.000001239 -0.000000789 0.000000125 40 1 0.000003381 -0.000000441 0.000001106 41 1 0.000002174 -0.000000293 0.000000699 42 1 0.000000086 -0.000001165 -0.000000506 43 1 -0.000000873 -0.000001476 -0.000001011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003644 RMS 0.000001160 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 0.000000027 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 21 22 23 24 117 DE= -2.27D-11 DEPred=-1.01D-11 R= 2.24D+00 Trust test= 2.24D+00 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00087 0.00330 0.00505 0.00618 0.00958 Eigenvalues --- 0.01175 0.01343 0.01523 0.01620 0.01839 Eigenvalues --- 0.01871 0.01880 0.01973 0.02087 0.02118 Eigenvalues --- 0.02119 0.02137 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02328 0.02387 0.02478 0.02504 0.02517 Eigenvalues --- 0.02723 0.02936 0.03941 0.04750 0.05427 Eigenvalues --- 0.05554 0.06405 0.06600 0.07185 0.07352 Eigenvalues --- 0.07947 0.08364 0.09123 0.11865 0.12712 Eigenvalues --- 0.14251 0.15806 0.15862 0.15944 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16086 0.16098 Eigenvalues --- 0.16142 0.16759 0.20177 0.21427 0.22088 Eigenvalues --- 0.22722 0.23004 0.23186 0.23732 0.23816 Eigenvalues --- 0.24015 0.24370 0.24807 0.24921 0.25036 Eigenvalues --- 0.25194 0.25724 0.25876 0.26031 0.27132 Eigenvalues --- 0.28513 0.29904 0.33118 0.34241 0.34727 Eigenvalues --- 0.34949 0.35360 0.35519 0.35800 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36113 0.36337 Eigenvalues --- 0.36458 0.36529 0.36839 0.37991 0.40981 Eigenvalues --- 0.41111 0.41398 0.42074 0.42544 0.42971 Eigenvalues --- 0.44014 0.45219 0.45553 0.46210 0.46380 Eigenvalues --- 0.46630 0.47176 0.47477 0.47848 0.49768 Eigenvalues --- 0.50311 0.52083 0.52478 0.52642 0.53453 Eigenvalues --- 0.54005 0.54740 0.55055 0.57044 0.57658 Eigenvalues --- 0.60904 0.67139 1.28851 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-1.28460656D-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: 0.44050 0.55950 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002680 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 3.33857 0.00000 0.00000 0.00000 0.00000 3.33857 R2 3.16845 -0.00000 -0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 -0.00000 -0.00000 0.00000 0.00000 2.54961 R4 2.60348 -0.00000 0.00000 0.00000 0.00000 2.60348 R5 1.82366 -0.00000 -0.00000 -0.00000 -0.00000 1.82366 R6 2.66043 0.00000 0.00000 0.00000 0.00000 2.66043 R7 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R8 2.49036 0.00000 0.00000 0.00000 0.00000 2.49036 R9 2.55377 0.00000 0.00000 -0.00000 0.00000 2.55377 R10 2.48893 -0.00000 0.00000 0.00000 0.00000 2.48893 R11 2.53972 -0.00000 -0.00000 -0.00000 -0.00000 2.53972 R12 2.71945 0.00000 0.00000 0.00000 0.00000 2.71945 R13 2.53348 -0.00000 0.00000 -0.00000 0.00000 2.53348 R14 2.51833 0.00000 -0.00000 0.00000 0.00000 2.51833 R15 2.19015 0.00000 -0.00000 -0.00000 -0.00000 2.19015 R16 2.03587 0.00000 0.00000 0.00000 0.00000 2.03587 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92227 -0.00000 0.00000 -0.00000 -0.00000 2.92227 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05588 -0.00000 0.00000 0.00000 0.00000 2.05588 R21 2.93882 0.00000 -0.00000 -0.00000 -0.00000 2.93882 R22 2.78266 -0.00000 -0.00000 -0.00000 -0.00000 2.78266 R23 2.63450 0.00000 -0.00000 -0.00000 -0.00000 2.63450 R24 2.62786 0.00000 0.00000 0.00000 0.00000 2.62786 R25 2.61310 0.00000 0.00000 0.00000 0.00000 2.61310 R26 2.03952 -0.00000 -0.00000 0.00000 -0.00000 2.03952 R27 2.63003 -0.00000 -0.00000 -0.00000 -0.00000 2.63003 R28 2.61775 -0.00000 0.00000 0.00000 0.00000 2.61775 R29 2.05252 0.00000 0.00000 0.00000 0.00000 2.05252 R30 2.58171 -0.00000 -0.00000 -0.00000 -0.00000 2.58171 R31 2.60113 0.00000 -0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00096 D96 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D97 3.13939 -0.00000 -0.00000 0.00000 -0.00000 3.13939 D98 -0.00193 -0.00000 -0.00000 0.00000 -0.00000 -0.00193 D99 0.00110 -0.00000 -0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 -0.00000 0.00000 -0.00000 -3.14121 D101 -3.14076 -0.00000 -0.00000 -0.00000 -0.00000 -3.14077 D102 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14053 0.00000 0.00000 -0.00000 0.00000 -3.14053 D106 -0.00037 -0.00000 0.00000 -0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.126444D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232988 5.345030 7.761932 2 9 0 -0.190507 7.364956 1.404118 3 9 0 2.984920 10.101591 4.850508 4 8 0 2.750453 5.900376 5.089308 5 1 0 1.807514 5.708604 5.015877 6 7 0 4.881589 6.221706 1.538580 7 7 0 4.823725 8.230828 2.567277 8 7 0 4.701906 7.230225 3.467404 9 7 0 1.897488 7.717778 8.766771 10 7 0 -0.126121 9.166919 15.928871 11 6 0 4.932426 7.573719 1.431011 12 6 0 4.726899 6.044479 2.835256 13 6 0 4.432866 7.515266 4.852069 14 6 0 2.936210 7.293472 5.171724 15 6 0 2.054724 8.057731 4.143423 16 6 0 1.276309 7.346433 3.231456 17 6 0 0.556280 8.057445 2.289046 18 6 0 0.540327 9.448887 2.264294 19 6 0 1.343760 10.158564 3.141664 20 6 0 2.091771 9.443500 4.033641 21 6 0 2.580966 7.822247 6.499323 22 6 0 2.227450 7.106035 7.620355 23 6 0 1.797230 5.503446 9.373219 24 6 0 1.660100 6.849269 9.749259 25 6 0 1.279789 7.324117 11.084756 26 6 0 1.086457 6.437881 12.147346 27 6 0 0.724786 6.907748 13.396091 28 6 0 0.552448 8.280026 13.595321 29 6 0 0.745418 9.175293 12.538751 30 6 0 1.106520 8.695444 11.294968 31 6 0 0.178045 8.769363 14.883568 32 1 0 5.059811 8.087032 0.492431 33 1 0 4.632986 5.108150 3.356888 34 1 0 1.257848 6.267788 3.199757 35 1 0 -0.142547 9.934025 1.572889 36 1 0 2.587619 8.896363 6.618275 37 1 0 1.651087 4.629205 9.985857 38 1 0 1.220069 5.374657 12.011963 39 1 0 0.576744 6.220012 14.215273 40 1 0 0.611341 10.235034 12.697893 41 1 0 1.257341 9.376959 10.471289 42 1 0 4.710497 8.546193 5.035052 43 1 0 5.017467 6.852208 5.486244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097551 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802505 4.447515 4.551040 0.965040 0.000000 6 N 6.820099 5.201082 5.442400 4.153633 4.669562 7 N 6.482607 5.219692 3.477657 4.011247 4.631931 8 N 5.300235 5.311403 3.620187 2.864829 3.618095 9 N 2.598499 7.661127 4.711920 4.189777 4.256064 10 N 9.320468 14.636245 11.544796 11.680800 11.610010 11 C 7.234264 5.127255 4.677165 4.576486 5.108326 12 C 5.566054 5.288922 4.853440 3.001309 3.659335 13 C 4.244608 5.769448 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407841 1.951935 15 C 4.525940 3.608988 2.354272 2.456200 2.518072 16 C 5.044409 2.343300 3.623751 2.777732 2.479682 17 C 6.334116 1.349196 4.078959 4.160386 3.810282 18 C 7.066171 2.369977 3.618088 5.045523 4.813179 19 C 6.731100 3.630053 2.369978 4.889199 4.850761 20 C 5.542342 4.055062 1.377705 3.755267 3.872343 21 C 2.802119 5.818187 2.842038 2.389656 2.695613 22 C 1.766696 6.674965 4.149599 2.851902 2.985376 23 C 1.676672 8.421573 6.558084 4.406595 4.362182 24 C 2.557422 8.563413 6.027479 4.878976 4.871114 25 C 3.983282 9.791741 7.034749 6.335241 6.302354 26 C 4.662694 10.858502 8.382767 7.271430 7.204833 27 C 6.038254 12.035540 9.398714 8.609341 8.534532 28 C 6.742911 12.248051 9.257795 9.101989 9.044018 29 C 6.300935 11.319599 8.061172 8.380897 8.351025 30 C 4.997655 10.063866 6.858331 7.001795 6.988533 31 C 8.164959 13.557425 10.503127 10.525013 10.459194 32 H 8.267717 5.377583 5.230339 5.589801 6.057716 33 H 5.022003 5.672087 5.466395 2.678215 3.331079 34 H 4.755609 2.554570 4.517278 2.435830 1.978159 35 H 8.062648 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103329 2.176103 3.367520 3.652130 37 H 2.407666 9.193588 7.622200 5.176936 5.088249 38 H 4.369171 10.884733 8.760425 7.109262 7.028644 39 H 6.719699 12.885079 10.419443 9.386715 9.295441 40 H 7.134815 11.680311 8.199582 9.014190 8.996264 41 H 4.954690 9.399894 5.924762 6.578885 6.597048 42 H 4.880714 6.212797 2.330436 3.293185 4.059507 43 H 3.899187 6.636991 3.885086 2.490561 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961773 6.874577 6.015460 0.000000 10 N 15.518759 14.279686 13.503658 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781472 14.308885 13 C 3.585227 2.425917 1.439071 4.668410 12.091645 14 C 4.258276 3.350297 2.454870 3.766078 11.340365 15 C 4.259972 3.190857 2.854705 4.638495 12.036742 16 C 4.138706 3.715838 3.435679 5.582425 12.903694 17 C 4.758302 4.280018 4.388512 6.623831 13.701876 18 C 5.457831 4.463515 4.867101 6.864461 13.683724 19 C 5.530367 4.019482 4.467484 6.156775 12.909553 20 C 4.938458 3.329320 3.468720 5.041665 12.103389 21 C 5.697680 4.545095 3.747187 2.370522 9.902163 22 C 6.694362 5.791321 4.835842 1.340661 8.877948 23 C 8.450487 7.932158 6.804232 2.298064 7.752218 24 C 8.842345 7.968569 6.989951 1.332645 6.837375 25 C 10.262443 9.269793 8.351273 2.430962 5.370098 26 C 11.269236 10.438370 9.436137 3.704618 4.818498 27 C 12.583728 11.653971 10.700481 4.843757 3.498982 28 C 12.974711 11.826410 10.995216 5.043823 2.586985 29 C 12.117563 10.814569 10.085952 4.204693 3.500366 30 C 10.749773 9.497688 8.737530 2.823693 4.818168 31 C 14.377155 13.174346 12.375907 6.440304 1.158976 32 H 2.146073 2.093179 3.116517 8.865739 16.320040 33 H 2.146638 3.226606 2.126069 6.599996 14.041989 34 H 3.986620 4.119349 3.586009 5.788200 13.128239 35 H 6.246954 5.343552 5.862461 7.799066 14.376471 36 H 6.182183 4.674793 4.144178 2.545855 9.701793 37 H 9.183065 8.835873 7.652649 3.329590 7.685618 38 H 11.127263 10.504578 9.411473 4.059604 5.615660 39 H 13.387690 12.560097 11.556565 5.802917 3.480617 40 H 12.604446 11.153044 10.533922 4.841949 3.481945 41 H 10.143179 8.746778 8.094931 2.463341 5.634118 42 H 4.202122 2.490420 2.046795 4.746052 11.935386 43 H 4.000006 3.233961 2.078026 4.609266 11.868565 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249276 3.197754 1.546399 0.000000 15 C 3.984046 3.592354 2.540080 1.555157 0.000000 16 C 4.081722 3.709263 3.552287 2.553961 1.394116 17 C 4.485629 4.663093 4.678778 3.815436 2.384124 18 C 4.847799 5.426175 5.058392 4.340417 2.785649 19 C 4.741970 5.335279 4.410792 3.855618 2.433616 20 C 4.282416 4.464680 3.141439 2.575060 1.390604 21 C 5.592756 4.603355 2.497442 1.472522 2.425417 22 C 6.770790 5.501938 3.562968 2.556026 3.608963 23 C 8.786020 7.184751 5.606675 4.706807 5.825928 24 C 8.968065 7.606338 5.666944 4.772798 5.748173 25 C 10.324672 9.031849 6.987476 6.140734 7.022878 26 C 11.442091 10.006129 8.098166 7.267251 8.223396 27 C 12.700822 11.326667 9.333769 8.525221 9.418230 28 C 12.948108 11.755965 9.596195 8.809801 9.573119 29 C 11.978228 10.945867 8.685508 7.912895 8.569991 30 C 10.639242 9.576090 7.346316 6.542737 7.242262 31 C 14.317995 13.163544 10.968466 10.203218 10.926072 32 H 1.077335 3.125969 4.441443 5.199538 4.728758 33 H 3.142880 1.075933 2.840743 3.308823 3.995761 34 H 4.282108 3.495289 3.790393 2.785244 2.174722 35 H 5.598798 6.358745 6.126812 5.422442 3.867315 36 H 5.844246 5.198172 2.903765 2.187073 2.666865 37 H 9.624071 7.911683 6.513327 5.650287 6.786144 38 H 11.426899 9.846750 8.134394 7.308616 8.355205 39 H 13.573571 12.114429 10.208671 9.407719 10.344264 40 H 12.357062 11.479119 9.141015 8.408390 8.944437 41 H 9.923938 9.025090 6.717552 5.936743 6.512915 42 H 3.739528 3.331358 1.083224 2.176254 2.843717 43 H 4.119797 2.786502 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550702 4.677724 4.974499 4.273515 2.991215 22 C 4.497210 5.667526 6.084631 5.491585 4.283301 23 C 6.433445 7.632062 8.226976 7.791536 6.642430 24 C 6.547993 7.637596 8.002287 7.396743 6.291634 25 C 7.853332 8.855831 9.102857 8.433913 7.407383 26 C 8.964073 10.004507 10.345972 9.747410 8.710718 27 C 10.189034 11.167660 11.419646 10.775166 9.795619 28 C 10.430976 11.308466 11.391161 10.650541 9.754430 29 C 9.500121 10.312216 10.280145 9.467316 8.615190 30 C 8.177339 9.045244 9.079720 8.286940 7.365947 31 C 11.789937 12.620296 12.642748 11.881123 11.038013 32 H 4.729232 4.848761 5.041814 5.011857 4.815541 33 H 4.036450 5.143750 6.065116 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948716 4.855135 4.842916 3.902199 2.688039 37 H 7.290111 8.496607 9.169823 8.804046 7.668149 38 H 8.999354 10.108070 10.586711 10.078853 8.998276 39 H 11.063564 12.066958 12.379534 11.778171 10.786650 40 H 9.919658 10.634332 10.463414 9.584560 8.825387 41 H 7.519213 8.317554 8.238571 7.371688 6.491842 42 H 4.060299 5.003693 5.087463 4.185639 2.943758 43 H 4.395974 5.619329 6.096596 5.470390 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404084 0.000000 25 C 4.792430 3.598290 2.551851 1.467538 0.000000 26 C 6.004181 4.716136 3.012332 2.499826 1.397100 27 C 7.200494 5.971301 4.393825 3.765318 2.413226 28 C 7.394432 6.315386 5.204327 4.250429 2.783114 29 C 6.455591 5.537947 4.960782 3.745437 2.413816 30 C 5.092610 4.157581 3.789334 2.470634 1.398124 31 C 8.773062 7.727935 6.606960 5.678414 4.211122 32 H 6.503655 7.732524 9.807536 9.938760 11.272442 33 H 4.631631 5.287278 6.662884 7.261677 8.710590 34 H 3.879964 4.602660 6.243940 6.587556 7.955471 35 H 6.012228 7.084226 9.178121 8.922907 9.965454 36 H 1.080704 2.083065 4.441432 3.854082 4.912416 37 H 4.818310 3.473108 1.077488 2.232654 2.933937 38 H 6.183198 4.826874 2.704195 2.736410 2.159553 39 H 8.131417 6.855859 5.044654 4.638417 3.393148 40 H 6.937091 6.179306 5.903195 4.610612 3.394477 41 H 4.466053 3.771741 4.062184 2.659465 2.142663 42 H 2.683857 3.863078 6.046911 5.865852 7.061313 43 H 2.811376 3.521796 5.224716 5.426344 6.748056 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423538 13.663367 13.857824 12.841812 11.519266 33 H 9.571740 10.922371 11.468962 10.768540 9.397753 34 H 8.950847 10.230294 10.611995 9.794538 8.452742 35 H 11.205026 12.235143 12.155558 11.027886 9.879932 36 H 6.234441 7.305034 7.293899 6.206734 4.909734 37 H 2.874395 4.204698 5.250117 5.291920 4.306347 38 H 1.080104 2.124024 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256111 9.406240 9.520421 8.510177 7.224782 43 H 7.745630 8.999770 9.366545 8.566503 7.241153 31 32 33 34 35 31 C 0.000000 32 H 15.211905 0.000000 33 H 12.888574 4.154640 0.000000 34 H 11.997304 5.009410 3.572256 0.000000 35 H 13.365380 5.625238 7.019789 4.248423 0.000000 36 H 8.610299 6.655277 5.400994 4.512645 5.829791 37 H 6.580147 10.663072 7.284528 6.992192 10.106249 38 H 4.566832 12.441874 9.307490 8.857431 11.472525 39 H 2.665477 14.556787 11.644478 11.036656 13.196255 40 H 2.667042 13.167235 11.389159 10.313660 11.154580 41 H 4.582822 10.756407 8.957255 7.908358 9.025050 42 H 10.843716 4.579111 3.826537 4.525509 6.120840 43 H 10.742680 5.144391 2.779158 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585171 2.201495 0.000000 39 H 8.301859 4.644657 2.446030 0.000000 40 H 6.531421 6.313598 4.946141 4.292323 0.000000 41 H 4.104428 4.788720 4.288762 4.944385 2.472119 42 H 2.671296 7.015216 8.421343 10.333222 8.852931 43 H 3.371087 6.043241 7.693399 9.814053 9.103039 41 42 43 41 H 0.000000 42 H 6.493622 0.000000 43 H 6.735249 1.779717 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): 0.3356620 0.0584122 0.0556087 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 2821.9891795311 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 = 2821.9539894078 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 584. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2671 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1824. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2475 1688. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.61D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001205 -0.000000251 -0.000000570 2 9 -0.000001742 0.000002888 0.000000624 3 9 0.000001043 -0.000000007 0.000000399 4 8 -0.000001620 0.000000076 -0.000000588 5 1 -0.000001766 0.000000698 -0.000000365 6 7 -0.000002444 -0.000000418 -0.000001130 7 7 -0.000000841 -0.000000646 -0.000000607 8 7 -0.000001233 -0.000000781 -0.000000825 9 7 0.000000621 -0.000000285 0.000000103 10 7 0.000003632 -0.000000758 0.000001057 11 6 -0.000001598 -0.000000435 -0.000000807 12 6 -0.000002173 -0.000000643 -0.000001125 13 6 -0.000000643 -0.000000956 -0.000000681 14 6 -0.000000699 -0.000000057 -0.000000298 15 6 -0.000000497 0.000000736 0.000000152 16 6 -0.000001213 0.000001488 0.000000208 17 6 -0.000001036 0.000002190 0.000000581 18 6 -0.000000147 0.000002202 0.000000930 19 6 0.000000557 0.000001495 0.000000861 20 6 0.000000358 0.000000733 0.000000477 21 6 0.000000032 -0.000000169 -0.000000066 22 6 -0.000000107 -0.000000223 -0.000000137 23 6 -0.000000630 -0.000000382 -0.000000420 24 6 0.000000346 -0.000000382 -0.000000042 25 6 0.000001037 -0.000000462 0.000000191 26 6 0.000000767 -0.000000610 0.000000035 27 6 0.000001431 -0.000000665 0.000000251 28 6 0.000002381 -0.000000618 0.000000653 29 6 0.000002660 -0.000000490 0.000000819 30 6 0.000001991 -0.000000398 0.000000582 31 6 0.000003084 -0.000000708 0.000000840 32 1 -0.000001538 -0.000000279 -0.000000715 33 1 -0.000002633 -0.000000716 -0.000001331 34 1 -0.000001930 0.000001510 -0.000000067 35 1 -0.000000028 0.000002816 0.000001255 36 1 0.000000762 -0.000000204 0.000000202 37 1 -0.000001023 -0.000000431 -0.000000586 38 1 0.000000043 -0.000000659 -0.000000279 39 1 0.000001229 -0.000000788 0.000000115 40 1 0.000003393 -0.000000434 0.000001106 41 1 0.000002193 -0.000000299 0.000000707 42 1 0.000000076 -0.000001183 -0.000000500 43 1 -0.000000888 -0.000001493 -0.000001009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003632 RMS 0.000001160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000030 RMS 0.000000007 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 21 22 23 24 118 DE= 1.36D-12 DEPred=-1.13D-11 R=-1.21D-01 Trust test=-1.21D-01 RLast= 8.59D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00079 0.00340 0.00510 0.00618 0.00967 Eigenvalues --- 0.01176 0.01343 0.01524 0.01620 0.01840 Eigenvalues --- 0.01873 0.01887 0.01971 0.02090 0.02119 Eigenvalues --- 0.02120 0.02142 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02291 Eigenvalues --- 0.02329 0.02383 0.02478 0.02505 0.02520 Eigenvalues --- 0.02724 0.02938 0.03943 0.04749 0.05431 Eigenvalues --- 0.05554 0.06404 0.06601 0.07186 0.07352 Eigenvalues --- 0.07948 0.08365 0.09132 0.11876 0.12714 Eigenvalues --- 0.14263 0.15809 0.15872 0.15948 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16086 0.16100 Eigenvalues --- 0.16142 0.16758 0.20179 0.21451 0.22092 Eigenvalues --- 0.22722 0.23006 0.23189 0.23741 0.23817 Eigenvalues --- 0.24028 0.24409 0.24809 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26037 0.27130 Eigenvalues --- 0.28514 0.29922 0.33124 0.34245 0.34737 Eigenvalues --- 0.34951 0.35370 0.35520 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36459 0.36529 0.36840 0.38036 0.40981 Eigenvalues --- 0.41109 0.41400 0.42090 0.42545 0.42970 Eigenvalues --- 0.44034 0.45219 0.45578 0.46211 0.46385 Eigenvalues --- 0.46632 0.47180 0.47476 0.47847 0.49776 Eigenvalues --- 0.50309 0.52076 0.52476 0.52632 0.53455 Eigenvalues --- 0.54012 0.54763 0.55076 0.57044 0.57653 Eigenvalues --- 0.60913 0.67198 1.28852 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-1.21206965D-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= 7.89715882D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002070 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 3.33857 -0.00000 0.00000 -0.00000 -0.00000 3.33857 R2 3.16845 -0.00000 0.00000 0.00000 0.00000 3.16845 R3 2.54961 0.00000 0.00000 -0.00000 -0.00000 2.54961 R4 2.60348 0.00000 0.00000 -0.00000 -0.00000 2.60348 R5 1.82366 0.00000 0.00000 -0.00000 -0.00000 1.82366 R6 2.66043 -0.00000 0.00000 -0.00000 -0.00000 2.66043 R7 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R8 2.49036 0.00000 0.00000 -0.00000 -0.00000 2.49036 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48893 0.00000 0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 -0.00000 0.00000 0.00000 0.00000 2.53972 R12 2.71945 -0.00000 0.00000 -0.00000 -0.00000 2.71945 R13 2.53348 -0.00000 0.00000 -0.00000 -0.00000 2.53348 R14 2.51833 0.00000 0.00000 0.00000 0.00000 2.51833 R15 2.19015 0.00000 0.00000 0.00000 0.00000 2.19015 R16 2.03587 -0.00000 0.00000 -0.00000 -0.00000 2.03587 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92227 0.00000 0.00000 -0.00000 -0.00000 2.92227 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05588 0.00000 0.00000 -0.00000 -0.00000 2.05588 R21 2.93882 -0.00000 0.00000 0.00000 0.00000 2.93882 R22 2.78266 -0.00000 0.00000 0.00000 0.00000 2.78266 R23 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R24 2.62786 0.00000 0.00000 0.00000 0.00000 2.62786 R25 2.61310 0.00000 0.00000 -0.00000 -0.00000 2.61310 R26 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R27 2.63003 0.00000 0.00000 0.00000 0.00000 2.63003 R28 2.61775 0.00000 0.00000 -0.00000 -0.00000 2.61775 R29 2.05252 -0.00000 0.00000 -0.00000 -0.00000 2.05252 R30 2.58171 0.00000 0.00000 0.00000 0.00000 2.58171 R31 2.60113 -0.00000 0.00000 0.00000 0.00000 2.60113 R32 2.04223 -0.00000 0.00000 -0.00000 -0.00000 2.04223 R33 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R34 2.03616 -0.00000 0.00000 -0.00000 -0.00000 2.03616 R35 2.77325 0.00000 0.00000 0.00000 0.00000 2.77325 R36 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R37 2.64207 0.00000 0.00000 0.00000 0.00000 2.64207 R38 2.61230 -0.00000 0.00000 -0.00000 -0.00000 2.61230 R39 2.04110 0.00000 0.00000 -0.00000 -0.00000 2.04110 R40 2.64058 -0.00000 0.00000 -0.00000 -0.00000 2.64058 R41 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R42 2.64229 -0.00000 0.00000 -0.00000 -0.00000 2.64229 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R45 2.04086 -0.00000 0.00000 -0.00000 -0.00000 2.04086 R46 2.04025 0.00000 0.00000 -0.00000 -0.00000 2.04025 A1 1.55281 0.00000 0.00000 0.00000 0.00000 1.55281 A2 1.90712 0.00000 0.00000 0.00000 0.00000 1.90712 A3 1.78887 -0.00000 0.00000 -0.00000 -0.00000 1.78887 A4 1.78510 0.00000 0.00000 -0.00000 -0.00000 1.78510 A5 1.91589 -0.00000 0.00000 -0.00000 -0.00000 1.91589 A6 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A7 2.25339 0.00000 0.00000 -0.00000 -0.00000 2.25339 A8 1.95723 -0.00000 0.00000 0.00000 0.00000 1.95723 A9 2.01034 -0.00000 0.00000 0.00000 0.00000 2.01034 A10 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 -0.00000 0.00000 -0.00000 -0.00000 2.12192 A12 1.92446 -0.00000 0.00000 0.00000 0.00000 1.92446 A13 2.21970 -0.00000 0.00000 -0.00000 -0.00000 2.21970 A14 2.13902 0.00000 0.00000 0.00000 0.00000 2.13902 A15 1.92989 0.00000 0.00000 -0.00000 -0.00000 1.92989 A16 1.87877 -0.00000 0.00000 0.00000 0.00000 1.87877 A17 1.91740 0.00000 0.00000 -0.00000 -0.00000 1.91740 A18 1.92798 -0.00000 0.00000 0.00000 0.00000 1.92798 A19 1.88826 0.00000 0.00000 -0.00000 -0.00000 1.88826 A20 1.92181 -0.00000 0.00000 0.00000 0.00000 1.92181 A21 1.83125 0.00000 0.00000 0.00000 0.00000 1.83125 A22 1.95281 -0.00000 0.00000 -0.00000 -0.00000 1.95281 A23 1.95658 0.00000 0.00000 0.00000 0.00000 1.95658 A24 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A25 1.94803 -0.00000 0.00000 0.00000 0.00000 1.94803 A26 1.85764 0.00000 0.00000 -0.00000 -0.00000 1.85764 A27 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A28 2.12566 0.00000 0.00000 0.00000 0.00000 2.12566 A29 2.06198 -0.00000 0.00000 0.00000 0.00000 2.06198 A30 2.06487 0.00000 0.00000 -0.00000 -0.00000 2.06487 A31 2.13967 -0.00000 0.00000 0.00000 0.00000 2.13967 A32 2.07712 -0.00000 0.00000 -0.00000 -0.00000 2.07712 A33 2.06157 -0.00000 0.00000 -0.00000 -0.00000 2.06157 A34 2.08879 -0.00000 0.00000 -0.00000 -0.00000 2.08879 A35 2.13195 0.00000 0.00000 0.00000 0.00000 2.13195 A36 2.08780 0.00000 0.00000 0.00000 0.00000 2.08780 A37 2.05453 -0.00000 0.00000 -0.00000 -0.00000 2.05453 A38 2.14004 -0.00000 0.00000 -0.00000 -0.00000 2.14004 A39 2.05210 -0.00000 0.00000 -0.00000 -0.00000 2.05210 A40 2.03362 0.00000 0.00000 0.00000 0.00000 2.03362 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.16342 0.00000 0.00000 0.00000 0.00000 2.16342 A43 2.22609 0.00000 0.00000 -0.00000 -0.00000 2.22609 A44 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 A45 2.01429 -0.00000 0.00000 0.00000 0.00000 2.01429 A46 1.96825 0.00000 0.00000 -0.00000 -0.00000 1.96825 A47 2.19335 0.00000 0.00000 0.00000 0.00000 2.19335 A48 2.12024 -0.00000 0.00000 0.00000 0.00000 2.12024 A49 1.95338 -0.00000 0.00000 -0.00000 -0.00000 1.95338 A50 2.10018 0.00000 0.00000 -0.00000 -0.00000 2.10017 A51 2.22961 -0.00000 0.00000 0.00000 0.00000 2.22961 A52 1.99306 -0.00000 0.00000 -0.00000 -0.00000 1.99306 A53 2.10157 -0.00000 0.00000 -0.00000 -0.00000 2.10157 A54 2.18851 0.00000 0.00000 0.00000 0.00000 2.18851 A55 2.12087 0.00000 0.00000 0.00000 0.00000 2.12087 A56 2.07865 0.00000 0.00000 -0.00000 -0.00000 2.07865 A57 2.08366 -0.00000 0.00000 -0.00000 -0.00000 2.08366 A58 2.10324 -0.00000 0.00000 0.00000 0.00000 2.10324 A59 2.10828 -0.00000 0.00000 0.00000 0.00000 2.10828 A60 2.07165 0.00000 0.00000 -0.00000 -0.00000 2.07165 A61 2.08848 0.00000 0.00000 0.00000 0.00000 2.08848 A62 2.09983 -0.00000 0.00000 -0.00000 -0.00000 2.09983 A63 2.09488 0.00000 0.00000 0.00000 0.00000 2.09488 A64 2.09907 0.00000 0.00000 -0.00000 -0.00000 2.09907 A65 2.09150 -0.00000 0.00000 0.00000 0.00000 2.09150 A66 2.09262 -0.00000 0.00000 0.00000 0.00000 2.09262 A67 2.08761 0.00000 0.00000 0.00000 0.00000 2.08761 A68 2.09416 0.00000 0.00000 -0.00000 -0.00000 2.09416 A69 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A70 2.10431 -0.00000 0.00000 0.00000 0.00000 2.10431 A71 2.07958 0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09930 0.00000 0.00000 -0.00000 -0.00000 2.09930 A73 3.14200 0.00000 0.00000 -0.00000 -0.00000 3.14200 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00594 0.00000 0.00000 0.00000 0.00000 -0.00594 D2 3.08046 0.00000 0.00000 0.00000 0.00000 3.08046 D3 0.00231 -0.00000 0.00000 0.00000 0.00000 0.00231 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13793 D5 -2.84931 -0.00000 0.00000 0.00000 0.00000 -2.84931 D6 -0.76889 0.00000 0.00000 0.00000 0.00000 -0.76889 D7 1.31659 0.00000 0.00000 0.00000 0.00000 1.31659 D8 0.00314 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0.00000 1.01622 D45 0.10710 -0.00000 0.00000 -0.00000 -0.00000 0.10710 D46 -3.02570 -0.00000 0.00000 -0.00000 -0.00000 -3.02571 D47 -1.94156 -0.00000 0.00000 -0.00000 -0.00000 -1.94156 D48 1.20882 -0.00000 0.00000 -0.00000 -0.00000 1.20882 D49 2.24751 -0.00000 0.00000 -0.00000 -0.00000 2.24751 D50 -0.88530 -0.00000 0.00000 -0.00000 -0.00000 -0.88530 D51 -3.08673 -0.00000 0.00000 -0.00000 -0.00000 -3.08673 D52 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D53 -0.02846 -0.00000 0.00000 0.00000 0.00000 -0.02846 D54 3.05321 0.00000 0.00000 -0.00000 -0.00000 3.05321 D55 0.03888 0.00000 0.00000 0.00000 0.00000 0.03888 D56 3.13427 0.00000 0.00000 0.00000 0.00000 3.13427 D57 -3.01772 -0.00000 0.00000 0.00000 0.00000 -3.01772 D58 0.07767 0.00000 0.00000 0.00000 0.00000 0.07767 D59 3.13592 0.00000 0.00000 0.00000 0.00000 3.13592 D60 -0.05089 -0.00000 0.00000 -0.00000 -0.00000 -0.05089 D61 0.05206 -0.00000 0.00000 0.00000 0.00000 0.05206 D62 -3.13475 -0.00000 0.00000 -0.00000 -0.00000 -3.13475 D63 -3.10158 0.00000 0.00000 -0.00000 -0.00000 -3.10158 D64 0.08206 0.00000 0.00000 0.00000 0.00000 0.08206 D65 0.08592 0.00000 0.00000 0.00000 0.00000 0.08592 D66 -3.01363 0.00000 0.00000 0.00000 0.00000 -3.01363 D67 -0.03782 -0.00000 0.00000 -0.00000 -0.00000 -0.03782 D68 3.05958 -0.00000 0.00000 -0.00000 -0.00000 3.05958 D69 3.05048 0.00000 0.00000 -0.00000 -0.00000 3.05048 D70 -0.04363 -0.00000 0.00000 -0.00000 -0.00000 -0.04363 D71 0.08518 -0.00000 0.00000 0.00000 0.00000 0.08518 D72 -3.11610 -0.00000 0.00000 0.00000 0.00000 -3.11610 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01683 -0.00000 0.00000 0.00000 0.00000 0.01683 D75 0.00174 0.00000 0.00000 -0.00000 -0.00000 0.00174 D76 3.13365 0.00000 0.00000 0.00000 0.00000 3.13365 D77 -3.13333 0.00000 0.00000 -0.00000 -0.00000 -3.13333 D78 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D79 -3.08873 -0.00000 0.00000 -0.00003 -0.00003 -3.08876 D80 0.05392 -0.00000 0.00000 -0.00003 -0.00003 0.05388 D81 0.06310 -0.00000 0.00000 -0.00003 -0.00003 0.06306 D82 -3.07744 -0.00000 0.00000 -0.00003 -0.00003 -3.07747 D83 -3.13849 0.00000 0.00000 0.00000 0.00000 -3.13849 D84 0.00762 -0.00000 0.00000 -0.00000 -0.00000 0.00762 D85 0.00205 0.00000 0.00000 -0.00000 -0.00000 0.00205 D86 -3.13503 -0.00000 0.00000 -0.00000 -0.00000 -3.13504 D87 3.13865 0.00000 0.00000 -0.00000 -0.00000 3.13865 D88 -0.00152 -0.00000 0.00000 -0.00000 -0.00000 -0.00152 D89 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D90 3.14110 -0.00000 0.00000 0.00000 0.00000 3.14110 D91 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13655 0.00000 0.00000 0.00000 0.00000 3.13655 D94 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00379 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14090 0.00000 0.00000 -0.00000 -0.00000 3.14090 D97 3.13939 0.00000 0.00000 0.00000 0.00000 3.13939 D98 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D106 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.866865D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233001 5.345030 7.761934 2 9 0 -0.190512 7.364941 1.404127 3 9 0 2.984914 10.101591 4.850505 4 8 0 2.750464 5.900375 5.089310 5 1 0 1.807525 5.708600 5.015880 6 7 0 4.881589 6.221714 1.538577 7 7 0 4.823718 8.230836 2.567273 8 7 0 4.701908 7.230233 3.467400 9 7 0 1.897493 7.717778 8.766772 10 7 0 -0.126131 9.166922 15.928866 11 6 0 4.932419 7.573727 1.431007 12 6 0 4.726905 6.044487 2.835253 13 6 0 4.432870 7.515272 4.852066 14 6 0 2.936216 7.293472 5.171724 15 6 0 2.054723 8.057727 4.143426 16 6 0 1.276309 7.346425 3.231462 17 6 0 0.556274 8.057434 2.289053 18 6 0 0.540315 9.448876 2.264300 19 6 0 1.343748 10.158556 3.141667 20 6 0 2.091764 9.443496 4.033642 21 6 0 2.580972 7.822247 6.499324 22 6 0 2.227457 7.106035 7.620357 23 6 0 1.797240 5.503446 9.373221 24 6 0 1.660104 6.849269 9.749259 25 6 0 1.279791 7.324117 11.084756 26 6 0 1.086421 6.437878 12.147337 27 6 0 0.724748 6.907746 13.396081 28 6 0 0.552444 8.280027 13.595318 29 6 0 0.745451 9.175297 12.538757 30 6 0 1.106555 8.695447 11.294975 31 6 0 0.178038 8.769365 14.883565 32 1 0 5.059797 8.087040 0.492426 33 1 0 4.632999 5.108157 3.356885 34 1 0 1.257852 6.267780 3.199763 35 1 0 -0.142563 9.934010 1.572897 36 1 0 2.587621 8.896364 6.618275 37 1 0 1.651102 4.629204 9.985859 38 1 0 1.220004 5.374652 12.011948 39 1 0 0.576676 6.220008 14.215256 40 1 0 0.611401 10.235040 12.697905 41 1 0 1.257405 9.376964 10.471303 42 1 0 4.710497 8.546201 5.035049 43 1 0 5.017474 6.852216 5.486240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097547 0.000000 3 F 5.627315 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802503 4.447514 4.551040 0.965040 0.000000 6 N 6.820101 5.201082 5.442398 4.153633 4.669561 7 N 6.482608 5.219692 3.477654 4.011247 4.631930 8 N 5.300237 5.311404 3.620186 2.864829 3.618094 9 N 2.598499 7.661122 4.711920 4.189777 4.256063 10 N 9.320469 14.636233 11.544795 11.680800 11.610008 11 C 7.234265 5.127254 4.677162 4.576485 5.108324 12 C 5.566057 5.288923 4.853439 3.001310 3.659335 13 C 4.244610 5.769449 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407840 1.951935 15 C 4.525938 3.608988 2.354272 2.456200 2.518072 16 C 5.044406 2.343300 3.623751 2.777732 2.479680 17 C 6.334112 1.349196 4.078959 4.160386 3.810281 18 C 7.066167 2.369977 3.618087 5.045522 4.813178 19 C 6.731098 3.630053 2.369978 4.889199 4.850761 20 C 5.542341 4.055062 1.377704 3.755267 3.872343 21 C 2.802119 5.818185 2.842039 2.389656 2.695613 22 C 1.766696 6.674962 4.149599 2.851902 2.985375 23 C 1.676672 8.421566 6.558084 4.406595 4.362180 24 C 2.557422 8.563406 6.027480 4.878976 4.871112 25 C 3.983282 9.791733 7.034749 6.335241 6.302353 26 C 4.662695 10.858479 8.382769 7.271430 7.204826 27 C 6.038254 12.035517 9.398716 8.609341 8.534525 28 C 6.742911 12.248041 9.257795 9.101989 9.044016 29 C 6.300936 11.319603 8.061169 8.380898 8.351028 30 C 4.997655 10.063872 6.858328 7.001796 6.988537 31 C 8.164960 13.557414 10.503126 10.525013 10.459193 32 H 8.267717 5.377581 5.230336 5.589801 6.057713 33 H 5.022007 5.672090 5.466395 2.678217 3.331081 34 H 4.755606 2.554570 4.517278 2.435830 1.978157 35 H 8.062644 2.575053 4.533422 6.083172 5.788875 36 H 3.747757 6.103328 2.176103 3.367521 3.652130 37 H 2.407666 9.193581 7.622200 5.176936 5.088247 38 H 4.369171 10.884699 8.760429 7.109262 7.028632 39 H 6.719699 12.885048 10.419446 9.386714 9.295431 40 H 7.134816 11.680323 8.199577 9.014190 8.996271 41 H 4.954691 9.399914 5.924757 6.578886 6.597058 42 H 4.880716 6.212798 2.330436 3.293185 4.059507 43 H 3.899191 6.636991 3.885087 2.490560 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961774 6.874577 6.015462 0.000000 10 N 15.518761 14.279686 13.503661 7.582260 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781474 14.308888 13 C 3.585227 2.425917 1.439071 4.668412 12.091648 14 C 4.258275 3.350296 2.454870 3.766078 11.340365 15 C 4.259971 3.190855 2.854705 4.638493 12.036737 16 C 4.138706 3.715837 3.435680 5.582421 12.903686 17 C 4.758301 4.280017 4.388512 6.623826 13.701866 18 C 5.457830 4.463514 4.867102 6.864457 13.683713 19 C 5.530365 4.019480 4.467484 6.156772 12.909545 20 C 4.938457 3.329318 3.468719 5.041663 12.103384 21 C 5.697680 4.545094 3.747187 2.370522 9.902162 22 C 6.694362 5.791321 4.835843 1.340661 8.877948 23 C 8.450490 7.932160 6.804235 2.298064 7.752219 24 C 8.842347 7.968570 6.989954 1.332645 6.837375 25 C 10.262445 9.269794 8.351275 2.430962 5.370098 26 C 11.269242 10.438377 9.436147 3.704619 4.818498 27 C 12.583734 11.653978 10.700490 4.843757 3.498982 28 C 12.974713 11.826411 10.995219 5.043822 2.586985 29 C 12.117560 10.814563 10.085948 4.204693 3.500366 30 C 10.749770 9.497682 8.737525 2.823692 4.818168 31 C 14.377156 13.174346 12.375909 6.440304 1.158976 32 H 2.146073 2.093179 3.116517 8.865739 16.320039 33 H 2.146638 3.226606 2.126069 6.599999 14.041994 34 H 3.986620 4.119349 3.586010 5.788196 13.128233 35 H 6.246953 5.343551 5.862461 7.799061 14.376458 36 H 6.182182 4.674792 4.144178 2.545855 9.701792 37 H 9.183067 8.835874 7.652652 3.329590 7.685621 38 H 11.127274 10.504591 9.411489 4.059606 5.615660 39 H 13.387699 12.560108 11.556578 5.802917 3.480617 40 H 12.604440 11.153034 10.533913 4.841947 3.481945 41 H 10.143171 8.746765 8.094919 2.463339 5.634117 42 H 4.202122 2.490421 2.046795 4.746054 11.935389 43 H 4.000006 3.233961 2.078026 4.609270 11.868571 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249275 3.197754 1.546399 0.000000 15 C 3.984044 3.592354 2.540081 1.555157 0.000000 16 C 4.081721 3.709264 3.552288 2.553961 1.394116 17 C 4.485628 4.663094 4.678778 3.815436 2.384124 18 C 4.847797 5.426176 5.058393 4.340417 2.785649 19 C 4.741967 5.335279 4.410792 3.855618 2.433616 20 C 4.282414 4.464680 3.141439 2.575060 1.390604 21 C 5.592754 4.603355 2.497443 1.472522 2.425416 22 C 6.770790 5.501940 3.562970 2.556026 3.608961 23 C 8.786022 7.184754 5.606678 4.706807 5.825926 24 C 8.968066 7.606341 5.666947 4.772798 5.748171 25 C 10.324672 9.031852 6.987480 6.140734 7.022875 26 C 11.442097 10.006138 8.098178 7.267252 8.223388 27 C 12.700827 11.326675 9.333780 8.525222 9.418222 28 C 12.948108 11.755968 9.596198 8.809801 9.573115 29 C 11.978224 10.945865 8.685503 7.912894 8.569991 30 C 10.639237 9.576087 7.346310 6.542736 7.242263 31 C 14.317995 13.163547 10.968469 10.203217 10.926068 32 H 1.077335 3.125969 4.441443 5.199537 4.728755 33 H 3.142880 1.075933 2.840743 3.308824 3.995762 34 H 4.282107 3.495291 3.790394 2.785244 2.174722 35 H 5.598796 6.358746 6.126812 5.422442 3.867315 36 H 5.844244 5.198172 2.903765 2.187073 2.666865 37 H 9.624072 7.911685 6.513329 5.650286 6.786141 38 H 11.426910 9.846765 8.134413 7.308619 8.355196 39 H 13.573580 12.114441 10.208686 9.407721 10.344254 40 H 12.357054 11.479113 9.141004 8.408388 8.944439 41 H 9.923928 9.025082 6.717537 5.936740 6.512921 42 H 3.739529 3.331358 1.083224 2.176254 2.843718 43 H 4.119797 2.786502 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550701 4.677723 4.974498 4.273514 2.991214 22 C 4.497207 5.667522 6.084628 5.491583 4.283300 23 C 6.433440 7.632057 8.226970 7.791532 6.642428 24 C 6.547988 7.637590 8.002281 7.396739 6.291631 25 C 7.853327 8.855824 9.102849 8.433908 7.407380 26 C 8.964059 10.004488 10.345954 9.747398 8.710712 27 C 10.189021 11.167642 11.419628 10.775153 9.795612 28 C 10.430969 11.308457 11.391152 10.650534 9.754426 29 C 9.500123 10.312218 10.280146 9.467316 8.615189 30 C 8.177343 9.045248 9.079724 8.286941 7.365947 31 C 11.789930 12.620287 12.642738 11.881115 11.038008 32 H 4.729230 4.848759 5.041810 5.011853 4.815538 33 H 4.036452 5.143752 6.065117 6.030922 5.070606 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948715 4.855135 4.842915 3.902199 2.688039 37 H 7.290106 8.496601 9.169818 8.804043 7.668147 38 H 8.999334 10.108044 10.586686 10.078836 8.998268 39 H 11.063545 12.066933 12.379509 11.778155 10.786641 40 H 9.919665 10.634341 10.463423 9.584564 8.825388 41 H 7.519225 8.317570 8.238586 7.371697 6.491846 42 H 4.060300 5.003694 5.087464 4.185640 2.943759 43 H 4.395974 5.619329 6.096597 5.470390 4.169479 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515219 2.218117 1.404084 0.000000 25 C 4.792430 3.598290 2.551851 1.467539 0.000000 26 C 6.004183 4.716137 3.012332 2.499827 1.397100 27 C 7.200495 5.971302 4.393825 3.765318 2.413226 28 C 7.394432 6.315386 5.204328 4.250430 2.783114 29 C 6.455590 5.537947 4.960783 3.745437 2.413816 30 C 5.092608 4.157581 3.789335 2.470634 1.398124 31 C 8.773062 7.727935 6.606961 5.678414 4.211122 32 H 6.503654 7.732523 9.807536 9.938760 11.272442 33 H 4.631633 5.287281 6.662888 7.261682 8.710595 34 H 3.879963 4.602657 6.243936 6.587552 7.955466 35 H 6.012227 7.084222 9.178115 8.922900 9.965445 36 H 1.080704 2.083065 4.441433 3.854082 4.912416 37 H 4.818310 3.473108 1.077488 2.232655 2.933939 38 H 6.183201 4.826875 2.704195 2.736411 2.159554 39 H 8.131419 6.855860 5.044654 4.638417 3.393148 40 H 6.937088 6.179305 5.903196 4.610612 3.394477 41 H 4.466049 3.771739 4.062185 2.659465 2.142663 42 H 2.683857 3.863079 6.046914 5.865855 7.061316 43 H 2.811377 3.521799 5.224721 5.426350 6.748062 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785012 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423542 13.663370 13.857823 12.841806 11.519260 33 H 9.571751 10.922380 11.468967 10.768539 9.397752 34 H 8.950833 10.230281 10.611989 9.794541 8.452747 35 H 11.205005 12.235121 12.155547 11.027888 9.879937 36 H 6.234443 7.305036 7.293898 6.206731 4.909730 37 H 2.874396 4.204699 5.250119 5.291923 4.306350 38 H 1.080104 2.124024 3.375485 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387705 3.864593 3.385219 2.139423 1.079656 42 H 8.256125 9.406252 9.520423 8.510170 7.224773 43 H 7.745648 8.999787 9.366551 8.566498 7.241146 31 32 33 34 35 31 C 0.000000 32 H 15.211904 0.000000 33 H 12.888579 4.154640 0.000000 34 H 11.997297 5.009408 3.572259 0.000000 35 H 13.365368 5.625235 7.019791 4.248423 0.000000 36 H 8.610298 6.655275 5.400995 4.512645 5.829790 37 H 6.580149 10.663072 7.284532 6.992187 10.106242 38 H 4.566831 12.441883 9.307506 8.857410 11.472494 39 H 2.665477 14.556794 11.644492 11.036637 13.196225 40 H 2.667042 13.167227 11.389154 10.313668 11.154591 41 H 4.582822 10.756397 8.957248 7.908370 9.025068 42 H 10.843719 4.579112 3.826537 4.525510 6.120842 43 H 10.742686 5.144391 2.779158 4.438953 7.172008 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585176 2.201494 0.000000 39 H 8.301861 4.644657 2.446030 0.000000 40 H 6.531417 6.313602 4.946140 4.292323 0.000000 41 H 4.104422 4.788723 4.288762 4.944385 2.472119 42 H 2.671295 7.015218 8.421365 10.333240 8.852916 43 H 3.371087 6.043246 7.693428 9.814076 9.103026 41 42 43 41 H 0.000000 42 H 6.493602 0.000000 43 H 6.735230 1.779717 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): 0.3356619 0.0584122 0.0556087 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 2821.9893286214 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 = 2821.9541384961 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1892 43. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1467. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2894 1244. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.33D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001210 -0.000000258 -0.000000580 2 9 -0.000001733 0.000002893 0.000000626 3 9 0.000001008 -0.000000041 0.000000370 4 8 -0.000001615 0.000000046 -0.000000593 5 1 -0.000001759 0.000000711 -0.000000358 6 7 -0.000002420 -0.000000425 -0.000001133 7 7 -0.000000839 -0.000000643 -0.000000617 8 7 -0.000001240 -0.000000821 -0.000000849 9 7 0.000000634 -0.000000294 0.000000090 10 7 0.000003637 -0.000000756 0.000001063 11 6 -0.000001603 -0.000000405 -0.000000816 12 6 -0.000002191 -0.000000643 -0.000001094 13 6 -0.000000658 -0.000000964 -0.000000642 14 6 -0.000000688 -0.000000062 -0.000000269 15 6 -0.000000492 0.000000783 0.000000146 16 6 -0.000001242 0.000001499 0.000000164 17 6 -0.000001044 0.000002188 0.000000578 18 6 -0.000000134 0.000002203 0.000000947 19 6 0.000000599 0.000001406 0.000000913 20 6 0.000000373 0.000000820 0.000000462 21 6 0.000000033 -0.000000196 -0.000000092 22 6 -0.000000098 -0.000000188 -0.000000132 23 6 -0.000000640 -0.000000368 -0.000000416 24 6 0.000000323 -0.000000391 -0.000000000 25 6 0.000001046 -0.000000460 0.000000190 26 6 0.000000781 -0.000000608 0.000000013 27 6 0.000001449 -0.000000671 0.000000257 28 6 0.000002390 -0.000000624 0.000000622 29 6 0.000002643 -0.000000475 0.000000808 30 6 0.000001982 -0.000000421 0.000000577 31 6 0.000003065 -0.000000696 0.000000873 32 1 -0.000001535 -0.000000280 -0.000000720 33 1 -0.000002643 -0.000000713 -0.000001329 34 1 -0.000001931 0.000001505 -0.000000058 35 1 -0.000000038 0.000002820 0.000001243 36 1 0.000000761 -0.000000194 0.000000202 37 1 -0.000001026 -0.000000435 -0.000000579 38 1 0.000000058 -0.000000659 -0.000000280 39 1 0.000001237 -0.000000789 0.000000123 40 1 0.000003384 -0.000000438 0.000001105 41 1 0.000002181 -0.000000296 0.000000702 42 1 0.000000077 -0.000001175 -0.000000504 43 1 -0.000000884 -0.000001485 -0.000001012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003637 RMS 0.000001160 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 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 21 22 23 24 119 DE= 4.09D-12 DEPred=-1.87D-12 R=-2.19D+00 Trust test=-2.19D+00 RLast= 6.62D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00086 0.00338 0.00506 0.00617 0.00962 Eigenvalues --- 0.01175 0.01343 0.01522 0.01620 0.01840 Eigenvalues --- 0.01872 0.01883 0.01972 0.02088 0.02118 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02329 0.02386 0.02478 0.02504 0.02518 Eigenvalues --- 0.02724 0.02938 0.03943 0.04747 0.05426 Eigenvalues --- 0.05553 0.06408 0.06599 0.07160 0.07332 Eigenvalues --- 0.07947 0.08364 0.09125 0.11861 0.12705 Eigenvalues --- 0.14192 0.15807 0.15864 0.15945 0.15988 Eigenvalues --- 0.16004 0.16010 0.16019 0.16086 0.16098 Eigenvalues --- 0.16142 0.16756 0.20179 0.21415 0.22088 Eigenvalues --- 0.22723 0.23005 0.23185 0.23738 0.23816 Eigenvalues --- 0.24016 0.24377 0.24807 0.24921 0.25036 Eigenvalues --- 0.25196 0.25727 0.25878 0.26038 0.27130 Eigenvalues --- 0.28513 0.29918 0.33115 0.34253 0.34727 Eigenvalues --- 0.34948 0.35356 0.35519 0.35800 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36113 0.36337 Eigenvalues --- 0.36460 0.36530 0.36836 0.37988 0.40979 Eigenvalues --- 0.41094 0.41396 0.42105 0.42559 0.42971 Eigenvalues --- 0.44019 0.45219 0.45568 0.46210 0.46380 Eigenvalues --- 0.46631 0.47178 0.47475 0.47849 0.49763 Eigenvalues --- 0.50301 0.52085 0.52477 0.52645 0.53454 Eigenvalues --- 0.53964 0.54753 0.55034 0.57045 0.57648 Eigenvalues --- 0.60906 0.67152 1.28849 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-4.35149072D-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= 8.58919373D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003443 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 3.33857 0.00000 0.00000 0.00000 0.00000 3.33857 R2 3.16845 0.00000 0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 -0.00000 0.00000 0.00000 0.00000 2.54961 R4 2.60348 -0.00000 0.00000 -0.00000 -0.00000 2.60348 R5 1.82366 -0.00000 0.00000 0.00000 0.00000 1.82366 R6 2.66043 0.00000 0.00000 0.00000 0.00000 2.66043 R7 2.56481 0.00000 0.00000 -0.00000 -0.00000 2.56481 R8 2.49036 0.00000 0.00000 0.00000 0.00000 2.49036 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48893 -0.00000 0.00000 0.00000 0.00000 2.48893 R11 2.53972 -0.00000 0.00000 -0.00000 -0.00000 2.53972 R12 2.71945 0.00000 0.00000 0.00000 0.00000 2.71945 R13 2.53348 -0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.51833 0.00000 0.00000 -0.00000 -0.00000 2.51833 R15 2.19015 0.00000 0.00000 -0.00000 -0.00000 2.19015 R16 2.03587 0.00000 0.00000 0.00000 0.00000 2.03587 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92227 -0.00000 0.00000 0.00000 0.00000 2.92227 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05588 -0.00000 0.00000 0.00000 0.00000 2.05588 R21 2.93882 0.00000 0.00000 0.00000 0.00000 2.93882 R22 2.78266 -0.00000 0.00000 -0.00000 -0.00000 2.78266 R23 2.63450 0.00000 0.00000 -0.00000 -0.00000 2.63450 R24 2.62786 -0.00000 0.00000 -0.00000 -0.00000 2.62786 R25 2.61310 -0.00000 0.00000 0.00000 0.00000 2.61310 R26 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R27 2.63003 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R28 2.61775 -0.00000 0.00000 0.00000 0.00000 2.61775 R29 2.05252 0.00000 0.00000 0.00000 0.00000 2.05252 R30 2.58171 -0.00000 0.00000 -0.00000 -0.00000 2.58171 R31 2.60113 0.00000 0.00000 -0.00000 -0.00000 2.60113 R32 2.04223 0.00000 0.00000 0.00000 0.00000 2.04223 R33 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R34 2.03616 0.00000 0.00000 0.00000 0.00000 2.03616 R35 2.77325 -0.00000 0.00000 -0.00000 -0.00000 2.77325 R36 2.64014 -0.00000 0.00000 -0.00000 -0.00000 2.64014 R37 2.64207 -0.00000 0.00000 -0.00000 -0.00000 2.64207 R38 2.61230 0.00000 0.00000 0.00000 0.00000 2.61230 R39 2.04110 0.00000 0.00000 0.00000 0.00000 2.04110 R40 2.64058 -0.00000 0.00000 0.00000 0.00000 2.64058 R41 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R42 2.64229 -0.00000 0.00000 0.00000 0.00000 2.64229 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R45 2.04086 -0.00000 0.00000 0.00000 0.00000 2.04086 R46 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 A1 1.55281 0.00000 0.00000 -0.00000 -0.00000 1.55281 A2 1.90712 -0.00000 0.00000 -0.00000 -0.00000 1.90712 A3 1.78887 0.00000 0.00000 0.00000 0.00000 1.78887 A4 1.78510 0.00000 0.00000 -0.00000 -0.00000 1.78510 A5 1.91589 0.00000 0.00000 0.00000 0.00000 1.91589 A6 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A7 2.25339 -0.00000 0.00000 0.00000 0.00000 2.25339 A8 1.95723 0.00000 0.00000 -0.00000 -0.00000 1.95723 A9 2.01034 -0.00000 0.00000 -0.00000 -0.00000 2.01034 A10 2.15090 0.00000 0.00000 -0.00000 -0.00000 2.15090 A11 2.12192 0.00000 0.00000 0.00000 0.00000 2.12192 A12 1.92446 -0.00000 0.00000 -0.00000 -0.00000 1.92446 A13 2.21970 0.00000 0.00000 0.00000 0.00000 2.21970 A14 2.13902 -0.00000 0.00000 -0.00000 -0.00000 2.13902 A15 1.92989 -0.00000 0.00000 0.00000 0.00000 1.92989 A16 1.87877 0.00000 0.00000 -0.00000 -0.00000 1.87877 A17 1.91740 -0.00000 0.00000 0.00000 0.00000 1.91740 A18 1.92798 0.00000 0.00000 -0.00000 -0.00000 1.92798 A19 1.88826 0.00000 0.00000 0.00000 0.00000 1.88826 A20 1.92181 -0.00000 0.00000 -0.00000 -0.00000 1.92181 A21 1.83125 -0.00000 0.00000 0.00000 0.00000 1.83125 A22 1.95281 0.00000 0.00000 0.00000 0.00000 1.95281 A23 1.95658 -0.00000 0.00000 -0.00000 -0.00000 1.95658 A24 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A25 1.94803 0.00000 0.00000 -0.00000 -0.00000 1.94803 A26 1.85764 0.00000 0.00000 0.00000 0.00000 1.85764 A27 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A28 2.12566 -0.00000 0.00000 -0.00000 -0.00000 2.12566 A29 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 A30 2.06487 -0.00000 0.00000 0.00000 0.00000 2.06487 A31 2.13967 -0.00000 0.00000 -0.00000 -0.00000 2.13967 A32 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A33 2.06157 0.00000 0.00000 -0.00000 -0.00000 2.06157 A34 2.08879 0.00000 0.00000 0.00000 0.00000 2.08879 A35 2.13195 -0.00000 0.00000 0.00000 0.00000 2.13195 A36 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A37 2.05453 -0.00000 0.00000 0.00000 0.00000 2.05453 A38 2.14004 0.00000 0.00000 0.00000 0.00000 2.14004 A39 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 A40 2.03362 -0.00000 0.00000 0.00000 0.00000 2.03362 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.16342 -0.00000 0.00000 -0.00000 -0.00000 2.16342 A43 2.22609 -0.00000 0.00000 0.00000 0.00000 2.22609 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01429 0.00000 0.00000 -0.00000 -0.00000 2.01429 A46 1.96825 -0.00000 0.00000 0.00000 0.00000 1.96825 A47 2.19335 -0.00000 0.00000 -0.00000 -0.00000 2.19335 A48 2.12024 0.00000 0.00000 -0.00000 -0.00000 2.12024 A49 1.95338 0.00000 0.00000 -0.00000 -0.00000 1.95338 A50 2.10017 0.00000 0.00000 0.00000 0.00000 2.10018 A51 2.22961 -0.00000 0.00000 -0.00000 -0.00000 2.22961 A52 1.99306 -0.00000 0.00000 0.00000 0.00000 1.99306 A53 2.10157 0.00000 0.00000 0.00000 0.00000 2.10157 A54 2.18851 -0.00000 0.00000 -0.00000 -0.00000 2.18851 A55 2.12087 -0.00000 0.00000 -0.00000 -0.00000 2.12087 A56 2.07865 0.00000 0.00000 0.00000 0.00000 2.07865 A57 2.08366 0.00000 0.00000 0.00000 0.00000 2.08366 A58 2.10324 -0.00000 0.00000 -0.00000 -0.00000 2.10324 A59 2.10828 -0.00000 0.00000 -0.00000 -0.00000 2.10828 A60 2.07165 0.00000 0.00000 0.00000 0.00000 2.07166 A61 2.08848 -0.00000 0.00000 -0.00000 -0.00000 2.08848 A62 2.09983 0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09488 0.00000 0.00000 -0.00000 -0.00000 2.09488 A64 2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A65 2.09150 -0.00000 0.00000 -0.00000 -0.00000 2.09150 A66 2.09262 0.00000 0.00000 -0.00000 -0.00000 2.09262 A67 2.08761 -0.00000 0.00000 -0.00000 -0.00000 2.08761 A68 2.09416 0.00000 0.00000 0.00000 0.00000 2.09416 A69 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A70 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A71 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A72 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A73 3.14200 0.00000 0.00000 0.00000 0.00000 3.14200 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00594 -0.00000 0.00000 -0.00000 -0.00000 -0.00594 D2 3.08046 -0.00000 0.00000 -0.00000 -0.00000 3.08046 D3 0.00231 0.00000 0.00000 -0.00000 -0.00000 0.00231 D4 3.13793 0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.84931 0.00000 0.00000 -0.00000 -0.00000 -2.84931 D6 -0.76889 -0.00000 0.00000 -0.00000 -0.00000 -0.76889 D7 1.31659 0.00000 0.00000 0.00000 0.00000 1.31659 D8 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D9 3.13666 0.00000 0.00000 -0.00000 -0.00000 3.13666 D10 -0.01124 -0.00000 0.00000 -0.00000 -0.00000 -0.01124 D11 3.13337 -0.00000 0.00000 -0.00000 -0.00000 3.13337 D12 -0.01275 -0.00000 0.00000 0.00000 0.00000 -0.01275 D13 -3.04142 -0.00000 0.00000 -0.00000 -0.00000 -3.04142 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00595 D15 -3.12773 0.00000 0.00000 0.00000 0.00000 -3.12773 D16 0.01589 0.00000 0.00000 0.00000 0.00000 0.01589 D17 -3.12856 0.00000 0.00000 0.00000 0.00000 -3.12856 D18 3.03232 0.00000 0.00000 0.00000 0.00000 3.03233 D19 -0.11212 0.00000 0.00000 0.00000 0.00000 -0.11212 D20 1.76021 0.00000 0.00000 0.00000 0.00000 1.76021 D21 -0.34729 0.00000 0.00000 0.00000 0.00000 -0.34729 D22 -2.43999 0.00000 0.00000 0.00000 0.00000 -2.43999 D23 -1.24429 0.00000 0.00000 0.00000 0.00000 -1.24429 D24 2.93140 0.00000 0.00000 0.00000 0.00000 2.93140 D25 0.83869 0.00000 0.00000 0.00000 0.00000 0.83869 D26 0.00803 0.00000 0.00000 0.00000 0.00000 0.00804 D27 -3.08098 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0.10710 0.00000 0.00000 0.00000 0.00000 0.10710 D46 -3.02571 0.00000 0.00000 0.00000 0.00000 -3.02570 D47 -1.94156 0.00000 0.00000 0.00000 0.00000 -1.94156 D48 1.20882 0.00000 0.00000 0.00000 0.00000 1.20882 D49 2.24751 0.00000 0.00000 0.00000 0.00000 2.24751 D50 -0.88530 0.00000 0.00000 0.00000 0.00000 -0.88530 D51 -3.08673 0.00000 0.00000 0.00000 0.00000 -3.08673 D52 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D53 -0.02846 -0.00000 0.00000 -0.00000 -0.00000 -0.02846 D54 3.05321 0.00000 0.00000 0.00000 0.00000 3.05321 D55 0.03888 -0.00000 0.00000 -0.00000 -0.00000 0.03888 D56 3.13427 0.00000 0.00000 -0.00000 -0.00000 3.13427 D57 -3.01772 -0.00000 0.00000 -0.00000 -0.00000 -3.01772 D58 0.07767 0.00000 0.00000 -0.00000 -0.00000 0.07767 D59 3.13592 -0.00000 0.00000 -0.00000 -0.00000 3.13592 D60 -0.05089 -0.00000 0.00000 0.00000 0.00000 -0.05089 D61 0.05206 -0.00000 0.00000 -0.00000 -0.00000 0.05206 D62 -3.13475 -0.00000 0.00000 0.00000 0.00000 -3.13475 D63 -3.10158 0.00000 0.00000 0.00000 0.00000 -3.10158 D64 0.08206 0.00000 0.00000 -0.00000 -0.00000 0.08206 D65 0.08592 0.00000 0.00000 -0.00000 -0.00000 0.08592 D66 -3.01363 -0.00000 0.00000 -0.00000 -0.00000 -3.01363 D67 -0.03782 -0.00000 0.00000 0.00000 0.00000 -0.03782 D68 3.05958 0.00000 0.00000 0.00000 0.00000 3.05958 D69 3.05048 0.00000 0.00000 0.00000 0.00000 3.05048 D70 -0.04363 -0.00000 0.00000 0.00000 0.00000 -0.04363 D71 0.08518 0.00000 0.00000 -0.00000 -0.00000 0.08517 D72 -3.11610 -0.00000 0.00000 -0.00000 -0.00000 -3.11610 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01683 0.00000 0.00000 -0.00000 -0.00000 0.01683 D75 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00174 D76 3.13365 0.00000 0.00000 -0.00000 -0.00000 3.13365 D77 -3.13333 -0.00000 0.00000 0.00001 0.00001 -3.13333 D78 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00141 D79 -3.08876 0.00000 0.00000 0.00006 0.00006 -3.08871 D80 0.05388 0.00000 0.00000 0.00005 0.00005 0.05394 D81 0.06306 0.00000 0.00000 0.00006 0.00006 0.06312 D82 -3.07747 0.00000 0.00000 0.00006 0.00006 -3.07742 D83 -3.13849 -0.00000 0.00000 -0.00000 -0.00000 -3.13849 D84 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D85 0.00205 -0.00000 0.00000 0.00000 0.00000 0.00205 D86 -3.13504 0.00000 0.00000 0.00001 0.00001 -3.13503 D87 3.13865 -0.00000 0.00000 0.00000 0.00000 3.13865 D88 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D89 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D90 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D91 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D94 -0.00379 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D97 3.13939 -0.00000 0.00000 -0.00000 -0.00000 3.13939 D98 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D106 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 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 0.000034 0.000004 NO Predicted change in Energy=-5.948076D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232979 5.345030 7.761930 2 9 0 -0.190503 7.364967 1.404113 3 9 0 2.984925 10.101590 4.850509 4 8 0 2.750447 5.900376 5.089307 5 1 0 1.807507 5.708606 5.015874 6 7 0 4.881589 6.221701 1.538583 7 7 0 4.823729 8.230823 2.567279 8 7 0 4.701906 7.230221 3.467406 9 7 0 1.897486 7.717779 8.766771 10 7 0 -0.126115 9.166918 15.928873 11 6 0 4.932430 7.573713 1.431014 12 6 0 4.726896 6.044474 2.835258 13 6 0 4.432865 7.515261 4.852070 14 6 0 2.936208 7.293471 5.171724 15 6 0 2.054725 8.057734 4.143422 16 6 0 1.276309 7.346438 3.231454 17 6 0 0.556284 8.057453 2.289043 18 6 0 0.540334 9.448895 2.264292 19 6 0 1.343768 10.158568 3.141663 20 6 0 2.091775 9.443503 4.033641 21 6 0 2.580964 7.822246 6.499323 22 6 0 2.227445 7.106036 7.620355 23 6 0 1.797222 5.503446 9.373218 24 6 0 1.660096 6.849270 9.749258 25 6 0 1.279788 7.324117 11.084756 26 6 0 1.086480 6.437882 12.147352 27 6 0 0.724812 6.907749 13.396097 28 6 0 0.552451 8.280025 13.595322 29 6 0 0.745396 9.175290 12.538747 30 6 0 1.106496 8.695442 11.294963 31 6 0 0.178050 8.769361 14.883570 32 1 0 5.059818 8.087026 0.492434 33 1 0 4.632979 5.108145 3.356889 34 1 0 1.257845 6.267793 3.199753 35 1 0 -0.142538 9.934035 1.572886 36 1 0 2.587619 8.896363 6.618275 37 1 0 1.651075 4.629206 9.985855 38 1 0 1.220112 5.374661 12.011973 39 1 0 0.576789 6.220015 14.215284 40 1 0 0.611301 10.235030 12.697884 41 1 0 1.257298 9.376956 10.471280 42 1 0 4.710498 8.546188 5.035055 43 1 0 5.017462 6.852202 5.486247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097552 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802506 4.447516 4.551040 0.965040 0.000000 6 N 6.820098 5.201082 5.442401 4.153633 4.669561 7 N 6.482606 5.219692 3.477658 4.011248 4.631931 8 N 5.300234 5.311403 3.620188 2.864829 3.618094 9 N 2.598499 7.661130 4.711920 4.189777 4.256066 10 N 9.320468 14.636251 11.544797 11.680800 11.610011 11 C 7.234264 5.127255 4.677166 4.576486 5.108326 12 C 5.566053 5.288921 4.853441 3.001309 3.659334 13 C 4.244607 5.769448 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407840 1.951935 15 C 4.525940 3.608988 2.354272 2.456200 2.518072 16 C 5.044410 2.343300 3.623751 2.777733 2.479682 17 C 6.334117 1.349196 4.078959 4.160386 3.810282 18 C 7.066172 2.369977 3.618088 5.045523 4.813179 19 C 6.731101 3.630053 2.369978 4.889199 4.850761 20 C 5.542342 4.055062 1.377704 3.755267 3.872343 21 C 2.802119 5.818187 2.842038 2.389656 2.695613 22 C 1.766696 6.674967 4.149598 2.851902 2.985377 23 C 1.676672 8.421576 6.558084 4.406595 4.362183 24 C 2.557422 8.563417 6.027479 4.878976 4.871116 25 C 3.983282 9.791746 7.034749 6.335241 6.302356 26 C 4.662694 10.858516 8.382766 7.271430 7.204839 27 C 6.038253 12.035554 9.398713 8.609341 8.534537 28 C 6.742910 12.248057 9.257796 9.101989 9.044020 29 C 6.300935 11.319596 8.061174 8.380897 8.351023 30 C 4.997655 10.063861 6.858333 7.001795 6.988531 31 C 8.164958 13.557431 10.503128 10.525013 10.459196 32 H 8.267717 5.377583 5.230341 5.589802 6.057716 33 H 5.022002 5.672087 5.466395 2.678214 3.331078 34 H 4.755611 2.554570 4.517278 2.435830 1.978159 35 H 8.062649 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103329 2.176102 3.367520 3.652130 37 H 2.407667 9.193590 7.622200 5.176937 5.088250 38 H 4.369170 10.884754 8.760422 7.109262 7.028653 39 H 6.719698 12.885099 10.419442 9.386715 9.295448 40 H 7.134815 11.680301 8.199585 9.014190 8.996260 41 H 4.954690 9.399880 5.924766 6.578885 6.597042 42 H 4.880714 6.212796 2.330436 3.293185 4.059507 43 H 3.899186 6.636991 3.885086 2.490561 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961772 6.874577 6.015459 0.000000 10 N 15.518759 14.279686 13.503657 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781471 14.308883 13 C 3.585227 2.425917 1.439071 4.668408 12.091643 14 C 4.258276 3.350298 2.454870 3.766078 11.340366 15 C 4.259972 3.190857 2.854705 4.638496 12.036744 16 C 4.138706 3.715838 3.435679 5.582427 12.903697 17 C 4.758302 4.280019 4.388512 6.623833 13.701882 18 C 5.457832 4.463516 4.867102 6.864464 13.683730 19 C 5.530367 4.019483 4.467484 6.156776 12.909558 20 C 4.938459 3.329321 3.468720 5.041666 12.103392 21 C 5.697680 4.545096 3.747187 2.370522 9.902164 22 C 6.694361 5.791321 4.835841 1.340661 8.877948 23 C 8.450486 7.932158 6.804231 2.298064 7.752217 24 C 8.842344 7.968568 6.989950 1.332645 6.837374 25 C 10.262442 9.269792 8.351271 2.430962 5.370098 26 C 11.269231 10.438365 9.436131 3.704618 4.818498 27 C 12.583724 11.653967 10.700476 4.843757 3.498982 28 C 12.974710 11.826410 10.995215 5.043823 2.586985 29 C 12.117565 10.814573 10.085955 4.204694 3.500366 30 C 10.749776 9.497692 8.737534 2.823694 4.818168 31 C 14.377154 13.174346 12.375906 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865740 16.320041 33 H 2.146638 3.226606 2.126069 6.599995 14.041987 34 H 3.986619 4.119349 3.586009 5.788202 13.128243 35 H 6.246955 5.343552 5.862461 7.799068 14.376478 36 H 6.182183 4.674794 4.144178 2.545855 9.701794 37 H 9.183065 8.835873 7.652649 3.329590 7.685616 38 H 11.127255 10.504569 9.411462 4.059603 5.615660 39 H 13.387684 12.560090 11.556556 5.802916 3.480617 40 H 12.604451 11.153051 10.533929 4.841950 3.481944 41 H 10.143184 8.746786 8.094939 2.463343 5.634118 42 H 4.202122 2.490420 2.046795 4.746051 11.935385 43 H 4.000006 3.233960 2.078026 4.609264 11.868561 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249276 3.197754 1.546399 0.000000 15 C 3.984046 3.592354 2.540080 1.555157 0.000000 16 C 4.081723 3.709263 3.552287 2.553961 1.394116 17 C 4.485630 4.663093 4.678778 3.815436 2.384124 18 C 4.847800 5.426176 5.058392 4.340417 2.785649 19 C 4.741971 5.335279 4.410792 3.855618 2.433616 20 C 4.282417 4.464681 3.141439 2.575060 1.390604 21 C 5.592756 4.603354 2.497442 1.472522 2.425417 22 C 6.770790 5.501938 3.562968 2.556026 3.608964 23 C 8.786020 7.184750 5.606674 4.706807 5.825929 24 C 8.968064 7.606337 5.666943 4.772798 5.748174 25 C 10.324671 9.031847 6.987475 6.140734 7.022879 26 C 11.442087 10.006123 8.098158 7.267250 8.223400 27 C 12.700818 11.326661 9.333763 8.525220 9.418234 28 C 12.948108 11.755963 9.596194 8.809801 9.573121 29 C 11.978232 10.945869 8.685512 7.912896 8.569991 30 C 10.639245 9.576092 7.346320 6.542739 7.242261 31 C 14.317995 13.163543 10.968464 10.203218 10.926075 32 H 1.077335 3.125969 4.441443 5.199539 4.728759 33 H 3.142880 1.075933 2.840743 3.308823 3.995761 34 H 4.282107 3.495288 3.790393 2.785244 2.174722 35 H 5.598799 6.358746 6.126812 5.422442 3.867315 36 H 5.844247 5.198172 2.903765 2.187073 2.666866 37 H 9.624070 7.911682 6.513326 5.650287 6.786145 38 H 11.426891 9.846740 8.134381 7.308614 8.355211 39 H 13.573566 12.114422 10.208661 9.407718 10.344269 40 H 12.357068 11.479124 9.141022 8.408392 8.944435 41 H 9.923945 9.025097 6.717562 5.936745 6.512911 42 H 3.739528 3.331358 1.083224 2.176254 2.843717 43 H 4.119796 2.786502 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550702 4.677725 4.974499 4.273515 2.991215 22 C 4.497211 5.667527 6.084632 5.491586 4.283302 23 C 6.433447 7.632065 8.226978 7.791537 6.642431 24 C 6.547995 7.637599 8.002289 7.396745 6.291635 25 C 7.853335 8.855835 9.102860 8.433916 7.407385 26 C 8.964081 10.004518 10.345982 9.747417 8.710722 27 C 10.189042 11.167671 11.419656 10.775173 9.795623 28 C 10.430979 11.308471 11.391166 10.650544 9.754432 29 C 9.500120 10.312214 10.280143 9.467316 8.615190 30 C 8.177336 9.045240 9.079717 8.286938 7.365947 31 C 11.789941 12.620301 12.642753 11.881127 11.038015 32 H 4.729232 4.848762 5.041815 5.011858 4.815543 33 H 4.036450 5.143750 6.065115 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948716 4.855136 4.842916 3.902199 2.688040 37 H 7.290113 8.496609 9.169825 8.804048 7.668150 38 H 8.999366 10.108087 10.586726 10.078862 8.998281 39 H 11.063575 12.066973 12.379548 11.778181 10.786655 40 H 9.919653 10.634324 10.463408 9.584556 8.825386 41 H 7.519205 8.317542 8.238559 7.371680 6.491839 42 H 4.060299 5.003692 5.087462 4.185638 2.943757 43 H 4.395974 5.619329 6.096596 5.470390 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792431 3.598290 2.551851 1.467538 0.000000 26 C 6.004180 4.716136 3.012332 2.499826 1.397100 27 C 7.200493 5.971301 4.393824 3.765317 2.413226 28 C 7.394433 6.315386 5.204326 4.250429 2.783114 29 C 6.455593 5.537948 4.960781 3.745437 2.413816 30 C 5.092612 4.157582 3.789333 2.470634 1.398124 31 C 8.773063 7.727935 6.606959 5.678413 4.211122 32 H 6.503656 7.732524 9.807535 9.938760 11.272442 33 H 4.631630 5.287277 6.662882 7.261675 8.710588 34 H 3.879965 4.602661 6.243942 6.587559 7.955474 35 H 6.012229 7.084227 9.178124 8.922910 9.965458 36 H 1.080704 2.083065 4.441432 3.854081 4.912416 37 H 4.818310 3.473108 1.077488 2.232654 2.933936 38 H 6.183196 4.826872 2.704195 2.736410 2.159553 39 H 8.131416 6.855859 5.044654 4.638417 3.393148 40 H 6.937093 6.179307 5.903194 4.610612 3.394477 41 H 4.466056 3.771742 4.062183 2.659465 2.142663 42 H 2.683857 3.863077 6.046910 5.865850 7.061311 43 H 2.811376 3.521795 5.224714 5.426341 6.748053 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423534 13.663364 13.857824 12.841815 11.519269 33 H 9.571734 10.922365 11.468960 10.768541 9.397755 34 H 8.950856 10.230303 10.611998 9.794536 8.452740 35 H 11.205039 12.235155 12.155564 11.027884 9.879928 36 H 6.234440 7.305033 7.293900 6.206736 4.909736 37 H 2.874395 4.204696 5.250115 5.291917 4.306345 38 H 1.080104 2.124025 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256103 9.406232 9.520419 8.510182 7.224788 43 H 7.745618 8.999759 9.366542 8.566507 7.241159 31 32 33 34 35 31 C 0.000000 32 H 15.211905 0.000000 33 H 12.888572 4.154640 0.000000 34 H 11.997307 5.009410 3.572255 0.000000 35 H 13.365387 5.625239 7.019789 4.248423 0.000000 36 H 8.610300 6.655278 5.400993 4.512645 5.829792 37 H 6.580144 10.663072 7.284527 6.992194 10.106251 38 H 4.566832 12.441867 9.307479 8.857445 11.472543 39 H 2.665477 14.556782 11.644470 11.036668 13.196273 40 H 2.667042 13.167241 11.389163 10.313655 11.154571 41 H 4.582822 10.756414 8.957260 7.908349 9.025037 42 H 10.843715 4.579111 3.826537 4.525508 6.120840 43 H 10.742677 5.144391 2.779159 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585168 2.201496 0.000000 39 H 8.301857 4.644656 2.446031 0.000000 40 H 6.531425 6.313596 4.946141 4.292323 0.000000 41 H 4.104433 4.788718 4.288762 4.944385 2.472119 42 H 2.671296 7.015215 8.421328 10.333211 8.852941 43 H 3.371086 6.043240 7.693380 9.814038 9.103049 41 42 43 41 H 0.000000 42 H 6.493635 0.000000 43 H 6.735263 1.779717 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): 0.3356622 0.0584122 0.0556087 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 2821.9891179812 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 = 2821.9539278588 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= -0.000052 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3185. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 2412 2018. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3185. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3156 1081. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.52D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001211 -0.000000281 -0.000000557 2 9 -0.000001744 0.000002886 0.000000627 3 9 0.000001051 0.000000001 0.000000403 4 8 -0.000001645 0.000000072 -0.000000602 5 1 -0.000001756 0.000000692 -0.000000361 6 7 -0.000002470 -0.000000424 -0.000001124 7 7 -0.000000845 -0.000000656 -0.000000618 8 7 -0.000001247 -0.000000771 -0.000000799 9 7 0.000000611 -0.000000309 0.000000115 10 7 0.000003631 -0.000000759 0.000001055 11 6 -0.000001576 -0.000000429 -0.000000809 12 6 -0.000002151 -0.000000647 -0.000001154 13 6 -0.000000643 -0.000000961 -0.000000689 14 6 -0.000000681 -0.000000031 -0.000000328 15 6 -0.000000488 0.000000718 0.000000160 16 6 -0.000001202 0.000001497 0.000000219 17 6 -0.000001046 0.000002169 0.000000569 18 6 -0.000000151 0.000002203 0.000000923 19 6 0.000000571 0.000001538 0.000000870 20 6 0.000000337 0.000000709 0.000000479 21 6 0.000000021 -0.000000155 -0.000000026 22 6 -0.000000116 -0.000000205 -0.000000123 23 6 -0.000000612 -0.000000361 -0.000000432 24 6 0.000000364 -0.000000373 -0.000000054 25 6 0.000001028 -0.000000473 0.000000186 26 6 0.000000774 -0.000000602 0.000000011 27 6 0.000001427 -0.000000705 0.000000249 28 6 0.000002382 -0.000000614 0.000000649 29 6 0.000002673 -0.000000467 0.000000789 30 6 0.000001992 -0.000000409 0.000000579 31 6 0.000003077 -0.000000696 0.000000880 32 1 -0.000001541 -0.000000279 -0.000000713 33 1 -0.000002631 -0.000000710 -0.000001331 34 1 -0.000001924 0.000001506 -0.000000057 35 1 -0.000000028 0.000002812 0.000001254 36 1 0.000000754 -0.000000211 0.000000196 37 1 -0.000001020 -0.000000430 -0.000000603 38 1 0.000000031 -0.000000648 -0.000000266 39 1 0.000001227 -0.000000788 0.000000118 40 1 0.000003393 -0.000000431 0.000001110 41 1 0.000002196 -0.000000300 0.000000714 42 1 0.000000079 -0.000001187 -0.000000502 43 1 -0.000000891 -0.000001491 -0.000001007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003631 RMS 0.000001161 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 0.000000014 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 21 22 23 24 120 DE= -4.64D-11 DEPred=-5.95D-12 R= 7.80D+00 Trust test= 7.80D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00084 0.00338 0.00509 0.00618 0.00965 Eigenvalues --- 0.01175 0.01343 0.01524 0.01620 0.01840 Eigenvalues --- 0.01872 0.01889 0.01967 0.02090 0.02118 Eigenvalues --- 0.02120 0.02142 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02290 Eigenvalues --- 0.02330 0.02385 0.02478 0.02505 0.02520 Eigenvalues --- 0.02724 0.02939 0.03942 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07143 0.07344 Eigenvalues --- 0.07947 0.08365 0.09129 0.11875 0.12712 Eigenvalues --- 0.14238 0.15807 0.15872 0.15948 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16100 Eigenvalues --- 0.16142 0.16757 0.20179 0.21441 0.22091 Eigenvalues --- 0.22718 0.23007 0.23188 0.23739 0.23819 Eigenvalues --- 0.24026 0.24401 0.24807 0.24925 0.25037 Eigenvalues --- 0.25200 0.25732 0.25881 0.26043 0.27129 Eigenvalues --- 0.28513 0.29921 0.33121 0.34246 0.34737 Eigenvalues --- 0.34950 0.35364 0.35519 0.35801 0.35870 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36836 0.38012 0.40983 Eigenvalues --- 0.41096 0.41398 0.42066 0.42494 0.42970 Eigenvalues --- 0.44030 0.45216 0.45570 0.46211 0.46380 Eigenvalues --- 0.46631 0.47178 0.47474 0.47843 0.49767 Eigenvalues --- 0.50298 0.52067 0.52451 0.52611 0.53455 Eigenvalues --- 0.53982 0.54757 0.55067 0.57033 0.57644 Eigenvalues --- 0.60904 0.67186 1.28849 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-4.17341276D-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= 8.42812471D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003547 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 3.33857 0.00000 0.00000 -0.00000 -0.00000 3.33857 R2 3.16845 -0.00000 0.00000 0.00000 0.00000 3.16845 R3 2.54961 0.00000 0.00000 -0.00000 -0.00000 2.54961 R4 2.60348 0.00000 0.00000 0.00000 0.00000 2.60348 R5 1.82366 -0.00000 0.00000 -0.00000 -0.00000 1.82366 R6 2.66043 0.00000 0.00000 -0.00000 -0.00000 2.66043 R7 2.56481 -0.00000 0.00000 0.00000 0.00000 2.56481 R8 2.49036 -0.00000 0.00000 -0.00000 -0.00000 2.49036 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48893 -0.00000 0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 0.00000 0.00000 0.00000 0.00000 2.53972 R12 2.71945 0.00000 0.00000 -0.00000 -0.00000 2.71945 R13 2.53348 -0.00000 0.00000 -0.00000 -0.00000 2.53348 R14 2.51833 -0.00000 0.00000 0.00000 0.00000 2.51833 R15 2.19015 0.00000 0.00000 0.00000 0.00000 2.19015 R16 2.03587 -0.00000 0.00000 -0.00000 -0.00000 2.03587 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92227 0.00000 0.00000 -0.00000 -0.00000 2.92227 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05588 -0.00000 0.00000 -0.00000 -0.00000 2.05588 R21 2.93882 -0.00000 0.00000 0.00000 0.00000 2.93882 R22 2.78266 0.00000 0.00000 0.00000 0.00000 2.78266 R23 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R24 2.62786 0.00000 0.00000 -0.00000 -0.00000 2.62786 R25 2.61310 0.00000 0.00000 -0.00000 -0.00000 2.61310 R26 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R27 2.63003 0.00000 0.00000 0.00000 0.00000 2.63003 R28 2.61775 0.00000 0.00000 0.00000 0.00000 2.61775 R29 2.05252 -0.00000 0.00000 -0.00000 -0.00000 2.05252 R30 2.58171 0.00000 0.00000 0.00000 0.00000 2.58171 R31 2.60113 -0.00000 0.00000 0.00000 0.00000 2.60113 R32 2.04223 -0.00000 0.00000 -0.00000 -0.00000 2.04223 R33 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R34 2.03616 -0.00000 0.00000 -0.00000 -0.00000 2.03616 R35 2.77325 0.00000 0.00000 0.00000 0.00000 2.77325 R36 2.64014 0.00000 0.00000 -0.00000 -0.00000 2.64014 R37 2.64207 0.00000 0.00000 0.00000 0.00000 2.64207 R38 2.61230 0.00000 0.00000 -0.00000 -0.00000 2.61230 R39 2.04110 -0.00000 0.00000 -0.00000 -0.00000 2.04110 R40 2.64058 0.00000 0.00000 0.00000 0.00000 2.64058 R41 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R42 2.64229 0.00000 0.00000 0.00000 0.00000 2.64229 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R45 2.04086 0.00000 0.00000 0.00000 0.00000 2.04086 R46 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 A1 1.55281 -0.00000 0.00000 0.00000 0.00000 1.55281 A2 1.90712 0.00000 0.00000 0.00000 0.00000 1.90712 A3 1.78887 -0.00000 0.00000 -0.00000 -0.00000 1.78887 A4 1.78510 0.00000 0.00000 0.00000 0.00000 1.78510 A5 1.91589 -0.00000 0.00000 -0.00000 -0.00000 1.91589 A6 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A7 2.25339 0.00000 0.00000 -0.00000 -0.00000 2.25339 A8 1.95723 0.00000 0.00000 0.00000 0.00000 1.95723 A9 2.01034 -0.00000 0.00000 0.00000 0.00000 2.01034 A10 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 0.00000 0.00000 -0.00000 -0.00000 2.12192 A12 1.92446 0.00000 0.00000 0.00000 0.00000 1.92446 A13 2.21970 -0.00000 0.00000 -0.00000 -0.00000 2.21970 A14 2.13902 -0.00000 0.00000 0.00000 0.00000 2.13902 A15 1.92989 0.00000 0.00000 -0.00000 -0.00000 1.92989 A16 1.87877 -0.00000 0.00000 0.00000 0.00000 1.87877 A17 1.91740 0.00000 0.00000 -0.00000 -0.00000 1.91740 A18 1.92798 -0.00000 0.00000 0.00000 0.00000 1.92798 A19 1.88826 -0.00000 0.00000 -0.00000 -0.00000 1.88826 A20 1.92181 -0.00000 0.00000 0.00000 0.00000 1.92181 A21 1.83125 0.00000 0.00000 0.00000 0.00000 1.83126 A22 1.95281 -0.00000 0.00000 -0.00000 -0.00000 1.95281 A23 1.95658 0.00000 0.00000 0.00000 0.00000 1.95658 A24 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A25 1.94803 0.00000 0.00000 0.00000 0.00000 1.94803 A26 1.85764 -0.00000 0.00000 -0.00000 -0.00000 1.85764 A27 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A28 2.12566 0.00000 0.00000 0.00000 0.00000 2.12566 A29 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 A30 2.06487 0.00000 0.00000 -0.00000 -0.00000 2.06487 A31 2.13967 -0.00000 0.00000 0.00000 0.00000 2.13967 A32 2.07712 0.00000 0.00000 -0.00000 -0.00000 2.07712 A33 2.06157 -0.00000 0.00000 0.00000 0.00000 2.06157 A34 2.08879 0.00000 0.00000 -0.00000 -0.00000 2.08879 A35 2.13195 -0.00000 0.00000 -0.00000 -0.00000 2.13195 A36 2.08780 0.00000 0.00000 0.00000 0.00000 2.08780 A37 2.05453 -0.00000 0.00000 -0.00000 -0.00000 2.05453 A38 2.14004 -0.00000 0.00000 -0.00000 -0.00000 2.14004 A39 2.05210 -0.00000 0.00000 -0.00000 -0.00000 2.05210 A40 2.03362 0.00000 0.00000 0.00000 0.00000 2.03362 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.16342 0.00000 0.00000 0.00000 0.00000 2.16342 A43 2.22609 0.00000 0.00000 -0.00000 -0.00000 2.22609 A44 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 A45 2.01429 -0.00000 0.00000 0.00000 0.00000 2.01429 A46 1.96825 0.00000 0.00000 -0.00000 -0.00000 1.96825 A47 2.19335 0.00000 0.00000 0.00000 0.00000 2.19335 A48 2.12024 -0.00000 0.00000 0.00000 0.00000 2.12024 A49 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A50 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10017 A51 2.22961 0.00000 0.00000 0.00000 0.00000 2.22961 A52 1.99306 -0.00000 0.00000 -0.00000 -0.00000 1.99306 A53 2.10157 -0.00000 0.00000 -0.00000 -0.00000 2.10157 A54 2.18851 0.00000 0.00000 0.00000 0.00000 2.18851 A55 2.12087 0.00000 0.00000 0.00000 0.00000 2.12087 A56 2.07865 -0.00000 0.00000 -0.00000 -0.00000 2.07865 A57 2.08366 -0.00000 0.00000 -0.00000 -0.00000 2.08366 A58 2.10324 0.00000 0.00000 0.00000 0.00000 2.10324 A59 2.10828 0.00000 0.00000 0.00000 0.00000 2.10828 A60 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07165 A61 2.08848 -0.00000 0.00000 0.00000 0.00000 2.08848 A62 2.09983 0.00000 0.00000 -0.00000 -0.00000 2.09983 A63 2.09488 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.00314 D9 3.13666 -0.00000 0.00000 0.00000 0.00000 3.13666 D10 -0.01124 0.00000 0.00000 0.00000 0.00000 -0.01124 D11 3.13337 0.00000 0.00000 0.00000 0.00000 3.13337 D12 -0.01275 0.00000 0.00000 -0.00000 -0.00000 -0.01275 D13 -3.04142 0.00000 0.00000 0.00000 0.00000 -3.04142 D14 0.00595 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12773 -0.00000 0.00000 -0.00000 -0.00000 -3.12773 D16 0.01589 -0.00000 0.00000 -0.00000 -0.00000 0.01588 D17 -3.12856 -0.00000 0.00000 -0.00000 -0.00000 -3.12856 D18 3.03233 -0.00000 0.00000 -0.00000 -0.00000 3.03232 D19 -0.11212 -0.00000 0.00000 -0.00000 -0.00000 -0.11212 D20 1.76021 -0.00000 0.00000 -0.00000 -0.00000 1.76021 D21 -0.34729 -0.00000 0.00000 -0.00000 -0.00000 -0.34729 D22 -2.43999 -0.00000 0.00000 -0.00000 -0.00000 -2.43999 D23 -1.24429 -0.00000 0.00000 -0.00000 -0.00000 -1.24429 D24 2.93140 -0.00000 0.00000 -0.00000 -0.00000 2.93140 D25 0.83869 -0.00000 0.00000 -0.00000 -0.00000 0.83869 D26 0.00804 -0.00000 0.00000 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0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D106 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 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 0.000035 0.000004 NO Predicted change in Energy=-5.992802D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233002 5.345030 7.761934 2 9 0 -0.190512 7.364940 1.404128 3 9 0 2.984914 10.101591 4.850505 4 8 0 2.750464 5.900376 5.089311 5 1 0 1.807526 5.708600 5.015881 6 7 0 4.881589 6.221715 1.538576 7 7 0 4.823717 8.230836 2.567272 8 7 0 4.701908 7.230233 3.467400 9 7 0 1.897493 7.717778 8.766772 10 7 0 -0.126132 9.166922 15.928866 11 6 0 4.932418 7.573727 1.431007 12 6 0 4.726905 6.044487 2.835252 13 6 0 4.432870 7.515273 4.852066 14 6 0 2.936216 7.293472 5.171725 15 6 0 2.054723 8.057727 4.143426 16 6 0 1.276309 7.346425 3.231462 17 6 0 0.556274 8.057433 2.289053 18 6 0 0.540315 9.448875 2.264300 19 6 0 1.343748 10.158556 3.141667 20 6 0 2.091764 9.443496 4.033642 21 6 0 2.580972 7.822247 6.499324 22 6 0 2.227458 7.106035 7.620357 23 6 0 1.797241 5.503446 9.373221 24 6 0 1.660105 6.849269 9.749259 25 6 0 1.279791 7.324116 11.084756 26 6 0 1.086420 6.437878 12.147337 27 6 0 0.724746 6.907746 13.396080 28 6 0 0.552444 8.280028 13.595318 29 6 0 0.745453 9.175297 12.538758 30 6 0 1.106557 8.695447 11.294976 31 6 0 0.178037 8.769365 14.883564 32 1 0 5.059795 8.087041 0.492425 33 1 0 4.633000 5.108157 3.356885 34 1 0 1.257852 6.267780 3.199764 35 1 0 -0.142563 9.934009 1.572897 36 1 0 2.587622 8.896364 6.618275 37 1 0 1.651103 4.629204 9.985860 38 1 0 1.220001 5.374652 12.011948 39 1 0 0.576673 6.220008 14.215255 40 1 0 0.611404 10.235040 12.697906 41 1 0 1.257408 9.376964 10.471304 42 1 0 4.710497 8.546201 5.035049 43 1 0 5.017475 6.852217 5.486240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097546 0.000000 3 F 5.627315 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802503 4.447514 4.551040 0.965040 0.000000 6 N 6.820101 5.201081 5.442398 4.153633 4.669560 7 N 6.482607 5.219691 3.477654 4.011247 4.631929 8 N 5.300237 5.311404 3.620186 2.864829 3.618094 9 N 2.598499 7.661122 4.711921 4.189777 4.256063 10 N 9.320469 14.636232 11.544795 11.680800 11.610007 11 C 7.234265 5.127253 4.677161 4.576485 5.108324 12 C 5.566057 5.288923 4.853439 3.001310 3.659335 13 C 4.244610 5.769449 2.964056 2.344071 3.191134 14 C 3.316644 4.896562 2.826851 1.407840 1.951935 15 C 4.525938 3.608988 2.354272 2.456200 2.518072 16 C 5.044405 2.343300 3.623751 2.777732 2.479680 17 C 6.334112 1.349196 4.078959 4.160386 3.810280 18 C 7.066167 2.369977 3.618087 5.045522 4.813178 19 C 6.731098 3.630053 2.369978 4.889199 4.850760 20 C 5.542341 4.055062 1.377704 3.755267 3.872343 21 C 2.802119 5.818185 2.842039 2.389656 2.695613 22 C 1.766696 6.674962 4.149599 2.851902 2.985375 23 C 1.676672 8.421566 6.558084 4.406595 4.362180 24 C 2.557422 8.563406 6.027480 4.878976 4.871112 25 C 3.983282 9.791732 7.034749 6.335241 6.302352 26 C 4.662695 10.858478 8.382770 7.271430 7.204825 27 C 6.038255 12.035516 9.398716 8.609341 8.534525 28 C 6.742911 12.248040 9.257795 9.101989 9.044016 29 C 6.300936 11.319602 8.061168 8.380897 8.351028 30 C 4.997655 10.063871 6.858328 7.001795 6.988537 31 C 8.164960 13.557413 10.503126 10.525013 10.459192 32 H 8.267717 5.377579 5.230335 5.589800 6.057713 33 H 5.022008 5.672090 5.466395 2.678217 3.331081 34 H 4.755606 2.554570 4.517278 2.435830 1.978157 35 H 8.062644 2.575053 4.533422 6.083172 5.788875 36 H 3.747757 6.103328 2.176103 3.367521 3.652130 37 H 2.407666 9.193580 7.622200 5.176936 5.088247 38 H 4.369172 10.884697 8.760430 7.109262 7.028632 39 H 6.719700 12.885046 10.419446 9.386714 9.295431 40 H 7.134816 11.680323 8.199576 9.014190 8.996271 41 H 4.954691 9.399915 5.924757 6.578886 6.597058 42 H 4.880716 6.212798 2.330436 3.293185 4.059507 43 H 3.899191 6.636991 3.885087 2.490560 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961774 6.874577 6.015462 0.000000 10 N 15.518761 14.279686 13.503661 7.582260 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781474 14.308888 13 C 3.585227 2.425917 1.439071 4.668412 12.091648 14 C 4.258275 3.350296 2.454870 3.766078 11.340365 15 C 4.259971 3.190855 2.854705 4.638492 12.036737 16 C 4.138705 3.715836 3.435680 5.582421 12.903686 17 C 4.758300 4.280016 4.388512 6.623826 13.701866 18 C 5.457829 4.463512 4.867101 6.864457 13.683713 19 C 5.530364 4.019479 4.467483 6.156772 12.909545 20 C 4.938456 3.329317 3.468719 5.041663 12.103384 21 C 5.697680 4.545094 3.747187 2.370522 9.902162 22 C 6.694362 5.791321 4.835843 1.340661 8.877948 23 C 8.450490 7.932160 6.804235 2.298064 7.752219 24 C 8.842347 7.968570 6.989954 1.332645 6.837375 25 C 10.262445 9.269794 8.351275 2.430962 5.370098 26 C 11.269243 10.438378 9.436148 3.704619 4.818498 27 C 12.583735 11.653978 10.700491 4.843757 3.498982 28 C 12.974713 11.826411 10.995219 5.043822 2.586985 29 C 12.117560 10.814563 10.085948 4.204692 3.500366 30 C 10.749770 9.497681 8.737525 2.823692 4.818168 31 C 14.377156 13.174347 12.375910 6.440304 1.158976 32 H 2.146073 2.093179 3.116517 8.865738 16.320039 33 H 2.146638 3.226606 2.126069 6.599999 14.041995 34 H 3.986619 4.119348 3.586010 5.788196 13.128232 35 H 6.246952 5.343549 5.862461 7.799061 14.376458 36 H 6.182182 4.674791 4.144178 2.545856 9.701792 37 H 9.183067 8.835874 7.652652 3.329590 7.685621 38 H 11.127275 10.504592 9.411490 4.059606 5.615660 39 H 13.387699 12.560108 11.556578 5.802917 3.480617 40 H 12.604439 11.153033 10.533913 4.841947 3.481945 41 H 10.143170 8.746764 8.094918 2.463339 5.634118 42 H 4.202122 2.490421 2.046795 4.746055 11.935390 43 H 4.000006 3.233961 2.078026 4.609270 11.868571 11 12 13 14 15 11 C 0.000000 12 C 2.086316 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249275 3.197754 1.546399 0.000000 15 C 3.984043 3.592354 2.540081 1.555157 0.000000 16 C 4.081720 3.709264 3.552288 2.553961 1.394116 17 C 4.485627 4.663094 4.678778 3.815436 2.384124 18 C 4.847796 5.426175 5.058393 4.340417 2.785649 19 C 4.741966 5.335279 4.410792 3.855618 2.433616 20 C 4.282413 4.464680 3.141439 2.575060 1.390604 21 C 5.592754 4.603355 2.497443 1.472522 2.425416 22 C 6.770790 5.501940 3.562970 2.556026 3.608961 23 C 8.786021 7.184754 5.606678 4.706807 5.825926 24 C 8.968065 7.606341 5.666948 4.772798 5.748170 25 C 10.324672 9.031852 6.987480 6.140734 7.022874 26 C 11.442097 10.006138 8.098179 7.267252 8.223388 27 C 12.700827 11.326675 9.333781 8.525222 9.418222 28 C 12.948108 11.755968 9.596199 8.809801 9.573115 29 C 11.978223 10.945864 8.685503 7.912894 8.569991 30 C 10.639237 9.576086 7.346310 6.542736 7.242263 31 C 14.317995 13.163547 10.968469 10.203217 10.926068 32 H 1.077335 3.125969 4.441443 5.199536 4.728755 33 H 3.142880 1.075933 2.840743 3.308825 3.995763 34 H 4.282106 3.495290 3.790394 2.785244 2.174722 35 H 5.598794 6.358745 6.126812 5.422442 3.867315 36 H 5.844244 5.198172 2.903765 2.187073 2.666865 37 H 9.624071 7.911685 6.513329 5.650286 6.786141 38 H 11.426910 9.846766 8.134414 7.308619 8.355195 39 H 13.573580 12.114442 10.208687 9.407721 10.344254 40 H 12.357053 11.479112 9.141004 8.408387 8.944439 41 H 9.923927 9.025081 6.717537 5.936739 6.512921 42 H 3.739529 3.331358 1.083224 2.176254 2.843718 43 H 4.119797 2.786502 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550701 4.677723 4.974498 4.273515 2.991214 22 C 4.497207 5.667522 6.084628 5.491583 4.283300 23 C 6.433440 7.632056 8.226970 7.791532 6.642428 24 C 6.547988 7.637590 8.002281 7.396739 6.291631 25 C 7.853326 8.855824 9.102849 8.433908 7.407380 26 C 8.964058 10.004487 10.345953 9.747397 8.710712 27 C 10.189020 11.167641 11.419627 10.775153 9.795612 28 C 10.430969 11.308457 11.391151 10.650533 9.754425 29 C 9.500123 10.312218 10.280146 9.467316 8.615189 30 C 8.177342 9.045248 9.079724 8.286941 7.365947 31 C 11.789930 12.620286 12.642738 11.881115 11.038008 32 H 4.729229 4.848757 5.041808 5.011852 4.815537 33 H 4.036453 5.143752 6.065117 6.030922 5.070606 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948715 4.855135 4.842916 3.902199 2.688039 37 H 7.290106 8.496601 9.169818 8.804043 7.668147 38 H 8.999333 10.108043 10.586685 10.078836 8.998268 39 H 11.063544 12.066931 12.379508 11.778154 10.786641 40 H 9.919665 10.634341 10.463424 9.584565 8.825388 41 H 7.519226 8.317570 8.238586 7.371698 6.491846 42 H 4.060300 5.003694 5.087464 4.185640 2.943759 43 H 4.395974 5.619329 6.096597 5.470390 4.169479 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515219 2.218117 1.404084 0.000000 25 C 4.792430 3.598290 2.551851 1.467539 0.000000 26 C 6.004183 4.716137 3.012333 2.499827 1.397100 27 C 7.200495 5.971302 4.393825 3.765318 2.413226 28 C 7.394432 6.315386 5.204328 4.250430 2.783114 29 C 6.455589 5.537946 4.960783 3.745437 2.413816 30 C 5.092608 4.157580 3.789335 2.470634 1.398124 31 C 8.773062 7.727935 6.606961 5.678414 4.211123 32 H 6.503654 7.732523 9.807536 9.938760 11.272442 33 H 4.631633 5.287281 6.662889 7.261682 8.710595 34 H 3.879963 4.602657 6.243935 6.587551 7.955465 35 H 6.012227 7.084223 9.178115 8.922900 9.965445 36 H 1.080704 2.083065 4.441433 3.854082 4.912416 37 H 4.818310 3.473108 1.077488 2.232655 2.933939 38 H 6.183202 4.826876 2.704195 2.736411 2.159554 39 H 8.131419 6.855860 5.044655 4.638417 3.393148 40 H 6.937088 6.179305 5.903196 4.610612 3.394477 41 H 4.466049 3.771739 4.062185 2.659465 2.142663 42 H 2.683857 3.863079 6.046914 5.865855 7.061316 43 H 2.811377 3.521800 5.224722 5.426350 6.748063 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785012 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423543 13.663370 13.857823 12.841806 11.519260 33 H 9.571752 10.922381 11.468968 10.768539 9.397752 34 H 8.950832 10.230280 10.611988 9.794540 8.452746 35 H 11.205004 12.235120 12.155546 11.027888 9.879937 36 H 6.234443 7.305036 7.293898 6.206731 4.909730 37 H 2.874396 4.204699 5.250120 5.291923 4.306350 38 H 1.080104 2.124024 3.375485 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387705 3.864593 3.385219 2.139423 1.079656 42 H 8.256125 9.406253 9.520424 8.510170 7.224773 43 H 7.745649 8.999788 9.366552 8.566498 7.241146 31 32 33 34 35 31 C 0.000000 32 H 15.211903 0.000000 33 H 12.888579 4.154640 0.000000 34 H 11.997297 5.009408 3.572259 0.000000 35 H 13.365368 5.625233 7.019791 4.248423 0.000000 36 H 8.610298 6.655274 5.400995 4.512645 5.829791 37 H 6.580150 10.663072 7.284532 6.992187 10.106242 38 H 4.566831 12.441884 9.307507 8.857409 11.472493 39 H 2.665477 14.556794 11.644493 11.036636 13.196224 40 H 2.667042 13.167226 11.389154 10.313668 11.154591 41 H 4.582822 10.756396 8.957248 7.908371 9.025069 42 H 10.843720 4.579112 3.826537 4.525510 6.120842 43 H 10.742687 5.144391 2.779157 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585176 2.201494 0.000000 39 H 8.301861 4.644658 2.446030 0.000000 40 H 6.531416 6.313602 4.946140 4.292323 0.000000 41 H 4.104422 4.788724 4.288762 4.944385 2.472119 42 H 2.671296 7.015218 8.421366 10.333241 8.852916 43 H 3.371087 6.043246 7.693430 9.814078 9.103026 41 42 43 41 H 0.000000 42 H 6.493602 0.000000 43 H 6.735229 1.779717 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): 0.3356619 0.0584122 0.0556087 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 2821.9893643357 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 = 2821.9541742092 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= 0.000054 -0.000030 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1111. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2894 1244. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2670. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2874 225. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.56D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001205 -0.000000244 -0.000000564 2 9 -0.000001731 0.000002891 0.000000618 3 9 0.000001000 -0.000000055 0.000000366 4 8 -0.000001600 0.000000028 -0.000000598 5 1 -0.000001762 0.000000716 -0.000000354 6 7 -0.000002386 -0.000000415 -0.000001151 7 7 -0.000000828 -0.000000650 -0.000000615 8 7 -0.000001239 -0.000000845 -0.000000880 9 7 0.000000653 -0.000000285 0.000000060 10 7 0.000003642 -0.000000756 0.000001060 11 6 -0.000001629 -0.000000393 -0.000000826 12 6 -0.000002212 -0.000000628 -0.000001051 13 6 -0.000000677 -0.000000975 -0.000000617 14 6 -0.000000694 -0.000000040 -0.000000257 15 6 -0.000000480 0.000000763 0.000000156 16 6 -0.000001245 0.000001507 0.000000150 17 6 -0.000001047 0.000002215 0.000000578 18 6 -0.000000131 0.000002189 0.000000960 19 6 0.000000591 0.000001386 0.000000911 20 6 0.000000389 0.000000850 0.000000454 21 6 0.000000036 -0.000000206 -0.000000131 22 6 -0.000000100 -0.000000190 -0.000000123 23 6 -0.000000652 -0.000000371 -0.000000435 24 6 0.000000306 -0.000000406 0.000000040 25 6 0.000001053 -0.000000448 0.000000190 26 6 0.000000785 -0.000000608 0.000000009 27 6 0.000001448 -0.000000643 0.000000269 28 6 0.000002397 -0.000000638 0.000000609 29 6 0.000002635 -0.000000478 0.000000827 30 6 0.000001983 -0.000000431 0.000000572 31 6 0.000003059 -0.000000700 0.000000869 32 1 -0.000001532 -0.000000281 -0.000000725 33 1 -0.000002650 -0.000000717 -0.000001324 34 1 -0.000001935 0.000001509 -0.000000054 35 1 -0.000000041 0.000002819 0.000001242 36 1 0.000000760 -0.000000185 0.000000208 37 1 -0.000001027 -0.000000442 -0.000000568 38 1 0.000000063 -0.000000668 -0.000000286 39 1 0.000001239 -0.000000789 0.000000122 40 1 0.000003382 -0.000000440 0.000001104 41 1 0.000002177 -0.000000294 0.000000700 42 1 0.000000081 -0.000001168 -0.000000504 43 1 -0.000000876 -0.000001483 -0.000001012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003642 RMS 0.000001160 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 0.000000021 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 22 23 24 121 DE= 3.23D-11 DEPred=-5.99D-12 R=-5.39D+00 Trust test=-5.39D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00089 0.00347 0.00511 0.00617 0.00959 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01873 0.01886 0.01974 0.02087 0.02118 Eigenvalues --- 0.02119 0.02137 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02328 0.02386 0.02478 0.02504 0.02518 Eigenvalues --- 0.02724 0.02940 0.03941 0.04708 0.05428 Eigenvalues --- 0.05553 0.06404 0.06601 0.07140 0.07322 Eigenvalues --- 0.07945 0.08365 0.09121 0.11850 0.12697 Eigenvalues --- 0.14157 0.15808 0.15870 0.15944 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16096 Eigenvalues --- 0.16142 0.16754 0.20176 0.21390 0.22086 Eigenvalues --- 0.22718 0.23005 0.23186 0.23740 0.23816 Eigenvalues --- 0.24026 0.24399 0.24806 0.24921 0.25036 Eigenvalues --- 0.25196 0.25730 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33119 0.34239 0.34719 Eigenvalues --- 0.34944 0.35365 0.35518 0.35801 0.35870 Eigenvalues --- 0.35890 0.35945 0.35976 0.36116 0.36337 Eigenvalues --- 0.36460 0.36529 0.36832 0.38022 0.40970 Eigenvalues --- 0.41075 0.41398 0.42067 0.42494 0.42970 Eigenvalues --- 0.44005 0.45216 0.45571 0.46209 0.46381 Eigenvalues --- 0.46630 0.47179 0.47474 0.47844 0.49748 Eigenvalues --- 0.50298 0.52074 0.52432 0.52609 0.53455 Eigenvalues --- 0.53968 0.54752 0.55062 0.57035 0.57635 Eigenvalues --- 0.60901 0.67133 1.28843 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-8.07111186D-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= 8.85214082D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004332 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 3.33857 -0.00000 0.00000 0.00000 0.00000 3.33857 R2 3.16845 -0.00000 0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 -0.00000 0.00000 0.00000 0.00000 2.54961 R4 2.60348 -0.00000 0.00000 -0.00000 -0.00000 2.60348 R5 1.82366 -0.00000 0.00000 0.00000 0.00000 1.82366 R6 2.66043 0.00000 0.00000 0.00000 0.00000 2.66043 R7 2.56481 0.00000 0.00000 -0.00000 -0.00000 2.56481 R8 2.49036 0.00000 0.00000 0.00000 0.00000 2.49036 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48893 -0.00000 0.00000 0.00000 0.00000 2.48893 R11 2.53972 -0.00000 0.00000 -0.00000 -0.00000 2.53972 R12 2.71945 0.00000 0.00000 0.00000 0.00000 2.71945 R13 2.53348 -0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.51833 0.00000 0.00000 -0.00000 -0.00000 2.51833 R15 2.19015 0.00000 0.00000 -0.00000 -0.00000 2.19015 R16 2.03587 0.00000 0.00000 0.00000 0.00000 2.03587 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92227 -0.00000 0.00000 0.00000 0.00000 2.92227 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05588 0.00000 0.00000 0.00000 0.00000 2.05588 R21 2.93882 0.00000 0.00000 0.00000 0.00000 2.93882 R22 2.78266 -0.00000 0.00000 -0.00000 -0.00000 2.78266 R23 2.63450 0.00000 0.00000 0.00000 0.00000 2.63450 R24 2.62786 -0.00000 0.00000 -0.00000 -0.00000 2.62786 R25 2.61310 0.00000 0.00000 0.00000 0.00000 2.61310 R26 2.03952 -0.00000 0.00000 0.00000 0.00000 2.03952 R27 2.63003 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R28 2.61775 -0.00000 0.00000 -0.00000 -0.00000 2.61775 R29 2.05252 0.00000 0.00000 0.00000 0.00000 2.05252 R30 2.58171 -0.00000 0.00000 -0.00000 -0.00000 2.58171 R31 2.60113 0.00000 0.00000 -0.00000 -0.00000 2.60113 R32 2.04223 0.00000 0.00000 0.00000 0.00000 2.04223 R33 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R34 2.03616 0.00000 0.00000 0.00000 0.00000 2.03616 R35 2.77325 -0.00000 0.00000 -0.00000 -0.00000 2.77325 R36 2.64014 -0.00000 0.00000 0.00000 0.00000 2.64014 R37 2.64207 -0.00000 0.00000 -0.00000 -0.00000 2.64207 R38 2.61230 0.00000 0.00000 0.00000 0.00000 2.61230 R39 2.04110 0.00000 0.00000 0.00000 0.00000 2.04110 R40 2.64058 -0.00000 0.00000 0.00000 0.00000 2.64058 R41 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R42 2.64229 -0.00000 0.00000 -0.00000 -0.00000 2.64229 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R45 2.04086 -0.00000 0.00000 0.00000 0.00000 2.04086 R46 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 A1 1.55281 0.00000 0.00000 -0.00000 -0.00000 1.55281 A2 1.90712 -0.00000 0.00000 -0.00000 -0.00000 1.90712 A3 1.78887 0.00000 0.00000 0.00000 0.00000 1.78887 A4 1.78510 0.00000 0.00000 -0.00000 -0.00000 1.78510 A5 1.91589 0.00000 0.00000 0.00000 0.00000 1.91589 A6 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A7 2.25339 -0.00000 0.00000 -0.00000 -0.00000 2.25339 A8 1.95723 0.00000 0.00000 -0.00000 -0.00000 1.95723 A9 2.01034 -0.00000 0.00000 0.00000 0.00000 2.01034 A10 2.15090 0.00000 0.00000 -0.00000 -0.00000 2.15090 A11 2.12192 0.00000 0.00000 0.00000 0.00000 2.12192 A12 1.92446 -0.00000 0.00000 -0.00000 -0.00000 1.92446 A13 2.21970 0.00000 0.00000 0.00000 0.00000 2.21970 A14 2.13902 0.00000 0.00000 0.00000 0.00000 2.13902 A15 1.92989 -0.00000 0.00000 0.00000 0.00000 1.92989 A16 1.87877 0.00000 0.00000 -0.00000 -0.00000 1.87877 A17 1.91740 -0.00000 0.00000 -0.00000 -0.00000 1.91740 A18 1.92798 0.00000 0.00000 -0.00000 -0.00000 1.92798 A19 1.88826 0.00000 0.00000 0.00000 0.00000 1.88826 A20 1.92181 -0.00000 0.00000 -0.00000 -0.00000 1.92181 A21 1.83126 -0.00000 0.00000 0.00000 0.00000 1.83126 A22 1.95281 0.00000 0.00000 0.00000 0.00000 1.95281 A23 1.95658 -0.00000 0.00000 -0.00000 -0.00000 1.95658 A24 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A25 1.94803 0.00000 0.00000 -0.00000 -0.00000 1.94803 A26 1.85764 -0.00000 0.00000 0.00000 0.00000 1.85764 A27 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A28 2.12566 -0.00000 0.00000 -0.00000 -0.00000 2.12566 A29 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 A30 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 A31 2.13967 -0.00000 0.00000 -0.00000 -0.00000 2.13967 A32 2.07712 0.00000 0.00000 -0.00000 -0.00000 2.07712 A33 2.06157 0.00000 0.00000 -0.00000 -0.00000 2.06157 A34 2.08879 0.00000 0.00000 -0.00000 -0.00000 2.08879 A35 2.13195 -0.00000 0.00000 0.00000 0.00000 2.13195 A36 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A37 2.05453 -0.00000 0.00000 0.00000 0.00000 2.05453 A38 2.14004 0.00000 0.00000 -0.00000 -0.00000 2.14004 A39 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 A40 2.03362 -0.00000 0.00000 0.00000 0.00000 2.03362 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.16342 -0.00000 0.00000 -0.00000 -0.00000 2.16342 A43 2.22609 0.00000 0.00000 0.00000 0.00000 2.22609 A44 2.04278 -0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01429 -0.00000 0.00000 -0.00000 -0.00000 2.01429 A46 1.96825 -0.00000 0.00000 0.00000 0.00000 1.96825 A47 2.19335 -0.00000 0.00000 -0.00000 -0.00000 2.19335 A48 2.12024 0.00000 0.00000 -0.00000 -0.00000 2.12024 A49 1.95338 -0.00000 0.00000 -0.00000 -0.00000 1.95338 A50 2.10017 0.00000 0.00000 0.00000 0.00000 2.10018 A51 2.22961 -0.00000 0.00000 -0.00000 -0.00000 2.22961 A52 1.99306 -0.00000 0.00000 0.00000 0.00000 1.99306 A53 2.10157 0.00000 0.00000 0.00000 0.00000 2.10157 A54 2.18851 -0.00000 0.00000 -0.00000 -0.00000 2.18851 A55 2.12087 -0.00000 0.00000 -0.00000 -0.00000 2.12087 A56 2.07865 0.00000 0.00000 0.00000 0.00000 2.07865 A57 2.08366 0.00000 0.00000 0.00000 0.00000 2.08366 A58 2.10324 -0.00000 0.00000 -0.00000 -0.00000 2.10324 A59 2.10828 -0.00000 0.00000 -0.00000 -0.00000 2.10828 A60 2.07165 0.00000 0.00000 0.00000 0.00000 2.07166 A61 2.08848 -0.00000 0.00000 -0.00000 -0.00000 2.08848 A62 2.09983 0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09488 0.00000 0.00000 -0.00000 -0.00000 2.09488 A64 2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A65 2.09150 -0.00000 0.00000 -0.00000 -0.00000 2.09150 A66 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A67 2.08761 -0.00000 0.00000 -0.00000 -0.00000 2.08761 A68 2.09416 0.00000 0.00000 0.00000 0.00000 2.09416 A69 2.10141 0.00000 0.00000 -0.00000 -0.00000 2.10141 A70 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A71 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A72 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A73 3.14200 0.00000 0.00000 0.00000 0.00000 3.14200 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00594 -0.00000 0.00000 -0.00000 -0.00000 -0.00594 D2 3.08046 -0.00000 0.00000 -0.00000 -0.00000 3.08046 D3 0.00231 0.00000 0.00000 -0.00000 -0.00000 0.00231 D4 3.13793 0.00000 0.00000 -0.00001 -0.00001 3.13792 D5 -2.84931 -0.00000 0.00000 -0.00000 -0.00000 -2.84931 D6 -0.76889 -0.00000 0.00000 -0.00000 -0.00000 -0.76889 D7 1.31659 0.00000 0.00000 0.00000 0.00000 1.31659 D8 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D9 3.13666 0.00000 0.00000 -0.00000 -0.00000 3.13666 D10 -0.01124 -0.00000 0.00000 -0.00000 -0.00000 -0.01124 D11 3.13337 -0.00000 0.00000 -0.00000 -0.00000 3.13337 D12 -0.01275 -0.00000 0.00000 0.00000 0.00000 -0.01275 D13 -3.04142 -0.00000 0.00000 -0.00000 -0.00000 -3.04142 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00595 D15 -3.12773 0.00000 0.00000 0.00000 0.00000 -3.12773 D16 0.01588 0.00000 0.00000 0.00000 0.00000 0.01589 D17 -3.12856 0.00000 0.00000 0.00000 0.00000 -3.12856 D18 3.03232 0.00000 0.00000 0.00000 0.00000 3.03233 D19 -0.11212 0.00000 0.00000 0.00000 0.00000 -0.11212 D20 1.76021 0.00000 0.00000 0.00000 0.00000 1.76021 D21 -0.34729 0.00000 0.00000 0.00000 0.00000 -0.34729 D22 -2.43999 0.00000 0.00000 0.00000 0.00000 -2.43999 D23 -1.24429 0.00000 0.00000 0.00000 0.00000 -1.24429 D24 2.93140 -0.00000 0.00000 0.00000 0.00000 2.93140 D25 0.83869 0.00000 0.00000 0.00000 0.00000 0.83870 D26 0.00803 0.00000 0.00000 0.00000 0.00000 0.00804 D27 -3.08098 0.00000 0.00000 0.00000 0.00000 -3.08098 D28 -0.00634 -0.00000 0.00000 -0.00000 -0.00000 -0.00635 D29 -3.13879 -0.00000 0.00000 -0.00000 -0.00000 -3.13879 D30 1.21141 0.00000 0.00000 -0.00000 -0.00000 1.21141 D31 -0.89140 -0.00000 0.00000 -0.00000 -0.00000 -0.89141 D32 -2.94889 -0.00000 0.00000 -0.00000 -0.00000 -2.94889 D33 -2.99383 0.00000 0.00000 -0.00000 -0.00000 -2.99383 D34 1.18653 -0.00000 0.00000 -0.00000 -0.00000 1.18653 D35 -0.87095 -0.00000 0.00000 -0.00000 -0.00000 -0.87095 D36 -0.88908 0.00000 0.00000 -0.00000 -0.00000 -0.88908 D37 -2.99190 -0.00000 0.00000 -0.00000 -0.00000 -2.99190 D38 1.23380 0.00000 0.00000 -0.00000 -0.00000 1.23380 D39 -0.06905 0.00000 0.00000 -0.00000 -0.00000 -0.06905 D40 -3.12420 0.00000 0.00000 -0.00000 -0.00000 -3.12420 D41 1.95869 0.00000 0.00000 -0.00000 -0.00000 1.95869 D42 -1.09646 0.00000 0.00000 -0.00000 -0.00000 -1.09646 D43 -2.21183 -0.00000 0.00000 -0.00000 -0.00000 -2.21183 D44 1.01622 -0.00000 0.00000 -0.00000 -0.00000 1.01621 D45 0.10710 0.00000 0.00000 0.00000 0.00000 0.10710 D46 -3.02571 0.00000 0.00000 0.00000 0.00000 -3.02570 D47 -1.94156 0.00000 0.00000 0.00000 0.00000 -1.94156 D48 1.20882 0.00000 0.00000 0.00000 0.00000 1.20882 D49 2.24751 0.00000 0.00000 0.00000 0.00000 2.24751 D50 -0.88530 0.00000 0.00000 0.00000 0.00000 -0.88530 D51 -3.08673 0.00000 0.00000 -0.00000 -0.00000 -3.08673 D52 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D53 -0.02846 -0.00000 0.00000 -0.00000 -0.00000 -0.02846 D54 3.05321 0.00000 0.00000 -0.00000 -0.00000 3.05321 D55 0.03888 -0.00000 0.00000 -0.00000 -0.00000 0.03888 D56 3.13427 0.00000 0.00000 0.00000 0.00000 3.13427 D57 -3.01772 -0.00000 0.00000 -0.00000 -0.00000 -3.01772 D58 0.07767 0.00000 0.00000 0.00000 0.00000 0.07767 D59 3.13592 -0.00000 0.00000 -0.00000 -0.00000 3.13592 D60 -0.05089 -0.00000 0.00000 0.00000 0.00000 -0.05089 D61 0.05206 -0.00000 0.00000 -0.00000 -0.00000 0.05206 D62 -3.13475 -0.00000 0.00000 -0.00000 -0.00000 -3.13475 D63 -3.10158 0.00000 0.00000 0.00000 0.00000 -3.10158 D64 0.08206 0.00000 0.00000 -0.00000 -0.00000 0.08206 D65 0.08592 0.00000 0.00000 -0.00000 -0.00000 0.08592 D66 -3.01363 0.00000 0.00000 -0.00000 -0.00000 -3.01363 D67 -0.03782 -0.00000 0.00000 0.00000 0.00000 -0.03782 D68 3.05958 0.00000 0.00000 0.00000 0.00000 3.05958 D69 3.05048 0.00000 0.00000 0.00000 0.00000 3.05048 D70 -0.04363 -0.00000 0.00000 -0.00000 -0.00000 -0.04363 D71 0.08518 0.00000 0.00000 -0.00000 -0.00000 0.08517 D72 -3.11609 -0.00000 0.00000 -0.00001 -0.00001 -3.11610 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01683 0.00000 0.00000 -0.00000 -0.00000 0.01683 D75 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00174 D76 3.13365 0.00000 0.00000 -0.00000 -0.00000 3.13365 D77 -3.13333 -0.00000 0.00000 0.00001 0.00001 -3.13332 D78 -0.00142 0.00000 0.00000 0.00001 0.00001 -0.00141 D79 -3.08877 0.00000 0.00000 0.00007 0.00007 -3.08870 D80 0.05388 0.00000 0.00000 0.00007 0.00007 0.05395 D81 0.06306 0.00000 0.00000 0.00007 0.00007 0.06313 D82 -3.07748 0.00000 0.00000 0.00007 0.00007 -3.07741 D83 -3.13849 -0.00000 0.00000 -0.00000 -0.00000 -3.13849 D84 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D85 0.00205 -0.00000 0.00000 0.00000 0.00000 0.00205 D86 -3.13504 0.00000 0.00000 0.00001 0.00001 -3.13503 D87 3.13865 -0.00000 0.00000 0.00000 0.00000 3.13865 D88 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D89 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D90 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D91 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13655 -0.00000 0.00000 -0.00001 -0.00001 3.13654 D94 -0.00379 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D97 3.13939 -0.00000 0.00000 -0.00000 -0.00000 3.13939 D98 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D106 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000268 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-9.961692D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232974 5.345029 7.761929 2 9 0 -0.190502 7.364973 1.404111 3 9 0 2.984929 10.101590 4.850510 4 8 0 2.750443 5.900375 5.089307 5 1 0 1.807503 5.708608 5.015872 6 7 0 4.881588 6.221699 1.538583 7 7 0 4.823731 8.230820 2.567280 8 7 0 4.701905 7.230218 3.467407 9 7 0 1.897486 7.717779 8.766771 10 7 0 -0.126112 9.166917 15.928875 11 6 0 4.932432 7.573711 1.431015 12 6 0 4.726894 6.044472 2.835258 13 6 0 4.432864 7.515258 4.852071 14 6 0 2.936207 7.293471 5.171723 15 6 0 2.054725 8.057735 4.143422 16 6 0 1.276309 7.346441 3.231452 17 6 0 0.556286 8.057457 2.289042 18 6 0 0.540338 9.448900 2.264291 19 6 0 1.343773 10.158571 3.141663 20 6 0 2.091779 9.443504 4.033641 21 6 0 2.580963 7.822246 6.499323 22 6 0 2.227443 7.106035 7.620354 23 6 0 1.797217 5.503446 9.373217 24 6 0 1.660094 6.849270 9.749258 25 6 0 1.279787 7.324117 11.084756 26 6 0 1.086493 6.437883 12.147355 27 6 0 0.724826 6.907750 13.396101 28 6 0 0.552452 8.280025 13.595323 29 6 0 0.745383 9.175289 12.538744 30 6 0 1.106482 8.695441 11.294960 31 6 0 0.178052 8.769361 14.883571 32 1 0 5.059820 8.087024 0.492435 33 1 0 4.632976 5.108142 3.356890 34 1 0 1.257843 6.267796 3.199752 35 1 0 -0.142532 9.934041 1.572885 36 1 0 2.587620 8.896362 6.618275 37 1 0 1.651068 4.629206 9.985855 38 1 0 1.220137 5.374663 12.011979 39 1 0 0.576814 6.220016 14.215291 40 1 0 0.611277 10.235028 12.697879 41 1 0 1.257274 9.376954 10.471274 42 1 0 4.710499 8.546185 5.035056 43 1 0 5.017460 6.852197 5.486248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097553 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937092 4.214523 0.000000 5 H 2.802506 4.447515 4.551040 0.965040 0.000000 6 N 6.820098 5.201082 5.442401 4.153633 4.669561 7 N 6.482606 5.219692 3.477659 4.011248 4.631931 8 N 5.300234 5.311403 3.620188 2.864829 3.618094 9 N 2.598499 7.661131 4.711919 4.189777 4.256067 10 N 9.320467 14.636254 11.544798 11.680801 11.610013 11 C 7.234263 5.127255 4.677166 4.576486 5.108325 12 C 5.566053 5.288921 4.853441 3.001309 3.659334 13 C 4.244607 5.769448 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407840 1.951935 15 C 4.525941 3.608988 2.354272 2.456200 2.518072 16 C 5.044410 2.343300 3.623751 2.777733 2.479681 17 C 6.334118 1.349196 4.078959 4.160386 3.810282 18 C 7.066172 2.369977 3.618088 5.045523 4.813179 19 C 6.731101 3.630053 2.369978 4.889199 4.850761 20 C 5.542343 4.055062 1.377704 3.755267 3.872343 21 C 2.802119 5.818188 2.842038 2.389656 2.695613 22 C 1.766696 6.674968 4.149598 2.851902 2.985378 23 C 1.676672 8.421577 6.558083 4.406595 4.362184 24 C 2.557422 8.563418 6.027479 4.878976 4.871117 25 C 3.983281 9.791747 7.034748 6.335241 6.302357 26 C 4.662693 10.858523 8.382765 7.271430 7.204842 27 C 6.038253 12.035560 9.398713 8.609342 8.534540 28 C 6.742910 12.248059 9.257796 9.101989 9.044021 29 C 6.300934 11.319593 8.061175 8.380897 8.351022 30 C 4.997654 10.063857 6.858334 7.001795 6.988530 31 C 8.164958 13.557433 10.503129 10.525013 10.459197 32 H 8.267717 5.377583 5.230341 5.589802 6.057715 33 H 5.022001 5.672087 5.466395 2.678214 3.331077 34 H 4.755612 2.554570 4.517278 2.435830 1.978159 35 H 8.062650 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103330 2.176102 3.367520 3.652130 37 H 2.407667 9.193592 7.622200 5.176937 5.088252 38 H 4.369170 10.884765 8.760420 7.109262 7.028658 39 H 6.719698 12.885109 10.419441 9.386715 9.295452 40 H 7.134815 11.680294 8.199587 9.014190 8.996258 41 H 4.954690 9.399871 5.924768 6.578885 6.597039 42 H 4.880713 6.212796 2.330436 3.293185 4.059507 43 H 3.899186 6.636991 3.885086 2.490561 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961772 6.874577 6.015459 0.000000 10 N 15.518758 14.279686 13.503657 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781471 14.308883 13 C 3.585227 2.425917 1.439071 4.668408 12.091643 14 C 4.258276 3.350298 2.454870 3.766078 11.340366 15 C 4.259973 3.190858 2.854706 4.638496 12.036745 16 C 4.138706 3.715838 3.435679 5.582428 12.903699 17 C 4.758302 4.280019 4.388512 6.623834 13.701884 18 C 5.457832 4.463516 4.867102 6.864464 13.683732 19 C 5.530368 4.019483 4.467484 6.156777 12.909559 20 C 4.938459 3.329321 3.468720 5.041666 12.103393 21 C 5.697680 4.545096 3.747187 2.370522 9.902164 22 C 6.694361 5.791321 4.835841 1.340661 8.877949 23 C 8.450486 7.932158 6.804230 2.298064 7.752216 24 C 8.842344 7.968568 6.989949 1.332645 6.837374 25 C 10.262442 9.269792 8.351271 2.430962 5.370098 26 C 11.269229 10.438362 9.436128 3.704618 4.818498 27 C 12.583722 11.653965 10.700473 4.843756 3.498982 28 C 12.974710 11.826410 10.995215 5.043823 2.586985 29 C 12.117567 10.814575 10.085957 4.204695 3.500366 30 C 10.749777 9.497694 8.737536 2.823694 4.818168 31 C 14.377154 13.174346 12.375905 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865740 16.320041 33 H 2.146638 3.226606 2.126069 6.599994 14.041986 34 H 3.986619 4.119349 3.586009 5.788203 13.128245 35 H 6.246955 5.343552 5.862461 7.799069 14.376480 36 H 6.182183 4.674794 4.144178 2.545855 9.701794 37 H 9.183065 8.835873 7.652649 3.329589 7.685615 38 H 11.127251 10.504564 9.411457 4.059602 5.615661 39 H 13.387681 12.560087 11.556552 5.802916 3.480617 40 H 12.604453 11.153055 10.533933 4.841951 3.481944 41 H 10.143187 8.746791 8.094944 2.463344 5.634118 42 H 4.202122 2.490420 2.046795 4.746050 11.935384 43 H 4.000005 3.233960 2.078026 4.609263 11.868560 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249276 3.197754 1.546400 0.000000 15 C 3.984046 3.592354 2.540080 1.555157 0.000000 16 C 4.081723 3.709263 3.552287 2.553961 1.394116 17 C 4.485630 4.663093 4.678778 3.815436 2.384124 18 C 4.847800 5.426176 5.058392 4.340417 2.785649 19 C 4.741971 5.335279 4.410792 3.855618 2.433616 20 C 4.282417 4.464681 3.141439 2.575060 1.390604 21 C 5.592756 4.603354 2.497442 1.472522 2.425418 22 C 6.770790 5.501937 3.562967 2.556026 3.608964 23 C 8.786019 7.184749 5.606673 4.706807 5.825930 24 C 8.968064 7.606336 5.666942 4.772798 5.748175 25 C 10.324671 9.031847 6.987474 6.140734 7.022880 26 C 11.442084 10.006120 8.098155 7.267249 8.223402 27 C 12.700816 11.326659 9.333759 8.525220 9.418236 28 C 12.948107 11.755963 9.596193 8.809801 9.573122 29 C 11.978233 10.945871 8.685514 7.912897 8.569990 30 C 10.639247 9.576094 7.346323 6.542739 7.242260 31 C 14.317995 13.163542 10.968464 10.203218 10.926076 32 H 1.077335 3.125969 4.441443 5.199539 4.728759 33 H 3.142880 1.075933 2.840743 3.308823 3.995761 34 H 4.282107 3.495288 3.790393 2.785244 2.174722 35 H 5.598799 6.358746 6.126812 5.422442 3.867315 36 H 5.844246 5.198172 2.903765 2.187073 2.666866 37 H 9.624070 7.911682 6.513326 5.650287 6.786145 38 H 11.426887 9.846735 8.134375 7.308612 8.355214 39 H 13.573562 12.114418 10.208656 9.407717 10.344272 40 H 12.357071 11.479127 9.141027 8.408393 8.944433 41 H 9.923948 9.025100 6.717568 5.936746 6.512908 42 H 3.739528 3.331359 1.083224 2.176254 2.843717 43 H 4.119796 2.786502 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550703 4.677725 4.974500 4.273515 2.991215 22 C 4.497211 5.667527 6.084632 5.491586 4.283302 23 C 6.433448 7.632066 8.226978 7.791538 6.642431 24 C 6.547996 7.637600 8.002290 7.396745 6.291635 25 C 7.853336 8.855836 9.102862 8.433917 7.407385 26 C 8.964086 10.004524 10.345988 9.747420 8.710724 27 C 10.189046 11.167677 11.419662 10.775177 9.795625 28 C 10.430980 11.308472 11.391167 10.650546 9.754433 29 C 9.500118 10.312211 10.280140 9.467314 8.615190 30 C 8.177334 9.045236 9.079713 8.286936 7.365946 31 C 11.789943 12.620303 12.642755 11.881129 11.038016 32 H 4.729232 4.848762 5.041815 5.011859 4.815543 33 H 4.036450 5.143750 6.065116 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359776 36 H 3.948716 4.855136 4.842917 3.902199 2.688040 37 H 7.290114 8.496610 9.169826 8.804048 7.668150 38 H 8.999373 10.108096 10.586735 10.078867 8.998283 39 H 11.063581 12.066981 12.379556 11.778186 10.786657 40 H 9.919649 10.634319 10.463402 9.584553 8.825385 41 H 7.519199 8.317534 8.238552 7.371675 6.491836 42 H 4.060299 5.003692 5.087462 4.185638 2.943757 43 H 4.395974 5.619329 6.096596 5.470390 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792431 3.598290 2.551850 1.467538 0.000000 26 C 6.004180 4.716135 3.012332 2.499826 1.397100 27 C 7.200493 5.971300 4.393824 3.765317 2.413226 28 C 7.394433 6.315386 5.204326 4.250429 2.783114 29 C 6.455594 5.537948 4.960781 3.745437 2.413816 30 C 5.092612 4.157582 3.789333 2.470634 1.398124 31 C 8.773063 7.727935 6.606958 5.678413 4.211122 32 H 6.503656 7.732524 9.807535 9.938759 11.272442 33 H 4.631630 5.287276 6.662881 7.261675 8.710588 34 H 3.879965 4.602662 6.243943 6.587560 7.955475 35 H 6.012229 7.084228 9.178125 8.922911 9.965460 36 H 1.080704 2.083065 4.441432 3.854081 4.912416 37 H 4.818310 3.473109 1.077488 2.232654 2.933935 38 H 6.183194 4.826871 2.704195 2.736409 2.159553 39 H 8.131415 6.855858 5.044654 4.638416 3.393148 40 H 6.937094 6.179308 5.903193 4.610612 3.394477 41 H 4.466057 3.771743 4.062182 2.659465 2.142663 42 H 2.683856 3.863077 6.046909 5.865849 7.061310 43 H 2.811375 3.521795 5.224713 5.426340 6.748052 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423533 13.663362 13.857824 12.841817 11.519271 33 H 9.571731 10.922362 11.468959 10.768543 9.397757 34 H 8.950860 10.230307 10.612000 9.794534 8.452737 35 H 11.205045 12.235162 12.155566 11.027881 9.879924 36 H 6.234439 7.305033 7.293900 6.206737 4.909737 37 H 2.874394 4.204696 5.250114 5.291916 4.306344 38 H 1.080104 2.124025 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256098 9.406228 9.520418 8.510185 7.224791 43 H 7.745612 8.999754 9.366541 8.566511 7.241163 31 32 33 34 35 31 C 0.000000 32 H 15.211905 0.000000 33 H 12.888571 4.154640 0.000000 34 H 11.997309 5.009409 3.572255 0.000000 35 H 13.365389 5.625239 7.019789 4.248423 0.000000 36 H 8.610300 6.655278 5.400993 4.512646 5.829792 37 H 6.580143 10.663072 7.284527 6.992195 10.106252 38 H 4.566832 12.441864 9.307474 8.857452 11.472553 39 H 2.665477 14.556780 11.644466 11.036675 13.196282 40 H 2.667042 13.167244 11.389166 10.313651 11.154565 41 H 4.582822 10.756417 8.957264 7.908343 9.025028 42 H 10.843714 4.579111 3.826537 4.525508 6.120840 43 H 10.742676 5.144391 2.779159 4.438954 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585167 2.201497 0.000000 39 H 8.301856 4.644656 2.446031 0.000000 40 H 6.531427 6.313594 4.946141 4.292323 0.000000 41 H 4.104435 4.788717 4.288762 4.944385 2.472119 42 H 2.671295 7.015215 8.421320 10.333205 8.852946 43 H 3.371086 6.043240 7.693370 9.814030 9.103055 41 42 43 41 H 0.000000 42 H 6.493643 0.000000 43 H 6.735272 1.779717 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): 0.3356622 0.0584122 0.0556087 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 2821.9890974155 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 = 2821.9539072933 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= -0.000066 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2110. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2506 1423. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2110. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 3313 2645. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.68D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001243 -0.000000298 -0.000000548 2 9 -0.000001741 0.000002884 0.000000629 3 9 0.000001077 0.000000025 0.000000425 4 8 -0.000001666 0.000000052 -0.000000604 5 1 -0.000001742 0.000000690 -0.000000352 6 7 -0.000002509 -0.000000423 -0.000001127 7 7 -0.000000859 -0.000000679 -0.000000626 8 7 -0.000001266 -0.000000774 -0.000000787 9 7 0.000000604 -0.000000321 0.000000100 10 7 0.000003628 -0.000000756 0.000001062 11 6 -0.000001536 -0.000000408 -0.000000822 12 6 -0.000002120 -0.000000645 -0.000001154 13 6 -0.000000649 -0.000000974 -0.000000687 14 6 -0.000000670 0.000000022 -0.000000346 15 6 -0.000000472 0.000000673 0.000000174 16 6 -0.000001195 0.000001518 0.000000218 17 6 -0.000001058 0.000002167 0.000000556 18 6 -0.000000145 0.000002204 0.000000930 19 6 0.000000577 0.000001557 0.000000873 20 6 0.000000292 0.000000691 0.000000443 21 6 0.000000012 -0.000000171 -0.000000010 22 6 -0.000000103 -0.000000180 -0.000000098 23 6 -0.000000576 -0.000000349 -0.000000453 24 6 0.000000358 -0.000000377 -0.000000053 25 6 0.000001020 -0.000000473 0.000000187 26 6 0.000000778 -0.000000611 -0.000000005 27 6 0.000001419 -0.000000706 0.000000262 28 6 0.000002380 -0.000000614 0.000000658 29 6 0.000002679 -0.000000454 0.000000788 30 6 0.000001998 -0.000000416 0.000000573 31 6 0.000003081 -0.000000703 0.000000872 32 1 -0.000001544 -0.000000279 -0.000000714 33 1 -0.000002631 -0.000000706 -0.000001327 34 1 -0.000001920 0.000001507 -0.000000043 35 1 -0.000000027 0.000002804 0.000001256 36 1 0.000000747 -0.000000213 0.000000192 37 1 -0.000001018 -0.000000429 -0.000000609 38 1 0.000000026 -0.000000643 -0.000000263 39 1 0.000001225 -0.000000787 0.000000114 40 1 0.000003396 -0.000000433 0.000001109 41 1 0.000002199 -0.000000300 0.000000715 42 1 0.000000084 -0.000001190 -0.000000505 43 1 -0.000000891 -0.000001485 -0.000001004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003628 RMS 0.000001161 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 0.000000022 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 23 24 122 DE= 2.96D-11 DEPred=-9.96D-12 R=-2.97D+00 Trust test=-2.97D+00 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00087 0.00341 0.00509 0.00618 0.00965 Eigenvalues --- 0.01175 0.01343 0.01525 0.01620 0.01840 Eigenvalues --- 0.01872 0.01891 0.01966 0.02091 0.02118 Eigenvalues --- 0.02120 0.02142 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02290 Eigenvalues --- 0.02330 0.02387 0.02478 0.02505 0.02521 Eigenvalues --- 0.02724 0.02939 0.03942 0.04714 0.05429 Eigenvalues --- 0.05554 0.06403 0.06601 0.07139 0.07337 Eigenvalues --- 0.07947 0.08366 0.09128 0.11872 0.12708 Eigenvalues --- 0.14211 0.15807 0.15874 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16088 0.16100 Eigenvalues --- 0.16142 0.16755 0.20178 0.21434 0.22090 Eigenvalues --- 0.22718 0.23007 0.23188 0.23738 0.23820 Eigenvalues --- 0.24026 0.24405 0.24805 0.24925 0.25037 Eigenvalues --- 0.25198 0.25735 0.25882 0.26047 0.27130 Eigenvalues --- 0.28513 0.29916 0.33123 0.34247 0.34740 Eigenvalues --- 0.34949 0.35360 0.35519 0.35802 0.35870 Eigenvalues --- 0.35890 0.35945 0.35978 0.36117 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38003 0.40984 Eigenvalues --- 0.41088 0.41402 0.42071 0.42513 0.42970 Eigenvalues --- 0.44036 0.45215 0.45567 0.46211 0.46380 Eigenvalues --- 0.46630 0.47177 0.47473 0.47843 0.49763 Eigenvalues --- 0.50298 0.52064 0.52449 0.52609 0.53458 Eigenvalues --- 0.53974 0.54754 0.55068 0.57032 0.57649 Eigenvalues --- 0.60901 0.67184 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-9.00942086D-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: 0.48852 0.51148 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002172 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 3.33857 0.00000 -0.00000 0.00000 0.00000 3.33857 R2 3.16845 -0.00000 0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 0.00000 -0.00000 -0.00000 -0.00000 2.54961 R4 2.60348 0.00000 0.00000 0.00000 0.00000 2.60348 R5 1.82366 -0.00000 -0.00000 -0.00000 -0.00000 1.82366 R6 2.66043 0.00000 -0.00000 0.00000 0.00000 2.66043 R7 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R8 2.49036 0.00000 -0.00000 0.00000 -0.00000 2.49036 R9 2.55377 0.00000 -0.00000 0.00000 -0.00000 2.55377 R10 2.48893 -0.00000 -0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 0.00000 0.00000 -0.00000 0.00000 2.53972 R12 2.71945 0.00000 -0.00000 0.00000 0.00000 2.71945 R13 2.53348 -0.00000 -0.00000 -0.00000 -0.00000 2.53348 R14 2.51833 -0.00000 0.00000 0.00000 0.00000 2.51833 R15 2.19015 0.00000 0.00000 0.00000 0.00000 2.19015 R16 2.03587 -0.00000 -0.00000 0.00000 -0.00000 2.03587 R17 2.03322 -0.00000 -0.00000 0.00000 -0.00000 2.03322 R18 2.92227 0.00000 -0.00000 -0.00000 -0.00000 2.92227 R19 2.04700 -0.00000 -0.00000 0.00000 -0.00000 2.04700 R20 2.05588 -0.00000 -0.00000 -0.00000 -0.00000 2.05588 R21 2.93882 -0.00000 -0.00000 -0.00000 -0.00000 2.93882 R22 2.78266 0.00000 0.00000 0.00000 0.00000 2.78266 R23 2.63450 -0.00000 -0.00000 -0.00000 -0.00000 2.63450 R24 2.62786 0.00000 0.00000 0.00000 0.00000 2.62786 R25 2.61310 0.00000 -0.00000 0.00000 -0.00000 2.61310 R26 2.03952 0.00000 -0.00000 -0.00000 -0.00000 2.03952 R27 2.63003 0.00000 0.00000 -0.00000 0.00000 2.63003 R28 2.61775 0.00000 0.00000 0.00000 0.00000 2.61775 R29 2.05252 -0.00000 -0.00000 0.00000 -0.00000 2.05252 R30 2.58171 0.00000 0.00000 -0.00000 -0.00000 2.58171 R31 2.60113 -0.00000 0.00000 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1.78510 0.00000 0.00000 0.00000 0.00000 1.78510 A5 1.91589 -0.00000 -0.00000 -0.00000 -0.00000 1.91589 A6 2.10724 0.00000 -0.00000 -0.00000 -0.00000 2.10724 A7 2.25339 0.00000 0.00000 0.00000 0.00000 2.25339 A8 1.95723 0.00000 0.00000 0.00000 0.00000 1.95723 A9 2.01034 -0.00000 -0.00000 -0.00000 -0.00000 2.01034 A10 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 0.00000 -0.00000 0.00000 0.00000 2.12192 A12 1.92446 0.00000 0.00000 -0.00000 0.00000 1.92446 A13 2.21970 0.00000 -0.00000 0.00000 0.00000 2.21970 A14 2.13902 -0.00000 -0.00000 -0.00000 -0.00000 2.13902 A15 1.92989 0.00000 -0.00000 -0.00000 -0.00000 1.92989 A16 1.87877 -0.00000 0.00000 -0.00000 -0.00000 1.87877 A17 1.91740 0.00000 0.00000 0.00000 0.00000 1.91740 A18 1.92798 0.00000 0.00000 0.00000 0.00000 1.92798 A19 1.88826 -0.00000 -0.00000 0.00000 -0.00000 1.88826 A20 1.92181 -0.00000 0.00000 -0.00000 -0.00000 1.92181 A21 1.83126 0.00000 -0.00000 -0.00000 -0.00000 1.83125 A22 1.95281 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 0.07767 D59 3.13592 0.00000 0.00000 -0.00000 0.00000 3.13592 D60 -0.05089 0.00000 -0.00000 -0.00000 -0.00000 -0.05089 D61 0.05206 -0.00000 0.00000 -0.00000 -0.00000 0.05206 D62 -3.13475 -0.00000 0.00000 -0.00000 -0.00000 -3.13475 D63 -3.10158 -0.00000 -0.00000 0.00000 -0.00000 -3.10158 D64 0.08206 -0.00000 0.00000 0.00000 0.00000 0.08206 D65 0.08592 -0.00000 0.00000 0.00000 0.00000 0.08592 D66 -3.01363 0.00000 0.00000 -0.00000 0.00000 -3.01363 D67 -0.03782 -0.00000 -0.00000 -0.00000 -0.00000 -0.03782 D68 3.05958 -0.00000 -0.00000 0.00000 -0.00000 3.05958 D69 3.05048 -0.00000 -0.00000 0.00000 -0.00000 3.05048 D70 -0.04363 0.00000 0.00000 0.00000 0.00000 -0.04363 D71 0.08517 -0.00000 0.00000 -0.00000 0.00000 0.08518 D72 -3.11610 0.00000 0.00000 -0.00000 0.00000 -3.11610 D73 -3.06508 -0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01683 -0.00000 0.00000 -0.00000 0.00000 0.01683 D75 0.00174 -0.00000 -0.00000 -0.00000 -0.00000 0.00174 D76 3.13365 -0.00000 0.00000 -0.00000 0.00000 3.13365 D77 -3.13332 0.00000 -0.00000 0.00000 -0.00000 -3.13333 D78 -0.00141 -0.00000 -0.00000 0.00000 -0.00000 -0.00141 D79 -3.08870 -0.00000 -0.00004 -0.00000 -0.00004 -3.08873 D80 0.05395 -0.00000 -0.00003 -0.00000 -0.00003 0.05392 D81 0.06313 -0.00000 -0.00004 -0.00000 -0.00004 0.06310 D82 -3.07741 -0.00000 -0.00004 -0.00000 -0.00004 -3.07744 D83 -3.13849 0.00000 0.00000 -0.00000 0.00000 -3.13849 D84 0.00762 -0.00000 -0.00000 -0.00000 -0.00000 0.00762 D85 0.00205 0.00000 -0.00000 -0.00000 -0.00000 0.00205 D86 -3.13503 -0.00000 -0.00000 -0.00000 -0.00000 -3.13503 D87 3.13865 0.00000 -0.00000 0.00000 -0.00000 3.13865 D88 -0.00152 -0.00000 -0.00000 0.00000 -0.00000 -0.00152 D89 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D90 3.14110 -0.00000 0.00000 0.00000 0.00000 3.14110 D91 -0.00063 -0.00000 0.00000 -0.00000 0.00000 -0.00063 D92 -3.14097 -0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D93 3.13654 0.00000 0.00000 0.00000 0.00000 3.13655 D94 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00380 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14090 0.00000 -0.00000 0.00000 -0.00000 3.14090 D97 3.13939 0.00000 0.00000 0.00000 0.00000 3.13939 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00193 D99 0.00110 0.00000 0.00000 -0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 -0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 -0.00000 0.00000 -3.14077 D102 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00012 D103 0.00035 -0.00000 -0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 0.00000 -0.00000 0.00000 -0.00000 3.14051 D105 -3.14053 -0.00000 -0.00000 -0.00000 -0.00000 -3.14053 D106 -0.00037 0.00000 -0.00000 0.00000 -0.00000 -0.00037 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=-8.145660D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232988 5.345030 7.761932 2 9 0 -0.190507 7.364956 1.404118 3 9 0 2.984920 10.101591 4.850507 4 8 0 2.750453 5.900376 5.089308 5 1 0 1.807514 5.708604 5.015877 6 7 0 4.881589 6.221706 1.538581 7 7 0 4.823725 8.230828 2.567277 8 7 0 4.701906 7.230225 3.467404 9 7 0 1.897488 7.717778 8.766771 10 7 0 -0.126121 9.166919 15.928871 11 6 0 4.932427 7.573719 1.431011 12 6 0 4.726899 6.044479 2.835256 13 6 0 4.432866 7.515266 4.852069 14 6 0 2.936210 7.293472 5.171724 15 6 0 2.054724 8.057731 4.143423 16 6 0 1.276309 7.346433 3.231456 17 6 0 0.556280 8.057445 2.289046 18 6 0 0.540327 9.448887 2.264294 19 6 0 1.343760 10.158564 3.141664 20 6 0 2.091771 9.443500 4.033641 21 6 0 2.580966 7.822247 6.499323 22 6 0 2.227450 7.106036 7.620355 23 6 0 1.797230 5.503446 9.373219 24 6 0 1.660100 6.849269 9.749259 25 6 0 1.279789 7.324117 11.084756 26 6 0 1.086456 6.437881 12.147346 27 6 0 0.724786 6.907748 13.396091 28 6 0 0.552448 8.280026 13.595321 29 6 0 0.745418 9.175293 12.538751 30 6 0 1.106520 8.695444 11.294968 31 6 0 0.178046 8.769363 14.883568 32 1 0 5.059811 8.087032 0.492431 33 1 0 4.632987 5.108150 3.356888 34 1 0 1.257848 6.267788 3.199757 35 1 0 -0.142547 9.934025 1.572889 36 1 0 2.587619 8.896363 6.618275 37 1 0 1.651087 4.629205 9.985857 38 1 0 1.220069 5.374657 12.011963 39 1 0 0.576743 6.220012 14.215273 40 1 0 0.611342 10.235034 12.697893 41 1 0 1.257342 9.376959 10.471289 42 1 0 4.710497 8.546194 5.035052 43 1 0 5.017466 6.852208 5.486244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097551 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802505 4.447515 4.551040 0.965040 0.000000 6 N 6.820099 5.201082 5.442400 4.153633 4.669561 7 N 6.482607 5.219692 3.477657 4.011247 4.631931 8 N 5.300235 5.311403 3.620187 2.864829 3.618095 9 N 2.598499 7.661127 4.711920 4.189777 4.256064 10 N 9.320468 14.636245 11.544796 11.680800 11.610010 11 C 7.234264 5.127255 4.677165 4.576486 5.108326 12 C 5.566054 5.288922 4.853440 3.001309 3.659335 13 C 4.244608 5.769448 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407840 1.951935 15 C 4.525940 3.608988 2.354272 2.456200 2.518072 16 C 5.044409 2.343300 3.623751 2.777732 2.479681 17 C 6.334116 1.349196 4.078959 4.160386 3.810282 18 C 7.066171 2.369977 3.618088 5.045523 4.813179 19 C 6.731100 3.630053 2.369978 4.889199 4.850761 20 C 5.542342 4.055062 1.377704 3.755267 3.872343 21 C 2.802119 5.818187 2.842038 2.389656 2.695613 22 C 1.766696 6.674965 4.149599 2.851902 2.985376 23 C 1.676672 8.421573 6.558084 4.406595 4.362182 24 C 2.557422 8.563414 6.027479 4.878976 4.871114 25 C 3.983282 9.791741 7.034749 6.335241 6.302354 26 C 4.662694 10.858502 8.382767 7.271430 7.204833 27 C 6.038254 12.035540 9.398714 8.609341 8.534532 28 C 6.742911 12.248052 9.257796 9.101989 9.044018 29 C 6.300935 11.319600 8.061172 8.380897 8.351025 30 C 4.997655 10.063866 6.858331 7.001795 6.988533 31 C 8.164959 13.557425 10.503127 10.525013 10.459194 32 H 8.267717 5.377583 5.230339 5.589801 6.057716 33 H 5.022003 5.672087 5.466395 2.678215 3.331079 34 H 4.755609 2.554570 4.517278 2.435830 1.978158 35 H 8.062648 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103329 2.176103 3.367520 3.652130 37 H 2.407666 9.193588 7.622200 5.176936 5.088249 38 H 4.369171 10.884733 8.760425 7.109262 7.028644 39 H 6.719699 12.885079 10.419443 9.386714 9.295441 40 H 7.134815 11.680311 8.199582 9.014190 8.996264 41 H 4.954690 9.399895 5.924762 6.578885 6.597048 42 H 4.880714 6.212797 2.330436 3.293185 4.059507 43 H 3.899187 6.636991 3.885086 2.490561 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961773 6.874577 6.015460 0.000000 10 N 15.518759 14.279686 13.503658 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781472 14.308885 13 C 3.585227 2.425917 1.439071 4.668410 12.091645 14 C 4.258276 3.350297 2.454870 3.766078 11.340365 15 C 4.259972 3.190857 2.854705 4.638495 12.036742 16 C 4.138706 3.715838 3.435679 5.582425 12.903694 17 C 4.758302 4.280018 4.388512 6.623831 13.701876 18 C 5.457831 4.463515 4.867101 6.864462 13.683724 19 C 5.530367 4.019482 4.467484 6.156775 12.909553 20 C 4.938458 3.329320 3.468720 5.041665 12.103389 21 C 5.697680 4.545095 3.747187 2.370522 9.902163 22 C 6.694362 5.791321 4.835841 1.340661 8.877948 23 C 8.450487 7.932158 6.804232 2.298064 7.752218 24 C 8.842345 7.968569 6.989951 1.332645 6.837375 25 C 10.262443 9.269793 8.351273 2.430962 5.370098 26 C 11.269236 10.438370 9.436137 3.704618 4.818498 27 C 12.583728 11.653971 10.700481 4.843757 3.498982 28 C 12.974711 11.826410 10.995216 5.043823 2.586985 29 C 12.117563 10.814569 10.085952 4.204693 3.500366 30 C 10.749773 9.497688 8.737530 2.823693 4.818168 31 C 14.377155 13.174346 12.375907 6.440304 1.158976 32 H 2.146073 2.093179 3.116517 8.865740 16.320040 33 H 2.146638 3.226606 2.126069 6.599996 14.041989 34 H 3.986620 4.119349 3.586009 5.788200 13.128239 35 H 6.246954 5.343552 5.862461 7.799066 14.376471 36 H 6.182183 4.674793 4.144178 2.545855 9.701793 37 H 9.183065 8.835873 7.652649 3.329590 7.685618 38 H 11.127263 10.504578 9.411473 4.059604 5.615660 39 H 13.387690 12.560097 11.556565 5.802917 3.480617 40 H 12.604446 11.153044 10.533922 4.841949 3.481945 41 H 10.143179 8.746778 8.094930 2.463341 5.634118 42 H 4.202122 2.490420 2.046795 4.746052 11.935386 43 H 4.000006 3.233961 2.078026 4.609266 11.868565 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513405 0.000000 14 C 4.249276 3.197754 1.546399 0.000000 15 C 3.984046 3.592354 2.540080 1.555157 0.000000 16 C 4.081722 3.709263 3.552287 2.553961 1.394116 17 C 4.485629 4.663093 4.678778 3.815436 2.384124 18 C 4.847799 5.426175 5.058392 4.340417 2.785649 19 C 4.741970 5.335279 4.410792 3.855618 2.433616 20 C 4.282416 4.464681 3.141439 2.575060 1.390604 21 C 5.592756 4.603355 2.497442 1.472522 2.425417 22 C 6.770790 5.501938 3.562968 2.556026 3.608963 23 C 8.786020 7.184751 5.606675 4.706807 5.825928 24 C 8.968065 7.606338 5.666944 4.772798 5.748173 25 C 10.324672 9.031849 6.987476 6.140734 7.022878 26 C 11.442091 10.006129 8.098166 7.267251 8.223396 27 C 12.700822 11.326667 9.333769 8.525221 9.418230 28 C 12.948108 11.755965 9.596195 8.809801 9.573119 29 C 11.978228 10.945867 8.685508 7.912895 8.569991 30 C 10.639242 9.576090 7.346316 6.542737 7.242262 31 C 14.317995 13.163544 10.968466 10.203218 10.926072 32 H 1.077335 3.125969 4.441443 5.199538 4.728758 33 H 3.142880 1.075933 2.840743 3.308823 3.995761 34 H 4.282108 3.495289 3.790393 2.785244 2.174722 35 H 5.598798 6.358745 6.126812 5.422442 3.867315 36 H 5.844246 5.198172 2.903765 2.187073 2.666865 37 H 9.624071 7.911683 6.513327 5.650287 6.786144 38 H 11.426899 9.846750 8.134394 7.308616 8.355205 39 H 13.573571 12.114429 10.208671 9.407719 10.344264 40 H 12.357062 11.479119 9.141015 8.408390 8.944437 41 H 9.923938 9.025090 6.717552 5.936743 6.512915 42 H 3.739528 3.331358 1.083224 2.176254 2.843717 43 H 4.119797 2.786502 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550702 4.677724 4.974499 4.273515 2.991215 22 C 4.497210 5.667526 6.084631 5.491585 4.283301 23 C 6.433445 7.632062 8.226976 7.791536 6.642430 24 C 6.547993 7.637596 8.002287 7.396743 6.291634 25 C 7.853332 8.855831 9.102857 8.433913 7.407383 26 C 8.964073 10.004507 10.345972 9.747410 8.710719 27 C 10.189034 11.167660 11.419646 10.775166 9.795619 28 C 10.430976 11.308466 11.391161 10.650541 9.754430 29 C 9.500121 10.312216 10.280145 9.467316 8.615190 30 C 8.177339 9.045244 9.079720 8.286940 7.365947 31 C 11.789937 12.620296 12.642748 11.881123 11.038013 32 H 4.729232 4.848761 5.041814 5.011857 4.815541 33 H 4.036450 5.143750 6.065116 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948716 4.855135 4.842916 3.902199 2.688039 37 H 7.290111 8.496607 9.169823 8.804047 7.668150 38 H 8.999354 10.108070 10.586711 10.078853 8.998276 39 H 11.063564 12.066958 12.379534 11.778171 10.786650 40 H 9.919658 10.634332 10.463415 9.584560 8.825387 41 H 7.519214 8.317554 8.238571 7.371688 6.491842 42 H 4.060299 5.003693 5.087463 4.185639 2.943758 43 H 4.395974 5.619329 6.096596 5.470390 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792430 3.598290 2.551851 1.467538 0.000000 26 C 6.004181 4.716136 3.012332 2.499826 1.397100 27 C 7.200494 5.971301 4.393825 3.765318 2.413226 28 C 7.394432 6.315386 5.204327 4.250429 2.783114 29 C 6.455591 5.537947 4.960782 3.745437 2.413816 30 C 5.092610 4.157581 3.789334 2.470634 1.398124 31 C 8.773062 7.727935 6.606960 5.678414 4.211122 32 H 6.503656 7.732524 9.807536 9.938760 11.272442 33 H 4.631631 5.287278 6.662884 7.261677 8.710590 34 H 3.879964 4.602660 6.243940 6.587556 7.955471 35 H 6.012228 7.084226 9.178121 8.922907 9.965454 36 H 1.080704 2.083065 4.441432 3.854082 4.912416 37 H 4.818310 3.473108 1.077488 2.232654 2.933937 38 H 6.183198 4.826874 2.704195 2.736410 2.159553 39 H 8.131417 6.855859 5.044654 4.638417 3.393148 40 H 6.937091 6.179306 5.903195 4.610612 3.394477 41 H 4.466053 3.771741 4.062184 2.659465 2.142663 42 H 2.683857 3.863078 6.046911 5.865852 7.061313 43 H 2.811376 3.521796 5.224716 5.426344 6.748056 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423538 13.663367 13.857824 12.841812 11.519266 33 H 9.571740 10.922370 11.468962 10.768540 9.397753 34 H 8.950847 10.230294 10.611995 9.794538 8.452743 35 H 11.205026 12.235143 12.155558 11.027887 9.879933 36 H 6.234441 7.305034 7.293899 6.206734 4.909734 37 H 2.874395 4.204698 5.250117 5.291920 4.306347 38 H 1.080104 2.124024 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256111 9.406240 9.520421 8.510177 7.224782 43 H 7.745630 8.999770 9.366545 8.566503 7.241153 31 32 33 34 35 31 C 0.000000 32 H 15.211905 0.000000 33 H 12.888574 4.154640 0.000000 34 H 11.997304 5.009410 3.572256 0.000000 35 H 13.365380 5.625238 7.019790 4.248423 0.000000 36 H 8.610299 6.655277 5.400994 4.512645 5.829791 37 H 6.580147 10.663072 7.284528 6.992192 10.106249 38 H 4.566832 12.441874 9.307490 8.857431 11.472525 39 H 2.665477 14.556787 11.644478 11.036656 13.196255 40 H 2.667042 13.167235 11.389159 10.313660 11.154580 41 H 4.582822 10.756407 8.957255 7.908358 9.025050 42 H 10.843716 4.579111 3.826537 4.525509 6.120840 43 H 10.742680 5.144391 2.779158 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585171 2.201495 0.000000 39 H 8.301859 4.644657 2.446030 0.000000 40 H 6.531421 6.313598 4.946141 4.292323 0.000000 41 H 4.104428 4.788720 4.288762 4.944385 2.472119 42 H 2.671296 7.015216 8.421343 10.333222 8.852930 43 H 3.371087 6.043241 7.693399 9.814053 9.103039 41 42 43 41 H 0.000000 42 H 6.493622 0.000000 43 H 6.735249 1.779717 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): 0.3356620 0.0584122 0.0556087 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 2821.9891781433 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 = 2821.9539880200 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= 0.000033 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2687. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 1675 173. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1479. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2959 850. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.47D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001202 -0.000000256 -0.000000591 2 9 -0.000001741 0.000002891 0.000000627 3 9 0.000001011 -0.000000035 0.000000370 4 8 -0.000001621 0.000000071 -0.000000590 5 1 -0.000001763 0.000000703 -0.000000363 6 7 -0.000002439 -0.000000429 -0.000001127 7 7 -0.000000844 -0.000000639 -0.000000611 8 7 -0.000001227 -0.000000790 -0.000000824 9 7 0.000000627 -0.000000285 0.000000105 10 7 0.000003632 -0.000000757 0.000001065 11 6 -0.000001598 -0.000000426 -0.000000806 12 6 -0.000002183 -0.000000645 -0.000001125 13 6 -0.000000641 -0.000000957 -0.000000675 14 6 -0.000000692 -0.000000079 -0.000000294 15 6 -0.000000505 0.000000782 0.000000140 16 6 -0.000001230 0.000001486 0.000000190 17 6 -0.000001033 0.000002180 0.000000586 18 6 -0.000000139 0.000002212 0.000000935 19 6 0.000000582 0.000001435 0.000000891 20 6 0.000000377 0.000000788 0.000000490 21 6 0.000000032 -0.000000164 -0.000000060 22 6 -0.000000106 -0.000000217 -0.000000144 23 6 -0.000000640 -0.000000376 -0.000000403 24 6 0.000000343 -0.000000380 -0.000000032 25 6 0.000001040 -0.000000466 0.000000190 26 6 0.000000775 -0.000000604 0.000000037 27 6 0.000001441 -0.000000659 0.000000253 28 6 0.000002382 -0.000000612 0.000000645 29 6 0.000002649 -0.000000496 0.000000822 30 6 0.000001979 -0.000000398 0.000000590 31 6 0.000003086 -0.000000712 0.000000828 32 1 -0.000001537 -0.000000279 -0.000000716 33 1 -0.000002634 -0.000000713 -0.000001333 34 1 -0.000001929 0.000001506 -0.000000066 35 1 -0.000000033 0.000002819 0.000001247 36 1 0.000000761 -0.000000202 0.000000201 37 1 -0.000001024 -0.000000439 -0.000000583 38 1 0.000000051 -0.000000660 -0.000000278 39 1 0.000001237 -0.000000788 0.000000117 40 1 0.000003386 -0.000000439 0.000001103 41 1 0.000002185 -0.000000298 0.000000703 42 1 0.000000075 -0.000001181 -0.000000501 43 1 -0.000000891 -0.000001491 -0.000001011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003632 RMS 0.000001160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000035 RMS 0.000000007 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 24 123 DE= -1.82D-11 DEPred=-8.15D-12 R= 2.23D+00 Trust test= 2.23D+00 RLast= 7.30D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00089 0.00346 0.00512 0.00618 0.00961 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01973 0.02088 0.02119 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02326 0.02383 0.02478 0.02504 0.02517 Eigenvalues --- 0.02724 0.02939 0.03939 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07141 0.07338 Eigenvalues --- 0.07947 0.08365 0.09125 0.11870 0.12707 Eigenvalues --- 0.14211 0.15808 0.15870 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16099 Eigenvalues --- 0.16142 0.16756 0.20178 0.21427 0.22088 Eigenvalues --- 0.22718 0.23006 0.23188 0.23739 0.23818 Eigenvalues --- 0.24025 0.24399 0.24804 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33117 0.34248 0.34730 Eigenvalues --- 0.34949 0.35365 0.35519 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38014 0.40979 Eigenvalues --- 0.41089 0.41391 0.42084 0.42497 0.42970 Eigenvalues --- 0.44026 0.45216 0.45580 0.46210 0.46382 Eigenvalues --- 0.46631 0.47178 0.47474 0.47844 0.49753 Eigenvalues --- 0.50297 0.52079 0.52447 0.52611 0.53458 Eigenvalues --- 0.53977 0.54752 0.55082 0.57035 0.57640 Eigenvalues --- 0.60902 0.67164 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-9.65878150D-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= 8.93653451D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001568 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 3.33857 0.00000 0.00000 0.00000 0.00000 3.33857 R2 3.16845 0.00000 0.00000 0.00000 0.00000 3.16845 R3 2.54961 -0.00000 0.00000 0.00000 0.00000 2.54961 R4 2.60348 -0.00000 0.00000 -0.00000 -0.00000 2.60348 R5 1.82366 -0.00000 0.00000 0.00000 0.00000 1.82366 R6 2.66043 -0.00000 0.00000 -0.00000 -0.00000 2.66043 R7 2.56481 0.00000 0.00000 -0.00000 -0.00000 2.56481 R8 2.49036 -0.00000 0.00000 0.00000 0.00000 2.49036 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48893 0.00000 0.00000 0.00000 0.00000 2.48893 R11 2.53972 -0.00000 0.00000 -0.00000 -0.00000 2.53972 R12 2.71945 -0.00000 0.00000 0.00000 0.00000 2.71945 R13 2.53348 0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.51833 0.00000 0.00000 -0.00000 -0.00000 2.51833 R15 2.19015 0.00000 0.00000 0.00000 0.00000 2.19015 R16 2.03587 0.00000 0.00000 0.00000 0.00000 2.03587 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92227 -0.00000 0.00000 0.00000 0.00000 2.92227 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05588 -0.00000 0.00000 0.00000 0.00000 2.05588 R21 2.93882 0.00000 0.00000 0.00000 0.00000 2.93882 R22 2.78266 0.00000 0.00000 -0.00000 -0.00000 2.78266 R23 2.63450 0.00000 0.00000 -0.00000 -0.00000 2.63450 R24 2.62786 -0.00000 0.00000 -0.00000 -0.00000 2.62786 R25 2.61310 -0.00000 0.00000 0.00000 0.00000 2.61310 R26 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R27 2.63003 0.00000 0.00000 -0.00000 -0.00000 2.63003 R28 2.61775 -0.00000 0.00000 -0.00000 -0.00000 2.61775 R29 2.05252 0.00000 0.00000 0.00000 0.00000 2.05252 R30 2.58171 -0.00000 0.00000 -0.00000 -0.00000 2.58171 R31 2.60113 -0.00000 0.00000 -0.00000 -0.00000 2.60113 R32 2.04223 -0.00000 0.00000 -0.00000 -0.00000 2.04223 R33 2.65333 0.00000 0.00000 -0.00000 -0.00000 2.65333 R34 2.03616 0.00000 0.00000 0.00000 0.00000 2.03616 R35 2.77325 0.00000 0.00000 -0.00000 -0.00000 2.77325 R36 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R37 2.64207 0.00000 0.00000 -0.00000 -0.00000 2.64207 R38 2.61230 -0.00000 0.00000 0.00000 0.00000 2.61230 R39 2.04110 0.00000 0.00000 0.00000 0.00000 2.04110 R40 2.64058 -0.00000 0.00000 -0.00000 -0.00000 2.64058 R41 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R42 2.64229 -0.00000 0.00000 -0.00000 -0.00000 2.64229 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R45 2.04086 -0.00000 0.00000 -0.00000 -0.00000 2.04086 R46 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 A1 1.55281 0.00000 0.00000 -0.00000 -0.00000 1.55281 A2 1.90712 -0.00000 0.00000 -0.00000 -0.00000 1.90712 A3 1.78887 -0.00000 0.00000 0.00000 0.00000 1.78887 A4 1.78510 -0.00000 0.00000 -0.00000 -0.00000 1.78510 A5 1.91589 0.00000 0.00000 0.00000 0.00000 1.91589 A6 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A7 2.25339 -0.00000 0.00000 -0.00000 -0.00000 2.25339 A8 1.95723 0.00000 0.00000 -0.00000 -0.00000 1.95723 A9 2.01034 -0.00000 0.00000 0.00000 0.00000 2.01034 A10 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A11 2.12192 0.00000 0.00000 0.00000 0.00000 2.12192 A12 1.92446 0.00000 0.00000 -0.00000 -0.00000 1.92446 A13 2.21970 -0.00000 0.00000 0.00000 0.00000 2.21970 A14 2.13902 -0.00000 0.00000 -0.00000 -0.00000 2.13902 A15 1.92989 -0.00000 0.00000 0.00000 0.00000 1.92989 A16 1.87877 0.00000 0.00000 -0.00000 -0.00000 1.87877 A17 1.91740 0.00000 0.00000 0.00000 0.00000 1.91740 A18 1.92798 0.00000 0.00000 -0.00000 -0.00000 1.92798 A19 1.88826 -0.00000 0.00000 0.00000 0.00000 1.88826 A20 1.92181 0.00000 0.00000 0.00000 0.00000 1.92181 A21 1.83125 -0.00000 0.00000 0.00000 0.00000 1.83125 A22 1.95281 0.00000 0.00000 0.00000 0.00000 1.95281 A23 1.95658 -0.00000 0.00000 -0.00000 -0.00000 1.95658 A24 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A25 1.94803 0.00000 0.00000 -0.00000 -0.00000 1.94803 A26 1.85764 -0.00000 0.00000 0.00000 0.00000 1.85764 A27 2.09242 0.00000 0.00000 -0.00000 -0.00000 2.09242 A28 2.12566 -0.00000 0.00000 -0.00000 -0.00000 2.12566 A29 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 A30 2.06487 -0.00000 0.00000 0.00000 0.00000 2.06487 A31 2.13967 0.00000 0.00000 -0.00000 -0.00000 2.13967 A32 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A33 2.06157 0.00000 0.00000 0.00000 0.00000 2.06157 A34 2.08879 -0.00000 0.00000 -0.00000 -0.00000 2.08879 A35 2.13195 -0.00000 0.00000 0.00000 0.00000 2.13195 A36 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A37 2.05453 0.00000 0.00000 0.00000 0.00000 2.05453 A38 2.14004 0.00000 0.00000 0.00000 0.00000 2.14004 A39 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 A40 2.03362 -0.00000 0.00000 0.00000 0.00000 2.03362 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.16342 -0.00000 0.00000 -0.00000 -0.00000 2.16342 A43 2.22609 -0.00000 0.00000 -0.00000 -0.00000 2.22609 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01429 0.00000 0.00000 -0.00000 -0.00000 2.01429 A46 1.96825 -0.00000 0.00000 0.00000 0.00000 1.96825 A47 2.19335 -0.00000 0.00000 -0.00000 -0.00000 2.19335 A48 2.12024 0.00000 0.00000 -0.00000 -0.00000 2.12024 A49 1.95338 -0.00000 0.00000 -0.00000 -0.00000 1.95338 A50 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A51 2.22961 0.00000 0.00000 -0.00000 -0.00000 2.22961 A52 1.99306 -0.00000 0.00000 0.00000 0.00000 1.99306 A53 2.10157 0.00000 0.00000 0.00000 0.00000 2.10157 A54 2.18851 -0.00000 0.00000 -0.00000 -0.00000 2.18851 A55 2.12087 0.00000 0.00000 -0.00000 -0.00000 2.12087 A56 2.07865 0.00000 0.00000 0.00000 0.00000 2.07865 A57 2.08366 -0.00000 0.00000 0.00000 0.00000 2.08366 A58 2.10324 -0.00000 0.00000 -0.00000 -0.00000 2.10324 A59 2.10828 0.00000 0.00000 -0.00000 -0.00000 2.10828 A60 2.07165 0.00000 0.00000 0.00000 0.00000 2.07166 A61 2.08848 0.00000 0.00000 -0.00000 -0.00000 2.08848 A62 2.09983 -0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09488 0.00000 0.00000 0.00000 0.00000 2.09488 A64 2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A65 2.09150 -0.00000 0.00000 -0.00000 -0.00000 2.09150 A66 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A67 2.08761 0.00000 0.00000 -0.00000 -0.00000 2.08761 A68 2.09416 0.00000 0.00000 0.00000 0.00000 2.09416 A69 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A70 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A71 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A73 3.14200 -0.00000 0.00000 0.00000 0.00000 3.14200 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00594 -0.00000 0.00000 -0.00000 -0.00000 -0.00594 D2 3.08046 -0.00000 0.00000 -0.00000 -0.00000 3.08046 D3 0.00231 0.00000 0.00000 -0.00000 -0.00000 0.00231 D4 3.13792 0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.84931 0.00000 0.00000 0.00000 0.00000 -2.84931 D6 -0.76889 -0.00000 0.00000 -0.00000 -0.00000 -0.76889 D7 1.31659 -0.00000 0.00000 0.00000 0.00000 1.31659 D8 0.00314 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0.00000 0.00804 D27 -3.08098 0.00000 0.00000 0.00000 0.00000 -3.08098 D28 -0.00635 -0.00000 0.00000 -0.00000 -0.00000 -0.00635 D29 -3.13879 -0.00000 0.00000 0.00000 0.00000 -3.13879 D30 1.21141 0.00000 0.00000 -0.00000 -0.00000 1.21141 D31 -0.89141 -0.00000 0.00000 -0.00000 -0.00000 -0.89141 D32 -2.94889 -0.00000 0.00000 -0.00000 -0.00000 -2.94889 D33 -2.99383 0.00000 0.00000 -0.00000 -0.00000 -2.99383 D34 1.18653 -0.00000 0.00000 -0.00000 -0.00000 1.18653 D35 -0.87095 0.00000 0.00000 -0.00000 -0.00000 -0.87095 D36 -0.88908 0.00000 0.00000 -0.00000 -0.00000 -0.88908 D37 -2.99190 -0.00000 0.00000 -0.00000 -0.00000 -2.99190 D38 1.23380 0.00000 0.00000 -0.00000 -0.00000 1.23380 D39 -0.06905 0.00000 0.00000 -0.00000 -0.00000 -0.06905 D40 -3.12420 0.00000 0.00000 -0.00000 -0.00000 -3.12420 D41 1.95869 -0.00000 0.00000 -0.00000 -0.00000 1.95869 D42 -1.09646 0.00000 0.00000 -0.00000 -0.00000 -1.09646 D43 -2.21183 0.00000 0.00000 -0.00000 -0.00000 -2.21183 D44 1.01621 0.00000 0.00000 -0.00000 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-3.10158 -0.00000 0.00000 -0.00000 -0.00000 -3.10158 D64 0.08206 -0.00000 0.00000 -0.00000 -0.00000 0.08206 D65 0.08592 -0.00000 0.00000 -0.00000 -0.00000 0.08592 D66 -3.01363 -0.00000 0.00000 -0.00000 -0.00000 -3.01363 D67 -0.03782 0.00000 0.00000 0.00000 0.00000 -0.03782 D68 3.05958 0.00000 0.00000 0.00000 0.00000 3.05958 D69 3.05048 -0.00000 0.00000 0.00000 0.00000 3.05048 D70 -0.04363 0.00000 0.00000 0.00000 0.00000 -0.04363 D71 0.08518 0.00000 0.00000 -0.00000 -0.00000 0.08518 D72 -3.11610 0.00000 0.00000 -0.00000 -0.00000 -3.11610 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01683 0.00000 0.00000 -0.00000 -0.00000 0.01683 D75 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00174 D76 3.13365 -0.00000 0.00000 -0.00000 -0.00000 3.13365 D77 -3.13333 -0.00000 0.00000 0.00000 0.00000 -3.13332 D78 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D79 -3.08873 0.00000 0.00000 0.00003 0.00003 -3.08871 D80 0.05392 0.00000 0.00000 0.00002 0.00002 0.05394 D81 0.06310 0.00000 0.00000 0.00003 0.00003 0.06312 D82 -3.07744 0.00000 0.00000 0.00003 0.00003 -3.07742 D83 -3.13849 -0.00000 0.00000 -0.00000 -0.00000 -3.13849 D84 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D85 0.00205 -0.00000 0.00000 0.00000 0.00000 0.00205 D86 -3.13503 0.00000 0.00000 0.00000 0.00000 -3.13503 D87 3.13865 -0.00000 0.00000 0.00000 0.00000 3.13865 D88 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D89 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D90 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D91 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D94 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D97 3.13939 -0.00000 0.00000 -0.00000 -0.00000 3.13939 D98 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D106 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.282173D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232979 5.345029 7.761930 2 9 0 -0.190503 7.364968 1.404112 3 9 0 2.984926 10.101590 4.850509 4 8 0 2.750445 5.900376 5.089307 5 1 0 1.807506 5.708607 5.015874 6 7 0 4.881588 6.221701 1.538583 7 7 0 4.823729 8.230822 2.567279 8 7 0 4.701905 7.230220 3.467406 9 7 0 1.897486 7.717778 8.766771 10 7 0 -0.126115 9.166918 15.928873 11 6 0 4.932431 7.573713 1.431014 12 6 0 4.726895 6.044474 2.835257 13 6 0 4.432864 7.515260 4.852070 14 6 0 2.936207 7.293471 5.171724 15 6 0 2.054725 8.057734 4.143422 16 6 0 1.276309 7.346439 3.231453 17 6 0 0.556284 8.057454 2.289042 18 6 0 0.540335 9.448896 2.264291 19 6 0 1.343770 10.158569 3.141663 20 6 0 2.091776 9.443503 4.033641 21 6 0 2.580964 7.822246 6.499323 22 6 0 2.227445 7.106035 7.620355 23 6 0 1.797222 5.503446 9.373218 24 6 0 1.660096 6.849270 9.749258 25 6 0 1.279788 7.324117 11.084756 26 6 0 1.086483 6.437882 12.147353 27 6 0 0.724815 6.907750 13.396098 28 6 0 0.552451 8.280025 13.595322 29 6 0 0.745392 9.175290 12.538746 30 6 0 1.106493 8.695442 11.294962 31 6 0 0.178050 8.769361 14.883571 32 1 0 5.059818 8.087026 0.492434 33 1 0 4.632978 5.108144 3.356889 34 1 0 1.257844 6.267794 3.199753 35 1 0 -0.142536 9.934037 1.572885 36 1 0 2.587619 8.896363 6.618275 37 1 0 1.651075 4.629206 9.985856 38 1 0 1.220118 5.374661 12.011975 39 1 0 0.576794 6.220015 14.215286 40 1 0 0.611295 10.235029 12.697883 41 1 0 1.257293 9.376955 10.471278 42 1 0 4.710498 8.546187 5.035055 43 1 0 5.017462 6.852200 5.486247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097553 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802506 4.447516 4.551040 0.965040 0.000000 6 N 6.820098 5.201082 5.442401 4.153633 4.669561 7 N 6.482606 5.219692 3.477659 4.011248 4.631931 8 N 5.300234 5.311403 3.620188 2.864829 3.618094 9 N 2.598499 7.661130 4.711920 4.189777 4.256066 10 N 9.320468 14.636251 11.544797 11.680800 11.610011 11 C 7.234263 5.127255 4.677166 4.576486 5.108326 12 C 5.566053 5.288921 4.853441 3.001309 3.659334 13 C 4.244606 5.769448 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407840 1.951935 15 C 4.525941 3.608988 2.354272 2.456200 2.518072 16 C 5.044410 2.343300 3.623751 2.777732 2.479682 17 C 6.334118 1.349196 4.078959 4.160386 3.810282 18 C 7.066173 2.369977 3.618088 5.045523 4.813179 19 C 6.731101 3.630053 2.369978 4.889199 4.850761 20 C 5.542343 4.055062 1.377704 3.755267 3.872343 21 C 2.802119 5.818187 2.842038 2.389656 2.695613 22 C 1.766696 6.674967 4.149598 2.851902 2.985377 23 C 1.676672 8.421577 6.558084 4.406595 4.362183 24 C 2.557422 8.563418 6.027479 4.878976 4.871115 25 C 3.983282 9.791746 7.034749 6.335241 6.302356 26 C 4.662694 10.858517 8.382766 7.271430 7.204839 27 C 6.038253 12.035555 9.398713 8.609342 8.534537 28 C 6.742910 12.248057 9.257796 9.101989 9.044019 29 C 6.300935 11.319595 8.061174 8.380897 8.351022 30 C 4.997654 10.063860 6.858333 7.001795 6.988530 31 C 8.164958 13.557431 10.503128 10.525013 10.459196 32 H 8.267717 5.377583 5.230341 5.589802 6.057716 33 H 5.022001 5.672086 5.466395 2.678214 3.331078 34 H 4.755611 2.554570 4.517278 2.435830 1.978159 35 H 8.062650 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103329 2.176102 3.367520 3.652130 37 H 2.407667 9.193592 7.622200 5.176937 5.088251 38 H 4.369170 10.884757 8.760422 7.109262 7.028654 39 H 6.719698 12.885101 10.419442 9.386715 9.295449 40 H 7.134815 11.680299 8.199585 9.014189 8.996259 41 H 4.954690 9.399878 5.924766 6.578884 6.597041 42 H 4.880713 6.212796 2.330436 3.293185 4.059507 43 H 3.899185 6.636991 3.885086 2.490561 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961773 6.874577 6.015459 0.000000 10 N 15.518759 14.279686 13.503657 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781471 14.308883 13 C 3.585227 2.425917 1.439071 4.668408 12.091643 14 C 4.258276 3.350298 2.454870 3.766078 11.340366 15 C 4.259972 3.190858 2.854705 4.638496 12.036744 16 C 4.138706 3.715838 3.435679 5.582427 12.903697 17 C 4.758302 4.280019 4.388511 6.623833 13.701882 18 C 5.457831 4.463516 4.867101 6.864464 13.683730 19 C 5.530367 4.019483 4.467484 6.156777 12.909558 20 C 4.938459 3.329321 3.468720 5.041666 12.103392 21 C 5.697680 4.545096 3.747187 2.370522 9.902163 22 C 6.694361 5.791321 4.835841 1.340661 8.877948 23 C 8.450486 7.932158 6.804230 2.298064 7.752217 24 C 8.842344 7.968568 6.989949 1.332645 6.837374 25 C 10.262442 9.269792 8.351271 2.430962 5.370098 26 C 11.269231 10.438364 9.436130 3.704618 4.818498 27 C 12.583724 11.653967 10.700475 4.843756 3.498982 28 C 12.974710 11.826410 10.995215 5.043823 2.586985 29 C 12.117566 10.814573 10.085956 4.204694 3.500366 30 C 10.749776 9.497693 8.737534 2.823694 4.818168 31 C 14.377154 13.174346 12.375906 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865740 16.320041 33 H 2.146638 3.226606 2.126069 6.599994 14.041987 34 H 3.986619 4.119349 3.586008 5.788202 13.128243 35 H 6.246954 5.343552 5.862460 7.799069 14.376479 36 H 6.182183 4.674794 4.144178 2.545855 9.701793 37 H 9.183065 8.835873 7.652648 3.329589 7.685616 38 H 11.127254 10.504568 9.411461 4.059603 5.615660 39 H 13.387683 12.560090 11.556556 5.802916 3.480617 40 H 12.604451 11.153052 10.533930 4.841950 3.481944 41 H 10.143185 8.746787 8.094940 2.463343 5.634117 42 H 4.202122 2.490420 2.046795 4.746051 11.935385 43 H 4.000006 3.233960 2.078026 4.609264 11.868561 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249276 3.197754 1.546399 0.000000 15 C 3.984046 3.592354 2.540080 1.555157 0.000000 16 C 4.081723 3.709262 3.552287 2.553961 1.394116 17 C 4.485630 4.663093 4.678778 3.815436 2.384124 18 C 4.847800 5.426175 5.058392 4.340417 2.785649 19 C 4.741971 5.335279 4.410791 3.855618 2.433616 20 C 4.282417 4.464681 3.141439 2.575060 1.390604 21 C 5.592756 4.603354 2.497442 1.472522 2.425417 22 C 6.770790 5.501938 3.562967 2.556026 3.608964 23 C 8.786020 7.184749 5.606673 4.706807 5.825930 24 C 8.968064 7.606337 5.666942 4.772798 5.748175 25 C 10.324671 9.031847 6.987475 6.140734 7.022880 26 C 11.442086 10.006123 8.098158 7.267250 8.223401 27 C 12.700818 11.326661 9.333762 8.525220 9.418234 28 C 12.948108 11.755963 9.596193 8.809801 9.573121 29 C 11.978232 10.945869 8.685512 7.912896 8.569991 30 C 10.639246 9.576093 7.346321 6.542739 7.242261 31 C 14.317995 13.163542 10.968464 10.203218 10.926075 32 H 1.077335 3.125969 4.441443 5.199539 4.728759 33 H 3.142880 1.075933 2.840743 3.308823 3.995760 34 H 4.282108 3.495288 3.790393 2.785244 2.174722 35 H 5.598798 6.358745 6.126812 5.422442 3.867315 36 H 5.844247 5.198172 2.903765 2.187073 2.666865 37 H 9.624070 7.911681 6.513326 5.650287 6.786145 38 H 11.426891 9.846739 8.134380 7.308614 8.355212 39 H 13.573565 12.114421 10.208660 9.407718 10.344270 40 H 12.357069 11.479124 9.141023 8.408392 8.944434 41 H 9.923945 9.025097 6.717563 5.936745 6.512910 42 H 3.739528 3.331359 1.083224 2.176254 2.843717 43 H 4.119796 2.786503 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550702 4.677725 4.974500 4.273515 2.991215 22 C 4.497211 5.667527 6.084632 5.491587 4.283302 23 C 6.433447 7.632066 8.226979 7.791538 6.642431 24 C 6.547996 7.637600 8.002290 7.396745 6.291635 25 C 7.853335 8.855835 9.102861 8.433916 7.407385 26 C 8.964082 10.004519 10.345984 9.747418 8.710723 27 C 10.189043 11.167673 11.419658 10.775174 9.795623 28 C 10.430979 11.308471 11.391166 10.650545 9.754433 29 C 9.500119 10.312213 10.280142 9.467315 8.615190 30 C 8.177336 9.045239 9.079716 8.286937 7.365946 31 C 11.789941 12.620302 12.642754 11.881128 11.038016 32 H 4.729232 4.848762 5.041815 5.011858 4.815543 33 H 4.036449 5.143749 6.065115 6.030920 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948716 4.855136 4.842916 3.902199 2.688039 37 H 7.290113 8.496610 9.169826 8.804048 7.668151 38 H 8.999368 10.108089 10.586729 10.078864 8.998282 39 H 11.063577 12.066975 12.379551 11.778183 10.786656 40 H 9.919651 10.634323 10.463406 9.584555 8.825385 41 H 7.519203 8.317540 8.238558 7.371679 6.491838 42 H 4.060299 5.003692 5.087462 4.185638 2.943757 43 H 4.395974 5.619329 6.096596 5.470389 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792431 3.598290 2.551851 1.467538 0.000000 26 C 6.004180 4.716136 3.012332 2.499826 1.397100 27 C 7.200493 5.971301 4.393824 3.765317 2.413226 28 C 7.394433 6.315386 5.204326 4.250429 2.783114 29 C 6.455593 5.537948 4.960781 3.745437 2.413816 30 C 5.092612 4.157582 3.789333 2.470633 1.398124 31 C 8.773063 7.727935 6.606959 5.678413 4.211122 32 H 6.503656 7.732524 9.807535 9.938760 11.272442 33 H 4.631630 5.287277 6.662881 7.261675 8.710588 34 H 3.879965 4.602661 6.243943 6.587559 7.955474 35 H 6.012229 7.084228 9.178125 8.922911 9.965459 36 H 1.080704 2.083065 4.441432 3.854081 4.912416 37 H 4.818310 3.473108 1.077488 2.232654 2.933936 38 H 6.183196 4.826872 2.704196 2.736410 2.159553 39 H 8.131416 6.855859 5.044654 4.638417 3.393148 40 H 6.937093 6.179307 5.903194 4.610611 3.394477 41 H 4.466056 3.771742 4.062183 2.659465 2.142663 42 H 2.683857 3.863077 6.046909 5.865850 7.061311 43 H 2.811376 3.521795 5.224713 5.426341 6.748053 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423534 13.663364 13.857824 12.841815 11.519270 33 H 9.571733 10.922364 11.468960 10.768541 9.397755 34 H 8.950857 10.230304 10.611998 9.794535 8.452738 35 H 11.205041 12.235157 12.155564 11.027883 9.879927 36 H 6.234440 7.305033 7.293900 6.206736 4.909736 37 H 2.874395 4.204697 5.250115 5.291917 4.306345 38 H 1.080104 2.124025 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256102 9.406232 9.520419 8.510183 7.224789 43 H 7.745617 8.999758 9.366542 8.566508 7.241160 31 32 33 34 35 31 C 0.000000 32 H 15.211905 0.000000 33 H 12.888572 4.154640 0.000000 34 H 11.997307 5.009410 3.572255 0.000000 35 H 13.365387 5.625239 7.019789 4.248423 0.000000 36 H 8.610300 6.655278 5.400993 4.512645 5.829791 37 H 6.580145 10.663072 7.284526 6.992195 10.106252 38 H 4.566832 12.441867 9.307479 8.857447 11.472546 39 H 2.665477 14.556782 11.644469 11.036669 13.196275 40 H 2.667042 13.167242 11.389163 10.313653 11.154570 41 H 4.582822 10.756414 8.957261 7.908347 9.025035 42 H 10.843715 4.579111 3.826537 4.525508 6.120840 43 H 10.742677 5.144391 2.779159 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585168 2.201497 0.000000 39 H 8.301857 4.644656 2.446031 0.000000 40 H 6.531425 6.313595 4.946141 4.292323 0.000000 41 H 4.104433 4.788718 4.288762 4.944385 2.472119 42 H 2.671296 7.015215 8.421327 10.333210 8.852942 43 H 3.371086 6.043239 7.693378 9.814036 9.103050 41 42 43 41 H 0.000000 42 H 6.493637 0.000000 43 H 6.735265 1.779717 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): 0.3356622 0.0584122 0.0556087 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 2821.9891111507 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 = 2821.9539210281 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= -0.000024 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 610. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2001 738. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1528. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2001 738. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.28D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001214 -0.000000259 -0.000000566 2 9 -0.000001742 0.000002887 0.000000626 3 9 0.000001050 -0.000000001 0.000000406 4 8 -0.000001625 0.000000076 -0.000000590 5 1 -0.000001763 0.000000695 -0.000000360 6 7 -0.000002456 -0.000000421 -0.000001130 7 7 -0.000000856 -0.000000648 -0.000000614 8 7 -0.000001225 -0.000000776 -0.000000818 9 7 0.000000614 -0.000000292 0.000000108 10 7 0.000003634 -0.000000761 0.000001053 11 6 -0.000001582 -0.000000432 -0.000000804 12 6 -0.000002173 -0.000000644 -0.000001134 13 6 -0.000000646 -0.000000959 -0.000000684 14 6 -0.000000697 -0.000000043 -0.000000317 15 6 -0.000000490 0.000000719 0.000000161 16 6 -0.000001208 0.000001492 0.000000212 17 6 -0.000001039 0.000002196 0.000000577 18 6 -0.000000148 0.000002197 0.000000931 19 6 0.000000554 0.000001510 0.000000854 20 6 0.000000347 0.000000722 0.000000475 21 6 0.000000030 -0.000000162 -0.000000054 22 6 -0.000000107 -0.000000225 -0.000000126 23 6 -0.000000618 -0.000000374 -0.000000425 24 6 0.000000350 -0.000000378 -0.000000047 25 6 0.000001034 -0.000000467 0.000000188 26 6 0.000000773 -0.000000608 0.000000020 27 6 0.000001431 -0.000000690 0.000000248 28 6 0.000002382 -0.000000618 0.000000651 29 6 0.000002668 -0.000000474 0.000000800 30 6 0.000001993 -0.000000404 0.000000574 31 6 0.000003075 -0.000000695 0.000000877 32 1 -0.000001539 -0.000000279 -0.000000714 33 1 -0.000002631 -0.000000714 -0.000001331 34 1 -0.000001929 0.000001509 -0.000000064 35 1 -0.000000026 0.000002813 0.000001256 36 1 0.000000757 -0.000000205 0.000000202 37 1 -0.000001019 -0.000000431 -0.000000593 38 1 0.000000038 -0.000000655 -0.000000274 39 1 0.000001228 -0.000000790 0.000000118 40 1 0.000003393 -0.000000431 0.000001108 41 1 0.000002194 -0.000000300 0.000000711 42 1 0.000000078 -0.000001184 -0.000000500 43 1 -0.000000888 -0.000001493 -0.000001008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003634 RMS 0.000001160 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 0.000000009 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= 7.28D-12 DEPred=-1.28D-12 R=-5.67D+00 Trust test=-5.67D+00 RLast= 5.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 Eigenvalues --- 0.00089 0.00346 0.00512 0.00618 0.00961 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01973 0.02088 0.02119 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02326 0.02383 0.02478 0.02504 0.02517 Eigenvalues --- 0.02724 0.02939 0.03939 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07141 0.07338 Eigenvalues --- 0.07947 0.08365 0.09125 0.11870 0.12707 Eigenvalues --- 0.14211 0.15808 0.15870 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16099 Eigenvalues --- 0.16142 0.16756 0.20178 0.21427 0.22088 Eigenvalues --- 0.22718 0.23006 0.23188 0.23739 0.23818 Eigenvalues --- 0.24025 0.24399 0.24804 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33117 0.34248 0.34730 Eigenvalues --- 0.34949 0.35365 0.35519 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38014 0.40979 Eigenvalues --- 0.41089 0.41391 0.42084 0.42497 0.42970 Eigenvalues --- 0.44026 0.45216 0.45580 0.46210 0.46382 Eigenvalues --- 0.46631 0.47178 0.47474 0.47844 0.49753 Eigenvalues --- 0.50297 0.52079 0.52447 0.52611 0.53458 Eigenvalues --- 0.53977 0.54752 0.55082 0.57035 0.57640 Eigenvalues --- 0.60902 0.67164 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-2.16468173D-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= 8.93653451D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002450 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 3.33857 -0.00000 0.00000 -0.00000 -0.00000 3.33857 R2 3.16845 -0.00000 0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 0.00000 0.00000 -0.00000 -0.00000 2.54961 R4 2.60348 0.00000 0.00000 0.00000 0.00000 2.60348 R5 1.82366 -0.00000 0.00000 -0.00000 -0.00000 1.82366 R6 2.66043 0.00000 0.00000 -0.00000 -0.00000 2.66043 R7 2.56481 -0.00000 0.00000 0.00000 0.00000 2.56481 R8 2.49036 -0.00000 0.00000 -0.00000 -0.00000 2.49036 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48893 -0.00000 0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 0.00000 0.00000 0.00000 0.00000 2.53972 R12 2.71945 0.00000 0.00000 -0.00000 -0.00000 2.71945 R13 2.53348 -0.00000 0.00000 -0.00000 -0.00000 2.53348 R14 2.51833 -0.00000 0.00000 0.00000 0.00000 2.51833 R15 2.19015 -0.00000 0.00000 0.00000 0.00000 2.19015 R16 2.03587 -0.00000 0.00000 -0.00000 -0.00000 2.03587 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92227 0.00000 0.00000 -0.00000 -0.00000 2.92227 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05588 0.00000 0.00000 -0.00000 -0.00000 2.05588 R21 2.93882 -0.00000 0.00000 -0.00000 -0.00000 2.93882 R22 2.78266 0.00000 0.00000 0.00000 0.00000 2.78266 R23 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R24 2.62786 0.00000 0.00000 0.00000 0.00000 2.62786 R25 2.61310 0.00000 0.00000 -0.00000 -0.00000 2.61310 R26 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R27 2.63003 -0.00000 0.00000 0.00000 0.00000 2.63003 R28 2.61775 0.00000 0.00000 -0.00000 -0.00000 2.61775 R29 2.05252 -0.00000 0.00000 -0.00000 -0.00000 2.05252 R30 2.58171 0.00000 0.00000 0.00000 0.00000 2.58171 R31 2.60113 -0.00000 0.00000 0.00000 0.00000 2.60113 R32 2.04223 -0.00000 0.00000 0.00000 0.00000 2.04223 R33 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R34 2.03616 -0.00000 0.00000 -0.00000 -0.00000 2.03616 R35 2.77325 0.00000 0.00000 0.00000 0.00000 2.77325 R36 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R37 2.64207 0.00000 0.00000 0.00000 0.00000 2.64207 R38 2.61230 0.00000 0.00000 -0.00000 -0.00000 2.61230 R39 2.04110 -0.00000 0.00000 -0.00000 -0.00000 2.04110 R40 2.64058 0.00000 0.00000 -0.00000 -0.00000 2.64058 R41 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R42 2.64229 0.00000 0.00000 0.00000 0.00000 2.64229 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61004 0.00000 0.00000 -0.00000 -0.00000 2.61004 R45 2.04086 0.00000 0.00000 -0.00000 -0.00000 2.04086 R46 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 A1 1.55281 -0.00000 0.00000 0.00000 0.00000 1.55281 A2 1.90712 0.00000 0.00000 0.00000 0.00000 1.90712 A3 1.78887 -0.00000 0.00000 -0.00000 -0.00000 1.78887 A4 1.78510 0.00000 0.00000 0.00000 0.00000 1.78510 A5 1.91589 -0.00000 0.00000 -0.00000 -0.00000 1.91589 A6 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A7 2.25339 0.00000 0.00000 0.00000 0.00000 2.25339 A8 1.95723 -0.00000 0.00000 0.00000 0.00000 1.95723 A9 2.01034 0.00000 0.00000 -0.00000 -0.00000 2.01034 A10 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 -0.00000 0.00000 -0.00000 -0.00000 2.12192 A12 1.92446 0.00000 0.00000 0.00000 0.00000 1.92446 A13 2.21970 -0.00000 0.00000 -0.00000 -0.00000 2.21970 A14 2.13902 -0.00000 0.00000 0.00000 0.00000 2.13902 A15 1.92989 0.00000 0.00000 -0.00000 -0.00000 1.92989 A16 1.87877 -0.00000 0.00000 0.00000 0.00000 1.87877 A17 1.91740 0.00000 0.00000 -0.00000 -0.00000 1.91740 A18 1.92798 -0.00000 0.00000 0.00000 0.00000 1.92798 A19 1.88826 0.00000 0.00000 -0.00000 -0.00000 1.88826 A20 1.92181 -0.00000 0.00000 -0.00000 -0.00000 1.92181 A21 1.83125 0.00000 0.00000 -0.00000 -0.00000 1.83125 A22 1.95281 -0.00000 0.00000 -0.00000 -0.00000 1.95281 A23 1.95658 -0.00000 0.00000 0.00000 0.00000 1.95658 A24 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A25 1.94803 0.00000 0.00000 0.00000 0.00000 1.94803 A26 1.85764 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0.00000 0.00000 0.00000 2.09488 A64 2.09907 -0.00000 0.00000 -0.00000 -0.00000 2.09907 A65 2.09150 0.00000 0.00000 0.00000 0.00000 2.09150 A66 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A67 2.08761 0.00000 0.00000 0.00000 0.00000 2.08761 A68 2.09416 0.00000 0.00000 -0.00000 -0.00000 2.09416 A69 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A70 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A71 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A73 3.14200 0.00000 0.00000 -0.00000 -0.00000 3.14200 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00594 0.00000 0.00000 0.00000 0.00000 -0.00594 D2 3.08046 0.00000 0.00000 0.00000 0.00000 3.08046 D3 0.00231 -0.00000 0.00000 0.00000 0.00000 0.00231 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13792 D5 -2.84931 -0.00000 0.00000 -0.00000 -0.00000 -2.84932 D6 -0.76889 0.00000 0.00000 -0.00000 -0.00000 -0.76889 D7 1.31659 -0.00000 0.00000 -0.00000 -0.00000 1.31659 D8 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0.05390 D81 0.06312 -0.00000 0.00000 -0.00004 -0.00004 0.06308 D82 -3.07742 -0.00000 0.00000 -0.00004 -0.00004 -3.07746 D83 -3.13849 0.00000 0.00000 0.00000 0.00000 -3.13849 D84 0.00762 -0.00000 0.00000 -0.00000 -0.00000 0.00762 D85 0.00205 0.00000 0.00000 -0.00000 -0.00000 0.00205 D86 -3.13503 -0.00000 0.00000 -0.00000 -0.00000 -3.13503 D87 3.13865 0.00000 0.00000 -0.00000 -0.00000 3.13865 D88 -0.00152 -0.00000 0.00000 -0.00000 -0.00000 -0.00152 D89 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D90 3.14110 -0.00000 0.00000 0.00000 0.00000 3.14110 D91 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13655 0.00000 0.00000 0.00000 0.00000 3.13655 D94 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00380 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14090 0.00000 0.00000 -0.00000 -0.00000 3.14090 D97 3.13939 0.00000 0.00000 0.00000 0.00000 3.13939 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00193 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D106 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.120887D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232994 5.345030 7.761933 2 9 0 -0.190509 7.364950 1.404121 3 9 0 2.984917 10.101591 4.850507 4 8 0 2.750457 5.900376 5.089309 5 1 0 1.807518 5.708602 5.015879 6 7 0 4.881589 6.221710 1.538579 7 7 0 4.823722 8.230831 2.567275 8 7 0 4.701907 7.230229 3.467403 9 7 0 1.897490 7.717778 8.766771 10 7 0 -0.126125 9.166921 15.928869 11 6 0 4.932424 7.573722 1.431010 12 6 0 4.726901 6.044482 2.835254 13 6 0 4.432868 7.515269 4.852067 14 6 0 2.936212 7.293472 5.171724 15 6 0 2.054724 8.057730 4.143424 16 6 0 1.276309 7.346430 3.231458 17 6 0 0.556278 8.057440 2.289049 18 6 0 0.540322 9.448883 2.264296 19 6 0 1.343755 10.158560 3.141665 20 6 0 2.091768 9.443499 4.033641 21 6 0 2.580968 7.822247 6.499323 22 6 0 2.227453 7.106035 7.620356 23 6 0 1.797235 5.503446 9.373220 24 6 0 1.660102 6.849269 9.749259 25 6 0 1.279790 7.324116 11.084756 26 6 0 1.086441 6.437879 12.147342 27 6 0 0.724770 6.907747 13.396087 28 6 0 0.552447 8.280027 13.595320 29 6 0 0.745432 9.175294 12.538754 30 6 0 1.106535 8.695445 11.294971 31 6 0 0.178043 8.769364 14.883567 32 1 0 5.059806 8.087035 0.492429 33 1 0 4.632991 5.108153 3.356887 34 1 0 1.257849 6.267785 3.199760 35 1 0 -0.142554 9.934019 1.572892 36 1 0 2.587619 8.896363 6.618275 37 1 0 1.651095 4.629205 9.985858 38 1 0 1.220041 5.374655 12.011957 39 1 0 0.576715 6.220011 14.215266 40 1 0 0.611367 10.235037 12.697898 41 1 0 1.257369 9.376961 10.471295 42 1 0 4.710497 8.546197 5.035051 43 1 0 5.017469 6.852211 5.486243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097550 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802504 4.447515 4.551040 0.965040 0.000000 6 N 6.820100 5.201082 5.442399 4.153633 4.669562 7 N 6.482607 5.219692 3.477656 4.011247 4.631931 8 N 5.300236 5.311403 3.620187 2.864829 3.618095 9 N 2.598499 7.661125 4.711920 4.189777 4.256064 10 N 9.320469 14.636240 11.544795 11.680800 11.610008 11 C 7.234264 5.127255 4.677164 4.576486 5.108326 12 C 5.566055 5.288922 4.853440 3.001310 3.659335 13 C 4.244608 5.769449 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407840 1.951935 15 C 4.525939 3.608988 2.354272 2.456200 2.518072 16 C 5.044408 2.343300 3.623751 2.777732 2.479681 17 C 6.334115 1.349196 4.078959 4.160386 3.810282 18 C 7.066170 2.369977 3.618087 5.045522 4.813179 19 C 6.731100 3.630053 2.369978 4.889199 4.850761 20 C 5.542342 4.055062 1.377704 3.755267 3.872343 21 C 2.802119 5.818186 2.842038 2.389656 2.695612 22 C 1.766696 6.674964 4.149599 2.851902 2.985375 23 C 1.676672 8.421571 6.558084 4.406595 4.362180 24 C 2.557422 8.563411 6.027480 4.878976 4.871113 25 C 3.983282 9.791738 7.034749 6.335241 6.302353 26 C 4.662694 10.858492 8.382768 7.271430 7.204830 27 C 6.038254 12.035531 9.398715 8.609341 8.534528 28 C 6.742911 12.248048 9.257795 9.101989 9.044017 29 C 6.300935 11.319601 8.061170 8.380897 8.351026 30 C 4.997655 10.063869 6.858330 7.001795 6.988534 31 C 8.164959 13.557421 10.503127 10.525013 10.459193 32 H 8.267717 5.377582 5.230338 5.589801 6.057715 33 H 5.022004 5.672088 5.466395 2.678216 3.331079 34 H 4.755608 2.554570 4.517278 2.435830 1.978158 35 H 8.062647 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103328 2.176103 3.367520 3.652130 37 H 2.407666 9.193585 7.622200 5.176936 5.088248 38 H 4.369171 10.884719 8.760427 7.109262 7.028639 39 H 6.719699 12.885066 10.419444 9.386714 9.295436 40 H 7.134816 11.680317 8.199579 9.014190 8.996266 41 H 4.954690 9.399903 5.924760 6.578885 6.597052 42 H 4.880715 6.212797 2.330436 3.293185 4.059507 43 H 3.899188 6.636991 3.885086 2.490560 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961773 6.874577 6.015461 0.000000 10 N 15.518760 14.279686 13.503659 7.582260 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781473 14.308886 13 C 3.585227 2.425917 1.439071 4.668411 12.091646 14 C 4.258275 3.350297 2.454870 3.766078 11.340365 15 C 4.259972 3.190856 2.854705 4.638494 12.036740 16 C 4.138706 3.715837 3.435680 5.582424 12.903691 17 C 4.758301 4.280018 4.388512 6.623829 13.701873 18 C 5.457830 4.463514 4.867101 6.864460 13.683720 19 C 5.530366 4.019482 4.467484 6.156774 12.909550 20 C 4.938458 3.329319 3.468719 5.041664 12.103387 21 C 5.697680 4.545095 3.747187 2.370522 9.902163 22 C 6.694362 5.791321 4.835842 1.340661 8.877948 23 C 8.450488 7.932159 6.804233 2.298064 7.752218 24 C 8.842346 7.968569 6.989952 1.332645 6.837375 25 C 10.262444 9.269793 8.351274 2.430962 5.370098 26 C 11.269239 10.438373 9.436141 3.704619 4.818498 27 C 12.583731 11.653974 10.700485 4.843757 3.498982 28 C 12.974712 11.826410 10.995217 5.043823 2.586985 29 C 12.117562 10.814566 10.085950 4.204693 3.500366 30 C 10.749772 9.497685 8.737528 2.823692 4.818168 31 C 14.377155 13.174346 12.375908 6.440304 1.158976 32 H 2.146073 2.093179 3.116517 8.865739 16.320040 33 H 2.146638 3.226606 2.126069 6.599997 14.041991 34 H 3.986620 4.119349 3.586009 5.788198 13.128236 35 H 6.246954 5.343551 5.862461 7.799064 14.376466 36 H 6.182183 4.674793 4.144178 2.545855 9.701792 37 H 9.183066 8.835873 7.652650 3.329590 7.685619 38 H 11.127268 10.504584 9.411480 4.059605 5.615660 39 H 13.387693 12.560102 11.556570 5.802917 3.480617 40 H 12.604443 11.153040 10.533918 4.841948 3.481945 41 H 10.143175 8.746772 8.094925 2.463340 5.634117 42 H 4.202122 2.490420 2.046795 4.746053 11.935387 43 H 4.000006 3.233961 2.078026 4.609267 11.868567 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513405 0.000000 14 C 4.249276 3.197754 1.546399 0.000000 15 C 3.984045 3.592354 2.540080 1.555157 0.000000 16 C 4.081722 3.709263 3.552287 2.553961 1.394116 17 C 4.485629 4.663093 4.678778 3.815436 2.384124 18 C 4.847799 5.426175 5.058392 4.340417 2.785649 19 C 4.741969 5.335279 4.410792 3.855618 2.433616 20 C 4.282415 4.464680 3.141439 2.575060 1.390604 21 C 5.592755 4.603355 2.497443 1.472522 2.425417 22 C 6.770790 5.501939 3.562969 2.556026 3.608963 23 C 8.786021 7.184752 5.606676 4.706807 5.825927 24 C 8.968065 7.606339 5.666945 4.772798 5.748172 25 C 10.324672 9.031850 6.987478 6.140734 7.022877 26 C 11.442093 10.006133 8.098171 7.267251 8.223393 27 C 12.700824 11.326670 9.333774 8.525221 9.418227 28 C 12.948108 11.755966 9.596196 8.809801 9.573118 29 C 11.978226 10.945866 8.685506 7.912894 8.569991 30 C 10.639240 9.576088 7.346313 6.542737 7.242263 31 C 14.317995 13.163545 10.968467 10.203217 10.926070 32 H 1.077335 3.125969 4.441443 5.199538 4.728757 33 H 3.142880 1.075933 2.840743 3.308824 3.995761 34 H 4.282108 3.495289 3.790393 2.785244 2.174722 35 H 5.598797 6.358745 6.126812 5.422442 3.867315 36 H 5.844246 5.198172 2.903766 2.187073 2.666865 37 H 9.624071 7.911683 6.513327 5.650286 6.786143 38 H 11.426904 9.846756 8.134402 7.308618 8.355201 39 H 13.573575 12.114434 10.208677 9.407720 10.344260 40 H 12.357059 11.479116 9.141010 8.408389 8.944438 41 H 9.923934 9.025086 6.717545 5.936741 6.512918 42 H 3.739528 3.331358 1.083224 2.176254 2.843718 43 H 4.119797 2.786502 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550701 4.677724 4.974499 4.273515 2.991214 22 C 4.497209 5.667524 6.084630 5.491585 4.283301 23 C 6.433443 7.632060 8.226974 7.791535 6.642429 24 C 6.547991 7.637594 8.002285 7.396741 6.291633 25 C 7.853330 8.855829 9.102854 8.433911 7.407382 26 C 8.964067 10.004499 10.345965 9.747405 8.710716 27 C 10.189028 11.167653 11.419638 10.775161 9.795616 28 C 10.430973 11.308463 11.391157 10.650538 9.754428 29 C 9.500122 10.312218 10.280146 9.467317 8.615190 30 C 8.177341 9.045246 9.079722 8.286941 7.365947 31 C 11.789935 12.620293 12.642744 11.881120 11.038011 32 H 4.729231 4.848761 5.041812 5.011855 4.815540 33 H 4.036451 5.143750 6.065116 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948715 4.855135 4.842915 3.902199 2.688039 37 H 7.290109 8.496605 9.169822 8.804045 7.668149 38 H 8.999345 10.108059 10.586701 10.078846 8.998273 39 H 11.063556 12.066947 12.379524 11.778165 10.786646 40 H 9.919661 10.634336 10.463419 9.584562 8.825387 41 H 7.519219 8.317561 8.238578 7.371692 6.491844 42 H 4.060300 5.003693 5.087463 4.185639 2.943758 43 H 4.395974 5.619329 6.096596 5.470390 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404084 0.000000 25 C 4.792430 3.598290 2.551851 1.467539 0.000000 26 C 6.004182 4.716137 3.012332 2.499826 1.397100 27 C 7.200495 5.971301 4.393825 3.765318 2.413226 28 C 7.394432 6.315386 5.204327 4.250430 2.783114 29 C 6.455591 5.537947 4.960782 3.745437 2.413816 30 C 5.092609 4.157581 3.789334 2.470634 1.398124 31 C 8.773062 7.727935 6.606960 5.678414 4.211122 32 H 6.503655 7.732524 9.807536 9.938760 11.272442 33 H 4.631632 5.287279 6.662885 7.261679 8.710592 34 H 3.879964 4.602659 6.243938 6.587554 7.955469 35 H 6.012228 7.084225 9.178119 8.922904 9.965451 36 H 1.080704 2.083065 4.441432 3.854082 4.912416 37 H 4.818310 3.473108 1.077488 2.232654 2.933938 38 H 6.183200 4.826875 2.704195 2.736411 2.159553 39 H 8.131418 6.855860 5.044654 4.638417 3.393148 40 H 6.937089 6.179305 5.903195 4.610612 3.394477 41 H 4.466051 3.771740 4.062184 2.659465 2.142663 42 H 2.683857 3.863078 6.046912 5.865853 7.061314 43 H 2.811377 3.521797 5.224718 5.426346 6.748058 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785012 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423540 13.663368 13.857824 12.841809 11.519263 33 H 9.571745 10.922375 11.468964 10.768539 9.397752 34 H 8.950841 10.230289 10.611992 9.794539 8.452744 35 H 11.205018 12.235134 12.155554 11.027888 9.879935 36 H 6.234442 7.305035 7.293899 6.206732 4.909732 37 H 2.874396 4.204699 5.250118 5.291921 4.306348 38 H 1.080104 2.124024 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256117 9.406245 9.520422 8.510174 7.224778 43 H 7.745638 8.999777 9.366548 8.566500 7.241149 31 32 33 34 35 31 C 0.000000 32 H 15.211904 0.000000 33 H 12.888576 4.154640 0.000000 34 H 11.997301 5.009410 3.572257 0.000000 35 H 13.365376 5.625237 7.019790 4.248423 0.000000 36 H 8.610299 6.655276 5.400994 4.512644 5.829791 37 H 6.580148 10.663072 7.284529 6.992190 10.106247 38 H 4.566832 12.441878 9.307497 8.857423 11.472512 39 H 2.665477 14.556790 11.644484 11.036648 13.196242 40 H 2.667042 13.167232 11.389157 10.313664 11.154585 41 H 4.582822 10.756403 8.957252 7.908363 9.025058 42 H 10.843717 4.579111 3.826537 4.525509 6.120841 43 H 10.742682 5.144391 2.779158 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585173 2.201495 0.000000 39 H 8.301860 4.644657 2.446030 0.000000 40 H 6.531419 6.313600 4.946141 4.292323 0.000000 41 H 4.104425 4.788722 4.288762 4.944385 2.472119 42 H 2.671296 7.015216 8.421352 10.333230 8.852924 43 H 3.371087 6.043242 7.693412 9.814063 9.103033 41 42 43 41 H 0.000000 42 H 6.493613 0.000000 43 H 6.735241 1.779717 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): 0.3356620 0.0584122 0.0556087 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 2821.9892375222 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 = 2821.9540473981 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= 0.000037 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 191. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 2120 1824. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 191. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 2332 1814. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.37D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001189 -0.000000249 -0.000000582 2 9 -0.000001738 0.000002893 0.000000628 3 9 0.000001016 -0.000000030 0.000000377 4 8 -0.000001608 0.000000068 -0.000000589 5 1 -0.000001770 0.000000707 -0.000000369 6 7 -0.000002418 -0.000000424 -0.000001127 7 7 -0.000000826 -0.000000636 -0.000000607 8 7 -0.000001233 -0.000000796 -0.000000836 9 7 0.000000631 -0.000000283 0.000000108 10 7 0.000003636 -0.000000761 0.000001053 11 6 -0.000001624 -0.000000428 -0.000000808 12 6 -0.000002191 -0.000000645 -0.000001115 13 6 -0.000000645 -0.000000956 -0.000000667 14 6 -0.000000693 -0.000000083 -0.000000279 15 6 -0.000000506 0.000000781 0.000000140 16 6 -0.000001238 0.000001483 0.000000182 17 6 -0.000001031 0.000002192 0.000000587 18 6 -0.000000136 0.000002210 0.000000940 19 6 0.000000575 0.000001415 0.000000887 20 6 0.000000376 0.000000799 0.000000475 21 6 0.000000033 -0.000000176 -0.000000081 22 6 -0.000000107 -0.000000216 -0.000000150 23 6 -0.000000660 -0.000000378 -0.000000400 24 6 0.000000337 -0.000000385 -0.000000026 25 6 0.000001046 -0.000000463 0.000000195 26 6 0.000000775 -0.000000604 0.000000030 27 6 0.000001450 -0.000000676 0.000000246 28 6 0.000002388 -0.000000624 0.000000625 29 6 0.000002648 -0.000000485 0.000000805 30 6 0.000001983 -0.000000408 0.000000583 31 6 0.000003068 -0.000000692 0.000000879 32 1 -0.000001536 -0.000000279 -0.000000717 33 1 -0.000002637 -0.000000716 -0.000001332 34 1 -0.000001931 0.000001508 -0.000000067 35 1 -0.000000032 0.000002820 0.000001248 36 1 0.000000766 -0.000000196 0.000000204 37 1 -0.000001025 -0.000000434 -0.000000577 38 1 0.000000057 -0.000000662 -0.000000282 39 1 0.000001235 -0.000000789 0.000000123 40 1 0.000003385 -0.000000435 0.000001107 41 1 0.000002183 -0.000000298 0.000000703 42 1 0.000000074 -0.000001177 -0.000000500 43 1 -0.000000888 -0.000001491 -0.000001012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003636 RMS 0.000001160 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 0.000000010 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= -2.32D-11 DEPred=-3.12D-12 R= 7.43D+00 Trust test= 7.43D+00 RLast= 8.06D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 Eigenvalues --- 0.00089 0.00346 0.00512 0.00618 0.00961 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01973 0.02088 0.02119 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02326 0.02383 0.02478 0.02504 0.02517 Eigenvalues --- 0.02724 0.02939 0.03939 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07141 0.07338 Eigenvalues --- 0.07947 0.08365 0.09125 0.11870 0.12707 Eigenvalues --- 0.14211 0.15808 0.15870 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16099 Eigenvalues --- 0.16142 0.16756 0.20178 0.21427 0.22088 Eigenvalues --- 0.22718 0.23006 0.23188 0.23739 0.23818 Eigenvalues --- 0.24025 0.24399 0.24804 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33117 0.34248 0.34730 Eigenvalues --- 0.34949 0.35365 0.35519 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38014 0.40979 Eigenvalues --- 0.41089 0.41391 0.42084 0.42497 0.42970 Eigenvalues --- 0.44026 0.45216 0.45580 0.46210 0.46382 Eigenvalues --- 0.46631 0.47178 0.47474 0.47844 0.49753 Eigenvalues --- 0.50297 0.52079 0.52447 0.52611 0.53458 Eigenvalues --- 0.53977 0.54752 0.55082 0.57035 0.57640 Eigenvalues --- 0.60902 0.67164 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-2.07789629D-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= 8.93653451D-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 3.33857 0.00000 0.00000 0.00000 0.00000 3.33857 R2 3.16845 0.00000 0.00000 0.00000 0.00000 3.16845 R3 2.54961 -0.00000 0.00000 0.00000 0.00000 2.54961 R4 2.60348 -0.00000 0.00000 -0.00000 -0.00000 2.60348 R5 1.82366 0.00000 0.00000 0.00000 0.00000 1.82366 R6 2.66043 -0.00000 0.00000 0.00000 0.00000 2.66043 R7 2.56481 0.00000 0.00000 -0.00000 -0.00000 2.56481 R8 2.49036 0.00000 0.00000 0.00000 0.00000 2.49036 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48893 0.00000 0.00000 0.00000 0.00000 2.48893 R11 2.53972 -0.00000 0.00000 -0.00000 -0.00000 2.53972 R12 2.71945 -0.00000 0.00000 0.00000 0.00000 2.71945 R13 2.53348 0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.51833 0.00000 0.00000 -0.00000 -0.00000 2.51833 R15 2.19015 -0.00000 0.00000 -0.00000 -0.00000 2.19015 R16 2.03587 0.00000 0.00000 0.00000 0.00000 2.03587 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92227 -0.00000 0.00000 0.00000 0.00000 2.92227 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05588 -0.00000 0.00000 0.00000 0.00000 2.05588 R21 2.93882 0.00000 0.00000 0.00000 0.00000 2.93882 R22 2.78266 -0.00000 0.00000 -0.00000 -0.00000 2.78266 R23 2.63450 0.00000 0.00000 -0.00000 -0.00000 2.63450 R24 2.62786 -0.00000 0.00000 -0.00000 -0.00000 2.62786 R25 2.61310 -0.00000 0.00000 0.00000 0.00000 2.61310 R26 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R27 2.63003 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R28 2.61775 -0.00000 0.00000 -0.00000 -0.00000 2.61775 R29 2.05252 0.00000 0.00000 0.00000 0.00000 2.05252 R30 2.58171 -0.00000 0.00000 -0.00000 -0.00000 2.58171 R31 2.60113 0.00000 0.00000 -0.00000 -0.00000 2.60113 R32 2.04223 0.00000 0.00000 0.00000 0.00000 2.04223 R33 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R34 2.03616 0.00000 0.00000 0.00000 0.00000 2.03616 R35 2.77325 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1.95723 0.00000 0.00000 -0.00000 -0.00000 1.95723 A9 2.01034 -0.00000 0.00000 0.00000 0.00000 2.01034 A10 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A11 2.12192 0.00000 0.00000 0.00000 0.00000 2.12192 A12 1.92446 -0.00000 0.00000 -0.00000 -0.00000 1.92446 A13 2.21970 0.00000 0.00000 0.00000 0.00000 2.21970 A14 2.13902 0.00000 0.00000 0.00000 0.00000 2.13902 A15 1.92989 -0.00000 0.00000 0.00000 0.00000 1.92989 A16 1.87877 0.00000 0.00000 -0.00000 -0.00000 1.87877 A17 1.91740 -0.00000 0.00000 -0.00000 -0.00000 1.91740 A18 1.92798 0.00000 0.00000 -0.00000 -0.00000 1.92798 A19 1.88826 0.00000 0.00000 0.00000 0.00000 1.88826 A20 1.92181 0.00000 0.00000 0.00000 0.00000 1.92181 A21 1.83125 -0.00000 0.00000 0.00000 0.00000 1.83125 A22 1.95281 0.00000 0.00000 0.00000 0.00000 1.95281 A23 1.95658 0.00000 0.00000 -0.00000 -0.00000 1.95658 A24 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A25 1.94803 -0.00000 0.00000 -0.00000 -0.00000 1.94803 A26 1.85764 0.00000 0.00000 0.00000 0.00000 1.85764 A27 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A28 2.12566 -0.00000 0.00000 -0.00000 -0.00000 2.12566 A29 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 A30 2.06487 -0.00000 0.00000 0.00000 0.00000 2.06487 A31 2.13967 0.00000 0.00000 -0.00000 -0.00000 2.13967 A32 2.07712 0.00000 0.00000 -0.00000 -0.00000 2.07712 A33 2.06157 0.00000 0.00000 -0.00000 -0.00000 2.06157 A34 2.08879 -0.00000 0.00000 -0.00000 -0.00000 2.08879 A35 2.13195 0.00000 0.00000 0.00000 0.00000 2.13195 A36 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A37 2.05453 0.00000 0.00000 0.00000 0.00000 2.05453 A38 2.14004 0.00000 0.00000 0.00000 0.00000 2.14004 A39 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 A40 2.03362 0.00000 0.00000 0.00000 0.00000 2.03362 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.16342 -0.00000 0.00000 -0.00000 -0.00000 2.16342 A43 2.22609 0.00000 0.00000 0.00000 0.00000 2.22609 A44 2.04278 -0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01429 -0.00000 0.00000 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2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A65 2.09150 -0.00000 0.00000 -0.00000 -0.00000 2.09150 A66 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A67 2.08761 -0.00000 0.00000 -0.00000 -0.00000 2.08761 A68 2.09416 -0.00000 0.00000 0.00000 0.00000 2.09416 A69 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A70 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A71 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A72 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A73 3.14200 -0.00000 0.00000 0.00000 0.00000 3.14200 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00594 -0.00000 0.00000 -0.00000 -0.00000 -0.00594 D2 3.08046 -0.00000 0.00000 -0.00000 -0.00000 3.08046 D3 0.00231 0.00000 0.00000 -0.00000 -0.00000 0.00231 D4 3.13792 0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.84932 0.00000 0.00000 0.00000 0.00000 -2.84931 D6 -0.76889 -0.00000 0.00000 0.00000 0.00000 -0.76889 D7 1.31659 0.00000 0.00000 0.00000 0.00000 1.31659 D8 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D9 3.13666 -0.00000 0.00000 -0.00000 -0.00000 3.13666 D10 -0.01124 -0.00000 0.00000 -0.00000 -0.00000 -0.01124 D11 3.13337 -0.00000 0.00000 -0.00000 -0.00000 3.13337 D12 -0.01275 0.00000 0.00000 0.00000 0.00000 -0.01275 D13 -3.04142 0.00000 0.00000 -0.00000 -0.00000 -3.04142 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00595 D15 -3.12773 0.00000 0.00000 0.00000 0.00000 -3.12773 D16 0.01589 0.00000 0.00000 0.00000 0.00000 0.01589 D17 -3.12856 -0.00000 0.00000 0.00000 0.00000 -3.12856 D18 3.03232 0.00000 0.00000 0.00000 0.00000 3.03233 D19 -0.11212 0.00000 0.00000 0.00000 0.00000 -0.11212 D20 1.76021 0.00000 0.00000 0.00000 0.00000 1.76021 D21 -0.34729 0.00000 0.00000 0.00000 0.00000 -0.34728 D22 -2.43999 0.00000 0.00000 0.00000 0.00000 -2.43999 D23 -1.24429 0.00000 0.00000 0.00000 0.00000 -1.24429 D24 2.93140 0.00000 0.00000 0.00000 0.00000 2.93140 D25 0.83869 0.00000 0.00000 0.00000 0.00000 0.83870 D26 0.00804 0.00000 0.00000 0.00000 0.00000 0.00804 D27 -3.08098 0.00000 0.00000 0.00000 0.00000 -3.08098 D28 -0.00634 -0.00000 0.00000 -0.00000 -0.00000 -0.00635 D29 -3.13879 -0.00000 0.00000 0.00000 0.00000 -3.13879 D30 1.21141 -0.00000 0.00000 -0.00000 -0.00000 1.21141 D31 -0.89141 -0.00000 0.00000 -0.00000 -0.00000 -0.89141 D32 -2.94889 -0.00000 0.00000 -0.00000 -0.00000 -2.94889 D33 -2.99383 0.00000 0.00000 -0.00000 -0.00000 -2.99383 D34 1.18653 -0.00000 0.00000 -0.00000 -0.00000 1.18653 D35 -0.87095 0.00000 0.00000 -0.00000 -0.00000 -0.87095 D36 -0.88908 0.00000 0.00000 -0.00000 -0.00000 -0.88908 D37 -2.99190 -0.00000 0.00000 -0.00000 -0.00000 -2.99190 D38 1.23380 0.00000 0.00000 -0.00000 -0.00000 1.23380 D39 -0.06905 0.00000 0.00000 -0.00000 -0.00000 -0.06905 D40 -3.12420 0.00000 0.00000 -0.00000 -0.00000 -3.12420 D41 1.95869 0.00000 0.00000 -0.00000 -0.00000 1.95869 D42 -1.09646 0.00000 0.00000 -0.00000 -0.00000 -1.09646 D43 -2.21183 -0.00000 0.00000 -0.00000 -0.00000 -2.21183 D44 1.01622 -0.00000 0.00000 -0.00000 -0.00000 1.01621 D45 0.10710 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0.00000 0.00000 -3.10158 D64 0.08206 0.00000 0.00000 -0.00000 -0.00000 0.08206 D65 0.08592 0.00000 0.00000 -0.00000 -0.00000 0.08592 D66 -3.01363 0.00000 0.00000 -0.00000 -0.00000 -3.01363 D67 -0.03782 0.00000 0.00000 0.00000 0.00000 -0.03782 D68 3.05958 0.00000 0.00000 0.00000 0.00000 3.05958 D69 3.05048 -0.00000 0.00000 0.00000 0.00000 3.05048 D70 -0.04363 -0.00000 0.00000 0.00000 0.00000 -0.04363 D71 0.08518 0.00000 0.00000 -0.00000 -0.00000 0.08518 D72 -3.11610 -0.00000 0.00000 -0.00000 -0.00000 -3.11610 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01683 0.00000 0.00000 -0.00000 -0.00000 0.01683 D75 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D76 3.13365 0.00000 0.00000 -0.00000 -0.00000 3.13365 D77 -3.13333 -0.00000 0.00000 0.00000 0.00000 -3.13333 D78 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D79 -3.08875 0.00000 0.00000 0.00004 0.00004 -3.08871 D80 0.05390 0.00000 0.00000 0.00004 0.00004 0.05394 D81 0.06308 0.00000 0.00000 0.00004 0.00004 0.06312 D82 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-0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D106 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 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=-2.896201D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232979 5.345029 7.761930 2 9 0 -0.190503 7.364967 1.404112 3 9 0 2.984926 10.101590 4.850509 4 8 0 2.750446 5.900376 5.089307 5 1 0 1.807506 5.708607 5.015874 6 7 0 4.881588 6.221701 1.538583 7 7 0 4.823729 8.230822 2.567279 8 7 0 4.701905 7.230220 3.467406 9 7 0 1.897486 7.717779 8.766771 10 7 0 -0.126115 9.166918 15.928873 11 6 0 4.932430 7.573713 1.431014 12 6 0 4.726895 6.044474 2.835257 13 6 0 4.432865 7.515261 4.852070 14 6 0 2.936207 7.293471 5.171724 15 6 0 2.054725 8.057734 4.143422 16 6 0 1.276309 7.346439 3.231454 17 6 0 0.556284 8.057453 2.289043 18 6 0 0.540335 9.448896 2.264291 19 6 0 1.343769 10.158569 3.141663 20 6 0 2.091776 9.443503 4.033641 21 6 0 2.580964 7.822246 6.499323 22 6 0 2.227445 7.106036 7.620355 23 6 0 1.797222 5.503446 9.373218 24 6 0 1.660096 6.849270 9.749258 25 6 0 1.279788 7.324117 11.084756 26 6 0 1.086482 6.437882 12.147352 27 6 0 0.724813 6.907749 13.396098 28 6 0 0.552451 8.280025 13.595322 29 6 0 0.745394 9.175290 12.538746 30 6 0 1.106494 8.695442 11.294963 31 6 0 0.178050 8.769361 14.883571 32 1 0 5.059818 8.087026 0.492434 33 1 0 4.632978 5.108145 3.356889 34 1 0 1.257845 6.267793 3.199753 35 1 0 -0.142537 9.934036 1.572886 36 1 0 2.587619 8.896363 6.618275 37 1 0 1.651075 4.629206 9.985856 38 1 0 1.220115 5.374661 12.011974 39 1 0 0.576791 6.220015 14.215285 40 1 0 0.611298 10.235029 12.697884 41 1 0 1.257296 9.376955 10.471279 42 1 0 4.710498 8.546188 5.035055 43 1 0 5.017462 6.852201 5.486247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097553 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802506 4.447516 4.551040 0.965040 0.000000 6 N 6.820098 5.201082 5.442401 4.153633 4.669561 7 N 6.482606 5.219692 3.477659 4.011248 4.631931 8 N 5.300234 5.311403 3.620188 2.864829 3.618094 9 N 2.598499 7.661130 4.711920 4.189777 4.256066 10 N 9.320468 14.636251 11.544797 11.680800 11.610011 11 C 7.234263 5.127255 4.677166 4.576486 5.108326 12 C 5.566053 5.288921 4.853441 3.001309 3.659334 13 C 4.244607 5.769448 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407841 1.951935 15 C 4.525941 3.608988 2.354272 2.456200 2.518072 16 C 5.044410 2.343300 3.623751 2.777733 2.479682 17 C 6.334118 1.349196 4.078959 4.160386 3.810282 18 C 7.066172 2.369977 3.618088 5.045523 4.813179 19 C 6.731101 3.630053 2.369978 4.889199 4.850761 20 C 5.542343 4.055062 1.377704 3.755267 3.872343 21 C 2.802119 5.818187 2.842038 2.389656 2.695613 22 C 1.766696 6.674967 4.149598 2.851902 2.985377 23 C 1.676672 8.421577 6.558084 4.406595 4.362183 24 C 2.557422 8.563417 6.027479 4.878976 4.871115 25 C 3.983282 9.791746 7.034749 6.335241 6.302356 26 C 4.662694 10.858517 8.382766 7.271430 7.204839 27 C 6.038253 12.035554 9.398713 8.609342 8.534537 28 C 6.742910 12.248057 9.257796 9.101989 9.044019 29 C 6.300935 11.319596 8.061174 8.380897 8.351023 30 C 4.997654 10.063860 6.858333 7.001795 6.988530 31 C 8.164958 13.557431 10.503128 10.525013 10.459196 32 H 8.267717 5.377583 5.230341 5.589802 6.057716 33 H 5.022001 5.672086 5.466395 2.678214 3.331078 34 H 4.755611 2.554570 4.517278 2.435830 1.978159 35 H 8.062650 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103329 2.176102 3.367520 3.652130 37 H 2.407667 9.193591 7.622200 5.176937 5.088251 38 H 4.369170 10.884755 8.760422 7.109262 7.028653 39 H 6.719698 12.885100 10.419442 9.386715 9.295448 40 H 7.134815 11.680300 8.199585 9.014189 8.996260 41 H 4.954690 9.399879 5.924766 6.578885 6.597041 42 H 4.880713 6.212796 2.330436 3.293185 4.059507 43 H 3.899185 6.636991 3.885086 2.490561 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961773 6.874577 6.015459 0.000000 10 N 15.518759 14.279686 13.503657 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781471 14.308883 13 C 3.585227 2.425917 1.439071 4.668409 12.091643 14 C 4.258276 3.350298 2.454870 3.766078 11.340366 15 C 4.259972 3.190858 2.854705 4.638496 12.036744 16 C 4.138706 3.715838 3.435679 5.582427 12.903698 17 C 4.758302 4.280019 4.388511 6.623833 13.701882 18 C 5.457831 4.463516 4.867101 6.864464 13.683730 19 C 5.530367 4.019483 4.467484 6.156777 12.909558 20 C 4.938459 3.329321 3.468720 5.041666 12.103392 21 C 5.697680 4.545096 3.747187 2.370522 9.902164 22 C 6.694361 5.791321 4.835841 1.340661 8.877948 23 C 8.450486 7.932158 6.804230 2.298064 7.752217 24 C 8.842344 7.968568 6.989949 1.332645 6.837374 25 C 10.262442 9.269792 8.351271 2.430962 5.370098 26 C 11.269231 10.438365 9.436131 3.704618 4.818498 27 C 12.583724 11.653967 10.700475 4.843756 3.498982 28 C 12.974710 11.826410 10.995215 5.043823 2.586985 29 C 12.117566 10.814573 10.085955 4.204694 3.500366 30 C 10.749776 9.497692 8.737534 2.823694 4.818168 31 C 14.377154 13.174346 12.375906 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865740 16.320041 33 H 2.146638 3.226606 2.126069 6.599995 14.041987 34 H 3.986619 4.119349 3.586009 5.788202 13.128243 35 H 6.246954 5.343552 5.862461 7.799069 14.376478 36 H 6.182183 4.674794 4.144178 2.545855 9.701793 37 H 9.183065 8.835873 7.652648 3.329590 7.685616 38 H 11.127255 10.504568 9.411462 4.059603 5.615660 39 H 13.387683 12.560090 11.556556 5.802916 3.480617 40 H 12.604451 11.153052 10.533929 4.841950 3.481944 41 H 10.143184 8.746787 8.094939 2.463343 5.634118 42 H 4.202122 2.490420 2.046795 4.746051 11.935385 43 H 4.000006 3.233960 2.078026 4.609264 11.868561 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249276 3.197754 1.546399 0.000000 15 C 3.984046 3.592354 2.540080 1.555157 0.000000 16 C 4.081723 3.709262 3.552287 2.553961 1.394116 17 C 4.485630 4.663093 4.678778 3.815436 2.384124 18 C 4.847800 5.426175 5.058392 4.340417 2.785649 19 C 4.741971 5.335279 4.410791 3.855618 2.433616 20 C 4.282417 4.464681 3.141439 2.575060 1.390604 21 C 5.592756 4.603354 2.497442 1.472522 2.425417 22 C 6.770790 5.501938 3.562967 2.556026 3.608964 23 C 8.786020 7.184749 5.606673 4.706807 5.825930 24 C 8.968064 7.606337 5.666942 4.772798 5.748175 25 C 10.324671 9.031847 6.987475 6.140734 7.022880 26 C 11.442087 10.006123 8.098158 7.267250 8.223400 27 C 12.700818 11.326661 9.333762 8.525220 9.418234 28 C 12.948108 11.755963 9.596194 8.809801 9.573121 29 C 11.978232 10.945869 8.685512 7.912896 8.569991 30 C 10.639246 9.576092 7.346321 6.542739 7.242261 31 C 14.317995 13.163543 10.968464 10.203218 10.926075 32 H 1.077335 3.125969 4.441443 5.199539 4.728759 33 H 3.142880 1.075933 2.840743 3.308823 3.995761 34 H 4.282108 3.495288 3.790393 2.785244 2.174722 35 H 5.598798 6.358745 6.126812 5.422442 3.867315 36 H 5.844247 5.198172 2.903765 2.187073 2.666865 37 H 9.624070 7.911682 6.513326 5.650287 6.786145 38 H 11.426891 9.846740 8.134381 7.308614 8.355212 39 H 13.573565 12.114421 10.208661 9.407718 10.344270 40 H 12.357068 11.479124 9.141023 8.408392 8.944434 41 H 9.923945 9.025097 6.717563 5.936745 6.512911 42 H 3.739528 3.331359 1.083224 2.176254 2.843717 43 H 4.119797 2.786503 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550702 4.677725 4.974500 4.273515 2.991215 22 C 4.497211 5.667527 6.084632 5.491586 4.283302 23 C 6.433447 7.632065 8.226978 7.791538 6.642431 24 C 6.547996 7.637599 8.002290 7.396745 6.291635 25 C 7.853335 8.855835 9.102861 8.433916 7.407385 26 C 8.964082 10.004519 10.345983 9.747418 8.710723 27 C 10.189043 11.167672 11.419657 10.775174 9.795623 28 C 10.430979 11.308471 11.391166 10.650545 9.754433 29 C 9.500119 10.312214 10.280143 9.467316 8.615190 30 C 8.177336 9.045239 9.079716 8.286938 7.365947 31 C 11.789941 12.620301 12.642754 11.881128 11.038016 32 H 4.729232 4.848762 5.041815 5.011858 4.815543 33 H 4.036449 5.143749 6.065115 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948716 4.855136 4.842916 3.902199 2.688039 37 H 7.290113 8.496610 9.169826 8.804048 7.668151 38 H 8.999367 10.108088 10.586728 10.078863 8.998281 39 H 11.063576 12.066974 12.379550 11.778182 10.786655 40 H 9.919652 10.634323 10.463407 9.584556 8.825386 41 H 7.519204 8.317541 8.238559 7.371680 6.491839 42 H 4.060299 5.003692 5.087462 4.185638 2.943757 43 H 4.395974 5.619329 6.096596 5.470389 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792431 3.598290 2.551851 1.467538 0.000000 26 C 6.004180 4.716136 3.012332 2.499826 1.397100 27 C 7.200493 5.971301 4.393824 3.765317 2.413226 28 C 7.394433 6.315386 5.204326 4.250429 2.783114 29 C 6.455593 5.537948 4.960781 3.745437 2.413816 30 C 5.092612 4.157582 3.789333 2.470633 1.398124 31 C 8.773063 7.727935 6.606959 5.678413 4.211122 32 H 6.503656 7.732524 9.807535 9.938760 11.272442 33 H 4.631630 5.287277 6.662882 7.261675 8.710588 34 H 3.879965 4.602661 6.243943 6.587559 7.955474 35 H 6.012229 7.084228 9.178125 8.922911 9.965459 36 H 1.080704 2.083065 4.441432 3.854081 4.912416 37 H 4.818310 3.473108 1.077488 2.232654 2.933936 38 H 6.183196 4.826872 2.704195 2.736410 2.159553 39 H 8.131416 6.855859 5.044654 4.638417 3.393148 40 H 6.937093 6.179307 5.903194 4.610612 3.394477 41 H 4.466056 3.771742 4.062183 2.659465 2.142663 42 H 2.683857 3.863077 6.046909 5.865850 7.061311 43 H 2.811376 3.521795 5.224713 5.426341 6.748053 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423534 13.663364 13.857824 12.841815 11.519269 33 H 9.571734 10.922364 11.468960 10.768541 9.397755 34 H 8.950856 10.230303 10.611998 9.794536 8.452739 35 H 11.205040 12.235157 12.155564 11.027884 9.879928 36 H 6.234440 7.305033 7.293900 6.206736 4.909736 37 H 2.874395 4.204697 5.250115 5.291917 4.306345 38 H 1.080104 2.124025 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256102 9.406232 9.520419 8.510182 7.224788 43 H 7.745618 8.999759 9.366542 8.566508 7.241159 31 32 33 34 35 31 C 0.000000 32 H 15.211905 0.000000 33 H 12.888572 4.154640 0.000000 34 H 11.997307 5.009410 3.572255 0.000000 35 H 13.365387 5.625239 7.019789 4.248423 0.000000 36 H 8.610300 6.655278 5.400993 4.512645 5.829791 37 H 6.580145 10.663072 7.284526 6.992194 10.106252 38 H 4.566832 12.441867 9.307479 8.857446 11.472545 39 H 2.665477 14.556782 11.644470 11.036669 13.196274 40 H 2.667042 13.167242 11.389163 10.313654 11.154571 41 H 4.582822 10.756414 8.957261 7.908348 9.025036 42 H 10.843715 4.579111 3.826537 4.525508 6.120840 43 H 10.742677 5.144391 2.779159 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585168 2.201497 0.000000 39 H 8.301857 4.644656 2.446031 0.000000 40 H 6.531425 6.313596 4.946141 4.292323 0.000000 41 H 4.104433 4.788718 4.288762 4.944385 2.472119 42 H 2.671296 7.015215 8.421328 10.333210 8.852941 43 H 3.371086 6.043240 7.693379 9.814037 9.103050 41 42 43 41 H 0.000000 42 H 6.493636 0.000000 43 H 6.735264 1.779717 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): 0.3356622 0.0584122 0.0556087 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 2821.9891073596 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 = 2821.9539172371 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2553. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 1689 218. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2553. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3156 1081. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.41D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001219 -0.000000262 -0.000000573 2 9 -0.000001742 0.000002886 0.000000625 3 9 0.000001050 -0.000000001 0.000000404 4 8 -0.000001630 0.000000078 -0.000000591 5 1 -0.000001761 0.000000694 -0.000000359 6 7 -0.000002464 -0.000000421 -0.000001129 7 7 -0.000000861 -0.000000649 -0.000000613 8 7 -0.000001227 -0.000000774 -0.000000815 9 7 0.000000611 -0.000000295 0.000000109 10 7 0.000003633 -0.000000760 0.000001055 11 6 -0.000001572 -0.000000433 -0.000000806 12 6 -0.000002168 -0.000000645 -0.000001136 13 6 -0.000000642 -0.000000956 -0.000000686 14 6 -0.000000697 -0.000000048 -0.000000315 15 6 -0.000000488 0.000000723 0.000000160 16 6 -0.000001207 0.000001493 0.000000211 17 6 -0.000001040 0.000002187 0.000000580 18 6 -0.000000151 0.000002196 0.000000925 19 6 0.000000559 0.000001521 0.000000858 20 6 0.000000346 0.000000716 0.000000481 21 6 0.000000031 -0.000000162 -0.000000047 22 6 -0.000000106 -0.000000222 -0.000000124 23 6 -0.000000607 -0.000000376 -0.000000425 24 6 0.000000354 -0.000000372 -0.000000053 25 6 0.000001030 -0.000000466 0.000000186 26 6 0.000000769 -0.000000607 0.000000026 27 6 0.000001428 -0.000000687 0.000000249 28 6 0.000002383 -0.000000617 0.000000650 29 6 0.000002669 -0.000000478 0.000000804 30 6 0.000001992 -0.000000404 0.000000579 31 6 0.000003078 -0.000000700 0.000000865 32 1 -0.000001540 -0.000000279 -0.000000714 33 1 -0.000002631 -0.000000713 -0.000001332 34 1 -0.000001928 0.000001507 -0.000000064 35 1 -0.000000027 0.000002814 0.000001255 36 1 0.000000756 -0.000000207 0.000000200 37 1 -0.000001021 -0.000000431 -0.000000597 38 1 0.000000036 -0.000000652 -0.000000271 39 1 0.000001228 -0.000000789 0.000000117 40 1 0.000003394 -0.000000432 0.000001108 41 1 0.000002196 -0.000000299 0.000000711 42 1 0.000000078 -0.000001186 -0.000000501 43 1 -0.000000890 -0.000001493 -0.000001007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003633 RMS 0.000001160 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 0.000000011 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= 3.64D-11 DEPred=-2.90D-12 R=-1.26D+01 Trust test=-1.26D+01 RLast= 7.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00089 0.00346 0.00512 0.00618 0.00961 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01973 0.02088 0.02119 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02326 0.02383 0.02478 0.02504 0.02517 Eigenvalues --- 0.02724 0.02939 0.03939 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07141 0.07338 Eigenvalues --- 0.07947 0.08365 0.09125 0.11870 0.12707 Eigenvalues --- 0.14211 0.15808 0.15870 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16099 Eigenvalues --- 0.16142 0.16756 0.20178 0.21427 0.22088 Eigenvalues --- 0.22718 0.23006 0.23188 0.23739 0.23818 Eigenvalues --- 0.24025 0.24399 0.24804 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33117 0.34248 0.34730 Eigenvalues --- 0.34949 0.35365 0.35519 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38014 0.40979 Eigenvalues --- 0.41089 0.41391 0.42084 0.42497 0.42970 Eigenvalues --- 0.44026 0.45216 0.45580 0.46210 0.46382 Eigenvalues --- 0.46631 0.47178 0.47474 0.47844 0.49753 Eigenvalues --- 0.50297 0.52079 0.52447 0.52611 0.53458 Eigenvalues --- 0.53977 0.54752 0.55082 0.57035 0.57640 Eigenvalues --- 0.60902 0.67164 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-3.08397765D-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= 8.93653451D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002888 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 3.33857 -0.00000 0.00000 -0.00000 -0.00000 3.33857 R2 3.16845 -0.00000 0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 0.00000 0.00000 -0.00000 -0.00000 2.54961 R4 2.60348 0.00000 0.00000 0.00000 0.00000 2.60348 R5 1.82366 -0.00000 0.00000 -0.00000 -0.00000 1.82366 R6 2.66043 0.00000 0.00000 -0.00000 -0.00000 2.66043 R7 2.56481 -0.00000 0.00000 0.00000 0.00000 2.56481 R8 2.49036 -0.00000 0.00000 -0.00000 -0.00000 2.49036 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48893 -0.00000 0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 0.00000 0.00000 0.00000 0.00000 2.53972 R12 2.71945 -0.00000 0.00000 -0.00000 -0.00000 2.71945 R13 2.53348 -0.00000 0.00000 -0.00000 -0.00000 2.53348 R14 2.51833 -0.00000 0.00000 0.00000 0.00000 2.51833 R15 2.19015 -0.00000 0.00000 0.00000 0.00000 2.19015 R16 2.03587 -0.00000 0.00000 -0.00000 -0.00000 2.03587 R17 2.03322 -0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92227 0.00000 0.00000 -0.00000 -0.00000 2.92227 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05588 0.00000 0.00000 -0.00000 -0.00000 2.05588 R21 2.93882 -0.00000 0.00000 -0.00000 -0.00000 2.93882 R22 2.78266 0.00000 0.00000 0.00000 0.00000 2.78266 R23 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R24 2.62786 0.00000 0.00000 0.00000 0.00000 2.62786 R25 2.61310 0.00000 0.00000 -0.00000 -0.00000 2.61310 R26 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R27 2.63003 0.00000 0.00000 0.00000 0.00000 2.63003 R28 2.61775 0.00000 0.00000 0.00000 0.00000 2.61775 R29 2.05252 -0.00000 0.00000 -0.00000 -0.00000 2.05252 R30 2.58171 0.00000 0.00000 0.00000 0.00000 2.58171 R31 2.60113 -0.00000 0.00000 0.00000 0.00000 2.60113 R32 2.04223 -0.00000 0.00000 -0.00000 -0.00000 2.04223 R33 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R34 2.03616 -0.00000 0.00000 -0.00000 -0.00000 2.03616 R35 2.77325 0.00000 0.00000 0.00000 0.00000 2.77325 R36 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R37 2.64207 0.00000 0.00000 0.00000 0.00000 2.64207 R38 2.61230 0.00000 0.00000 -0.00000 -0.00000 2.61230 R39 2.04110 -0.00000 0.00000 -0.00000 -0.00000 2.04110 R40 2.64058 0.00000 0.00000 -0.00000 -0.00000 2.64058 R41 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R42 2.64229 0.00000 0.00000 -0.00000 -0.00000 2.64229 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61004 0.00000 0.00000 -0.00000 -0.00000 2.61004 R45 2.04086 0.00000 0.00000 -0.00000 -0.00000 2.04086 R46 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 A1 1.55281 -0.00000 0.00000 0.00000 0.00000 1.55281 A2 1.90712 0.00000 0.00000 0.00000 0.00000 1.90712 A3 1.78887 -0.00000 0.00000 -0.00000 -0.00000 1.78887 A4 1.78510 0.00000 0.00000 0.00000 0.00000 1.78510 A5 1.91589 -0.00000 0.00000 -0.00000 -0.00000 1.91589 A6 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A7 2.25339 0.00000 0.00000 0.00000 0.00000 2.25339 A8 1.95723 -0.00000 0.00000 0.00000 0.00000 1.95723 A9 2.01034 -0.00000 0.00000 -0.00000 -0.00000 2.01034 A10 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 -0.00000 0.00000 -0.00000 -0.00000 2.12192 A12 1.92446 0.00000 0.00000 0.00000 0.00000 1.92446 A13 2.21970 -0.00000 0.00000 -0.00000 -0.00000 2.21970 A14 2.13902 -0.00000 0.00000 0.00000 0.00000 2.13902 A15 1.92989 0.00000 0.00000 -0.00000 -0.00000 1.92989 A16 1.87877 -0.00000 0.00000 0.00000 0.00000 1.87877 A17 1.91740 0.00000 0.00000 0.00000 0.00000 1.91740 A18 1.92798 -0.00000 0.00000 0.00000 0.00000 1.92798 A19 1.88826 -0.00000 0.00000 -0.00000 -0.00000 1.88826 A20 1.92181 -0.00000 0.00000 -0.00000 -0.00000 1.92181 A21 1.83125 0.00000 0.00000 -0.00000 -0.00000 1.83125 A22 1.95281 -0.00000 0.00000 -0.00000 -0.00000 1.95281 A23 1.95658 -0.00000 0.00000 0.00000 0.00000 1.95658 A24 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A25 1.94803 0.00000 0.00000 0.00000 0.00000 1.94803 A26 1.85764 0.00000 0.00000 -0.00000 -0.00000 1.85764 A27 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A28 2.12566 0.00000 0.00000 0.00000 0.00000 2.12566 A29 2.06198 -0.00000 0.00000 0.00000 0.00000 2.06198 A30 2.06487 0.00000 0.00000 -0.00000 -0.00000 2.06487 A31 2.13967 -0.00000 0.00000 0.00000 0.00000 2.13967 A32 2.07712 -0.00000 0.00000 0.00000 0.00000 2.07712 A33 2.06157 -0.00000 0.00000 0.00000 0.00000 2.06157 A34 2.08879 0.00000 0.00000 0.00000 0.00000 2.08879 A35 2.13195 0.00000 0.00000 -0.00000 -0.00000 2.13195 A36 2.08780 0.00000 0.00000 0.00000 0.00000 2.08780 A37 2.05453 -0.00000 0.00000 -0.00000 -0.00000 2.05453 A38 2.14004 -0.00000 0.00000 -0.00000 -0.00000 2.14004 A39 2.05210 -0.00000 0.00000 -0.00000 -0.00000 2.05210 A40 2.03362 0.00000 0.00000 -0.00000 -0.00000 2.03362 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.16342 0.00000 0.00000 0.00000 0.00000 2.16342 A43 2.22609 -0.00000 0.00000 -0.00000 -0.00000 2.22609 A44 2.04278 0.00000 0.00000 -0.00000 -0.00000 2.04278 A45 2.01429 0.00000 0.00000 0.00000 0.00000 2.01429 A46 1.96825 0.00000 0.00000 -0.00000 -0.00000 1.96825 A47 2.19335 0.00000 0.00000 0.00000 0.00000 2.19335 A48 2.12024 -0.00000 0.00000 0.00000 0.00000 2.12024 A49 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A50 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10017 A51 2.22961 0.00000 0.00000 0.00000 0.00000 2.22961 A52 1.99306 -0.00000 0.00000 -0.00000 -0.00000 1.99306 A53 2.10157 -0.00000 0.00000 -0.00000 -0.00000 2.10157 A54 2.18851 0.00000 0.00000 0.00000 0.00000 2.18851 A55 2.12087 0.00000 0.00000 0.00000 0.00000 2.12087 A56 2.07865 -0.00000 0.00000 -0.00000 -0.00000 2.07865 A57 2.08366 -0.00000 0.00000 -0.00000 -0.00000 2.08366 A58 2.10324 0.00000 0.00000 0.00000 0.00000 2.10324 A59 2.10828 0.00000 0.00000 0.00000 0.00000 2.10828 A60 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07165 A61 2.08848 0.00000 0.00000 0.00000 0.00000 2.08848 A62 2.09983 -0.00000 0.00000 -0.00000 -0.00000 2.09983 A63 2.09488 -0.00000 0.00000 0.00000 0.00000 2.09488 A64 2.09907 -0.00000 0.00000 -0.00000 -0.00000 2.09907 A65 2.09150 0.00000 0.00000 0.00000 0.00000 2.09150 A66 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A67 2.08761 0.00000 0.00000 0.00000 0.00000 2.08761 A68 2.09416 0.00000 0.00000 -0.00000 -0.00000 2.09416 A69 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A70 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A71 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A73 3.14200 0.00000 0.00000 -0.00000 -0.00000 3.14200 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00594 0.00000 0.00000 0.00000 0.00000 -0.00594 D2 3.08046 0.00000 0.00000 0.00000 0.00000 3.08046 D3 0.00231 -0.00000 0.00000 0.00000 0.00000 0.00231 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13793 D5 -2.84931 -0.00000 0.00000 -0.00000 -0.00000 -2.84932 D6 -0.76889 0.00000 0.00000 -0.00000 -0.00000 -0.76889 D7 1.31659 -0.00000 0.00000 -0.00000 -0.00000 1.31659 D8 0.00314 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0.00000 -0.00000 -0.00000 0.00804 D27 -3.08098 -0.00000 0.00000 -0.00000 -0.00000 -3.08098 D28 -0.00635 0.00000 0.00000 0.00000 0.00000 -0.00634 D29 -3.13879 0.00000 0.00000 -0.00000 -0.00000 -3.13879 D30 1.21141 0.00000 0.00000 0.00000 0.00000 1.21141 D31 -0.89141 0.00000 0.00000 0.00000 0.00000 -0.89141 D32 -2.94889 0.00000 0.00000 0.00000 0.00000 -2.94889 D33 -2.99383 -0.00000 0.00000 0.00000 0.00000 -2.99383 D34 1.18653 0.00000 0.00000 0.00000 0.00000 1.18653 D35 -0.87095 -0.00000 0.00000 0.00000 0.00000 -0.87095 D36 -0.88908 -0.00000 0.00000 0.00000 0.00000 -0.88908 D37 -2.99190 0.00000 0.00000 0.00000 0.00000 -2.99190 D38 1.23380 -0.00000 0.00000 0.00000 0.00000 1.23380 D39 -0.06905 -0.00000 0.00000 0.00000 0.00000 -0.06905 D40 -3.12420 -0.00000 0.00000 0.00000 0.00000 -3.12420 D41 1.95869 -0.00000 0.00000 0.00000 0.00000 1.95869 D42 -1.09646 -0.00000 0.00000 0.00000 0.00000 -1.09646 D43 -2.21183 0.00000 0.00000 0.00000 0.00000 -2.21183 D44 1.01621 0.00000 0.00000 0.00000 0.00000 1.01622 D45 0.10710 -0.00000 0.00000 -0.00000 -0.00000 0.10710 D46 -3.02570 -0.00000 0.00000 -0.00000 -0.00000 -3.02571 D47 -1.94156 -0.00000 0.00000 -0.00000 -0.00000 -1.94156 D48 1.20882 -0.00000 0.00000 -0.00000 -0.00000 1.20882 D49 2.24751 -0.00000 0.00000 -0.00000 -0.00000 2.24751 D50 -0.88530 -0.00000 0.00000 -0.00000 -0.00000 -0.88530 D51 -3.08673 -0.00000 0.00000 -0.00000 -0.00000 -3.08673 D52 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D53 -0.02846 -0.00000 0.00000 0.00000 0.00000 -0.02846 D54 3.05321 0.00000 0.00000 0.00000 0.00000 3.05321 D55 0.03888 0.00000 0.00000 0.00000 0.00000 0.03888 D56 3.13427 0.00000 0.00000 0.00000 0.00000 3.13427 D57 -3.01772 0.00000 0.00000 0.00000 0.00000 -3.01772 D58 0.07767 -0.00000 0.00000 0.00000 0.00000 0.07767 D59 3.13592 0.00000 0.00000 0.00000 0.00000 3.13592 D60 -0.05089 0.00000 0.00000 -0.00000 -0.00000 -0.05089 D61 0.05206 -0.00000 0.00000 -0.00000 -0.00000 0.05206 D62 -3.13475 -0.00000 0.00000 -0.00000 -0.00000 -3.13475 D63 -3.10158 -0.00000 0.00000 -0.00000 -0.00000 -3.10158 D64 0.08206 -0.00000 0.00000 0.00000 0.00000 0.08206 D65 0.08592 -0.00000 0.00000 0.00000 0.00000 0.08592 D66 -3.01363 0.00000 0.00000 0.00000 0.00000 -3.01363 D67 -0.03782 -0.00000 0.00000 -0.00000 -0.00000 -0.03782 D68 3.05958 -0.00000 0.00000 -0.00000 -0.00000 3.05958 D69 3.05048 0.00000 0.00000 -0.00000 -0.00000 3.05048 D70 -0.04363 0.00000 0.00000 -0.00000 -0.00000 -0.04363 D71 0.08518 -0.00000 0.00000 0.00000 0.00000 0.08518 D72 -3.11610 0.00000 0.00000 0.00000 0.00000 -3.11610 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01683 -0.00000 0.00000 0.00000 0.00000 0.01683 D75 0.00174 0.00000 0.00000 -0.00000 -0.00000 0.00174 D76 3.13365 -0.00000 0.00000 0.00000 0.00000 3.13365 D77 -3.13333 0.00000 0.00000 -0.00000 -0.00000 -3.13333 D78 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D79 -3.08871 -0.00000 0.00000 -0.00005 -0.00005 -3.08875 D80 0.05394 -0.00000 0.00000 -0.00005 -0.00005 0.05389 D81 0.06312 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0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D106 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 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=-4.336064D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232997 5.345030 7.761934 2 9 0 -0.190510 7.364946 1.404123 3 9 0 2.984915 10.101591 4.850506 4 8 0 2.750460 5.900376 5.089310 5 1 0 1.807521 5.708601 5.015880 6 7 0 4.881590 6.221712 1.538578 7 7 0 4.823721 8.230833 2.567274 8 7 0 4.701907 7.230231 3.467402 9 7 0 1.897491 7.717778 8.766771 10 7 0 -0.126127 9.166921 15.928868 11 6 0 4.932422 7.573724 1.431009 12 6 0 4.726902 6.044484 2.835254 13 6 0 4.432868 7.515270 4.852067 14 6 0 2.936214 7.293472 5.171724 15 6 0 2.054723 8.057729 4.143425 16 6 0 1.276309 7.346428 3.231460 17 6 0 0.556276 8.057437 2.289050 18 6 0 0.540319 9.448880 2.264298 19 6 0 1.343752 10.158558 3.141665 20 6 0 2.091766 9.443498 4.033642 21 6 0 2.580969 7.822247 6.499324 22 6 0 2.227455 7.106035 7.620356 23 6 0 1.797237 5.503446 9.373221 24 6 0 1.660103 6.849269 9.749259 25 6 0 1.279791 7.324116 11.084756 26 6 0 1.086432 6.437879 12.147340 27 6 0 0.724760 6.907747 13.396084 28 6 0 0.552446 8.280027 13.595319 29 6 0 0.745441 9.175295 12.538756 30 6 0 1.106544 8.695446 11.294973 31 6 0 0.178041 8.769364 14.883566 32 1 0 5.059803 8.087038 0.492428 33 1 0 4.632994 5.108155 3.356886 34 1 0 1.257850 6.267783 3.199761 35 1 0 -0.142558 9.934015 1.572894 36 1 0 2.587619 8.896364 6.618275 37 1 0 1.651099 4.629205 9.985859 38 1 0 1.220024 5.374654 12.011953 39 1 0 0.576697 6.220010 14.215261 40 1 0 0.611383 10.235038 12.697901 41 1 0 1.257385 9.376962 10.471299 42 1 0 4.710497 8.546199 5.035050 43 1 0 5.017471 6.852214 5.486242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097549 0.000000 3 F 5.627315 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802503 4.447515 4.551040 0.965040 0.000000 6 N 6.820100 5.201082 5.442399 4.153633 4.669562 7 N 6.482607 5.219692 3.477655 4.011247 4.631931 8 N 5.300236 5.311404 3.620186 2.864829 3.618095 9 N 2.598499 7.661124 4.711920 4.189777 4.256063 10 N 9.320469 14.636238 11.544795 11.680800 11.610008 11 C 7.234264 5.127255 4.677163 4.576486 5.108326 12 C 5.566055 5.288922 4.853440 3.001310 3.659335 13 C 4.244609 5.769449 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407840 1.951935 15 C 4.525939 3.608988 2.354272 2.456200 2.518072 16 C 5.044407 2.343300 3.623751 2.777732 2.479681 17 C 6.334114 1.349196 4.078959 4.160386 3.810282 18 C 7.066169 2.369977 3.618087 5.045522 4.813179 19 C 6.731099 3.630053 2.369978 4.889199 4.850761 20 C 5.542341 4.055062 1.377705 3.755267 3.872343 21 C 2.802119 5.818186 2.842039 2.389656 2.695612 22 C 1.766696 6.674963 4.149599 2.851902 2.985375 23 C 1.676672 8.421570 6.558084 4.406595 4.362180 24 C 2.557422 8.563409 6.027480 4.878976 4.871112 25 C 3.983282 9.791736 7.034749 6.335241 6.302352 26 C 4.662695 10.858487 8.382769 7.271430 7.204828 27 C 6.038254 12.035525 9.398715 8.609341 8.534527 28 C 6.742911 12.248045 9.257795 9.101989 9.044016 29 C 6.300935 11.319603 8.061169 8.380897 8.351026 30 C 4.997655 10.063871 6.858329 7.001795 6.988535 31 C 8.164959 13.557418 10.503127 10.525013 10.459193 32 H 8.267717 5.377582 5.230337 5.589801 6.057715 33 H 5.022005 5.672088 5.466395 2.678216 3.331080 34 H 4.755608 2.554570 4.517278 2.435830 1.978158 35 H 8.062646 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103328 2.176103 3.367521 3.652130 37 H 2.407666 9.193584 7.622200 5.176936 5.088247 38 H 4.369171 10.884710 8.760428 7.109262 7.028635 39 H 6.719699 12.885059 10.419445 9.386714 9.295434 40 H 7.134816 11.680320 8.199578 9.014190 8.996268 41 H 4.954691 9.399909 5.924758 6.578885 6.597054 42 H 4.880715 6.212797 2.330436 3.293185 4.059507 43 H 3.899189 6.636991 3.885086 2.490560 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961773 6.874577 6.015461 0.000000 10 N 15.518760 14.279686 13.503659 7.582260 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781473 14.308887 13 C 3.585227 2.425917 1.439071 4.668411 12.091646 14 C 4.258275 3.350297 2.454870 3.766078 11.340365 15 C 4.259972 3.190856 2.854705 4.638494 12.036739 16 C 4.138706 3.715837 3.435680 5.582423 12.903689 17 C 4.758301 4.280018 4.388512 6.623828 13.701870 18 C 5.457830 4.463514 4.867101 6.864459 13.683718 19 C 5.530366 4.019481 4.467484 6.156773 12.909548 20 C 4.938457 3.329319 3.468719 5.041664 12.103386 21 C 5.697680 4.545095 3.747187 2.370522 9.902163 22 C 6.694362 5.791321 4.835842 1.340661 8.877948 23 C 8.450489 7.932159 6.804233 2.298064 7.752219 24 C 8.842346 7.968570 6.989952 1.332645 6.837375 25 C 10.262444 9.269793 8.351274 2.430962 5.370098 26 C 11.269240 10.438375 9.436144 3.704619 4.818498 27 C 12.583732 11.653976 10.700487 4.843757 3.498982 28 C 12.974712 11.826411 10.995218 5.043822 2.586985 29 C 12.117561 10.814565 10.085949 4.204693 3.500366 30 C 10.749771 9.497684 8.737526 2.823692 4.818168 31 C 14.377156 13.174346 12.375908 6.440304 1.158976 32 H 2.146073 2.093179 3.116517 8.865739 16.320040 33 H 2.146638 3.226606 2.126069 6.599998 14.041992 34 H 3.986620 4.119349 3.586010 5.788198 13.128235 35 H 6.246954 5.343551 5.862461 7.799063 14.376463 36 H 6.182182 4.674793 4.144178 2.545855 9.701792 37 H 9.183066 8.835873 7.652650 3.329590 7.685620 38 H 11.127271 10.504587 9.411484 4.059605 5.615660 39 H 13.387696 12.560104 11.556573 5.802917 3.480617 40 H 12.604442 11.153037 10.533916 4.841948 3.481945 41 H 10.143173 8.746769 8.094922 2.463340 5.634117 42 H 4.202122 2.490420 2.046795 4.746054 11.935388 43 H 4.000006 3.233961 2.078026 4.609268 11.868568 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513405 0.000000 14 C 4.249276 3.197754 1.546399 0.000000 15 C 3.984045 3.592354 2.540081 1.555157 0.000000 16 C 4.081722 3.709263 3.552287 2.553961 1.394116 17 C 4.485629 4.663093 4.678778 3.815436 2.384124 18 C 4.847798 5.426175 5.058393 4.340417 2.785649 19 C 4.741969 5.335279 4.410792 3.855618 2.433616 20 C 4.282415 4.464680 3.141439 2.575060 1.390604 21 C 5.592755 4.603355 2.497443 1.472522 2.425417 22 C 6.770790 5.501939 3.562969 2.556026 3.608962 23 C 8.786021 7.184753 5.606676 4.706807 5.825927 24 C 8.968065 7.606340 5.666946 4.772798 5.748172 25 C 10.324672 9.031850 6.987478 6.140734 7.022876 26 C 11.442095 10.006135 8.098174 7.267252 8.223391 27 C 12.700826 11.326672 9.333776 8.525222 9.418225 28 C 12.948108 11.755967 9.596197 8.809801 9.573117 29 C 11.978225 10.945865 8.685504 7.912894 8.569991 30 C 10.639239 9.576087 7.346311 6.542736 7.242263 31 C 14.317995 13.163546 10.968468 10.203217 10.926070 32 H 1.077335 3.125969 4.441443 5.199538 4.728757 33 H 3.142880 1.075933 2.840743 3.308824 3.995761 34 H 4.282108 3.495290 3.790393 2.785244 2.174722 35 H 5.598797 6.358745 6.126812 5.422442 3.867315 36 H 5.844245 5.198172 2.903765 2.187073 2.666865 37 H 9.624071 7.911684 6.513328 5.650286 6.786142 38 H 11.426907 9.846760 8.134407 7.308618 8.355199 39 H 13.573577 12.114437 10.208681 9.407720 10.344258 40 H 12.357056 11.479114 9.141007 8.408388 8.944438 41 H 9.923931 9.025084 6.717541 5.936740 6.512919 42 H 3.739528 3.331358 1.083224 2.176254 2.843718 43 H 4.119797 2.786502 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550701 4.677724 4.974498 4.273515 2.991214 22 C 4.497208 5.667524 6.084629 5.491584 4.283301 23 C 6.433442 7.632059 8.226973 7.791534 6.642429 24 C 6.547990 7.637593 8.002283 7.396741 6.291633 25 C 7.853329 8.855827 9.102852 8.433910 7.407381 26 C 8.964064 10.004495 10.345960 9.747402 8.710714 27 C 10.189025 11.167649 11.419634 10.775158 9.795615 28 C 10.430972 11.308461 11.391155 10.650536 9.754427 29 C 9.500123 10.312218 10.280146 9.467317 8.615189 30 C 8.177342 9.045247 9.079723 8.286941 7.365947 31 C 11.789933 12.620290 12.642742 11.881118 11.038010 32 H 4.729231 4.848760 5.041812 5.011855 4.815539 33 H 4.036451 5.143751 6.065116 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948715 4.855135 4.842915 3.902198 2.688039 37 H 7.290108 8.496604 9.169821 8.804045 7.668148 38 H 8.999340 10.108053 10.586695 10.078842 8.998271 39 H 11.063552 12.066941 12.379518 11.778161 10.786644 40 H 9.919663 10.634339 10.463421 9.584564 8.825388 41 H 7.519222 8.317565 8.238582 7.371695 6.491845 42 H 4.060300 5.003693 5.087463 4.185639 2.943758 43 H 4.395974 5.619329 6.096597 5.470390 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515219 2.218117 1.404084 0.000000 25 C 4.792430 3.598290 2.551851 1.467539 0.000000 26 C 6.004182 4.716137 3.012333 2.499826 1.397100 27 C 7.200495 5.971301 4.393825 3.765318 2.413226 28 C 7.394432 6.315386 5.204328 4.250430 2.783114 29 C 6.455590 5.537947 4.960783 3.745437 2.413816 30 C 5.092609 4.157581 3.789335 2.470634 1.398124 31 C 8.773062 7.727935 6.606960 5.678414 4.211122 32 H 6.503655 7.732524 9.807536 9.938760 11.272442 33 H 4.631632 5.287279 6.662886 7.261680 8.710593 34 H 3.879964 4.602658 6.243937 6.587553 7.955468 35 H 6.012227 7.084224 9.178118 8.922903 9.965449 36 H 1.080704 2.083065 4.441432 3.854082 4.912416 37 H 4.818310 3.473108 1.077488 2.232655 2.933938 38 H 6.183200 4.826875 2.704195 2.736411 2.159554 39 H 8.131418 6.855860 5.044655 4.638417 3.393148 40 H 6.937089 6.179305 5.903196 4.610612 3.394477 41 H 4.466050 3.771739 4.062185 2.659465 2.142663 42 H 2.683857 3.863078 6.046912 5.865853 7.061315 43 H 2.811377 3.521798 5.224719 5.426347 6.748060 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785012 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423541 13.663369 13.857824 12.841808 11.519262 33 H 9.571747 10.922377 11.468965 10.768539 9.397751 34 H 8.950837 10.230286 10.611991 9.794540 8.452745 35 H 11.205012 12.235128 12.155551 11.027889 9.879936 36 H 6.234443 7.305035 7.293898 6.206732 4.909731 37 H 2.874396 4.204699 5.250119 5.291922 4.306349 38 H 1.080104 2.124024 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139423 1.079656 42 H 8.256120 9.406248 9.520422 8.510172 7.224776 43 H 7.745642 8.999781 9.366549 8.566499 7.241147 31 32 33 34 35 31 C 0.000000 32 H 15.211904 0.000000 33 H 12.888577 4.154640 0.000000 34 H 11.997300 5.009410 3.572257 0.000000 35 H 13.365373 5.625237 7.019790 4.248423 0.000000 36 H 8.610298 6.655276 5.400994 4.512644 5.829790 37 H 6.580149 10.663072 7.284530 6.992189 10.106246 38 H 4.566831 12.441880 9.307501 8.857417 11.472505 39 H 2.665477 14.556792 11.644487 11.036644 13.196235 40 H 2.667042 13.167229 11.389155 10.313666 11.154588 41 H 4.582822 10.756401 8.957250 7.908367 9.025063 42 H 10.843718 4.579111 3.826537 4.525509 6.120841 43 H 10.742684 5.144391 2.779158 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585175 2.201494 0.000000 39 H 8.301860 4.644658 2.446030 0.000000 40 H 6.531418 6.313601 4.946141 4.292323 0.000000 41 H 4.104424 4.788723 4.288762 4.944385 2.472119 42 H 2.671296 7.015217 8.421358 10.333234 8.852920 43 H 3.371087 6.043243 7.693419 9.814068 9.103030 41 42 43 41 H 0.000000 42 H 6.493608 0.000000 43 H 6.735235 1.779717 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): 0.3356619 0.0584122 0.0556087 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 2821.9892650326 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 = 2821.9540749082 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 2990 2897. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 1925 1808. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.42D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001186 -0.000000249 -0.000000583 2 9 -0.000001738 0.000002894 0.000000628 3 9 0.000001009 -0.000000036 0.000000371 4 8 -0.000001607 0.000000067 -0.000000588 5 1 -0.000001769 0.000000708 -0.000000371 6 7 -0.000002412 -0.000000426 -0.000001125 7 7 -0.000000823 -0.000000634 -0.000000608 8 7 -0.000001232 -0.000000800 -0.000000838 9 7 0.000000635 -0.000000284 0.000000108 10 7 0.000003637 -0.000000761 0.000001054 11 6 -0.000001629 -0.000000427 -0.000000807 12 6 -0.000002195 -0.000000645 -0.000001115 13 6 -0.000000646 -0.000000956 -0.000000665 14 6 -0.000000693 -0.000000090 -0.000000273 15 6 -0.000000509 0.000000794 0.000000136 16 6 -0.000001241 0.000001481 0.000000180 17 6 -0.000001030 0.000002189 0.000000585 18 6 -0.000000135 0.000002212 0.000000941 19 6 0.000000580 0.000001405 0.000000894 20 6 0.000000384 0.000000808 0.000000476 21 6 0.000000034 -0.000000178 -0.000000082 22 6 -0.000000107 -0.000000211 -0.000000153 23 6 -0.000000667 -0.000000376 -0.000000396 24 6 0.000000333 -0.000000386 -0.000000023 25 6 0.000001049 -0.000000465 0.000000197 26 6 0.000000777 -0.000000603 0.000000026 27 6 0.000001453 -0.000000679 0.000000245 28 6 0.000002388 -0.000000623 0.000000622 29 6 0.000002645 -0.000000482 0.000000803 30 6 0.000001982 -0.000000409 0.000000582 31 6 0.000003066 -0.000000689 0.000000883 32 1 -0.000001535 -0.000000279 -0.000000717 33 1 -0.000002638 -0.000000716 -0.000001332 34 1 -0.000001931 0.000001508 -0.000000068 35 1 -0.000000033 0.000002821 0.000001247 36 1 0.000000767 -0.000000196 0.000000204 37 1 -0.000001025 -0.000000434 -0.000000574 38 1 0.000000060 -0.000000663 -0.000000284 39 1 0.000001236 -0.000000789 0.000000124 40 1 0.000003383 -0.000000435 0.000001107 41 1 0.000002181 -0.000000299 0.000000703 42 1 0.000000073 -0.000001177 -0.000000500 43 1 -0.000000888 -0.000001490 -0.000001013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003637 RMS 0.000001160 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 0.000000013 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= -4.64D-11 DEPred=-4.34D-12 R= 1.07D+01 Trust test= 1.07D+01 RLast= 9.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00089 0.00346 0.00512 0.00618 0.00961 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01973 0.02088 0.02119 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02326 0.02383 0.02478 0.02504 0.02517 Eigenvalues --- 0.02724 0.02939 0.03939 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07141 0.07338 Eigenvalues --- 0.07947 0.08365 0.09125 0.11870 0.12707 Eigenvalues --- 0.14211 0.15808 0.15870 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16099 Eigenvalues --- 0.16142 0.16756 0.20178 0.21427 0.22088 Eigenvalues --- 0.22718 0.23006 0.23188 0.23739 0.23818 Eigenvalues --- 0.24025 0.24399 0.24804 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33117 0.34248 0.34730 Eigenvalues --- 0.34949 0.35365 0.35519 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38014 0.40979 Eigenvalues --- 0.41089 0.41391 0.42084 0.42497 0.42970 Eigenvalues --- 0.44026 0.45216 0.45580 0.46210 0.46382 Eigenvalues --- 0.46631 0.47178 0.47474 0.47844 0.49753 Eigenvalues --- 0.50297 0.52079 0.52447 0.52611 0.53458 Eigenvalues --- 0.53977 0.54752 0.55082 0.57035 0.57640 Eigenvalues --- 0.60902 0.67164 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-3.66598508D-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= 8.93653451D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003136 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 3.33857 0.00000 0.00000 0.00000 0.00000 3.33857 R2 3.16845 0.00000 0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 -0.00000 0.00000 0.00000 0.00000 2.54961 R4 2.60348 -0.00000 0.00000 -0.00000 -0.00000 2.60348 R5 1.82366 0.00000 0.00000 0.00000 0.00000 1.82366 R6 2.66043 -0.00000 0.00000 0.00000 0.00000 2.66043 R7 2.56481 0.00000 0.00000 -0.00000 -0.00000 2.56481 R8 2.49036 0.00000 0.00000 0.00000 0.00000 2.49036 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48893 0.00000 0.00000 0.00000 0.00000 2.48893 R11 2.53972 -0.00000 0.00000 -0.00000 -0.00000 2.53972 R12 2.71945 0.00000 0.00000 0.00000 0.00000 2.71945 R13 2.53348 0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.51833 0.00000 0.00000 -0.00000 -0.00000 2.51833 R15 2.19015 -0.00000 0.00000 -0.00000 -0.00000 2.19015 R16 2.03587 0.00000 0.00000 0.00000 0.00000 2.03587 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92227 -0.00000 0.00000 0.00000 0.00000 2.92227 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05588 -0.00000 0.00000 0.00000 0.00000 2.05588 R21 2.93882 0.00000 0.00000 0.00000 0.00000 2.93882 R22 2.78266 -0.00000 0.00000 -0.00000 -0.00000 2.78266 R23 2.63450 0.00000 0.00000 -0.00000 -0.00000 2.63450 R24 2.62786 -0.00000 0.00000 -0.00000 -0.00000 2.62786 R25 2.61310 -0.00000 0.00000 0.00000 0.00000 2.61310 R26 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R27 2.63003 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R28 2.61775 -0.00000 0.00000 -0.00000 -0.00000 2.61775 R29 2.05252 0.00000 0.00000 0.00000 0.00000 2.05252 R30 2.58171 -0.00000 0.00000 -0.00000 -0.00000 2.58171 R31 2.60113 0.00000 0.00000 -0.00000 -0.00000 2.60113 R32 2.04223 0.00000 0.00000 0.00000 0.00000 2.04223 R33 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R34 2.03616 0.00000 0.00000 0.00000 0.00000 2.03616 R35 2.77325 -0.00000 0.00000 -0.00000 -0.00000 2.77325 R36 2.64014 -0.00000 0.00000 -0.00000 -0.00000 2.64014 R37 2.64207 -0.00000 0.00000 -0.00000 -0.00000 2.64207 R38 2.61230 -0.00000 0.00000 0.00000 0.00000 2.61230 R39 2.04110 0.00000 0.00000 0.00000 0.00000 2.04110 R40 2.64058 0.00000 0.00000 0.00000 0.00000 2.64058 R41 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R42 2.64229 -0.00000 0.00000 0.00000 0.00000 2.64229 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R45 2.04086 -0.00000 0.00000 0.00000 0.00000 2.04086 R46 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 A1 1.55281 0.00000 0.00000 -0.00000 -0.00000 1.55281 A2 1.90712 -0.00000 0.00000 -0.00000 -0.00000 1.90712 A3 1.78887 0.00000 0.00000 0.00000 0.00000 1.78887 A4 1.78510 -0.00000 0.00000 -0.00000 -0.00000 1.78510 A5 1.91589 0.00000 0.00000 0.00000 0.00000 1.91589 A6 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A7 2.25339 -0.00000 0.00000 -0.00000 -0.00000 2.25339 A8 1.95723 0.00000 0.00000 -0.00000 -0.00000 1.95723 A9 2.01034 0.00000 0.00000 0.00000 0.00000 2.01034 A10 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A11 2.12192 0.00000 0.00000 0.00000 0.00000 2.12192 A12 1.92446 -0.00000 0.00000 -0.00000 -0.00000 1.92446 A13 2.21970 0.00000 0.00000 0.00000 0.00000 2.21970 A14 2.13902 0.00000 0.00000 -0.00000 -0.00000 2.13902 A15 1.92989 -0.00000 0.00000 0.00000 0.00000 1.92989 A16 1.87877 0.00000 0.00000 -0.00000 -0.00000 1.87877 A17 1.91740 -0.00000 0.00000 -0.00000 -0.00000 1.91740 A18 1.92798 0.00000 0.00000 -0.00000 -0.00000 1.92798 A19 1.88826 0.00000 0.00000 0.00000 0.00000 1.88826 A20 1.92181 0.00000 0.00000 0.00000 0.00000 1.92181 A21 1.83125 -0.00000 0.00000 0.00000 0.00000 1.83125 A22 1.95281 0.00000 0.00000 0.00000 0.00000 1.95281 A23 1.95658 0.00000 0.00000 -0.00000 -0.00000 1.95658 A24 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A25 1.94803 -0.00000 0.00000 -0.00000 -0.00000 1.94803 A26 1.85764 0.00000 0.00000 0.00000 0.00000 1.85764 A27 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A28 2.12566 -0.00000 0.00000 -0.00000 -0.00000 2.12566 A29 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 A30 2.06487 -0.00000 0.00000 0.00000 0.00000 2.06487 A31 2.13967 0.00000 0.00000 -0.00000 -0.00000 2.13967 A32 2.07712 0.00000 0.00000 -0.00000 -0.00000 2.07712 A33 2.06157 0.00000 0.00000 -0.00000 -0.00000 2.06157 A34 2.08879 -0.00000 0.00000 -0.00000 -0.00000 2.08879 A35 2.13195 -0.00000 0.00000 0.00000 0.00000 2.13195 A36 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A37 2.05453 0.00000 0.00000 0.00000 0.00000 2.05453 A38 2.14004 0.00000 0.00000 0.00000 0.00000 2.14004 A39 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 A40 2.03362 0.00000 0.00000 0.00000 0.00000 2.03362 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.16342 -0.00000 0.00000 -0.00000 -0.00000 2.16342 A43 2.22609 0.00000 0.00000 0.00000 0.00000 2.22609 A44 2.04278 -0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01429 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2.09488 A64 2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A65 2.09150 -0.00000 0.00000 -0.00000 -0.00000 2.09150 A66 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A67 2.08761 -0.00000 0.00000 -0.00000 -0.00000 2.08761 A68 2.09416 -0.00000 0.00000 0.00000 0.00000 2.09416 A69 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A70 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A71 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A72 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A73 3.14200 -0.00000 0.00000 0.00000 0.00000 3.14200 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00594 -0.00000 0.00000 -0.00000 -0.00000 -0.00594 D2 3.08046 -0.00000 0.00000 -0.00000 -0.00000 3.08046 D3 0.00231 0.00000 0.00000 -0.00000 -0.00000 0.00231 D4 3.13793 0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.84932 0.00000 0.00000 0.00000 0.00000 -2.84931 D6 -0.76889 -0.00000 0.00000 0.00000 0.00000 -0.76889 D7 1.31659 0.00000 0.00000 0.00000 0.00000 1.31659 D8 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D9 3.13666 -0.00000 0.00000 -0.00000 -0.00000 3.13666 D10 -0.01124 -0.00000 0.00000 -0.00000 -0.00000 -0.01124 D11 3.13337 -0.00000 0.00000 -0.00000 -0.00000 3.13337 D12 -0.01275 0.00000 0.00000 0.00000 0.00000 -0.01275 D13 -3.04142 0.00000 0.00000 -0.00000 -0.00000 -3.04142 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00595 D15 -3.12773 0.00000 0.00000 0.00000 0.00000 -3.12773 D16 0.01589 0.00000 0.00000 0.00000 0.00000 0.01589 D17 -3.12856 -0.00000 0.00000 0.00000 0.00000 -3.12856 D18 3.03232 0.00000 0.00000 0.00000 0.00000 3.03233 D19 -0.11212 0.00000 0.00000 0.00000 0.00000 -0.11212 D20 1.76021 0.00000 0.00000 0.00000 0.00000 1.76021 D21 -0.34729 0.00000 0.00000 0.00000 0.00000 -0.34728 D22 -2.43999 0.00000 0.00000 0.00000 0.00000 -2.43999 D23 -1.24429 0.00000 0.00000 0.00000 0.00000 -1.24429 D24 2.93140 0.00000 0.00000 0.00000 0.00000 2.93140 D25 0.83869 0.00000 0.00000 0.00000 0.00000 0.83870 D26 0.00804 0.00000 0.00000 0.00000 0.00000 0.00804 D27 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D45 0.10710 0.00000 0.00000 0.00000 0.00000 0.10710 D46 -3.02571 0.00000 0.00000 0.00000 0.00000 -3.02570 D47 -1.94156 0.00000 0.00000 0.00000 0.00000 -1.94156 D48 1.20882 0.00000 0.00000 0.00000 0.00000 1.20882 D49 2.24751 0.00000 0.00000 0.00000 0.00000 2.24751 D50 -0.88530 0.00000 0.00000 0.00000 0.00000 -0.88530 D51 -3.08673 0.00000 0.00000 0.00000 0.00000 -3.08673 D52 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D53 -0.02846 -0.00000 0.00000 -0.00000 -0.00000 -0.02846 D54 3.05321 -0.00000 0.00000 -0.00000 -0.00000 3.05321 D55 0.03888 -0.00000 0.00000 -0.00000 -0.00000 0.03888 D56 3.13427 -0.00000 0.00000 -0.00000 -0.00000 3.13427 D57 -3.01772 -0.00000 0.00000 -0.00000 -0.00000 -3.01772 D58 0.07767 0.00000 0.00000 -0.00000 -0.00000 0.07767 D59 3.13592 -0.00000 0.00000 -0.00000 -0.00000 3.13592 D60 -0.05089 -0.00000 0.00000 0.00000 0.00000 -0.05089 D61 0.05206 0.00000 0.00000 0.00000 0.00000 0.05206 D62 -3.13475 0.00000 0.00000 0.00000 0.00000 -3.13475 D63 -3.10158 0.00000 0.00000 0.00000 0.00000 -3.10158 D64 0.08206 0.00000 0.00000 -0.00000 -0.00000 0.08206 D65 0.08592 0.00000 0.00000 -0.00000 -0.00000 0.08592 D66 -3.01363 -0.00000 0.00000 -0.00000 -0.00000 -3.01363 D67 -0.03782 0.00000 0.00000 0.00000 0.00000 -0.03782 D68 3.05958 0.00000 0.00000 0.00000 0.00000 3.05958 D69 3.05048 0.00000 0.00000 0.00000 0.00000 3.05048 D70 -0.04363 -0.00000 0.00000 0.00000 0.00000 -0.04363 D71 0.08518 0.00000 0.00000 -0.00000 -0.00000 0.08517 D72 -3.11610 -0.00000 0.00000 -0.00000 -0.00000 -3.11610 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01683 0.00000 0.00000 -0.00000 -0.00000 0.01683 D75 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D76 3.13365 0.00000 0.00000 -0.00000 -0.00000 3.13365 D77 -3.13333 -0.00000 0.00000 0.00001 0.00001 -3.13332 D78 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D79 -3.08875 0.00000 0.00000 0.00005 0.00005 -3.08870 D80 0.05389 0.00000 0.00000 0.00005 0.00005 0.05394 D81 0.06307 0.00000 0.00000 0.00005 0.00005 0.06313 D82 -3.07746 0.00000 0.00000 0.00005 0.00005 -3.07741 D83 -3.13849 -0.00000 0.00000 -0.00000 -0.00000 -3.13849 D84 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D85 0.00205 -0.00000 0.00000 0.00000 0.00000 0.00205 D86 -3.13503 0.00000 0.00000 0.00000 0.00000 -3.13503 D87 3.13865 -0.00000 0.00000 0.00000 0.00000 3.13865 D88 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D89 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D90 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D91 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D94 -0.00379 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D97 3.13939 -0.00000 0.00000 -0.00000 -0.00000 3.13939 D98 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D106 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 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 0.000031 0.000004 NO Predicted change in Energy=-5.116991D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232977 5.345029 7.761930 2 9 0 -0.190503 7.364969 1.404111 3 9 0 2.984927 10.101590 4.850509 4 8 0 2.750445 5.900376 5.089307 5 1 0 1.807505 5.708607 5.015873 6 7 0 4.881588 6.221700 1.538583 7 7 0 4.823730 8.230821 2.567280 8 7 0 4.701905 7.230219 3.467406 9 7 0 1.897486 7.717779 8.766771 10 7 0 -0.126114 9.166917 15.928874 11 6 0 4.932431 7.573712 1.431014 12 6 0 4.726895 6.044473 2.835258 13 6 0 4.432864 7.515260 4.852071 14 6 0 2.936207 7.293471 5.171723 15 6 0 2.054725 8.057734 4.143422 16 6 0 1.276309 7.346440 3.231453 17 6 0 0.556285 8.057455 2.289042 18 6 0 0.540336 9.448897 2.264291 19 6 0 1.343771 10.158570 3.141663 20 6 0 2.091777 9.443503 4.033641 21 6 0 2.580963 7.822246 6.499323 22 6 0 2.227444 7.106036 7.620354 23 6 0 1.797220 5.503446 9.373218 24 6 0 1.660095 6.849270 9.749258 25 6 0 1.279788 7.324117 11.084756 26 6 0 1.086486 6.437883 12.147353 27 6 0 0.724818 6.907750 13.396099 28 6 0 0.552451 8.280025 13.595322 29 6 0 0.745390 9.175290 12.538745 30 6 0 1.106490 8.695442 11.294962 31 6 0 0.178051 8.769361 14.883571 32 1 0 5.059819 8.087025 0.492434 33 1 0 4.632977 5.108144 3.356889 34 1 0 1.257844 6.267794 3.199753 35 1 0 -0.142535 9.934038 1.572885 36 1 0 2.587619 8.896363 6.618275 37 1 0 1.651073 4.629206 9.985855 38 1 0 1.220123 5.374662 12.011976 39 1 0 0.576800 6.220015 14.215287 40 1 0 0.611291 10.235029 12.697882 41 1 0 1.257288 9.376955 10.471277 42 1 0 4.710498 8.546187 5.035055 43 1 0 5.017461 6.852200 5.486247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097553 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802506 4.447516 4.551040 0.965040 0.000000 6 N 6.820098 5.201082 5.442401 4.153633 4.669561 7 N 6.482606 5.219692 3.477659 4.011248 4.631931 8 N 5.300234 5.311403 3.620188 2.864829 3.618094 9 N 2.598499 7.661131 4.711920 4.189777 4.256066 10 N 9.320467 14.636253 11.544797 11.680800 11.610012 11 C 7.234263 5.127255 4.677167 4.576486 5.108326 12 C 5.566053 5.288921 4.853441 3.001309 3.659334 13 C 4.244606 5.769448 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407841 1.951935 15 C 4.525941 3.608988 2.354272 2.456200 2.518072 16 C 5.044410 2.343300 3.623751 2.777733 2.479682 17 C 6.334118 1.349196 4.078959 4.160386 3.810282 18 C 7.066173 2.369977 3.618088 5.045523 4.813179 19 C 6.731101 3.630053 2.369978 4.889199 4.850761 20 C 5.542343 4.055062 1.377704 3.755267 3.872343 21 C 2.802119 5.818187 2.842038 2.389656 2.695613 22 C 1.766696 6.674968 4.149598 2.851902 2.985377 23 C 1.676672 8.421577 6.558084 4.406595 4.362184 24 C 2.557422 8.563418 6.027479 4.878976 4.871116 25 C 3.983281 9.791747 7.034749 6.335241 6.302356 26 C 4.662694 10.858519 8.382766 7.271430 7.204840 27 C 6.038253 12.035557 9.398713 8.609342 8.534538 28 C 6.742910 12.248058 9.257796 9.101989 9.044020 29 C 6.300935 11.319595 8.061174 8.380897 8.351023 30 C 4.997654 10.063859 6.858334 7.001795 6.988530 31 C 8.164958 13.557433 10.503129 10.525013 10.459196 32 H 8.267717 5.377583 5.230341 5.589802 6.057716 33 H 5.022001 5.672086 5.466395 2.678214 3.331077 34 H 4.755611 2.554570 4.517278 2.435830 1.978159 35 H 8.062650 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103329 2.176102 3.367520 3.652130 37 H 2.407667 9.193592 7.622200 5.176937 5.088251 38 H 4.369170 10.884759 8.760422 7.109262 7.028655 39 H 6.719698 12.885104 10.419441 9.386715 9.295450 40 H 7.134815 11.680298 8.199586 9.014190 8.996259 41 H 4.954690 9.399876 5.924767 6.578885 6.597040 42 H 4.880713 6.212796 2.330436 3.293185 4.059507 43 H 3.899185 6.636991 3.885086 2.490561 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961772 6.874577 6.015459 0.000000 10 N 15.518758 14.279686 13.503657 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781471 14.308883 13 C 3.585227 2.425917 1.439071 4.668408 12.091643 14 C 4.258276 3.350298 2.454870 3.766078 11.340366 15 C 4.259973 3.190858 2.854705 4.638496 12.036745 16 C 4.138706 3.715838 3.435679 5.582428 12.903698 17 C 4.758302 4.280019 4.388511 6.623834 13.701883 18 C 5.457831 4.463516 4.867101 6.864464 13.683731 19 C 5.530367 4.019483 4.467484 6.156777 12.909559 20 C 4.938459 3.329321 3.468720 5.041666 12.103393 21 C 5.697681 4.545096 3.747187 2.370522 9.902164 22 C 6.694361 5.791321 4.835841 1.340661 8.877948 23 C 8.450486 7.932158 6.804230 2.298064 7.752217 24 C 8.842344 7.968568 6.989949 1.332645 6.837374 25 C 10.262442 9.269792 8.351271 2.430962 5.370098 26 C 11.269230 10.438364 9.436129 3.704618 4.818498 27 C 12.583723 11.653966 10.700474 4.843756 3.498982 28 C 12.974710 11.826410 10.995215 5.043823 2.586985 29 C 12.117566 10.814574 10.085956 4.204694 3.500366 30 C 10.749776 9.497693 8.737535 2.823694 4.818168 31 C 14.377154 13.174346 12.375905 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865740 16.320041 33 H 2.146638 3.226606 2.126069 6.599994 14.041986 34 H 3.986619 4.119349 3.586008 5.788202 13.128244 35 H 6.246955 5.343552 5.862461 7.799069 14.376480 36 H 6.182183 4.674794 4.144178 2.545855 9.701794 37 H 9.183065 8.835873 7.652648 3.329589 7.685616 38 H 11.127253 10.504567 9.411460 4.059603 5.615661 39 H 13.387682 12.560089 11.556554 5.802916 3.480617 40 H 12.604452 11.153053 10.533930 4.841950 3.481944 41 H 10.143185 8.746788 8.094941 2.463343 5.634118 42 H 4.202122 2.490420 2.046795 4.746051 11.935385 43 H 4.000006 3.233960 2.078026 4.609263 11.868561 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249276 3.197754 1.546399 0.000000 15 C 3.984046 3.592354 2.540080 1.555157 0.000000 16 C 4.081723 3.709262 3.552287 2.553961 1.394116 17 C 4.485630 4.663093 4.678778 3.815436 2.384124 18 C 4.847800 5.426175 5.058392 4.340417 2.785649 19 C 4.741971 5.335279 4.410791 3.855618 2.433616 20 C 4.282418 4.464681 3.141439 2.575060 1.390604 21 C 5.592756 4.603354 2.497442 1.472522 2.425417 22 C 6.770790 5.501937 3.562967 2.556026 3.608964 23 C 8.786020 7.184749 5.606673 4.706807 5.825930 24 C 8.968064 7.606336 5.666942 4.772798 5.748175 25 C 10.324671 9.031847 6.987474 6.140734 7.022880 26 C 11.442086 10.006122 8.098157 7.267249 8.223401 27 C 12.700817 11.326660 9.333761 8.525220 9.418235 28 C 12.948108 11.755963 9.596193 8.809801 9.573122 29 C 11.978232 10.945870 8.685513 7.912897 8.569991 30 C 10.639246 9.576093 7.346321 6.542739 7.242261 31 C 14.317995 13.163542 10.968464 10.203218 10.926075 32 H 1.077335 3.125969 4.441443 5.199539 4.728759 33 H 3.142880 1.075933 2.840743 3.308823 3.995760 34 H 4.282108 3.495288 3.790393 2.785244 2.174722 35 H 5.598798 6.358745 6.126812 5.422442 3.867315 36 H 5.844247 5.198172 2.903765 2.187073 2.666865 37 H 9.624070 7.911681 6.513326 5.650287 6.786145 38 H 11.426889 9.846738 8.134378 7.308613 8.355213 39 H 13.573564 12.114420 10.208659 9.407718 10.344271 40 H 12.357069 11.479125 9.141024 8.408392 8.944434 41 H 9.923946 9.025098 6.717565 5.936745 6.512910 42 H 3.739528 3.331359 1.083224 2.176254 2.843717 43 H 4.119796 2.786503 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550702 4.677725 4.974500 4.273515 2.991215 22 C 4.497211 5.667527 6.084632 5.491587 4.283302 23 C 6.433448 7.632066 8.226979 7.791538 6.642431 24 C 6.547996 7.637600 8.002291 7.396745 6.291635 25 C 7.853336 8.855836 9.102861 8.433917 7.407385 26 C 8.964083 10.004521 10.345985 9.747419 8.710723 27 C 10.189044 11.167674 11.419659 10.775175 9.795624 28 C 10.430980 11.308472 11.391167 10.650546 9.754433 29 C 9.500119 10.312213 10.280142 9.467316 8.615190 30 C 8.177336 9.045239 9.079716 8.286937 7.365947 31 C 11.789942 12.620303 12.642755 11.881128 11.038016 32 H 4.729232 4.848762 5.041815 5.011859 4.815543 33 H 4.036449 5.143749 6.065115 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948716 4.855136 4.842916 3.902199 2.688039 37 H 7.290114 8.496610 9.169826 8.804048 7.668151 38 H 8.999369 10.108091 10.586731 10.078865 8.998282 39 H 11.063578 12.066977 12.379552 11.778184 10.786656 40 H 9.919651 10.634322 10.463406 9.584555 8.825385 41 H 7.519203 8.317539 8.238557 7.371679 6.491838 42 H 4.060299 5.003692 5.087462 4.185638 2.943757 43 H 4.395974 5.619329 6.096596 5.470389 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792431 3.598290 2.551850 1.467538 0.000000 26 C 6.004180 4.716136 3.012332 2.499826 1.397100 27 C 7.200493 5.971301 4.393824 3.765317 2.413226 28 C 7.394433 6.315386 5.204326 4.250429 2.783114 29 C 6.455593 5.537948 4.960781 3.745437 2.413816 30 C 5.092612 4.157582 3.789333 2.470633 1.398124 31 C 8.773063 7.727935 6.606959 5.678413 4.211122 32 H 6.503656 7.732524 9.807535 9.938760 11.272442 33 H 4.631630 5.287276 6.662881 7.261675 8.710588 34 H 3.879965 4.602661 6.243943 6.587559 7.955475 35 H 6.012229 7.084228 9.178125 8.922911 9.965460 36 H 1.080704 2.083065 4.441432 3.854081 4.912416 37 H 4.818310 3.473108 1.077488 2.232654 2.933936 38 H 6.183195 4.826872 2.704195 2.736410 2.159553 39 H 8.131416 6.855859 5.044654 4.638416 3.393148 40 H 6.937094 6.179307 5.903194 4.610612 3.394477 41 H 4.466056 3.771742 4.062183 2.659465 2.142663 42 H 2.683857 3.863077 6.046909 5.865850 7.061311 43 H 2.811376 3.521795 5.224713 5.426341 6.748052 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423534 13.663363 13.857824 12.841816 11.519270 33 H 9.571733 10.922363 11.468960 10.768542 9.397756 34 H 8.950858 10.230305 10.611999 9.794535 8.452739 35 H 11.205043 12.235159 12.155565 11.027883 9.879927 36 H 6.234439 7.305033 7.293900 6.206737 4.909736 37 H 2.874395 4.204696 5.250114 5.291917 4.306344 38 H 1.080104 2.124025 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256101 9.406231 9.520419 8.510183 7.224789 43 H 7.745616 8.999757 9.366541 8.566508 7.241160 31 32 33 34 35 31 C 0.000000 32 H 15.211905 0.000000 33 H 12.888571 4.154640 0.000000 34 H 11.997308 5.009410 3.572255 0.000000 35 H 13.365389 5.625239 7.019789 4.248423 0.000000 36 H 8.610300 6.655278 5.400993 4.512645 5.829792 37 H 6.580144 10.663072 7.284526 6.992195 10.106252 38 H 4.566832 12.441866 9.307477 8.857448 11.472548 39 H 2.665477 14.556781 11.644468 11.036671 13.196277 40 H 2.667042 13.167243 11.389164 10.313653 11.154569 41 H 4.582822 10.756415 8.957262 7.908347 9.025034 42 H 10.843715 4.579111 3.826537 4.525508 6.120840 43 H 10.742676 5.144391 2.779159 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585168 2.201497 0.000000 39 H 8.301857 4.644656 2.446031 0.000000 40 H 6.531426 6.313595 4.946141 4.292323 0.000000 41 H 4.104434 4.788718 4.288762 4.944385 2.472119 42 H 2.671296 7.015215 8.421325 10.333208 8.852943 43 H 3.371086 6.043239 7.693376 9.814034 9.103051 41 42 43 41 H 0.000000 42 H 6.493639 0.000000 43 H 6.735266 1.779717 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): 0.3356622 0.0584122 0.0556087 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 2821.9890899666 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 = 2821.9538998443 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3185. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 3369 2667. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3185. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 1217 917. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.52D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001224 -0.000000265 -0.000000572 2 9 -0.000001743 0.000002885 0.000000625 3 9 0.000001052 0.000000001 0.000000405 4 8 -0.000001633 0.000000080 -0.000000591 5 1 -0.000001760 0.000000692 -0.000000357 6 7 -0.000002473 -0.000000420 -0.000001129 7 7 -0.000000865 -0.000000650 -0.000000615 8 7 -0.000001229 -0.000000772 -0.000000811 9 7 0.000000606 -0.000000298 0.000000112 10 7 0.000003632 -0.000000760 0.000001054 11 6 -0.000001564 -0.000000434 -0.000000805 12 6 -0.000002161 -0.000000646 -0.000001139 13 6 -0.000000642 -0.000000956 -0.000000688 14 6 -0.000000698 -0.000000044 -0.000000321 15 6 -0.000000486 0.000000717 0.000000162 16 6 -0.000001202 0.000001494 0.000000216 17 6 -0.000001043 0.000002184 0.000000579 18 6 -0.000000153 0.000002194 0.000000922 19 6 0.000000559 0.000001537 0.000000856 20 6 0.000000345 0.000000706 0.000000486 21 6 0.000000031 -0.000000159 -0.000000042 22 6 -0.000000105 -0.000000223 -0.000000121 23 6 -0.000000598 -0.000000374 -0.000000429 24 6 0.000000358 -0.000000370 -0.000000056 25 6 0.000001027 -0.000000466 0.000000184 26 6 0.000000769 -0.000000606 0.000000024 27 6 0.000001425 -0.000000691 0.000000248 28 6 0.000002383 -0.000000617 0.000000650 29 6 0.000002672 -0.000000476 0.000000802 30 6 0.000001993 -0.000000405 0.000000579 31 6 0.000003079 -0.000000699 0.000000867 32 1 -0.000001541 -0.000000279 -0.000000714 33 1 -0.000002630 -0.000000713 -0.000001332 34 1 -0.000001928 0.000001507 -0.000000064 35 1 -0.000000027 0.000002814 0.000001255 36 1 0.000000754 -0.000000208 0.000000199 37 1 -0.000001020 -0.000000430 -0.000000601 38 1 0.000000032 -0.000000650 -0.000000268 39 1 0.000001227 -0.000000788 0.000000116 40 1 0.000003395 -0.000000432 0.000001109 41 1 0.000002197 -0.000000299 0.000000712 42 1 0.000000078 -0.000001186 -0.000000501 43 1 -0.000000890 -0.000001494 -0.000001007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003632 RMS 0.000001160 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 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= 5.91D-12 DEPred=-5.12D-12 R=-1.16D+00 Trust test=-1.16D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00089 0.00346 0.00512 0.00618 0.00961 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01973 0.02088 0.02119 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02326 0.02383 0.02478 0.02504 0.02517 Eigenvalues --- 0.02724 0.02939 0.03939 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07141 0.07338 Eigenvalues --- 0.07947 0.08365 0.09125 0.11870 0.12707 Eigenvalues --- 0.14211 0.15808 0.15870 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16099 Eigenvalues --- 0.16142 0.16756 0.20178 0.21427 0.22088 Eigenvalues --- 0.22718 0.23006 0.23188 0.23739 0.23818 Eigenvalues --- 0.24025 0.24399 0.24804 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33117 0.34248 0.34730 Eigenvalues --- 0.34949 0.35365 0.35519 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38014 0.40979 Eigenvalues --- 0.41089 0.41391 0.42084 0.42497 0.42970 Eigenvalues --- 0.44026 0.45216 0.45580 0.46210 0.46382 Eigenvalues --- 0.46631 0.47178 0.47474 0.47844 0.49753 Eigenvalues --- 0.50297 0.52079 0.52447 0.52611 0.53458 Eigenvalues --- 0.53977 0.54752 0.55082 0.57035 0.57640 Eigenvalues --- 0.60902 0.67164 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-4.77093025D-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= 8.93653451D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003579 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 3.33857 -0.00000 0.00000 -0.00000 -0.00000 3.33857 R2 3.16845 -0.00000 0.00000 0.00000 0.00000 3.16845 R3 2.54961 0.00000 0.00000 -0.00000 -0.00000 2.54961 R4 2.60348 0.00000 0.00000 0.00000 0.00000 2.60348 R5 1.82366 -0.00000 0.00000 -0.00000 -0.00000 1.82366 R6 2.66043 0.00000 0.00000 -0.00000 -0.00000 2.66043 R7 2.56481 -0.00000 0.00000 0.00000 0.00000 2.56481 R8 2.49036 -0.00000 0.00000 -0.00000 -0.00000 2.49036 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48893 -0.00000 0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 0.00000 0.00000 0.00000 0.00000 2.53972 R12 2.71945 -0.00000 0.00000 -0.00000 -0.00000 2.71945 R13 2.53348 -0.00000 0.00000 -0.00000 -0.00000 2.53348 R14 2.51833 -0.00000 0.00000 0.00000 0.00000 2.51833 R15 2.19015 -0.00000 0.00000 0.00000 0.00000 2.19015 R16 2.03587 -0.00000 0.00000 -0.00000 -0.00000 2.03587 R17 2.03322 -0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92227 0.00000 0.00000 -0.00000 -0.00000 2.92227 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05588 0.00000 0.00000 -0.00000 -0.00000 2.05588 R21 2.93882 -0.00000 0.00000 -0.00000 -0.00000 2.93882 R22 2.78266 0.00000 0.00000 0.00000 0.00000 2.78266 R23 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R24 2.62786 0.00000 0.00000 0.00000 0.00000 2.62786 R25 2.61310 0.00000 0.00000 -0.00000 -0.00000 2.61310 R26 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R27 2.63003 0.00000 0.00000 0.00000 0.00000 2.63003 R28 2.61775 0.00000 0.00000 0.00000 0.00000 2.61775 R29 2.05252 -0.00000 0.00000 -0.00000 -0.00000 2.05252 R30 2.58171 0.00000 0.00000 0.00000 0.00000 2.58171 R31 2.60113 -0.00000 0.00000 0.00000 0.00000 2.60113 R32 2.04223 -0.00000 0.00000 0.00000 0.00000 2.04223 R33 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R34 2.03616 -0.00000 0.00000 -0.00000 -0.00000 2.03616 R35 2.77325 0.00000 0.00000 0.00000 0.00000 2.77325 R36 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R37 2.64207 0.00000 0.00000 0.00000 0.00000 2.64207 R38 2.61230 0.00000 0.00000 -0.00000 -0.00000 2.61230 R39 2.04110 -0.00000 0.00000 -0.00000 -0.00000 2.04110 R40 2.64058 0.00000 0.00000 -0.00000 -0.00000 2.64058 R41 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R42 2.64229 0.00000 0.00000 0.00000 0.00000 2.64229 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R45 2.04086 0.00000 0.00000 -0.00000 -0.00000 2.04086 R46 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 A1 1.55281 -0.00000 0.00000 0.00000 0.00000 1.55281 A2 1.90712 0.00000 0.00000 0.00000 0.00000 1.90712 A3 1.78887 -0.00000 0.00000 -0.00000 -0.00000 1.78887 A4 1.78510 0.00000 0.00000 0.00000 0.00000 1.78510 A5 1.91589 -0.00000 0.00000 -0.00000 -0.00000 1.91589 A6 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A7 2.25339 0.00000 0.00000 0.00000 0.00000 2.25339 A8 1.95723 -0.00000 0.00000 0.00000 0.00000 1.95723 A9 2.01034 -0.00000 0.00000 -0.00000 -0.00000 2.01034 A10 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 -0.00000 0.00000 -0.00000 -0.00000 2.12192 A12 1.92446 0.00000 0.00000 0.00000 0.00000 1.92446 A13 2.21970 -0.00000 0.00000 -0.00000 -0.00000 2.21970 A14 2.13902 -0.00000 0.00000 0.00000 0.00000 2.13902 A15 1.92989 0.00000 0.00000 -0.00000 -0.00000 1.92989 A16 1.87877 -0.00000 0.00000 0.00000 0.00000 1.87877 A17 1.91740 0.00000 0.00000 0.00000 0.00000 1.91740 A18 1.92798 -0.00000 0.00000 0.00000 0.00000 1.92798 A19 1.88826 -0.00000 0.00000 -0.00000 -0.00000 1.88826 A20 1.92181 -0.00000 0.00000 -0.00000 -0.00000 1.92181 A21 1.83125 0.00000 0.00000 -0.00000 -0.00000 1.83125 A22 1.95281 -0.00000 0.00000 -0.00000 -0.00000 1.95281 A23 1.95658 -0.00000 0.00000 0.00000 0.00000 1.95658 A24 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A25 1.94803 0.00000 0.00000 0.00000 0.00000 1.94803 A26 1.85764 0.00000 0.00000 -0.00000 -0.00000 1.85764 A27 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A28 2.12566 0.00000 0.00000 0.00000 0.00000 2.12566 A29 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 A30 2.06487 0.00000 0.00000 -0.00000 -0.00000 2.06487 A31 2.13967 -0.00000 0.00000 0.00000 0.00000 2.13967 A32 2.07712 -0.00000 0.00000 0.00000 0.00000 2.07712 A33 2.06157 -0.00000 0.00000 0.00000 0.00000 2.06157 A34 2.08879 0.00000 0.00000 0.00000 0.00000 2.08879 A35 2.13195 0.00000 0.00000 -0.00000 -0.00000 2.13195 A36 2.08780 0.00000 0.00000 0.00000 0.00000 2.08780 A37 2.05453 -0.00000 0.00000 -0.00000 -0.00000 2.05453 A38 2.14004 -0.00000 0.00000 -0.00000 -0.00000 2.14004 A39 2.05210 -0.00000 0.00000 -0.00000 -0.00000 2.05210 A40 2.03362 0.00000 0.00000 -0.00000 -0.00000 2.03362 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.16342 0.00000 0.00000 0.00000 0.00000 2.16342 A43 2.22609 -0.00000 0.00000 -0.00000 -0.00000 2.22609 A44 2.04278 0.00000 0.00000 -0.00000 -0.00000 2.04278 A45 2.01429 0.00000 0.00000 0.00000 0.00000 2.01429 A46 1.96825 0.00000 0.00000 -0.00000 -0.00000 1.96825 A47 2.19335 0.00000 0.00000 0.00000 0.00000 2.19335 A48 2.12024 -0.00000 0.00000 0.00000 0.00000 2.12024 A49 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A50 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10017 A51 2.22961 0.00000 0.00000 0.00000 0.00000 2.22961 A52 1.99306 -0.00000 0.00000 -0.00000 -0.00000 1.99306 A53 2.10157 -0.00000 0.00000 -0.00000 -0.00000 2.10157 A54 2.18851 0.00000 0.00000 0.00000 0.00000 2.18851 A55 2.12087 0.00000 0.00000 0.00000 0.00000 2.12087 A56 2.07865 -0.00000 0.00000 -0.00000 -0.00000 2.07865 A57 2.08366 -0.00000 0.00000 -0.00000 -0.00000 2.08366 A58 2.10324 0.00000 0.00000 0.00000 0.00000 2.10324 A59 2.10828 0.00000 0.00000 0.00000 0.00000 2.10828 A60 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07165 A61 2.08848 0.00000 0.00000 0.00000 0.00000 2.08848 A62 2.09983 -0.00000 0.00000 -0.00000 -0.00000 2.09983 A63 2.09488 -0.00000 0.00000 0.00000 0.00000 2.09488 A64 2.09907 -0.00000 0.00000 -0.00000 -0.00000 2.09907 A65 2.09150 0.00000 0.00000 0.00000 0.00000 2.09150 A66 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A67 2.08761 0.00000 0.00000 0.00000 0.00000 2.08761 A68 2.09416 0.00000 0.00000 -0.00000 -0.00000 2.09416 A69 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A70 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A71 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A73 3.14200 0.00000 0.00000 -0.00000 -0.00000 3.14200 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00594 0.00000 0.00000 0.00000 0.00000 -0.00594 D2 3.08046 0.00000 0.00000 0.00000 0.00000 3.08046 D3 0.00231 -0.00000 0.00000 0.00000 0.00000 0.00231 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13793 D5 -2.84931 -0.00000 0.00000 -0.00000 -0.00000 -2.84932 D6 -0.76889 0.00000 0.00000 -0.00000 -0.00000 -0.76889 D7 1.31659 -0.00000 0.00000 -0.00000 -0.00000 1.31659 D8 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00314 D9 3.13666 0.00000 0.00000 0.00000 0.00000 3.13666 D10 -0.01124 0.00000 0.00000 0.00000 0.00000 -0.01124 D11 3.13337 0.00000 0.00000 0.00000 0.00000 3.13337 D12 -0.01275 -0.00000 0.00000 -0.00000 -0.00000 -0.01275 D13 -3.04142 -0.00000 0.00000 0.00000 0.00000 -3.04142 D14 0.00595 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12773 -0.00000 0.00000 -0.00000 -0.00000 -3.12773 D16 0.01589 -0.00000 0.00000 -0.00000 -0.00000 0.01588 D17 -3.12856 0.00000 0.00000 -0.00000 -0.00000 -3.12856 D18 3.03233 -0.00000 0.00000 -0.00000 -0.00000 3.03232 D19 -0.11212 -0.00000 0.00000 -0.00000 -0.00000 -0.11212 D20 1.76021 -0.00000 0.00000 -0.00000 -0.00000 1.76021 D21 -0.34728 -0.00000 0.00000 -0.00000 -0.00000 -0.34729 D22 -2.43999 -0.00000 0.00000 -0.00000 -0.00000 -2.43999 D23 -1.24429 -0.00000 0.00000 -0.00000 -0.00000 -1.24429 D24 2.93140 -0.00000 0.00000 -0.00000 -0.00000 2.93140 D25 0.83870 -0.00000 0.00000 -0.00000 -0.00000 0.83869 D26 0.00804 -0.00000 0.00000 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D45 0.10710 -0.00000 0.00000 -0.00000 -0.00000 0.10710 D46 -3.02570 -0.00000 0.00000 -0.00000 -0.00000 -3.02571 D47 -1.94156 -0.00000 0.00000 -0.00000 -0.00000 -1.94156 D48 1.20882 -0.00000 0.00000 -0.00000 -0.00000 1.20882 D49 2.24751 -0.00000 0.00000 -0.00000 -0.00000 2.24751 D50 -0.88530 -0.00000 0.00000 -0.00000 -0.00000 -0.88530 D51 -3.08673 -0.00000 0.00000 -0.00000 -0.00000 -3.08673 D52 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D53 -0.02846 -0.00000 0.00000 0.00000 0.00000 -0.02846 D54 3.05321 0.00000 0.00000 0.00000 0.00000 3.05321 D55 0.03888 0.00000 0.00000 0.00000 0.00000 0.03888 D56 3.13427 0.00000 0.00000 0.00000 0.00000 3.13427 D57 -3.01772 0.00000 0.00000 0.00000 0.00000 -3.01772 D58 0.07767 -0.00000 0.00000 0.00000 0.00000 0.07767 D59 3.13592 0.00000 0.00000 0.00000 0.00000 3.13592 D60 -0.05089 0.00000 0.00000 -0.00000 -0.00000 -0.05089 D61 0.05206 -0.00000 0.00000 -0.00000 -0.00000 0.05206 D62 -3.13475 -0.00000 0.00000 -0.00000 -0.00000 -3.13475 D63 -3.10158 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0.00000 -0.00006 -0.00006 0.06307 D82 -3.07741 -0.00000 0.00000 -0.00006 -0.00006 -3.07747 D83 -3.13849 0.00000 0.00000 0.00000 0.00000 -3.13849 D84 0.00762 -0.00000 0.00000 -0.00000 -0.00000 0.00762 D85 0.00205 0.00000 0.00000 -0.00000 -0.00000 0.00205 D86 -3.13503 -0.00000 0.00000 -0.00001 -0.00001 -3.13504 D87 3.13865 0.00000 0.00000 -0.00000 -0.00000 3.13865 D88 -0.00152 -0.00000 0.00000 -0.00000 -0.00000 -0.00152 D89 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D90 3.14110 -0.00000 0.00000 0.00000 0.00000 3.14110 D91 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13655 0.00000 0.00000 0.00000 0.00000 3.13655 D94 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00379 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14090 0.00000 0.00000 -0.00000 -0.00000 3.14090 D97 3.13939 0.00000 0.00000 0.00000 0.00000 3.13939 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00193 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D106 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 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=-6.663146D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233000 5.345030 7.761934 2 9 0 -0.190511 7.364943 1.404125 3 9 0 2.984914 10.101591 4.850505 4 8 0 2.750462 5.900376 5.089310 5 1 0 1.807524 5.708600 5.015881 6 7 0 4.881590 6.221713 1.538578 7 7 0 4.823719 8.230835 2.567273 8 7 0 4.701907 7.230232 3.467401 9 7 0 1.897492 7.717778 8.766772 10 7 0 -0.126129 9.166922 15.928867 11 6 0 4.932421 7.573726 1.431008 12 6 0 4.726904 6.044486 2.835253 13 6 0 4.432869 7.515272 4.852066 14 6 0 2.936215 7.293473 5.171724 15 6 0 2.054723 8.057728 4.143425 16 6 0 1.276309 7.346426 3.231461 17 6 0 0.556275 8.057435 2.289051 18 6 0 0.540317 9.448877 2.264298 19 6 0 1.343750 10.158557 3.141666 20 6 0 2.091765 9.443497 4.033642 21 6 0 2.580970 7.822247 6.499324 22 6 0 2.227456 7.106035 7.620356 23 6 0 1.797240 5.503446 9.373221 24 6 0 1.660104 6.849269 9.749259 25 6 0 1.279791 7.324116 11.084756 26 6 0 1.086425 6.437878 12.147338 27 6 0 0.724752 6.907746 13.396082 28 6 0 0.552445 8.280027 13.595319 29 6 0 0.745448 9.175296 12.538757 30 6 0 1.106552 8.695447 11.294975 31 6 0 0.178039 8.769365 14.883565 32 1 0 5.059801 8.087039 0.492427 33 1 0 4.632997 5.108156 3.356886 34 1 0 1.257851 6.267781 3.199762 35 1 0 -0.142561 9.934012 1.572895 36 1 0 2.587619 8.896364 6.618275 37 1 0 1.651102 4.629204 9.985859 38 1 0 1.220010 5.374653 12.011950 39 1 0 0.576683 6.220009 14.215258 40 1 0 0.611396 10.235040 12.697904 41 1 0 1.257399 9.376963 10.471302 42 1 0 4.710496 8.546201 5.035049 43 1 0 5.017473 6.852216 5.486241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097548 0.000000 3 F 5.627315 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802503 4.447515 4.551040 0.965040 0.000000 6 N 6.820100 5.201082 5.442398 4.153633 4.669562 7 N 6.482607 5.219692 3.477655 4.011247 4.631931 8 N 5.300236 5.311404 3.620186 2.864829 3.618095 9 N 2.598499 7.661123 4.711921 4.189777 4.256063 10 N 9.320469 14.636236 11.544795 11.680800 11.610007 11 C 7.234265 5.127255 4.677163 4.576486 5.108326 12 C 5.566056 5.288922 4.853439 3.001310 3.659335 13 C 4.244609 5.769449 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407840 1.951935 15 C 4.525939 3.608988 2.354272 2.456200 2.518072 16 C 5.044407 2.343300 3.623751 2.777732 2.479681 17 C 6.334113 1.349196 4.078959 4.160386 3.810282 18 C 7.066169 2.369977 3.618087 5.045522 4.813179 19 C 6.731099 3.630053 2.369978 4.889199 4.850761 20 C 5.542341 4.055062 1.377705 3.755267 3.872343 21 C 2.802119 5.818186 2.842039 2.389656 2.695612 22 C 1.766696 6.674963 4.149599 2.851902 2.985375 23 C 1.676672 8.421568 6.558084 4.406595 4.362179 24 C 2.557422 8.563408 6.027480 4.878976 4.871112 25 C 3.983282 9.791735 7.034749 6.335241 6.302352 26 C 4.662695 10.858482 8.382769 7.271430 7.204826 27 C 6.038254 12.035521 9.398715 8.609341 8.534525 28 C 6.742911 12.248043 9.257795 9.101989 9.044016 29 C 6.300936 11.319604 8.061169 8.380898 8.351027 30 C 4.997655 10.063872 6.858329 7.001795 6.988536 31 C 8.164960 13.557416 10.503126 10.525013 10.459192 32 H 8.267717 5.377582 5.230337 5.589801 6.057715 33 H 5.022006 5.672088 5.466395 2.678216 3.331080 34 H 4.755607 2.554570 4.517278 2.435830 1.978158 35 H 8.062645 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103328 2.176103 3.367521 3.652130 37 H 2.407666 9.193583 7.622200 5.176936 5.088246 38 H 4.369172 10.884704 8.760429 7.109262 7.028633 39 H 6.719699 12.885052 10.419446 9.386714 9.295431 40 H 7.134816 11.680323 8.199577 9.014190 8.996269 41 H 4.954691 9.399913 5.924757 6.578886 6.597056 42 H 4.880715 6.212798 2.330436 3.293185 4.059507 43 H 3.899189 6.636991 3.885086 2.490560 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961774 6.874577 6.015461 0.000000 10 N 15.518761 14.279686 13.503660 7.582260 0.000000 11 C 1.357237 1.317083 2.077985 7.940087 15.437458 12 C 1.317841 2.204837 1.343961 6.781474 14.308887 13 C 3.585227 2.425917 1.439071 4.668411 12.091647 14 C 4.258275 3.350297 2.454870 3.766078 11.340365 15 C 4.259971 3.190856 2.854705 4.638493 12.036738 16 C 4.138706 3.715837 3.435680 5.582422 12.903688 17 C 4.758301 4.280018 4.388512 6.623827 13.701869 18 C 5.457830 4.463514 4.867102 6.864458 13.683716 19 C 5.530365 4.019481 4.467484 6.156773 12.909547 20 C 4.938457 3.329318 3.468719 5.041663 12.103385 21 C 5.697680 4.545095 3.747187 2.370522 9.902162 22 C 6.694362 5.791321 4.835842 1.340661 8.877948 23 C 8.450489 7.932159 6.804234 2.298064 7.752219 24 C 8.842346 7.968570 6.989953 1.332645 6.837375 25 C 10.262445 9.269794 8.351275 2.430962 5.370098 26 C 11.269242 10.438376 9.436146 3.704619 4.818498 27 C 12.583734 11.653977 10.700489 4.843757 3.498982 28 C 12.974712 11.826411 10.995218 5.043822 2.586985 29 C 12.117560 10.814564 10.085948 4.204692 3.500366 30 C 10.749770 9.497682 8.737525 2.823692 4.818168 31 C 14.377156 13.174346 12.375909 6.440304 1.158976 32 H 2.146073 2.093179 3.116517 8.865739 16.320039 33 H 2.146638 3.226606 2.126069 6.599998 14.041993 34 H 3.986620 4.119349 3.586010 5.788197 13.128234 35 H 6.246954 5.343551 5.862461 7.799062 14.376461 36 H 6.182182 4.674792 4.144178 2.545856 9.701792 37 H 9.183066 8.835873 7.652650 3.329590 7.685621 38 H 11.127273 10.504590 9.411487 4.059606 5.615660 39 H 13.387698 12.560107 11.556576 5.802917 3.480617 40 H 12.604440 11.153035 10.533914 4.841947 3.481945 41 H 10.143171 8.746766 8.094919 2.463339 5.634117 42 H 4.202122 2.490420 2.046795 4.746054 11.935388 43 H 4.000006 3.233961 2.078026 4.609269 11.868569 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513405 0.000000 14 C 4.249275 3.197754 1.546399 0.000000 15 C 3.984044 3.592354 2.540081 1.555157 0.000000 16 C 4.081722 3.709263 3.552287 2.553961 1.394116 17 C 4.485629 4.663094 4.678778 3.815436 2.384124 18 C 4.847798 5.426175 5.058393 4.340417 2.785649 19 C 4.741968 5.335279 4.410792 3.855618 2.433616 20 C 4.282415 4.464680 3.141439 2.575060 1.390604 21 C 5.592755 4.603355 2.497443 1.472522 2.425417 22 C 6.770790 5.501939 3.562969 2.556026 3.608962 23 C 8.786021 7.184753 5.606677 4.706807 5.825927 24 C 8.968066 7.606340 5.666947 4.772798 5.748171 25 C 10.324672 9.031851 6.987479 6.140734 7.022875 26 C 11.442096 10.006137 8.098176 7.267252 8.223390 27 C 12.700827 11.326674 9.333778 8.525222 9.418224 28 C 12.948108 11.755967 9.596197 8.809801 9.573116 29 C 11.978224 10.945864 8.685503 7.912894 8.569992 30 C 10.639237 9.576086 7.346310 6.542736 7.242263 31 C 14.317995 13.163546 10.968468 10.203217 10.926069 32 H 1.077335 3.125969 4.441443 5.199537 4.728756 33 H 3.142880 1.075933 2.840743 3.308824 3.995762 34 H 4.282108 3.495290 3.790393 2.785244 2.174722 35 H 5.598797 6.358746 6.126812 5.422442 3.867315 36 H 5.844245 5.198172 2.903765 2.187073 2.666865 37 H 9.624071 7.911684 6.513328 5.650286 6.786142 38 H 11.426909 9.846763 8.134411 7.308619 8.355197 39 H 13.573579 12.114439 10.208684 9.407721 10.344256 40 H 12.357055 11.479113 9.141005 8.408387 8.944439 41 H 9.923929 9.025082 6.717538 5.936740 6.512921 42 H 3.739528 3.331358 1.083224 2.176254 2.843718 43 H 4.119797 2.786502 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550701 4.677723 4.974498 4.273515 2.991214 22 C 4.497208 5.667523 6.084628 5.491584 4.283300 23 C 6.433441 7.632058 8.226972 7.791534 6.642429 24 C 6.547989 7.637592 8.002282 7.396740 6.291632 25 C 7.853328 8.855826 9.102851 8.433909 7.407381 26 C 8.964061 10.004491 10.345957 9.747400 8.710713 27 C 10.189023 11.167645 11.419631 10.775156 9.795613 28 C 10.430971 11.308459 11.391154 10.650535 9.754427 29 C 9.500123 10.312219 10.280147 9.467317 8.615189 30 C 8.177343 9.045249 9.079724 8.286942 7.365948 31 C 11.789932 12.620289 12.642740 11.881117 11.038009 32 H 4.729231 4.848760 5.041812 5.011854 4.815539 33 H 4.036451 5.143751 6.065116 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948715 4.855135 4.842915 3.902198 2.688039 37 H 7.290108 8.496603 9.169820 8.804044 7.668148 38 H 8.999336 10.108047 10.586690 10.078839 8.998269 39 H 11.063548 12.066936 12.379513 11.778157 10.786642 40 H 9.919665 10.634341 10.463423 9.584565 8.825388 41 H 7.519225 8.317569 8.238585 7.371697 6.491846 42 H 4.060300 5.003694 5.087463 4.185640 2.943758 43 H 4.395974 5.619329 6.096597 5.470390 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515219 2.218117 1.404084 0.000000 25 C 4.792430 3.598290 2.551851 1.467539 0.000000 26 C 6.004183 4.716137 3.012333 2.499827 1.397100 27 C 7.200495 5.971302 4.393825 3.765318 2.413226 28 C 7.394432 6.315386 5.204328 4.250430 2.783114 29 C 6.455590 5.537946 4.960783 3.745437 2.413816 30 C 5.092608 4.157580 3.789335 2.470634 1.398124 31 C 8.773062 7.727935 6.606961 5.678414 4.211122 32 H 6.503655 7.732524 9.807536 9.938760 11.272442 33 H 4.631632 5.287280 6.662887 7.261680 8.710594 34 H 3.879963 4.602658 6.243937 6.587553 7.955467 35 H 6.012227 7.084223 9.178117 8.922902 9.965447 36 H 1.080704 2.083065 4.441432 3.854082 4.912416 37 H 4.818310 3.473108 1.077488 2.232655 2.933939 38 H 6.183201 4.826875 2.704195 2.736411 2.159554 39 H 8.131419 6.855860 5.044655 4.638417 3.393148 40 H 6.937088 6.179305 5.903196 4.610612 3.394477 41 H 4.466049 3.771739 4.062185 2.659465 2.142663 42 H 2.683857 3.863079 6.046913 5.865854 7.061315 43 H 2.811377 3.521798 5.224720 5.426348 6.748061 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785012 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423542 13.663370 13.857824 12.841807 11.519261 33 H 9.571749 10.922379 11.468966 10.768538 9.397751 34 H 8.950834 10.230283 10.611990 9.794541 8.452746 35 H 11.205008 12.235124 12.155549 11.027889 9.879938 36 H 6.234443 7.305036 7.293898 6.206731 4.909730 37 H 2.874396 4.204699 5.250119 5.291923 4.306349 38 H 1.080104 2.124024 3.375485 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387705 3.864593 3.385219 2.139423 1.079656 42 H 8.256123 9.406251 9.520423 8.510170 7.224774 43 H 7.745646 8.999784 9.366550 8.566497 7.241146 31 32 33 34 35 31 C 0.000000 32 H 15.211904 0.000000 33 H 12.888578 4.154640 0.000000 34 H 11.997299 5.009410 3.572258 0.000000 35 H 13.365371 5.625236 7.019790 4.248423 0.000000 36 H 8.610298 6.655276 5.400994 4.512644 5.829790 37 H 6.580149 10.663072 7.284530 6.992188 10.106245 38 H 4.566831 12.441882 9.307504 8.857413 11.472499 39 H 2.665477 14.556793 11.644490 11.036640 13.196229 40 H 2.667042 13.167228 11.389154 10.313668 11.154591 41 H 4.582822 10.756399 8.957248 7.908370 9.025067 42 H 10.843718 4.579111 3.826537 4.525509 6.120841 43 H 10.742685 5.144391 2.779158 4.438953 7.172008 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585176 2.201494 0.000000 39 H 8.301861 4.644658 2.446030 0.000000 40 H 6.531417 6.313601 4.946140 4.292323 0.000000 41 H 4.104422 4.788723 4.288762 4.944385 2.472119 42 H 2.671296 7.015217 8.421363 10.333238 8.852917 43 H 3.371087 6.043244 7.693425 9.814073 9.103027 41 42 43 41 H 0.000000 42 H 6.493604 0.000000 43 H 6.735231 1.779717 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): 0.3356619 0.0584122 0.0556087 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 2821.9892875998 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 = 2821.9540974752 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= 0.000054 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1784. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 3098 2943. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1784. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1195 805. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.53D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001182 -0.000000248 -0.000000583 2 9 -0.000001738 0.000002895 0.000000628 3 9 0.000001001 -0.000000043 0.000000364 4 8 -0.000001604 0.000000065 -0.000000587 5 1 -0.000001770 0.000000710 -0.000000372 6 7 -0.000002403 -0.000000428 -0.000001125 7 7 -0.000000820 -0.000000632 -0.000000608 8 7 -0.000001230 -0.000000803 -0.000000840 9 7 0.000000638 -0.000000281 0.000000108 10 7 0.000003637 -0.000000761 0.000001055 11 6 -0.000001636 -0.000000426 -0.000000807 12 6 -0.000002201 -0.000000645 -0.000001114 13 6 -0.000000646 -0.000000956 -0.000000661 14 6 -0.000000692 -0.000000097 -0.000000269 15 6 -0.000000513 0.000000806 0.000000132 16 6 -0.000001246 0.000001480 0.000000176 17 6 -0.000001029 0.000002189 0.000000585 18 6 -0.000000133 0.000002215 0.000000943 19 6 0.000000584 0.000001389 0.000000900 20 6 0.000000391 0.000000821 0.000000478 21 6 0.000000034 -0.000000180 -0.000000086 22 6 -0.000000107 -0.000000210 -0.000000158 23 6 -0.000000676 -0.000000375 -0.000000393 24 6 0.000000329 -0.000000390 -0.000000018 25 6 0.000001053 -0.000000465 0.000000198 26 6 0.000000779 -0.000000601 0.000000026 27 6 0.000001456 -0.000000675 0.000000246 28 6 0.000002388 -0.000000623 0.000000620 29 6 0.000002641 -0.000000483 0.000000805 30 6 0.000001980 -0.000000409 0.000000583 31 6 0.000003066 -0.000000690 0.000000881 32 1 -0.000001534 -0.000000279 -0.000000718 33 1 -0.000002638 -0.000000716 -0.000001332 34 1 -0.000001932 0.000001508 -0.000000068 35 1 -0.000000034 0.000002821 0.000001245 36 1 0.000000769 -0.000000194 0.000000204 37 1 -0.000001025 -0.000000435 -0.000000571 38 1 0.000000063 -0.000000666 -0.000000286 39 1 0.000001237 -0.000000789 0.000000125 40 1 0.000003382 -0.000000437 0.000001107 41 1 0.000002178 -0.000000298 0.000000701 42 1 0.000000073 -0.000001176 -0.000000500 43 1 -0.000000888 -0.000001490 -0.000001014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003637 RMS 0.000001160 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 0.000000016 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= 8.19D-12 DEPred=-6.66D-12 R=-1.23D+00 Trust test=-1.23D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00089 0.00346 0.00512 0.00618 0.00961 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01973 0.02088 0.02119 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02326 0.02383 0.02478 0.02504 0.02517 Eigenvalues --- 0.02724 0.02939 0.03939 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07141 0.07338 Eigenvalues --- 0.07947 0.08365 0.09125 0.11870 0.12707 Eigenvalues --- 0.14211 0.15808 0.15870 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16099 Eigenvalues --- 0.16142 0.16756 0.20178 0.21427 0.22088 Eigenvalues --- 0.22718 0.23006 0.23188 0.23739 0.23818 Eigenvalues --- 0.24025 0.24399 0.24804 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33117 0.34248 0.34730 Eigenvalues --- 0.34949 0.35365 0.35519 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38014 0.40979 Eigenvalues --- 0.41089 0.41391 0.42084 0.42497 0.42970 Eigenvalues --- 0.44026 0.45216 0.45580 0.46210 0.46382 Eigenvalues --- 0.46631 0.47178 0.47474 0.47844 0.49753 Eigenvalues --- 0.50297 0.52079 0.52447 0.52611 0.53458 Eigenvalues --- 0.53977 0.54752 0.55082 0.57035 0.57640 Eigenvalues --- 0.60902 0.67164 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-6.06635074D-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= 8.93653451D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004031 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 3.33857 0.00000 0.00000 0.00000 0.00000 3.33857 R2 3.16845 0.00000 0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 -0.00000 0.00000 0.00000 0.00000 2.54961 R4 2.60348 -0.00000 0.00000 -0.00000 -0.00000 2.60348 R5 1.82366 0.00000 0.00000 0.00000 0.00000 1.82366 R6 2.66043 -0.00000 0.00000 0.00000 0.00000 2.66043 R7 2.56481 0.00000 0.00000 -0.00000 -0.00000 2.56481 R8 2.49036 0.00000 0.00000 0.00000 0.00000 2.49036 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48893 0.00000 0.00000 0.00000 0.00000 2.48893 R11 2.53972 -0.00000 0.00000 -0.00000 -0.00000 2.53972 R12 2.71945 0.00000 0.00000 0.00000 0.00000 2.71945 R13 2.53348 0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.51833 0.00000 0.00000 -0.00000 -0.00000 2.51833 R15 2.19015 -0.00000 0.00000 -0.00000 -0.00000 2.19015 R16 2.03587 0.00000 0.00000 0.00000 0.00000 2.03587 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92227 -0.00000 0.00000 0.00000 0.00000 2.92227 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05588 -0.00000 0.00000 0.00000 0.00000 2.05588 R21 2.93882 0.00000 0.00000 0.00000 0.00000 2.93882 R22 2.78266 -0.00000 0.00000 -0.00000 -0.00000 2.78266 R23 2.63450 0.00000 0.00000 -0.00000 -0.00000 2.63450 R24 2.62786 -0.00000 0.00000 -0.00000 -0.00000 2.62786 R25 2.61310 -0.00000 0.00000 0.00000 0.00000 2.61310 R26 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R27 2.63003 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R28 2.61775 -0.00000 0.00000 -0.00000 -0.00000 2.61775 R29 2.05252 0.00000 0.00000 0.00000 0.00000 2.05252 R30 2.58171 -0.00000 0.00000 -0.00000 -0.00000 2.58171 R31 2.60113 0.00000 0.00000 -0.00000 -0.00000 2.60113 R32 2.04223 0.00000 0.00000 0.00000 0.00000 2.04223 R33 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R34 2.03616 0.00000 0.00000 0.00000 0.00000 2.03616 R35 2.77325 -0.00000 0.00000 -0.00000 -0.00000 2.77325 R36 2.64014 -0.00000 0.00000 -0.00000 -0.00000 2.64014 R37 2.64207 -0.00000 0.00000 -0.00000 -0.00000 2.64207 R38 2.61230 -0.00000 0.00000 0.00000 0.00000 2.61230 R39 2.04110 0.00000 0.00000 0.00000 0.00000 2.04110 R40 2.64058 -0.00000 0.00000 0.00000 0.00000 2.64058 R41 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R42 2.64229 -0.00000 0.00000 0.00000 0.00000 2.64229 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R45 2.04086 -0.00000 0.00000 0.00000 0.00000 2.04086 R46 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 A1 1.55281 0.00000 0.00000 -0.00000 -0.00000 1.55281 A2 1.90712 -0.00000 0.00000 -0.00000 -0.00000 1.90712 A3 1.78887 0.00000 0.00000 0.00000 0.00000 1.78887 A4 1.78510 -0.00000 0.00000 -0.00000 -0.00000 1.78510 A5 1.91589 0.00000 0.00000 0.00000 0.00000 1.91589 A6 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A7 2.25339 -0.00000 0.00000 -0.00000 -0.00000 2.25339 A8 1.95723 0.00000 0.00000 -0.00000 -0.00000 1.95723 A9 2.01034 0.00000 0.00000 0.00000 0.00000 2.01034 A10 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A11 2.12192 0.00000 0.00000 0.00000 0.00000 2.12192 A12 1.92446 -0.00000 0.00000 -0.00000 -0.00000 1.92446 A13 2.21970 0.00000 0.00000 0.00000 0.00000 2.21970 A14 2.13902 0.00000 0.00000 -0.00000 -0.00000 2.13902 A15 1.92989 -0.00000 0.00000 0.00000 0.00000 1.92989 A16 1.87877 0.00000 0.00000 -0.00000 -0.00000 1.87877 A17 1.91740 -0.00000 0.00000 -0.00000 -0.00000 1.91740 A18 1.92798 0.00000 0.00000 -0.00000 -0.00000 1.92798 A19 1.88826 0.00000 0.00000 0.00000 0.00000 1.88826 A20 1.92181 0.00000 0.00000 0.00000 0.00000 1.92181 A21 1.83125 -0.00000 0.00000 0.00000 0.00000 1.83125 A22 1.95281 0.00000 0.00000 0.00000 0.00000 1.95281 A23 1.95658 0.00000 0.00000 -0.00000 -0.00000 1.95658 A24 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A25 1.94803 -0.00000 0.00000 -0.00000 -0.00000 1.94803 A26 1.85764 0.00000 0.00000 0.00000 0.00000 1.85764 A27 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A28 2.12566 -0.00000 0.00000 -0.00000 -0.00000 2.12566 A29 2.06198 0.00000 0.00000 -0.00000 -0.00000 2.06198 A30 2.06487 -0.00000 0.00000 0.00000 0.00000 2.06487 A31 2.13967 0.00000 0.00000 -0.00000 -0.00000 2.13967 A32 2.07712 0.00000 0.00000 -0.00000 -0.00000 2.07712 A33 2.06157 0.00000 0.00000 -0.00000 -0.00000 2.06157 A34 2.08879 -0.00000 0.00000 -0.00000 -0.00000 2.08879 A35 2.13195 -0.00000 0.00000 0.00000 0.00000 2.13195 A36 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A37 2.05453 0.00000 0.00000 0.00000 0.00000 2.05453 A38 2.14004 0.00000 0.00000 0.00000 0.00000 2.14004 A39 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 A40 2.03362 -0.00000 0.00000 0.00000 0.00000 2.03362 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.16342 -0.00000 0.00000 -0.00000 -0.00000 2.16342 A43 2.22609 0.00000 0.00000 0.00000 0.00000 2.22609 A44 2.04278 -0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01429 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2.09488 A64 2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A65 2.09150 -0.00000 0.00000 -0.00000 -0.00000 2.09150 A66 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A67 2.08761 -0.00000 0.00000 -0.00000 -0.00000 2.08761 A68 2.09416 -0.00000 0.00000 0.00000 0.00000 2.09416 A69 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A70 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A71 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A72 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A73 3.14200 -0.00000 0.00000 0.00000 0.00000 3.14200 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00594 -0.00000 0.00000 -0.00000 -0.00000 -0.00594 D2 3.08046 -0.00000 0.00000 -0.00000 -0.00000 3.08046 D3 0.00231 0.00000 0.00000 -0.00000 -0.00000 0.00231 D4 3.13793 0.00000 0.00000 -0.00001 -0.00001 3.13792 D5 -2.84932 0.00000 0.00000 0.00000 0.00000 -2.84931 D6 -0.76889 -0.00000 0.00000 0.00000 0.00000 -0.76889 D7 1.31659 0.00000 0.00000 0.00000 0.00000 1.31659 D8 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D9 3.13666 -0.00000 0.00000 -0.00000 -0.00000 3.13666 D10 -0.01124 -0.00000 0.00000 -0.00000 -0.00000 -0.01124 D11 3.13337 -0.00000 0.00000 -0.00000 -0.00000 3.13337 D12 -0.01275 0.00000 0.00000 0.00000 0.00000 -0.01275 D13 -3.04142 0.00000 0.00000 -0.00000 -0.00000 -3.04142 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00595 D15 -3.12773 0.00000 0.00000 0.00000 0.00000 -3.12773 D16 0.01588 0.00000 0.00000 0.00000 0.00000 0.01589 D17 -3.12856 -0.00000 0.00000 0.00000 0.00000 -3.12856 D18 3.03232 0.00000 0.00000 0.00000 0.00000 3.03233 D19 -0.11212 0.00000 0.00000 0.00000 0.00000 -0.11212 D20 1.76021 0.00000 0.00000 0.00000 0.00000 1.76021 D21 -0.34729 0.00000 0.00000 0.00000 0.00000 -0.34728 D22 -2.43999 0.00000 0.00000 0.00000 0.00000 -2.43999 D23 -1.24429 0.00000 0.00000 0.00000 0.00000 -1.24429 D24 2.93140 0.00000 0.00000 0.00000 0.00000 2.93140 D25 0.83869 0.00000 0.00000 0.00000 0.00000 0.83870 D26 0.00804 0.00000 0.00000 0.00000 0.00000 0.00804 D27 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D45 0.10710 0.00000 0.00000 0.00000 0.00000 0.10711 D46 -3.02571 0.00000 0.00000 0.00000 0.00000 -3.02570 D47 -1.94156 0.00000 0.00000 0.00000 0.00000 -1.94156 D48 1.20882 0.00000 0.00000 0.00000 0.00000 1.20882 D49 2.24751 0.00000 0.00000 0.00000 0.00000 2.24751 D50 -0.88530 0.00000 0.00000 0.00000 0.00000 -0.88530 D51 -3.08673 0.00000 0.00000 0.00000 0.00000 -3.08673 D52 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D53 -0.02846 -0.00000 0.00000 -0.00000 -0.00000 -0.02846 D54 3.05321 -0.00000 0.00000 -0.00000 -0.00000 3.05321 D55 0.03888 -0.00000 0.00000 -0.00000 -0.00000 0.03888 D56 3.13427 -0.00000 0.00000 -0.00000 -0.00000 3.13427 D57 -3.01772 -0.00000 0.00000 -0.00000 -0.00000 -3.01772 D58 0.07767 0.00000 0.00000 -0.00000 -0.00000 0.07767 D59 3.13592 -0.00000 0.00000 -0.00000 -0.00000 3.13592 D60 -0.05089 -0.00000 0.00000 0.00000 0.00000 -0.05089 D61 0.05206 0.00000 0.00000 0.00000 0.00000 0.05206 D62 -3.13475 0.00000 0.00000 0.00000 0.00000 -3.13475 D63 -3.10158 0.00000 0.00000 0.00000 0.00000 -3.10158 D64 0.08206 0.00000 0.00000 -0.00000 -0.00000 0.08206 D65 0.08592 0.00000 0.00000 -0.00000 -0.00000 0.08592 D66 -3.01363 -0.00000 0.00000 -0.00000 -0.00000 -3.01363 D67 -0.03782 0.00000 0.00000 0.00000 0.00000 -0.03782 D68 3.05958 0.00000 0.00000 0.00000 0.00000 3.05958 D69 3.05048 -0.00000 0.00000 0.00000 0.00000 3.05048 D70 -0.04363 -0.00000 0.00000 0.00000 0.00000 -0.04363 D71 0.08518 0.00000 0.00000 -0.00000 -0.00000 0.08517 D72 -3.11610 -0.00000 0.00000 -0.00000 -0.00000 -3.11610 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01683 0.00000 0.00000 -0.00000 -0.00000 0.01683 D75 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D76 3.13365 0.00000 0.00000 -0.00000 -0.00000 3.13365 D77 -3.13333 -0.00000 0.00000 0.00001 0.00001 -3.13332 D78 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00141 D79 -3.08876 0.00000 0.00000 0.00007 0.00007 -3.08870 D80 0.05389 0.00000 0.00000 0.00006 0.00006 0.05395 D81 0.06307 0.00000 0.00000 0.00007 0.00007 0.06313 D82 -3.07747 0.00000 0.00000 0.00007 0.00007 -3.07741 D83 -3.13849 -0.00000 0.00000 -0.00000 -0.00000 -3.13849 D84 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D85 0.00205 -0.00000 0.00000 0.00000 0.00000 0.00205 D86 -3.13504 0.00000 0.00000 0.00001 0.00001 -3.13503 D87 3.13865 -0.00000 0.00000 0.00000 0.00000 3.13865 D88 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D89 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D90 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D91 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13655 -0.00000 0.00000 -0.00001 -0.00001 3.13654 D94 -0.00379 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D97 3.13939 -0.00000 0.00000 -0.00000 -0.00000 3.13939 D98 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D106 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000249 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-8.453757D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232974 5.345029 7.761929 2 9 0 -0.190502 7.364973 1.404110 3 9 0 2.984928 10.101590 4.850510 4 8 0 2.750443 5.900376 5.089306 5 1 0 1.807503 5.708608 5.015873 6 7 0 4.881588 6.221698 1.538584 7 7 0 4.823731 8.230819 2.567281 8 7 0 4.701905 7.230218 3.467407 9 7 0 1.897485 7.717779 8.766771 10 7 0 -0.126112 9.166917 15.928875 11 6 0 4.932432 7.573710 1.431015 12 6 0 4.726893 6.044471 2.835258 13 6 0 4.432864 7.515259 4.852071 14 6 0 2.936206 7.293471 5.171723 15 6 0 2.054725 8.057735 4.143422 16 6 0 1.276309 7.346441 3.231452 17 6 0 0.556286 8.057457 2.289041 18 6 0 0.540339 9.448900 2.264290 19 6 0 1.343773 10.158571 3.141662 20 6 0 2.091778 9.443504 4.033641 21 6 0 2.580962 7.822246 6.499323 22 6 0 2.227443 7.106036 7.620354 23 6 0 1.797218 5.503446 9.373217 24 6 0 1.660094 6.849270 9.749258 25 6 0 1.279787 7.324117 11.084756 26 6 0 1.086494 6.437883 12.147355 27 6 0 0.724826 6.907750 13.396101 28 6 0 0.552452 8.280025 13.595323 29 6 0 0.745383 9.175289 12.538744 30 6 0 1.106482 8.695441 11.294960 31 6 0 0.178052 8.769361 14.883572 32 1 0 5.059822 8.087023 0.492435 33 1 0 4.632975 5.108142 3.356890 34 1 0 1.257843 6.267796 3.199752 35 1 0 -0.142531 9.934041 1.572884 36 1 0 2.587619 8.896363 6.618275 37 1 0 1.651070 4.629206 9.985855 38 1 0 1.220137 5.374663 12.011979 39 1 0 0.576814 6.220016 14.215291 40 1 0 0.611278 10.235027 12.697879 41 1 0 1.257274 9.376954 10.471274 42 1 0 4.710498 8.546185 5.035056 43 1 0 5.017460 6.852198 5.486248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097554 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802506 4.447516 4.551040 0.965040 0.000000 6 N 6.820098 5.201082 5.442401 4.153633 4.669561 7 N 6.482606 5.219692 3.477659 4.011248 4.631931 8 N 5.300234 5.311403 3.620188 2.864829 3.618094 9 N 2.598499 7.661132 4.711920 4.189777 4.256066 10 N 9.320467 14.636255 11.544798 11.680800 11.610012 11 C 7.234263 5.127255 4.677167 4.576486 5.108326 12 C 5.566052 5.288921 4.853441 3.001309 3.659334 13 C 4.244606 5.769448 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407841 1.951935 15 C 4.525941 3.608988 2.354272 2.456200 2.518072 16 C 5.044411 2.343300 3.623751 2.777733 2.479682 17 C 6.334119 1.349196 4.078959 4.160386 3.810282 18 C 7.066173 2.369977 3.618088 5.045523 4.813179 19 C 6.731102 3.630053 2.369978 4.889199 4.850761 20 C 5.542343 4.055062 1.377704 3.755267 3.872343 21 C 2.802119 5.818188 2.842038 2.389656 2.695613 22 C 1.766697 6.674968 4.149598 2.851902 2.985377 23 C 1.676672 8.421579 6.558084 4.406595 4.362184 24 C 2.557422 8.563419 6.027479 4.878976 4.871116 25 C 3.983281 9.791748 7.034749 6.335241 6.302357 26 C 4.662693 10.858524 8.382765 7.271430 7.204842 27 C 6.038253 12.035562 9.398713 8.609342 8.534539 28 C 6.742910 12.248060 9.257796 9.101989 9.044020 29 C 6.300934 11.319594 8.061175 8.380897 8.351022 30 C 4.997654 10.063858 6.858334 7.001795 6.988529 31 C 8.164958 13.557435 10.503129 10.525013 10.459197 32 H 8.267717 5.377583 5.230342 5.589802 6.057716 33 H 5.022001 5.672086 5.466395 2.678214 3.331077 34 H 4.755612 2.554570 4.517278 2.435830 1.978159 35 H 8.062651 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103329 2.176102 3.367520 3.652130 37 H 2.407667 9.193593 7.622200 5.176937 5.088252 38 H 4.369170 10.884766 8.760421 7.109262 7.028658 39 H 6.719698 12.885110 10.419441 9.386715 9.295452 40 H 7.134815 11.680295 8.199587 9.014189 8.996258 41 H 4.954690 9.399872 5.924768 6.578884 6.597038 42 H 4.880713 6.212796 2.330436 3.293185 4.059507 43 H 3.899185 6.636991 3.885086 2.490561 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961772 6.874577 6.015459 0.000000 10 N 15.518758 14.279686 13.503656 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781471 14.308882 13 C 3.585227 2.425917 1.439071 4.668408 12.091642 14 C 4.258276 3.350298 2.454870 3.766078 11.340366 15 C 4.259973 3.190858 2.854705 4.638497 12.036746 16 C 4.138706 3.715838 3.435679 5.582428 12.903700 17 C 4.758302 4.280019 4.388511 6.623835 13.701885 18 C 5.457832 4.463516 4.867101 6.864465 13.683733 19 C 5.530368 4.019484 4.467484 6.156778 12.909560 20 C 4.938460 3.329322 3.468720 5.041666 12.103394 21 C 5.697681 4.545096 3.747187 2.370522 9.902164 22 C 6.694361 5.791322 4.835841 1.340661 8.877948 23 C 8.450486 7.932157 6.804230 2.298064 7.752216 24 C 8.842343 7.968568 6.989949 1.332645 6.837374 25 C 10.262442 9.269792 8.351270 2.430962 5.370098 26 C 11.269229 10.438362 9.436127 3.704618 4.818498 27 C 12.583722 11.653965 10.700472 4.843756 3.498982 28 C 12.974710 11.826410 10.995214 5.043823 2.586985 29 C 12.117567 10.814575 10.085957 4.204695 3.500366 30 C 10.749777 9.497695 8.737536 2.823694 4.818168 31 C 14.377153 13.174346 12.375905 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865740 16.320041 33 H 2.146638 3.226606 2.126069 6.599994 14.041986 34 H 3.986619 4.119349 3.586008 5.788203 13.128245 35 H 6.246955 5.343552 5.862461 7.799070 14.376482 36 H 6.182183 4.674794 4.144178 2.545855 9.701794 37 H 9.183064 8.835873 7.652648 3.329589 7.685615 38 H 11.127251 10.504564 9.411456 4.059602 5.615661 39 H 13.387680 12.560087 11.556552 5.802916 3.480617 40 H 12.604453 11.153055 10.533933 4.841950 3.481944 41 H 10.143187 8.746791 8.094944 2.463344 5.634118 42 H 4.202122 2.490420 2.046795 4.746051 11.935384 43 H 4.000006 3.233960 2.078026 4.609263 11.868560 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249277 3.197754 1.546399 0.000000 15 C 3.984047 3.592354 2.540080 1.555157 0.000000 16 C 4.081723 3.709262 3.552287 2.553961 1.394116 17 C 4.485630 4.663093 4.678778 3.815436 2.384124 18 C 4.847801 5.426175 5.058392 4.340417 2.785649 19 C 4.741972 5.335279 4.410791 3.855618 2.433616 20 C 4.282418 4.464681 3.141439 2.575060 1.390604 21 C 5.592756 4.603354 2.497442 1.472522 2.425418 22 C 6.770790 5.501937 3.562967 2.556026 3.608964 23 C 8.786019 7.184749 5.606673 4.706807 5.825930 24 C 8.968064 7.606336 5.666942 4.772798 5.748175 25 C 10.324671 9.031846 6.987474 6.140734 7.022880 26 C 11.442084 10.006120 8.098154 7.267249 8.223403 27 C 12.700816 11.326658 9.333759 8.525220 9.418236 28 C 12.948108 11.755962 9.596193 8.809801 9.573123 29 C 11.978233 10.945870 8.685514 7.912897 8.569991 30 C 10.639247 9.576094 7.346323 6.542739 7.242260 31 C 14.317995 13.163542 10.968464 10.203218 10.926076 32 H 1.077335 3.125969 4.441443 5.199539 4.728759 33 H 3.142880 1.075933 2.840743 3.308822 3.995760 34 H 4.282108 3.495288 3.790393 2.785244 2.174722 35 H 5.598799 6.358745 6.126811 5.422442 3.867315 36 H 5.844247 5.198172 2.903765 2.187073 2.666866 37 H 9.624070 7.911681 6.513326 5.650287 6.786146 38 H 11.426887 9.846735 8.134374 7.308613 8.355215 39 H 13.573562 12.114417 10.208656 9.407717 10.344273 40 H 12.357071 11.479126 9.141027 8.408393 8.944433 41 H 9.923949 9.025100 6.717568 5.936746 6.512909 42 H 3.739528 3.331359 1.083224 2.176254 2.843717 43 H 4.119796 2.786503 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550703 4.677725 4.974500 4.273516 2.991215 22 C 4.497212 5.667528 6.084633 5.491587 4.283302 23 C 6.433448 7.632067 8.226980 7.791539 6.642432 24 C 6.547997 7.637601 8.002292 7.396746 6.291636 25 C 7.853337 8.855837 9.102863 8.433918 7.407386 26 C 8.964086 10.004525 10.345989 9.747421 8.710725 27 C 10.189047 11.167678 11.419663 10.775178 9.795625 28 C 10.430981 11.308473 11.391169 10.650547 9.754434 29 C 9.500119 10.312212 10.280142 9.467315 8.615190 30 C 8.177335 9.045238 9.079715 8.286937 7.365946 31 C 11.789943 12.620304 12.642757 11.881130 11.038017 32 H 4.729233 4.848763 5.041815 5.011859 4.815543 33 H 4.036449 5.143749 6.065115 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892157 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948716 4.855136 4.842916 3.902199 2.688040 37 H 7.290115 8.496611 9.169827 8.804049 7.668151 38 H 8.999374 10.108097 10.586736 10.078868 8.998284 39 H 11.063582 12.066982 12.379557 11.778187 10.786658 40 H 9.919649 10.634320 10.463404 9.584554 8.825385 41 H 7.519200 8.317536 8.238553 7.371677 6.491837 42 H 4.060299 5.003692 5.087462 4.185638 2.943757 43 H 4.395974 5.619329 6.096596 5.470389 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792431 3.598290 2.551850 1.467538 0.000000 26 C 6.004180 4.716135 3.012332 2.499826 1.397100 27 C 7.200493 5.971300 4.393824 3.765317 2.413226 28 C 7.394433 6.315386 5.204326 4.250429 2.783114 29 C 6.455594 5.537948 4.960781 3.745437 2.413816 30 C 5.092612 4.157582 3.789333 2.470633 1.398124 31 C 8.773063 7.727935 6.606958 5.678413 4.211122 32 H 6.503656 7.732524 9.807535 9.938760 11.272442 33 H 4.631630 5.287276 6.662881 7.261674 8.710587 34 H 3.879965 4.602662 6.243944 6.587560 7.955476 35 H 6.012229 7.084228 9.178126 8.922912 9.965461 36 H 1.080704 2.083065 4.441432 3.854081 4.912416 37 H 4.818310 3.473109 1.077488 2.232654 2.933935 38 H 6.183194 4.826871 2.704195 2.736409 2.159553 39 H 8.131415 6.855858 5.044654 4.638416 3.393148 40 H 6.937094 6.179308 5.903193 4.610612 3.394477 41 H 4.466057 3.771742 4.062182 2.659465 2.142663 42 H 2.683857 3.863077 6.046909 5.865849 7.061310 43 H 2.811375 3.521794 5.224712 5.426340 6.748051 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423533 13.663362 13.857824 12.841817 11.519271 33 H 9.571730 10.922361 11.468959 10.768542 9.397756 34 H 8.950861 10.230308 10.612000 9.794535 8.452738 35 H 11.205047 12.235163 12.155568 11.027883 9.879926 36 H 6.234439 7.305033 7.293900 6.206737 4.909737 37 H 2.874394 4.204696 5.250114 5.291916 4.306344 38 H 1.080104 2.124025 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256098 9.406228 9.520418 8.510185 7.224791 43 H 7.745612 8.999754 9.366540 8.566510 7.241162 31 32 33 34 35 31 C 0.000000 32 H 15.211905 0.000000 33 H 12.888570 4.154640 0.000000 34 H 11.997309 5.009410 3.572254 0.000000 35 H 13.365391 5.625240 7.019789 4.248423 0.000000 36 H 8.610300 6.655278 5.400993 4.512645 5.829792 37 H 6.580143 10.663072 7.284526 6.992196 10.106253 38 H 4.566832 12.441864 9.307474 8.857453 11.472555 39 H 2.665477 14.556780 11.644465 11.036675 13.196284 40 H 2.667042 13.167245 11.389165 10.313651 11.154567 41 H 4.582822 10.756417 8.957263 7.908344 9.025029 42 H 10.843714 4.579111 3.826538 4.525508 6.120839 43 H 10.742675 5.144391 2.779159 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585167 2.201497 0.000000 39 H 8.301856 4.644656 2.446031 0.000000 40 H 6.531427 6.313594 4.946141 4.292323 0.000000 41 H 4.104435 4.788717 4.288762 4.944385 2.472119 42 H 2.671296 7.015215 8.421320 10.333205 8.852946 43 H 3.371086 6.043239 7.693370 9.814029 9.103054 41 42 43 41 H 0.000000 42 H 6.493643 0.000000 43 H 6.735271 1.779717 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): 0.3356622 0.0584122 0.0556086 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 2821.9890633904 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 = 2821.9538732685 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= -0.000061 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 574. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2001 738. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 574. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 1875 1787. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.66D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001229 -0.000000268 -0.000000570 2 9 -0.000001743 0.000002884 0.000000625 3 9 0.000001058 0.000000006 0.000000410 4 8 -0.000001637 0.000000082 -0.000000592 5 1 -0.000001759 0.000000690 -0.000000355 6 7 -0.000002484 -0.000000418 -0.000001130 7 7 -0.000000868 -0.000000652 -0.000000616 8 7 -0.000001232 -0.000000768 -0.000000808 9 7 0.000000602 -0.000000301 0.000000114 10 7 0.000003632 -0.000000760 0.000001053 11 6 -0.000001554 -0.000000435 -0.000000805 12 6 -0.000002153 -0.000000647 -0.000001142 13 6 -0.000000642 -0.000000957 -0.000000692 14 6 -0.000000698 -0.000000038 -0.000000330 15 6 -0.000000483 0.000000704 0.000000166 16 6 -0.000001197 0.000001496 0.000000220 17 6 -0.000001044 0.000002184 0.000000578 18 6 -0.000000156 0.000002190 0.000000919 19 6 0.000000555 0.000001557 0.000000849 20 6 0.000000339 0.000000692 0.000000487 21 6 0.000000030 -0.000000155 -0.000000036 22 6 -0.000000105 -0.000000225 -0.000000116 23 6 -0.000000588 -0.000000373 -0.000000433 24 6 0.000000363 -0.000000368 -0.000000061 25 6 0.000001023 -0.000000467 0.000000182 26 6 0.000000768 -0.000000606 0.000000022 27 6 0.000001422 -0.000000697 0.000000248 28 6 0.000002382 -0.000000617 0.000000652 29 6 0.000002677 -0.000000473 0.000000798 30 6 0.000001995 -0.000000406 0.000000578 31 6 0.000003078 -0.000000698 0.000000873 32 1 -0.000001541 -0.000000279 -0.000000713 33 1 -0.000002629 -0.000000713 -0.000001332 34 1 -0.000001927 0.000001506 -0.000000063 35 1 -0.000000025 0.000002813 0.000001257 36 1 0.000000752 -0.000000210 0.000000199 37 1 -0.000001020 -0.000000429 -0.000000606 38 1 0.000000028 -0.000000647 -0.000000265 39 1 0.000001225 -0.000000788 0.000000116 40 1 0.000003396 -0.000000430 0.000001110 41 1 0.000002199 -0.000000299 0.000000714 42 1 0.000000079 -0.000001188 -0.000000501 43 1 -0.000000890 -0.000001494 -0.000001006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003632 RMS 0.000001161 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 0.000000018 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= -1.77D-11 DEPred=-8.45D-12 R= 2.10D+00 Trust test= 2.10D+00 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00089 0.00346 0.00512 0.00618 0.00961 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01973 0.02088 0.02119 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02326 0.02383 0.02478 0.02504 0.02517 Eigenvalues --- 0.02724 0.02939 0.03939 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07141 0.07338 Eigenvalues --- 0.07947 0.08365 0.09125 0.11870 0.12707 Eigenvalues --- 0.14211 0.15808 0.15870 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16099 Eigenvalues --- 0.16142 0.16756 0.20178 0.21427 0.22088 Eigenvalues --- 0.22718 0.23006 0.23188 0.23739 0.23818 Eigenvalues --- 0.24025 0.24399 0.24804 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33117 0.34248 0.34730 Eigenvalues --- 0.34949 0.35365 0.35519 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38014 0.40979 Eigenvalues --- 0.41089 0.41391 0.42084 0.42497 0.42970 Eigenvalues --- 0.44026 0.45216 0.45580 0.46210 0.46382 Eigenvalues --- 0.46631 0.47178 0.47474 0.47844 0.49753 Eigenvalues --- 0.50297 0.52079 0.52447 0.52611 0.53458 Eigenvalues --- 0.53977 0.54752 0.55082 0.57035 0.57640 Eigenvalues --- 0.60902 0.67164 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-7.71904756D-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= 8.93653451D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004541 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 3.33857 -0.00000 0.00000 -0.00000 -0.00000 3.33857 R2 3.16845 -0.00000 0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 0.00000 0.00000 -0.00000 -0.00000 2.54961 R4 2.60348 0.00000 0.00000 0.00000 0.00000 2.60348 R5 1.82366 -0.00000 0.00000 -0.00000 -0.00000 1.82366 R6 2.66043 0.00000 0.00000 -0.00000 -0.00000 2.66043 R7 2.56481 -0.00000 0.00000 0.00000 0.00000 2.56481 R8 2.49036 -0.00000 0.00000 -0.00000 -0.00000 2.49036 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48893 -0.00000 0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 0.00000 0.00000 0.00000 0.00000 2.53972 R12 2.71945 -0.00000 0.00000 -0.00000 -0.00000 2.71945 R13 2.53348 -0.00000 0.00000 -0.00000 -0.00000 2.53348 R14 2.51833 -0.00000 0.00000 0.00000 0.00000 2.51833 R15 2.19015 -0.00000 0.00000 0.00000 0.00000 2.19015 R16 2.03587 -0.00000 0.00000 -0.00000 -0.00000 2.03587 R17 2.03322 -0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92227 0.00000 0.00000 -0.00000 -0.00000 2.92227 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05588 0.00000 0.00000 -0.00000 -0.00000 2.05588 R21 2.93882 -0.00000 0.00000 -0.00000 -0.00000 2.93882 R22 2.78266 0.00000 0.00000 0.00000 0.00000 2.78266 R23 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R24 2.62786 0.00000 0.00000 0.00000 0.00000 2.62786 R25 2.61310 0.00000 0.00000 -0.00000 -0.00000 2.61310 R26 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R27 2.63003 0.00000 0.00000 0.00000 0.00000 2.63003 R28 2.61775 0.00000 0.00000 0.00000 0.00000 2.61775 R29 2.05252 -0.00000 0.00000 -0.00000 -0.00000 2.05252 R30 2.58171 0.00000 0.00000 0.00000 0.00000 2.58171 R31 2.60113 -0.00000 0.00000 0.00000 0.00000 2.60113 R32 2.04223 -0.00000 0.00000 0.00000 0.00000 2.04223 R33 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R34 2.03616 -0.00000 0.00000 -0.00000 -0.00000 2.03616 R35 2.77325 0.00000 0.00000 0.00000 0.00000 2.77325 R36 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R37 2.64207 0.00000 0.00000 0.00000 0.00000 2.64207 R38 2.61230 0.00000 0.00000 -0.00000 -0.00000 2.61230 R39 2.04110 -0.00000 0.00000 -0.00000 -0.00000 2.04110 R40 2.64058 0.00000 0.00000 -0.00000 -0.00000 2.64058 R41 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R42 2.64229 0.00000 0.00000 0.00000 0.00000 2.64229 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61004 0.00000 0.00000 -0.00000 -0.00000 2.61004 R45 2.04086 0.00000 0.00000 -0.00000 -0.00000 2.04086 R46 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 A1 1.55281 -0.00000 0.00000 0.00000 0.00000 1.55281 A2 1.90712 0.00000 0.00000 0.00000 0.00000 1.90712 A3 1.78887 -0.00000 0.00000 -0.00000 -0.00000 1.78887 A4 1.78510 0.00000 0.00000 0.00000 0.00000 1.78510 A5 1.91589 -0.00000 0.00000 -0.00000 -0.00000 1.91589 A6 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A7 2.25339 0.00000 0.00000 0.00000 0.00000 2.25339 A8 1.95723 -0.00000 0.00000 0.00000 0.00000 1.95723 A9 2.01034 -0.00000 0.00000 -0.00000 -0.00000 2.01034 A10 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 -0.00000 0.00000 -0.00000 -0.00000 2.12192 A12 1.92446 0.00000 0.00000 0.00000 0.00000 1.92446 A13 2.21970 -0.00000 0.00000 -0.00000 -0.00000 2.21970 A14 2.13902 -0.00000 0.00000 0.00000 0.00000 2.13902 A15 1.92989 0.00000 0.00000 -0.00000 -0.00000 1.92989 A16 1.87877 -0.00000 0.00000 0.00000 0.00000 1.87877 A17 1.91740 0.00000 0.00000 0.00000 0.00000 1.91740 A18 1.92798 -0.00000 0.00000 0.00000 0.00000 1.92798 A19 1.88826 -0.00000 0.00000 -0.00000 -0.00000 1.88826 A20 1.92181 -0.00000 0.00000 -0.00000 -0.00000 1.92181 A21 1.83125 0.00000 0.00000 -0.00000 -0.00000 1.83125 A22 1.95281 -0.00000 0.00000 -0.00000 -0.00000 1.95281 A23 1.95658 -0.00000 0.00000 0.00000 0.00000 1.95658 A24 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A25 1.94803 0.00000 0.00000 0.00000 0.00000 1.94803 A26 1.85764 -0.00000 0.00000 -0.00000 -0.00000 1.85764 A27 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A28 2.12566 0.00000 0.00000 0.00000 0.00000 2.12566 A29 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 A30 2.06487 0.00000 0.00000 -0.00000 -0.00000 2.06487 A31 2.13967 -0.00000 0.00000 0.00000 0.00000 2.13967 A32 2.07712 -0.00000 0.00000 0.00000 0.00000 2.07712 A33 2.06157 -0.00000 0.00000 0.00000 0.00000 2.06157 A34 2.08879 0.00000 0.00000 0.00000 0.00000 2.08879 A35 2.13195 0.00000 0.00000 -0.00000 -0.00000 2.13195 A36 2.08780 0.00000 0.00000 0.00000 0.00000 2.08780 A37 2.05453 -0.00000 0.00000 -0.00000 -0.00000 2.05453 A38 2.14004 -0.00000 0.00000 -0.00000 -0.00000 2.14004 A39 2.05210 -0.00000 0.00000 -0.00000 -0.00000 2.05210 A40 2.03362 0.00000 0.00000 -0.00000 -0.00000 2.03362 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.16342 0.00000 0.00000 0.00000 0.00000 2.16342 A43 2.22609 -0.00000 0.00000 -0.00000 -0.00000 2.22609 A44 2.04278 0.00000 0.00000 -0.00000 -0.00000 2.04278 A45 2.01429 0.00000 0.00000 0.00000 0.00000 2.01429 A46 1.96825 0.00000 0.00000 -0.00000 -0.00000 1.96825 A47 2.19335 0.00000 0.00000 0.00000 0.00000 2.19335 A48 2.12024 -0.00000 0.00000 0.00000 0.00000 2.12024 A49 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A50 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10017 A51 2.22961 0.00000 0.00000 0.00000 0.00000 2.22961 A52 1.99306 -0.00000 0.00000 -0.00000 -0.00000 1.99306 A53 2.10157 -0.00000 0.00000 -0.00000 -0.00000 2.10157 A54 2.18851 0.00000 0.00000 0.00000 0.00000 2.18851 A55 2.12087 0.00000 0.00000 0.00000 0.00000 2.12087 A56 2.07865 -0.00000 0.00000 -0.00000 -0.00000 2.07865 A57 2.08366 -0.00000 0.00000 -0.00000 -0.00000 2.08366 A58 2.10324 0.00000 0.00000 0.00000 0.00000 2.10324 A59 2.10828 0.00000 0.00000 0.00000 0.00000 2.10828 A60 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07165 A61 2.08848 0.00000 0.00000 0.00000 0.00000 2.08848 A62 2.09983 -0.00000 0.00000 -0.00000 -0.00000 2.09983 A63 2.09488 -0.00000 0.00000 0.00000 0.00000 2.09488 A64 2.09907 -0.00000 0.00000 -0.00000 -0.00000 2.09907 A65 2.09150 0.00000 0.00000 0.00000 0.00000 2.09150 A66 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A67 2.08761 -0.00000 0.00000 0.00000 0.00000 2.08761 A68 2.09416 0.00000 0.00000 -0.00000 -0.00000 2.09416 A69 2.10141 -0.00000 0.00000 0.00000 0.00000 2.10141 A70 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A71 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A73 3.14200 0.00000 0.00000 -0.00000 -0.00000 3.14200 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00594 0.00000 0.00000 0.00000 0.00000 -0.00594 D2 3.08046 0.00000 0.00000 0.00000 0.00000 3.08046 D3 0.00231 -0.00000 0.00000 0.00000 0.00000 0.00231 D4 3.13792 -0.00000 0.00000 0.00001 0.00001 3.13793 D5 -2.84931 -0.00000 0.00000 -0.00000 -0.00000 -2.84932 D6 -0.76889 0.00000 0.00000 -0.00000 -0.00000 -0.76889 D7 1.31659 -0.00000 0.00000 -0.00000 -0.00000 1.31659 D8 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00314 D9 3.13666 0.00000 0.00000 0.00000 0.00000 3.13666 D10 -0.01124 0.00000 0.00000 0.00000 0.00000 -0.01124 D11 3.13337 0.00000 0.00000 0.00000 0.00000 3.13337 D12 -0.01275 -0.00000 0.00000 -0.00000 -0.00000 -0.01275 D13 -3.04142 -0.00000 0.00000 0.00000 0.00000 -3.04142 D14 0.00595 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12773 -0.00000 0.00000 -0.00000 -0.00000 -3.12773 D16 0.01589 -0.00000 0.00000 -0.00000 -0.00000 0.01588 D17 -3.12856 -0.00000 0.00000 -0.00000 -0.00000 -3.12856 D18 3.03233 -0.00000 0.00000 -0.00000 -0.00000 3.03232 D19 -0.11212 -0.00000 0.00000 -0.00000 -0.00000 -0.11212 D20 1.76021 -0.00000 0.00000 -0.00000 -0.00000 1.76021 D21 -0.34728 -0.00000 0.00000 -0.00000 -0.00000 -0.34729 D22 -2.43999 -0.00000 0.00000 -0.00000 -0.00000 -2.43999 D23 -1.24429 -0.00000 0.00000 -0.00000 -0.00000 -1.24429 D24 2.93140 -0.00000 0.00000 -0.00000 -0.00000 2.93140 D25 0.83870 -0.00000 0.00000 -0.00000 -0.00000 0.83869 D26 0.00804 -0.00000 0.00000 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D45 0.10711 -0.00000 0.00000 -0.00000 -0.00000 0.10710 D46 -3.02570 -0.00000 0.00000 -0.00000 -0.00000 -3.02571 D47 -1.94156 -0.00000 0.00000 -0.00000 -0.00000 -1.94156 D48 1.20882 -0.00000 0.00000 -0.00000 -0.00000 1.20882 D49 2.24751 -0.00000 0.00000 -0.00000 -0.00000 2.24751 D50 -0.88530 -0.00000 0.00000 -0.00000 -0.00000 -0.88530 D51 -3.08673 -0.00000 0.00000 -0.00000 -0.00000 -3.08673 D52 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D53 -0.02846 -0.00000 0.00000 0.00000 0.00000 -0.02846 D54 3.05321 0.00000 0.00000 0.00000 0.00000 3.05321 D55 0.03888 0.00000 0.00000 0.00000 0.00000 0.03888 D56 3.13427 0.00000 0.00000 0.00000 0.00000 3.13427 D57 -3.01772 0.00000 0.00000 0.00000 0.00000 -3.01772 D58 0.07767 -0.00000 0.00000 0.00000 0.00000 0.07767 D59 3.13592 0.00000 0.00000 0.00000 0.00000 3.13592 D60 -0.05089 0.00000 0.00000 -0.00000 -0.00000 -0.05089 D61 0.05206 -0.00000 0.00000 -0.00000 -0.00000 0.05206 D62 -3.13475 -0.00000 0.00000 -0.00000 -0.00000 -3.13475 D63 -3.10158 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0.00000 -0.00008 -0.00008 0.06306 D82 -3.07741 -0.00000 0.00000 -0.00007 -0.00007 -3.07748 D83 -3.13849 0.00000 0.00000 0.00000 0.00000 -3.13849 D84 0.00762 -0.00000 0.00000 -0.00000 -0.00000 0.00761 D85 0.00205 0.00000 0.00000 -0.00000 -0.00000 0.00205 D86 -3.13503 -0.00000 0.00000 -0.00001 -0.00001 -3.13504 D87 3.13865 0.00000 0.00000 -0.00000 -0.00000 3.13865 D88 -0.00152 -0.00000 0.00000 -0.00000 -0.00000 -0.00152 D89 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D90 3.14110 -0.00000 0.00000 0.00000 0.00000 3.14110 D91 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13654 0.00000 0.00000 0.00001 0.00001 3.13655 D94 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00379 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14090 0.00000 0.00000 -0.00000 -0.00000 3.14090 D97 3.13939 0.00000 0.00000 0.00000 0.00000 3.13939 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00193 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D106 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000280 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.072943D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233003 5.345030 7.761935 2 9 0 -0.190512 7.364939 1.404127 3 9 0 2.984912 10.101591 4.850505 4 8 0 2.750465 5.900376 5.089311 5 1 0 1.807526 5.708599 5.015882 6 7 0 4.881590 6.221715 1.538577 7 7 0 4.823718 8.230837 2.567272 8 7 0 4.701908 7.230234 3.467400 9 7 0 1.897492 7.717777 8.766772 10 7 0 -0.126132 9.166922 15.928866 11 6 0 4.932420 7.573728 1.431007 12 6 0 4.726905 6.044488 2.835253 13 6 0 4.432870 7.515273 4.852066 14 6 0 2.936216 7.293473 5.171724 15 6 0 2.054723 8.057727 4.143426 16 6 0 1.276308 7.346424 3.231462 17 6 0 0.556274 8.057432 2.289053 18 6 0 0.540314 9.448874 2.264300 19 6 0 1.343747 10.158555 3.141666 20 6 0 2.091763 9.443496 4.033642 21 6 0 2.580971 7.822247 6.499324 22 6 0 2.227458 7.106035 7.620357 23 6 0 1.797242 5.503446 9.373222 24 6 0 1.660105 6.849269 9.749259 25 6 0 1.279791 7.324116 11.084756 26 6 0 1.086416 6.437878 12.147336 27 6 0 0.724743 6.907746 13.396079 28 6 0 0.552444 8.280028 13.595318 29 6 0 0.745457 9.175297 12.538759 30 6 0 1.106561 8.695448 11.294977 31 6 0 0.178038 8.769365 14.883564 32 1 0 5.059798 8.087041 0.492426 33 1 0 4.632999 5.108158 3.356885 34 1 0 1.257852 6.267779 3.199763 35 1 0 -0.142565 9.934008 1.572896 36 1 0 2.587619 8.896364 6.618275 37 1 0 1.651106 4.629204 9.985860 38 1 0 1.219994 5.374651 12.011946 39 1 0 0.576666 6.220008 14.215253 40 1 0 0.611411 10.235041 12.697907 41 1 0 1.257415 9.376964 10.471306 42 1 0 4.710496 8.546202 5.035049 43 1 0 5.017474 6.852218 5.486240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097547 0.000000 3 F 5.627315 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802503 4.447515 4.551040 0.965040 0.000000 6 N 6.820101 5.201082 5.442398 4.153633 4.669562 7 N 6.482607 5.219692 3.477654 4.011247 4.631931 8 N 5.300237 5.311404 3.620186 2.864829 3.618095 9 N 2.598499 7.661122 4.711921 4.189777 4.256062 10 N 9.320469 14.636233 11.544794 11.680800 11.610007 11 C 7.234265 5.127255 4.677162 4.576485 5.108325 12 C 5.566056 5.288923 4.853439 3.001310 3.659335 13 C 4.244609 5.769449 2.964056 2.344071 3.191134 14 C 3.316644 4.896562 2.826851 1.407840 1.951935 15 C 4.525938 3.608988 2.354272 2.456200 2.518072 16 C 5.044406 2.343300 3.623751 2.777732 2.479681 17 C 6.334113 1.349196 4.078959 4.160386 3.810281 18 C 7.066168 2.369977 3.618087 5.045522 4.813179 19 C 6.731098 3.630053 2.369978 4.889199 4.850761 20 C 5.542341 4.055062 1.377705 3.755267 3.872343 21 C 2.802119 5.818185 2.842039 2.389656 2.695612 22 C 1.766696 6.674962 4.149599 2.851902 2.985375 23 C 1.676672 8.421567 6.558084 4.406595 4.362179 24 C 2.557422 8.563407 6.027480 4.878976 4.871111 25 C 3.983282 9.791733 7.034749 6.335241 6.302351 26 C 4.662695 10.858477 8.382770 7.271430 7.204824 27 C 6.038255 12.035516 9.398716 8.609341 8.534523 28 C 6.742912 12.248041 9.257794 9.101989 9.044015 29 C 6.300936 11.319605 8.061168 8.380898 8.351028 30 C 4.997655 10.063874 6.858328 7.001795 6.988537 31 C 8.164960 13.557414 10.503126 10.525013 10.459191 32 H 8.267717 5.377582 5.230336 5.589801 6.057715 33 H 5.022006 5.672089 5.466395 2.678216 3.331081 34 H 4.755606 2.554570 4.517278 2.435830 1.978158 35 H 8.062645 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103328 2.176103 3.367521 3.652130 37 H 2.407666 9.193582 7.622200 5.176936 5.088246 38 H 4.369172 10.884696 8.760430 7.109262 7.028630 39 H 6.719700 12.885045 10.419446 9.386714 9.295429 40 H 7.134816 11.680327 8.199576 9.014190 8.996271 41 H 4.954691 9.399918 5.924756 6.578886 6.597058 42 H 4.880716 6.212798 2.330436 3.293185 4.059507 43 H 3.899190 6.636991 3.885087 2.490560 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961774 6.874577 6.015462 0.000000 10 N 15.518761 14.279686 13.503660 7.582260 0.000000 11 C 1.357237 1.317083 2.077985 7.940087 15.437458 12 C 1.317841 2.204837 1.343961 6.781474 14.308888 13 C 3.585227 2.425917 1.439071 4.668412 12.091647 14 C 4.258275 3.350296 2.454870 3.766078 11.340365 15 C 4.259971 3.190855 2.854705 4.638493 12.036737 16 C 4.138706 3.715837 3.435680 5.582421 12.903686 17 C 4.758301 4.280018 4.388512 6.623826 13.701866 18 C 5.457830 4.463514 4.867102 6.864457 13.683713 19 C 5.530365 4.019481 4.467484 6.156772 12.909545 20 C 4.938457 3.329318 3.468719 5.041663 12.103384 21 C 5.697680 4.545095 3.747187 2.370522 9.902162 22 C 6.694362 5.791321 4.835843 1.340661 8.877948 23 C 8.450489 7.932160 6.804234 2.298064 7.752219 24 C 8.842347 7.968570 6.989953 1.332645 6.837375 25 C 10.262445 9.269794 8.351275 2.430962 5.370098 26 C 11.269243 10.438378 9.436148 3.704619 4.818498 27 C 12.583735 11.653979 10.700491 4.843757 3.498982 28 C 12.974713 11.826411 10.995219 5.043822 2.586985 29 C 12.117559 10.814562 10.085946 4.204692 3.500366 30 C 10.749769 9.497681 8.737524 2.823691 4.818168 31 C 14.377156 13.174346 12.375909 6.440304 1.158976 32 H 2.146073 2.093179 3.116517 8.865739 16.320039 33 H 2.146638 3.226606 2.126069 6.599999 14.041994 34 H 3.986620 4.119349 3.586010 5.788196 13.128233 35 H 6.246953 5.343551 5.862461 7.799061 14.376458 36 H 6.182182 4.674792 4.144178 2.545856 9.701791 37 H 9.183067 8.835874 7.652651 3.329590 7.685622 38 H 11.127276 10.504593 9.411491 4.059606 5.615660 39 H 13.387700 12.560109 11.556579 5.802917 3.480617 40 H 12.604439 11.153032 10.533911 4.841947 3.481945 41 H 10.143169 8.746763 8.094916 2.463338 5.634117 42 H 4.202122 2.490421 2.046795 4.746054 11.935389 43 H 4.000006 3.233961 2.078026 4.609270 11.868570 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513405 0.000000 14 C 4.249275 3.197754 1.546399 0.000000 15 C 3.984044 3.592354 2.540081 1.555157 0.000000 16 C 4.081722 3.709264 3.552288 2.553961 1.394116 17 C 4.485629 4.663094 4.678778 3.815436 2.384124 18 C 4.847798 5.426175 5.058393 4.340417 2.785649 19 C 4.741968 5.335279 4.410792 3.855618 2.433616 20 C 4.282414 4.464680 3.141439 2.575060 1.390604 21 C 5.592755 4.603355 2.497443 1.472522 2.425416 22 C 6.770790 5.501940 3.562970 2.556026 3.608962 23 C 8.786022 7.184754 5.606678 4.706807 5.825926 24 C 8.968066 7.606341 5.666947 4.772798 5.748171 25 C 10.324672 9.031852 6.987479 6.140734 7.022875 26 C 11.442098 10.006139 8.098179 7.267252 8.223388 27 C 12.700828 11.326676 9.333781 8.525222 9.418222 28 C 12.948108 11.755968 9.596198 8.809801 9.573115 29 C 11.978223 10.945863 8.685502 7.912893 8.569992 30 C 10.639236 9.576085 7.346308 6.542736 7.242264 31 C 14.317996 13.163547 10.968469 10.203217 10.926068 32 H 1.077335 3.125969 4.441443 5.199537 4.728756 33 H 3.142880 1.075933 2.840743 3.308824 3.995762 34 H 4.282108 3.495290 3.790393 2.785244 2.174722 35 H 5.598796 6.358746 6.126812 5.422442 3.867315 36 H 5.844245 5.198172 2.903766 2.187073 2.666865 37 H 9.624071 7.911684 6.513329 5.650286 6.786141 38 H 11.426912 9.846766 8.134416 7.308620 8.355195 39 H 13.573581 12.114442 10.208688 9.407721 10.344253 40 H 12.357052 11.479111 9.141002 8.408387 8.944440 41 H 9.923927 9.025080 6.717534 5.936739 6.512922 42 H 3.739528 3.331358 1.083224 2.176254 2.843718 43 H 4.119797 2.786502 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550701 4.677723 4.974498 4.273514 2.991214 22 C 4.497207 5.667523 6.084628 5.491584 4.283300 23 C 6.433441 7.632057 8.226971 7.791533 6.642428 24 C 6.547988 7.637590 8.002281 7.396739 6.291632 25 C 7.853327 8.855824 9.102850 8.433908 7.407380 26 C 8.964058 10.004487 10.345953 9.747397 8.710712 27 C 10.189019 11.167641 11.419626 10.775153 9.795612 28 C 10.430969 11.308457 11.391152 10.650534 9.754426 29 C 9.500124 10.312220 10.280148 9.467317 8.615189 30 C 8.177344 9.045250 9.079726 8.286942 7.365948 31 C 11.789930 12.620287 12.642738 11.881115 11.038008 32 H 4.729231 4.848760 5.041811 5.011854 4.815538 33 H 4.036452 5.143751 6.065116 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948715 4.855135 4.842915 3.902198 2.688039 37 H 7.290107 8.496602 9.169819 8.804043 7.668148 38 H 8.999332 10.108041 10.586684 10.078835 8.998268 39 H 11.063544 12.066930 12.379507 11.778154 10.786641 40 H 9.919667 10.634344 10.463426 9.584566 8.825389 41 H 7.519228 8.317573 8.238589 7.371699 6.491847 42 H 4.060300 5.003694 5.087464 4.185640 2.943759 43 H 4.395974 5.619329 6.096597 5.470390 4.169479 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515219 2.218117 1.404084 0.000000 25 C 4.792430 3.598290 2.551852 1.467539 0.000000 26 C 6.004183 4.716137 3.012333 2.499827 1.397100 27 C 7.200495 5.971302 4.393825 3.765318 2.413226 28 C 7.394432 6.315386 5.204328 4.250430 2.783114 29 C 6.455589 5.537946 4.960783 3.745437 2.413816 30 C 5.092608 4.157580 3.789335 2.470634 1.398124 31 C 8.773062 7.727935 6.606961 5.678414 4.211123 32 H 6.503654 7.732524 9.807536 9.938760 11.272442 33 H 4.631632 5.287280 6.662888 7.261681 8.710594 34 H 3.879963 4.602657 6.243936 6.587552 7.955466 35 H 6.012227 7.084223 9.178116 8.922900 9.965445 36 H 1.080704 2.083065 4.441433 3.854082 4.912416 37 H 4.818309 3.473108 1.077488 2.232655 2.933939 38 H 6.183202 4.826876 2.704195 2.736411 2.159554 39 H 8.131419 6.855860 5.044655 4.638417 3.393149 40 H 6.937087 6.179304 5.903196 4.610612 3.394477 41 H 4.466048 3.771738 4.062185 2.659465 2.142663 42 H 2.683857 3.863079 6.046913 5.865855 7.061316 43 H 2.811377 3.521799 5.224720 5.426349 6.748062 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785012 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423543 13.663371 13.857823 12.841806 11.519260 33 H 9.571752 10.922381 11.468967 10.768538 9.397750 34 H 8.950831 10.230280 10.611989 9.794541 8.452748 35 H 11.205003 12.235119 12.155547 11.027890 9.879939 36 H 6.234443 7.305036 7.293898 6.206730 4.909730 37 H 2.874396 4.204700 5.250120 5.291924 4.306350 38 H 1.080104 2.124024 3.375485 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387705 3.864593 3.385219 2.139423 1.079656 42 H 8.256126 9.406253 9.520423 8.510168 7.224771 43 H 7.745650 8.999788 9.366551 8.566496 7.241143 31 32 33 34 35 31 C 0.000000 32 H 15.211904 0.000000 33 H 12.888578 4.154640 0.000000 34 H 11.997297 5.009410 3.572258 0.000000 35 H 13.365368 5.625236 7.019790 4.248423 0.000000 36 H 8.610298 6.655275 5.400995 4.512644 5.829790 37 H 6.580150 10.663072 7.284531 6.992187 10.106243 38 H 4.566831 12.441885 9.307508 8.857408 11.472492 39 H 2.665477 14.556795 11.644493 11.036635 13.196222 40 H 2.667042 13.167225 11.389153 10.313670 11.154594 41 H 4.582822 10.756396 8.957246 7.908373 9.025072 42 H 10.843719 4.579112 3.826537 4.525510 6.120842 43 H 10.742686 5.144391 2.779158 4.438953 7.172008 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585177 2.201494 0.000000 39 H 8.301861 4.644658 2.446030 0.000000 40 H 6.531416 6.313602 4.946140 4.292323 0.000000 41 H 4.104421 4.788724 4.288762 4.944385 2.472119 42 H 2.671296 7.015217 8.421368 10.333242 8.852914 43 H 3.371087 6.043244 7.693432 9.814079 9.103023 41 42 43 41 H 0.000000 42 H 6.493599 0.000000 43 H 6.735226 1.779717 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): 0.3356618 0.0584122 0.0556087 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 2821.9893140758 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 = 2821.9541239508 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= 0.000069 -0.000038 0.000020 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2171. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2638 617. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2171. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2903 1778. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.69D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001176 -0.000000246 -0.000000585 2 9 -0.000001737 0.000002897 0.000000628 3 9 0.000000993 -0.000000050 0.000000357 4 8 -0.000001600 0.000000062 -0.000000587 5 1 -0.000001771 0.000000713 -0.000000374 6 7 -0.000002390 -0.000000429 -0.000001124 7 7 -0.000000816 -0.000000629 -0.000000607 8 7 -0.000001226 -0.000000808 -0.000000843 9 7 0.000000643 -0.000000278 0.000000107 10 7 0.000003638 -0.000000761 0.000001056 11 6 -0.000001646 -0.000000424 -0.000000807 12 6 -0.000002212 -0.000000645 -0.000001111 13 6 -0.000000646 -0.000000956 -0.000000657 14 6 -0.000000691 -0.000000104 -0.000000262 15 6 -0.000000516 0.000000820 0.000000127 16 6 -0.000001252 0.000001478 0.000000170 17 6 -0.000001028 0.000002189 0.000000586 18 6 -0.000000130 0.000002218 0.000000946 19 6 0.000000588 0.000001366 0.000000907 20 6 0.000000398 0.000000839 0.000000478 21 6 0.000000034 -0.000000182 -0.000000092 22 6 -0.000000108 -0.000000208 -0.000000164 23 6 -0.000000688 -0.000000375 -0.000000388 24 6 0.000000324 -0.000000393 -0.000000013 25 6 0.000001057 -0.000000465 0.000000200 26 6 0.000000781 -0.000000600 0.000000026 27 6 0.000001460 -0.000000671 0.000000246 28 6 0.000002389 -0.000000624 0.000000616 29 6 0.000002636 -0.000000486 0.000000807 30 6 0.000001978 -0.000000410 0.000000584 31 6 0.000003066 -0.000000690 0.000000879 32 1 -0.000001533 -0.000000279 -0.000000718 33 1 -0.000002640 -0.000000716 -0.000001332 34 1 -0.000001932 0.000001508 -0.000000069 35 1 -0.000000035 0.000002822 0.000001244 36 1 0.000000771 -0.000000192 0.000000205 37 1 -0.000001026 -0.000000436 -0.000000566 38 1 0.000000067 -0.000000668 -0.000000288 39 1 0.000001239 -0.000000789 0.000000126 40 1 0.000003380 -0.000000438 0.000001106 41 1 0.000002176 -0.000000298 0.000000699 42 1 0.000000072 -0.000001174 -0.000000500 43 1 -0.000000888 -0.000001489 -0.000001015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003638 RMS 0.000001160 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 0.000000021 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= 2.36D-11 DEPred=-1.07D-11 R=-2.20D+00 Trust test=-2.20D+00 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00089 0.00346 0.00512 0.00618 0.00961 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01973 0.02088 0.02119 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02326 0.02383 0.02478 0.02504 0.02517 Eigenvalues --- 0.02724 0.02939 0.03939 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07141 0.07338 Eigenvalues --- 0.07947 0.08365 0.09125 0.11870 0.12707 Eigenvalues --- 0.14211 0.15808 0.15870 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16099 Eigenvalues --- 0.16142 0.16756 0.20178 0.21427 0.22088 Eigenvalues --- 0.22718 0.23006 0.23188 0.23739 0.23818 Eigenvalues --- 0.24025 0.24399 0.24804 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33117 0.34248 0.34730 Eigenvalues --- 0.34949 0.35365 0.35519 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38014 0.40979 Eigenvalues --- 0.41089 0.41391 0.42084 0.42497 0.42970 Eigenvalues --- 0.44026 0.45216 0.45580 0.46210 0.46382 Eigenvalues --- 0.46631 0.47178 0.47474 0.47844 0.49753 Eigenvalues --- 0.50297 0.52079 0.52447 0.52611 0.53458 Eigenvalues --- 0.53977 0.54752 0.55082 0.57035 0.57640 Eigenvalues --- 0.60902 0.67164 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-9.91627824D-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: 0.46880 0.53120 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002413 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 3.33857 0.00000 0.00000 0.00000 0.00000 3.33857 R2 3.16845 0.00000 0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 -0.00000 0.00000 0.00000 0.00000 2.54961 R4 2.60348 -0.00000 -0.00000 -0.00000 -0.00000 2.60348 R5 1.82366 0.00000 0.00000 -0.00000 0.00000 1.82366 R6 2.66043 -0.00000 0.00000 -0.00000 0.00000 2.66043 R7 2.56481 0.00000 -0.00000 0.00000 -0.00000 2.56481 R8 2.49036 0.00000 0.00000 -0.00000 0.00000 2.49036 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48893 0.00000 0.00000 -0.00000 0.00000 2.48893 R11 2.53972 -0.00000 -0.00000 0.00000 -0.00000 2.53972 R12 2.71945 0.00000 0.00000 0.00000 0.00000 2.71945 R13 2.53348 0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.51833 0.00000 -0.00000 -0.00000 -0.00000 2.51833 R15 2.19015 -0.00000 -0.00000 -0.00000 -0.00000 2.19015 R16 2.03587 0.00000 0.00000 -0.00000 0.00000 2.03587 R17 2.03322 0.00000 -0.00000 -0.00000 -0.00000 2.03322 R18 2.92227 -0.00000 0.00000 0.00000 0.00000 2.92227 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05588 -0.00000 0.00000 0.00000 0.00000 2.05588 R21 2.93882 0.00000 0.00000 0.00000 0.00000 2.93882 R22 2.78266 -0.00000 -0.00000 0.00000 -0.00000 2.78266 R23 2.63450 0.00000 -0.00000 0.00000 -0.00000 2.63450 R24 2.62786 -0.00000 -0.00000 -0.00000 -0.00000 2.62786 R25 2.61310 -0.00000 0.00000 0.00000 0.00000 2.61310 R26 2.03952 -0.00000 -0.00000 0.00000 -0.00000 2.03952 R27 2.63003 -0.00000 -0.00000 0.00000 -0.00000 2.63003 R28 2.61775 -0.00000 -0.00000 0.00000 -0.00000 2.61775 R29 2.05252 0.00000 0.00000 0.00000 0.00000 2.05252 R30 2.58171 -0.00000 -0.00000 0.00000 -0.00000 2.58171 R31 2.60113 0.00000 -0.00000 -0.00000 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-0.00380 D95 -0.00096 -0.00000 -0.00000 0.00000 -0.00000 -0.00096 D96 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D97 3.13939 -0.00000 -0.00000 -0.00000 -0.00000 3.13939 D98 -0.00193 -0.00000 -0.00000 0.00000 -0.00000 -0.00193 D99 0.00110 -0.00000 -0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 -0.00000 0.00000 -0.00000 -3.14121 D101 -3.14076 -0.00000 -0.00000 -0.00000 -0.00000 -3.14077 D102 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14053 0.00000 0.00000 -0.00000 0.00000 -3.14053 D106 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 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=-9.890781D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232988 5.345030 7.761932 2 9 0 -0.190507 7.364957 1.404118 3 9 0 2.984921 10.101591 4.850508 4 8 0 2.750453 5.900376 5.089308 5 1 0 1.807514 5.708604 5.015877 6 7 0 4.881589 6.221706 1.538580 7 7 0 4.823725 8.230828 2.567277 8 7 0 4.701906 7.230225 3.467404 9 7 0 1.897488 7.717778 8.766771 10 7 0 -0.126121 9.166919 15.928871 11 6 0 4.932426 7.573718 1.431011 12 6 0 4.726899 6.044479 2.835256 13 6 0 4.432866 7.515266 4.852069 14 6 0 2.936210 7.293472 5.171724 15 6 0 2.054724 8.057731 4.143423 16 6 0 1.276309 7.346433 3.231456 17 6 0 0.556280 8.057445 2.289046 18 6 0 0.540327 9.448888 2.264294 19 6 0 1.343761 10.158564 3.141664 20 6 0 2.091771 9.443500 4.033641 21 6 0 2.580967 7.822247 6.499323 22 6 0 2.227450 7.106036 7.620355 23 6 0 1.797229 5.503446 9.373219 24 6 0 1.660099 6.849269 9.749259 25 6 0 1.279789 7.324117 11.084756 26 6 0 1.086457 6.437881 12.147346 27 6 0 0.724787 6.907748 13.396091 28 6 0 0.552448 8.280026 13.595321 29 6 0 0.745417 9.175293 12.538751 30 6 0 1.106519 8.695444 11.294968 31 6 0 0.178046 8.769363 14.883568 32 1 0 5.059811 8.087032 0.492431 33 1 0 4.632986 5.108150 3.356888 34 1 0 1.257847 6.267788 3.199757 35 1 0 -0.142547 9.934025 1.572889 36 1 0 2.587619 8.896363 6.618275 37 1 0 1.651087 4.629205 9.985857 38 1 0 1.220070 5.374658 12.011964 39 1 0 0.576745 6.220012 14.215273 40 1 0 0.611340 10.235034 12.697892 41 1 0 1.257340 9.376959 10.471289 42 1 0 4.710497 8.546193 5.035052 43 1 0 5.017466 6.852207 5.486244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097551 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802505 4.447515 4.551040 0.965040 0.000000 6 N 6.820099 5.201082 5.442400 4.153633 4.669561 7 N 6.482607 5.219692 3.477657 4.011247 4.631931 8 N 5.300235 5.311403 3.620187 2.864829 3.618095 9 N 2.598499 7.661127 4.711920 4.189777 4.256064 10 N 9.320468 14.636245 11.544796 11.680800 11.610010 11 C 7.234264 5.127255 4.677165 4.576486 5.108326 12 C 5.566054 5.288922 4.853440 3.001309 3.659335 13 C 4.244608 5.769448 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407840 1.951935 15 C 4.525940 3.608988 2.354272 2.456200 2.518072 16 C 5.044409 2.343300 3.623751 2.777732 2.479681 17 C 6.334116 1.349196 4.078959 4.160386 3.810282 18 C 7.066171 2.369977 3.618088 5.045523 4.813179 19 C 6.731100 3.630053 2.369978 4.889199 4.850761 20 C 5.542342 4.055062 1.377705 3.755267 3.872343 21 C 2.802119 5.818187 2.842038 2.389656 2.695613 22 C 1.766696 6.674965 4.149599 2.851902 2.985376 23 C 1.676672 8.421573 6.558084 4.406595 4.362182 24 C 2.557422 8.563413 6.027479 4.878976 4.871114 25 C 3.983282 9.791741 7.034749 6.335241 6.302354 26 C 4.662694 10.858502 8.382767 7.271430 7.204833 27 C 6.038254 12.035540 9.398714 8.609341 8.534532 28 C 6.742911 12.248051 9.257796 9.101989 9.044018 29 C 6.300935 11.319599 8.061172 8.380897 8.351025 30 C 4.997655 10.063865 6.858331 7.001795 6.988533 31 C 8.164959 13.557425 10.503128 10.525013 10.459194 32 H 8.267717 5.377583 5.230339 5.589801 6.057715 33 H 5.022003 5.672087 5.466395 2.678215 3.331079 34 H 4.755609 2.554570 4.517278 2.435830 1.978158 35 H 8.062648 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103329 2.176103 3.367520 3.652130 37 H 2.407666 9.193588 7.622200 5.176936 5.088249 38 H 4.369171 10.884733 8.760425 7.109262 7.028644 39 H 6.719699 12.885080 10.419443 9.386715 9.295441 40 H 7.134815 11.680310 8.199582 9.014190 8.996264 41 H 4.954690 9.399894 5.924762 6.578885 6.597048 42 H 4.880714 6.212797 2.330436 3.293185 4.059507 43 H 3.899187 6.636991 3.885086 2.490561 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961773 6.874577 6.015460 0.000000 10 N 15.518759 14.279686 13.503658 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781472 14.308885 13 C 3.585227 2.425917 1.439071 4.668410 12.091645 14 C 4.258276 3.350297 2.454870 3.766078 11.340365 15 C 4.259972 3.190857 2.854705 4.638495 12.036742 16 C 4.138706 3.715838 3.435679 5.582425 12.903693 17 C 4.758302 4.280018 4.388512 6.623831 13.701876 18 C 5.457831 4.463515 4.867101 6.864461 13.683724 19 C 5.530367 4.019482 4.467484 6.156775 12.909553 20 C 4.938458 3.329320 3.468720 5.041665 12.103389 21 C 5.697680 4.545095 3.747187 2.370522 9.902163 22 C 6.694362 5.791321 4.835842 1.340661 8.877948 23 C 8.450487 7.932158 6.804232 2.298064 7.752218 24 C 8.842345 7.968569 6.989951 1.332645 6.837375 25 C 10.262443 9.269793 8.351273 2.430962 5.370098 26 C 11.269236 10.438370 9.436137 3.704618 4.818498 27 C 12.583728 11.653971 10.700481 4.843757 3.498982 28 C 12.974711 11.826410 10.995216 5.043823 2.586985 29 C 12.117563 10.814569 10.085952 4.204693 3.500366 30 C 10.749773 9.497688 8.737530 2.823693 4.818168 31 C 14.377155 13.174346 12.375907 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865739 16.320040 33 H 2.146638 3.226606 2.126069 6.599996 14.041989 34 H 3.986620 4.119349 3.586009 5.788200 13.128239 35 H 6.246954 5.343552 5.862461 7.799066 14.376471 36 H 6.182183 4.674793 4.144178 2.545855 9.701793 37 H 9.183065 8.835873 7.652649 3.329590 7.685618 38 H 11.127263 10.504577 9.411473 4.059604 5.615660 39 H 13.387689 12.560097 11.556565 5.802917 3.480617 40 H 12.604446 11.153045 10.533923 4.841949 3.481945 41 H 10.143179 8.746778 8.094931 2.463341 5.634118 42 H 4.202122 2.490420 2.046795 4.746052 11.935386 43 H 4.000006 3.233961 2.078026 4.609266 11.868565 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249276 3.197754 1.546399 0.000000 15 C 3.984046 3.592354 2.540080 1.555157 0.000000 16 C 4.081722 3.709263 3.552287 2.553961 1.394116 17 C 4.485629 4.663093 4.678778 3.815436 2.384124 18 C 4.847799 5.426175 5.058392 4.340417 2.785649 19 C 4.741970 5.335279 4.410792 3.855618 2.433616 20 C 4.282416 4.464681 3.141439 2.575060 1.390604 21 C 5.592756 4.603355 2.497442 1.472522 2.425417 22 C 6.770790 5.501938 3.562968 2.556026 3.608963 23 C 8.786020 7.184751 5.606675 4.706807 5.825928 24 C 8.968065 7.606338 5.666944 4.772798 5.748173 25 C 10.324672 9.031849 6.987476 6.140734 7.022878 26 C 11.442091 10.006129 8.098166 7.267251 8.223396 27 C 12.700822 11.326666 9.333769 8.525221 9.418230 28 C 12.948108 11.755965 9.596195 8.809801 9.573119 29 C 11.978229 10.945867 8.685508 7.912895 8.569991 30 C 10.639242 9.576090 7.346316 6.542738 7.242262 31 C 14.317995 13.163544 10.968466 10.203218 10.926072 32 H 1.077335 3.125969 4.441443 5.199538 4.728758 33 H 3.142880 1.075933 2.840743 3.308823 3.995761 34 H 4.282108 3.495289 3.790393 2.785244 2.174722 35 H 5.598798 6.358745 6.126812 5.422442 3.867315 36 H 5.844246 5.198172 2.903765 2.187073 2.666865 37 H 9.624071 7.911683 6.513327 5.650287 6.786144 38 H 11.426899 9.846750 8.134394 7.308616 8.355205 39 H 13.573571 12.114429 10.208671 9.407719 10.344264 40 H 12.357062 11.479119 9.141015 8.408390 8.944436 41 H 9.923938 9.025091 6.717552 5.936743 6.512915 42 H 3.739528 3.331358 1.083224 2.176254 2.843717 43 H 4.119797 2.786502 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550702 4.677724 4.974499 4.273515 2.991215 22 C 4.497210 5.667526 6.084631 5.491585 4.283301 23 C 6.433445 7.632062 8.226976 7.791536 6.642430 24 C 6.547993 7.637596 8.002287 7.396743 6.291634 25 C 7.853332 8.855831 9.102857 8.433913 7.407383 26 C 8.964073 10.004507 10.345972 9.747410 8.710719 27 C 10.189034 11.167661 11.419646 10.775166 9.795619 28 C 10.430976 11.308466 11.391161 10.650541 9.754430 29 C 9.500121 10.312216 10.280145 9.467316 8.615190 30 C 8.177339 9.045243 9.079720 8.286939 7.365947 31 C 11.789937 12.620296 12.642748 11.881123 11.038013 32 H 4.729232 4.848761 5.041814 5.011857 4.815541 33 H 4.036450 5.143750 6.065116 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948716 4.855135 4.842916 3.902199 2.688039 37 H 7.290111 8.496607 9.169823 8.804046 7.668149 38 H 8.999354 10.108071 10.586711 10.078853 8.998276 39 H 11.063564 12.066958 12.379534 11.778171 10.786650 40 H 9.919658 10.634331 10.463414 9.584560 8.825387 41 H 7.519213 8.317553 8.238570 7.371687 6.491842 42 H 4.060299 5.003693 5.087463 4.185639 2.943758 43 H 4.395974 5.619329 6.096596 5.470390 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792430 3.598290 2.551851 1.467538 0.000000 26 C 6.004181 4.716136 3.012332 2.499826 1.397100 27 C 7.200494 5.971301 4.393824 3.765318 2.413226 28 C 7.394432 6.315386 5.204327 4.250429 2.783114 29 C 6.455591 5.537947 4.960782 3.745437 2.413816 30 C 5.092610 4.157581 3.789334 2.470634 1.398124 31 C 8.773062 7.727935 6.606960 5.678414 4.211122 32 H 6.503655 7.732524 9.807536 9.938760 11.272442 33 H 4.631631 5.287278 6.662884 7.261677 8.710590 34 H 3.879964 4.602660 6.243940 6.587556 7.955471 35 H 6.012228 7.084226 9.178121 8.922907 9.965454 36 H 1.080704 2.083065 4.441432 3.854082 4.912416 37 H 4.818310 3.473108 1.077488 2.232654 2.933937 38 H 6.183198 4.826874 2.704195 2.736410 2.159553 39 H 8.131417 6.855859 5.044654 4.638417 3.393148 40 H 6.937091 6.179306 5.903195 4.610612 3.394477 41 H 4.466053 3.771741 4.062184 2.659465 2.142663 42 H 2.683857 3.863078 6.046911 5.865852 7.061313 43 H 2.811376 3.521797 5.224716 5.426344 6.748056 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423538 13.663366 13.857824 12.841812 11.519266 33 H 9.571740 10.922370 11.468962 10.768540 9.397753 34 H 8.950847 10.230295 10.611995 9.794538 8.452742 35 H 11.205026 12.235143 12.155558 11.027886 9.879932 36 H 6.234441 7.305034 7.293899 6.206734 4.909734 37 H 2.874395 4.204698 5.250117 5.291920 4.306347 38 H 1.080104 2.124025 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256111 9.406240 9.520421 8.510177 7.224782 43 H 7.745630 8.999770 9.366545 8.566503 7.241153 31 32 33 34 35 31 C 0.000000 32 H 15.211905 0.000000 33 H 12.888574 4.154640 0.000000 34 H 11.997304 5.009410 3.572256 0.000000 35 H 13.365380 5.625238 7.019790 4.248423 0.000000 36 H 8.610299 6.655277 5.400994 4.512645 5.829791 37 H 6.580147 10.663072 7.284528 6.992192 10.106249 38 H 4.566832 12.441874 9.307490 8.857432 11.472525 39 H 2.665477 14.556787 11.644478 11.036656 13.196255 40 H 2.667042 13.167236 11.389159 10.313660 11.154579 41 H 4.582822 10.756407 8.957255 7.908357 9.025050 42 H 10.843716 4.579111 3.826537 4.525509 6.120840 43 H 10.742680 5.144391 2.779158 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585171 2.201495 0.000000 39 H 8.301859 4.644657 2.446030 0.000000 40 H 6.531422 6.313598 4.946141 4.292323 0.000000 41 H 4.104428 4.788720 4.288762 4.944385 2.472119 42 H 2.671296 7.015216 8.421343 10.333222 8.852931 43 H 3.371087 6.043241 7.693399 9.814052 9.103040 41 42 43 41 H 0.000000 42 H 6.493622 0.000000 43 H 6.735250 1.779717 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): 0.3356620 0.0584122 0.0556087 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 2821.9891803992 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 = 2821.9539902759 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= -0.000037 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 958. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 2120 1824. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 958. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 2332 1814. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.55D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001205 -0.000000251 -0.000000568 2 9 -0.000001740 0.000002889 0.000000626 3 9 0.000001048 -0.000000003 0.000000404 4 8 -0.000001620 0.000000077 -0.000000588 5 1 -0.000001767 0.000000697 -0.000000365 6 7 -0.000002442 -0.000000419 -0.000001131 7 7 -0.000000844 -0.000000648 -0.000000608 8 7 -0.000001230 -0.000000781 -0.000000826 9 7 0.000000622 -0.000000284 0.000000097 10 7 0.000003632 -0.000000758 0.000001058 11 6 -0.000001597 -0.000000433 -0.000000807 12 6 -0.000002177 -0.000000642 -0.000001124 13 6 -0.000000646 -0.000000957 -0.000000680 14 6 -0.000000698 -0.000000053 -0.000000299 15 6 -0.000000495 0.000000728 0.000000155 16 6 -0.000001214 0.000001491 0.000000206 17 6 -0.000001036 0.000002199 0.000000580 18 6 -0.000000146 0.000002198 0.000000932 19 6 0.000000552 0.000001492 0.000000855 20 6 0.000000353 0.000000732 0.000000473 21 6 0.000000031 -0.000000172 -0.000000066 22 6 -0.000000107 -0.000000221 -0.000000134 23 6 -0.000000630 -0.000000384 -0.000000422 24 6 0.000000346 -0.000000382 -0.000000042 25 6 0.000001037 -0.000000461 0.000000192 26 6 0.000000767 -0.000000610 0.000000036 27 6 0.000001431 -0.000000661 0.000000253 28 6 0.000002380 -0.000000618 0.000000656 29 6 0.000002659 -0.000000491 0.000000822 30 6 0.000001991 -0.000000397 0.000000581 31 6 0.000003085 -0.000000709 0.000000835 32 1 -0.000001538 -0.000000279 -0.000000715 33 1 -0.000002634 -0.000000717 -0.000001331 34 1 -0.000001930 0.000001510 -0.000000066 35 1 -0.000000026 0.000002815 0.000001256 36 1 0.000000761 -0.000000204 0.000000203 37 1 -0.000001023 -0.000000432 -0.000000586 38 1 0.000000044 -0.000000660 -0.000000279 39 1 0.000001229 -0.000000788 0.000000114 40 1 0.000003393 -0.000000435 0.000001106 41 1 0.000002193 -0.000000299 0.000000707 42 1 0.000000076 -0.000001183 -0.000000500 43 1 -0.000000887 -0.000001493 -0.000001009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003632 RMS 0.000001160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000034 RMS 0.000000007 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= -2.73D-12 DEPred=-9.89D-12 R= 2.76D-01 Trust test= 2.76D-01 RLast= 7.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00089 0.00346 0.00512 0.00618 0.00961 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01973 0.02088 0.02119 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02326 0.02383 0.02478 0.02504 0.02517 Eigenvalues --- 0.02724 0.02939 0.03939 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07141 0.07338 Eigenvalues --- 0.07947 0.08365 0.09125 0.11870 0.12707 Eigenvalues --- 0.14211 0.15808 0.15870 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16099 Eigenvalues --- 0.16142 0.16756 0.20178 0.21427 0.22088 Eigenvalues --- 0.22718 0.23006 0.23188 0.23739 0.23818 Eigenvalues --- 0.24025 0.24399 0.24804 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33117 0.34248 0.34730 Eigenvalues --- 0.34949 0.35365 0.35519 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38014 0.40979 Eigenvalues --- 0.41089 0.41391 0.42084 0.42497 0.42970 Eigenvalues --- 0.44026 0.45216 0.45580 0.46210 0.46382 Eigenvalues --- 0.46631 0.47178 0.47474 0.47844 0.49753 Eigenvalues --- 0.50297 0.52079 0.52447 0.52611 0.53458 Eigenvalues --- 0.53977 0.54752 0.55082 0.57035 0.57640 Eigenvalues --- 0.60902 0.67164 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-1.08221202D-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= 8.93653451D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001656 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 3.33857 -0.00000 0.00000 -0.00000 -0.00000 3.33857 R2 3.16845 -0.00000 0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 0.00000 0.00000 -0.00000 -0.00000 2.54961 R4 2.60348 0.00000 0.00000 0.00000 0.00000 2.60348 R5 1.82366 0.00000 0.00000 -0.00000 -0.00000 1.82366 R6 2.66043 -0.00000 0.00000 -0.00000 -0.00000 2.66043 R7 2.56481 -0.00000 0.00000 0.00000 0.00000 2.56481 R8 2.49036 0.00000 0.00000 -0.00000 -0.00000 2.49036 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48893 -0.00000 0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 -0.00000 0.00000 0.00000 0.00000 2.53972 R12 2.71945 -0.00000 0.00000 -0.00000 -0.00000 2.71945 R13 2.53348 -0.00000 0.00000 -0.00000 -0.00000 2.53348 R14 2.51833 0.00000 0.00000 0.00000 0.00000 2.51833 R15 2.19015 0.00000 0.00000 0.00000 0.00000 2.19015 R16 2.03587 -0.00000 0.00000 -0.00000 -0.00000 2.03587 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92227 0.00000 0.00000 -0.00000 -0.00000 2.92227 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05588 0.00000 0.00000 -0.00000 -0.00000 2.05588 R21 2.93882 -0.00000 0.00000 -0.00000 -0.00000 2.93882 R22 2.78266 -0.00000 0.00000 0.00000 0.00000 2.78266 R23 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R24 2.62786 0.00000 0.00000 0.00000 0.00000 2.62786 R25 2.61310 0.00000 0.00000 -0.00000 -0.00000 2.61310 R26 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R27 2.63003 -0.00000 0.00000 0.00000 0.00000 2.63003 R28 2.61775 -0.00000 0.00000 -0.00000 -0.00000 2.61775 R29 2.05252 -0.00000 0.00000 -0.00000 -0.00000 2.05252 R30 2.58171 0.00000 0.00000 0.00000 0.00000 2.58171 R31 2.60113 -0.00000 0.00000 0.00000 0.00000 2.60113 R32 2.04223 -0.00000 0.00000 0.00000 0.00000 2.04223 R33 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R34 2.03616 0.00000 0.00000 0.00000 0.00000 2.03616 R35 2.77325 0.00000 0.00000 0.00000 0.00000 2.77325 R36 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R37 2.64207 0.00000 0.00000 0.00000 0.00000 2.64207 R38 2.61230 0.00000 0.00000 -0.00000 -0.00000 2.61230 R39 2.04110 0.00000 0.00000 -0.00000 -0.00000 2.04110 R40 2.64058 -0.00000 0.00000 -0.00000 -0.00000 2.64058 R41 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R42 2.64229 -0.00000 0.00000 -0.00000 -0.00000 2.64229 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61004 0.00000 0.00000 -0.00000 -0.00000 2.61004 R45 2.04086 -0.00000 0.00000 -0.00000 -0.00000 2.04086 R46 2.04025 0.00000 0.00000 -0.00000 -0.00000 2.04025 A1 1.55281 0.00000 0.00000 0.00000 0.00000 1.55281 A2 1.90712 0.00000 0.00000 0.00000 0.00000 1.90712 A3 1.78887 -0.00000 0.00000 -0.00000 -0.00000 1.78887 A4 1.78510 0.00000 0.00000 0.00000 0.00000 1.78510 A5 1.91589 -0.00000 0.00000 -0.00000 -0.00000 1.91589 A6 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A7 2.25339 0.00000 0.00000 0.00000 0.00000 2.25339 A8 1.95723 -0.00000 0.00000 0.00000 0.00000 1.95723 A9 2.01034 -0.00000 0.00000 -0.00000 -0.00000 2.01034 A10 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 0.00000 0.00000 0.00000 0.00000 2.12192 A12 1.92446 -0.00000 0.00000 0.00000 0.00000 1.92446 A13 2.21970 -0.00000 0.00000 -0.00000 -0.00000 2.21970 A14 2.13902 0.00000 0.00000 0.00000 0.00000 2.13902 A15 1.92989 0.00000 0.00000 -0.00000 -0.00000 1.92989 A16 1.87877 -0.00000 0.00000 0.00000 0.00000 1.87877 A17 1.91740 -0.00000 0.00000 -0.00000 -0.00000 1.91740 A18 1.92798 -0.00000 0.00000 0.00000 0.00000 1.92798 A19 1.88826 0.00000 0.00000 -0.00000 -0.00000 1.88826 A20 1.92181 -0.00000 0.00000 -0.00000 -0.00000 1.92181 A21 1.83125 0.00000 0.00000 -0.00000 -0.00000 1.83125 A22 1.95281 -0.00000 0.00000 -0.00000 -0.00000 1.95281 A23 1.95658 0.00000 0.00000 0.00000 0.00000 1.95658 A24 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A25 1.94803 -0.00000 0.00000 0.00000 0.00000 1.94803 A26 1.85764 0.00000 0.00000 -0.00000 -0.00000 1.85764 A27 2.09242 -0.00000 0.00000 0.00000 0.00000 2.09242 A28 2.12566 0.00000 0.00000 0.00000 0.00000 2.12566 A29 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 A30 2.06487 0.00000 0.00000 -0.00000 -0.00000 2.06487 A31 2.13967 -0.00000 0.00000 0.00000 0.00000 2.13967 A32 2.07712 -0.00000 0.00000 -0.00000 -0.00000 2.07712 A33 2.06157 -0.00000 0.00000 -0.00000 -0.00000 2.06157 A34 2.08879 -0.00000 0.00000 -0.00000 -0.00000 2.08879 A35 2.13195 0.00000 0.00000 0.00000 0.00000 2.13195 A36 2.08780 0.00000 0.00000 0.00000 0.00000 2.08780 A37 2.05453 -0.00000 0.00000 -0.00000 -0.00000 2.05453 A38 2.14004 -0.00000 0.00000 -0.00000 -0.00000 2.14004 A39 2.05210 -0.00000 0.00000 -0.00000 -0.00000 2.05210 A40 2.03362 0.00000 0.00000 -0.00000 -0.00000 2.03362 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.16342 0.00000 0.00000 0.00000 0.00000 2.16342 A43 2.22609 0.00000 0.00000 0.00000 0.00000 2.22609 A44 2.04278 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09488 A64 2.09907 0.00000 0.00000 -0.00000 -0.00000 2.09907 A65 2.09150 -0.00000 0.00000 0.00000 0.00000 2.09150 A66 2.09262 -0.00000 0.00000 0.00000 0.00000 2.09262 A67 2.08761 0.00000 0.00000 0.00000 0.00000 2.08761 A68 2.09416 0.00000 0.00000 -0.00000 -0.00000 2.09416 A69 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A70 2.10431 -0.00000 0.00000 0.00000 0.00000 2.10431 A71 2.07958 0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09930 0.00000 0.00000 -0.00000 -0.00000 2.09930 A73 3.14200 0.00000 0.00000 -0.00000 -0.00000 3.14200 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00594 0.00000 0.00000 0.00000 0.00000 -0.00594 D2 3.08046 0.00000 0.00000 0.00000 0.00000 3.08046 D3 0.00231 -0.00000 0.00000 0.00000 0.00000 0.00231 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13793 D5 -2.84931 -0.00000 0.00000 0.00000 0.00000 -2.84931 D6 -0.76889 0.00000 0.00000 0.00000 0.00000 -0.76889 D7 1.31659 -0.00000 0.00000 -0.00000 -0.00000 1.31659 D8 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D81 0.06310 -0.00000 0.00000 -0.00003 -0.00003 0.06307 D82 -3.07744 -0.00000 0.00000 -0.00003 -0.00003 -3.07747 D83 -3.13849 0.00000 0.00000 0.00000 0.00000 -3.13849 D84 0.00762 -0.00000 0.00000 -0.00000 -0.00000 0.00762 D85 0.00205 0.00000 0.00000 -0.00000 -0.00000 0.00205 D86 -3.13503 -0.00000 0.00000 -0.00000 -0.00000 -3.13503 D87 3.13865 0.00000 0.00000 -0.00000 -0.00000 3.13865 D88 -0.00152 -0.00000 0.00000 -0.00000 -0.00000 -0.00152 D89 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D90 3.14110 -0.00000 0.00000 0.00000 0.00000 3.14110 D91 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13655 0.00000 0.00000 0.00000 0.00000 3.13655 D94 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00379 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14090 0.00000 0.00000 -0.00000 -0.00000 3.14090 D97 3.13939 0.00000 0.00000 0.00000 0.00000 3.13939 D98 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D106 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.420305D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232998 5.345030 7.761934 2 9 0 -0.190510 7.364944 1.404124 3 9 0 2.984915 10.101591 4.850506 4 8 0 2.750461 5.900376 5.089310 5 1 0 1.807522 5.708601 5.015880 6 7 0 4.881590 6.221712 1.538578 7 7 0 4.823720 8.230834 2.567274 8 7 0 4.701907 7.230231 3.467402 9 7 0 1.897491 7.717778 8.766771 10 7 0 -0.126128 9.166921 15.928867 11 6 0 4.932422 7.573725 1.431009 12 6 0 4.726903 6.044485 2.835254 13 6 0 4.432869 7.515271 4.852067 14 6 0 2.936214 7.293472 5.171724 15 6 0 2.054723 8.057728 4.143425 16 6 0 1.276309 7.346427 3.231460 17 6 0 0.556276 8.057436 2.289051 18 6 0 0.540318 9.448878 2.264298 19 6 0 1.343751 10.158558 3.141666 20 6 0 2.091765 9.443497 4.033642 21 6 0 2.580970 7.822247 6.499324 22 6 0 2.227455 7.106035 7.620356 23 6 0 1.797238 5.503446 9.373221 24 6 0 1.660103 6.849269 9.749259 25 6 0 1.279791 7.324116 11.084756 26 6 0 1.086429 6.437879 12.147339 27 6 0 0.724757 6.907747 13.396083 28 6 0 0.552446 8.280027 13.595319 29 6 0 0.745444 9.175296 12.538756 30 6 0 1.106548 8.695447 11.294974 31 6 0 0.178040 8.769364 14.883566 32 1 0 5.059802 8.087038 0.492427 33 1 0 4.632996 5.108155 3.356886 34 1 0 1.257851 6.267782 3.199761 35 1 0 -0.142560 9.934013 1.572894 36 1 0 2.587619 8.896364 6.618275 37 1 0 1.651099 4.629205 9.985859 38 1 0 1.220018 5.374653 12.011952 39 1 0 0.576691 6.220009 14.215260 40 1 0 0.611389 10.235039 12.697903 41 1 0 1.257391 9.376963 10.471301 42 1 0 4.710496 8.546200 5.035050 43 1 0 5.017472 6.852215 5.486242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097548 0.000000 3 F 5.627315 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802503 4.447515 4.551040 0.965040 0.000000 6 N 6.820100 5.201083 5.442399 4.153633 4.669561 7 N 6.482607 5.219692 3.477655 4.011247 4.631930 8 N 5.300236 5.311404 3.620186 2.864829 3.618095 9 N 2.598499 7.661124 4.711920 4.189777 4.256063 10 N 9.320469 14.636237 11.544795 11.680800 11.610008 11 C 7.234265 5.127255 4.677163 4.576486 5.108325 12 C 5.566056 5.288923 4.853440 3.001310 3.659335 13 C 4.244609 5.769449 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407840 1.951935 15 C 4.525939 3.608988 2.354272 2.456200 2.518072 16 C 5.044407 2.343300 3.623751 2.777732 2.479681 17 C 6.334114 1.349196 4.078959 4.160386 3.810281 18 C 7.066169 2.369977 3.618087 5.045522 4.813179 19 C 6.731099 3.630053 2.369978 4.889199 4.850761 20 C 5.542341 4.055062 1.377705 3.755267 3.872343 21 C 2.802119 5.818186 2.842039 2.389656 2.695613 22 C 1.766696 6.674963 4.149599 2.851902 2.985375 23 C 1.676672 8.421569 6.558084 4.406595 4.362180 24 C 2.557422 8.563409 6.027480 4.878976 4.871112 25 C 3.983282 9.791735 7.034749 6.335241 6.302353 26 C 4.662695 10.858485 8.382769 7.271430 7.204827 27 C 6.038254 12.035523 9.398715 8.609341 8.534526 28 C 6.742911 12.248045 9.257795 9.101989 9.044016 29 C 6.300935 11.319603 8.061169 8.380898 8.351027 30 C 4.997655 10.063871 6.858329 7.001795 6.988536 31 C 8.164959 13.557418 10.503127 10.525013 10.459193 32 H 8.267717 5.377582 5.230337 5.589801 6.057715 33 H 5.022006 5.672089 5.466395 2.678216 3.331080 34 H 4.755607 2.554570 4.517278 2.435830 1.978158 35 H 8.062645 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103328 2.176103 3.367521 3.652130 37 H 2.407666 9.193583 7.622200 5.176936 5.088247 38 H 4.369171 10.884707 8.760429 7.109262 7.028634 39 H 6.719699 12.885056 10.419445 9.386714 9.295433 40 H 7.134816 11.680322 8.199578 9.014190 8.996269 41 H 4.954691 9.399911 5.924758 6.578886 6.597055 42 H 4.880715 6.212798 2.330436 3.293185 4.059507 43 H 3.899189 6.636991 3.885086 2.490560 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961774 6.874577 6.015461 0.000000 10 N 15.518760 14.279686 13.503660 7.582260 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781474 14.308887 13 C 3.585227 2.425917 1.439071 4.668411 12.091647 14 C 4.258275 3.350297 2.454870 3.766078 11.340365 15 C 4.259972 3.190856 2.854705 4.638493 12.036739 16 C 4.138706 3.715837 3.435680 5.582423 12.903689 17 C 4.758302 4.280018 4.388512 6.623828 13.701870 18 C 5.457831 4.463515 4.867102 6.864458 13.683717 19 C 5.530366 4.019481 4.467484 6.156773 12.909547 20 C 4.938458 3.329319 3.468719 5.041663 12.103386 21 C 5.697680 4.545095 3.747187 2.370522 9.902163 22 C 6.694362 5.791321 4.835842 1.340661 8.877948 23 C 8.450489 7.932159 6.804234 2.298064 7.752219 24 C 8.842346 7.968570 6.989953 1.332645 6.837375 25 C 10.262444 9.269793 8.351274 2.430962 5.370098 26 C 11.269241 10.438376 9.436145 3.704619 4.818498 27 C 12.583733 11.653977 10.700488 4.843757 3.498982 28 C 12.974712 11.826411 10.995218 5.043822 2.586985 29 C 12.117561 10.814564 10.085948 4.204693 3.500366 30 C 10.749771 9.497683 8.737526 2.823692 4.818168 31 C 14.377156 13.174346 12.375908 6.440304 1.158976 32 H 2.146073 2.093179 3.116517 8.865739 16.320040 33 H 2.146638 3.226606 2.126069 6.599998 14.041992 34 H 3.986620 4.119349 3.586010 5.788197 13.128235 35 H 6.246954 5.343552 5.862461 7.799062 14.376462 36 H 6.182182 4.674792 4.144178 2.545855 9.701792 37 H 9.183066 8.835874 7.652650 3.329590 7.685620 38 H 11.127272 10.504588 9.411485 4.059605 5.615660 39 H 13.387696 12.560105 11.556574 5.802917 3.480617 40 H 12.604441 11.153036 10.533915 4.841948 3.481945 41 H 10.143173 8.746768 8.094921 2.463340 5.634117 42 H 4.202122 2.490420 2.046795 4.746054 11.935388 43 H 4.000006 3.233961 2.078026 4.609268 11.868569 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249275 3.197754 1.546399 0.000000 15 C 3.984045 3.592354 2.540081 1.555157 0.000000 16 C 4.081722 3.709264 3.552287 2.553961 1.394116 17 C 4.485629 4.663094 4.678778 3.815436 2.384124 18 C 4.847799 5.426176 5.058393 4.340417 2.785649 19 C 4.741969 5.335279 4.410792 3.855618 2.433616 20 C 4.282415 4.464680 3.141439 2.575060 1.390604 21 C 5.592755 4.603355 2.497443 1.472522 2.425417 22 C 6.770790 5.501939 3.562969 2.556026 3.608962 23 C 8.786021 7.184753 5.606677 4.706807 5.825927 24 C 8.968065 7.606340 5.666946 4.772798 5.748171 25 C 10.324672 9.031851 6.987479 6.140734 7.022876 26 C 11.442096 10.006135 8.098175 7.267252 8.223390 27 C 12.700826 11.326673 9.333777 8.525222 9.418224 28 C 12.948108 11.755967 9.596197 8.809801 9.573117 29 C 11.978225 10.945865 8.685504 7.912894 8.569992 30 C 10.639238 9.576087 7.346311 6.542736 7.242263 31 C 14.317995 13.163546 10.968468 10.203217 10.926069 32 H 1.077335 3.125969 4.441443 5.199538 4.728757 33 H 3.142880 1.075933 2.840743 3.308824 3.995762 34 H 4.282108 3.495290 3.790393 2.785244 2.174722 35 H 5.598797 6.358746 6.126812 5.422442 3.867315 36 H 5.844245 5.198172 2.903765 2.187073 2.666865 37 H 9.624071 7.911684 6.513328 5.650286 6.786142 38 H 11.426907 9.846761 8.134409 7.308618 8.355198 39 H 13.573578 12.114438 10.208682 9.407721 10.344257 40 H 12.357056 11.479114 9.141006 8.408388 8.944439 41 H 9.923930 9.025083 6.717540 5.936740 6.512920 42 H 3.739528 3.331358 1.083224 2.176254 2.843718 43 H 4.119797 2.786502 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550701 4.677724 4.974498 4.273515 2.991214 22 C 4.497208 5.667524 6.084629 5.491584 4.283300 23 C 6.433442 7.632059 8.226972 7.791534 6.642429 24 C 6.547990 7.637592 8.002283 7.396740 6.291632 25 C 7.853328 8.855826 9.102852 8.433910 7.407381 26 C 8.964062 10.004493 10.345958 9.747401 8.710714 27 C 10.189024 11.167647 11.419632 10.775157 9.795614 28 C 10.430971 11.308460 11.391154 10.650536 9.754427 29 C 9.500123 10.312219 10.280147 9.467317 8.615190 30 C 8.177343 9.045248 9.079724 8.286941 7.365948 31 C 11.789933 12.620290 12.642741 11.881118 11.038010 32 H 4.729231 4.848761 5.041812 5.011855 4.815539 33 H 4.036451 5.143751 6.065116 6.030922 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948715 4.855135 4.842915 3.902198 2.688039 37 H 7.290108 8.496603 9.169820 8.804044 7.668148 38 H 8.999338 10.108050 10.586692 10.078840 8.998270 39 H 11.063550 12.066939 12.379515 11.778159 10.786643 40 H 9.919664 10.634340 10.463422 9.584564 8.825388 41 H 7.519224 8.317567 8.238583 7.371696 6.491846 42 H 4.060300 5.003694 5.087463 4.185640 2.943758 43 H 4.395974 5.619329 6.096597 5.470390 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515219 2.218117 1.404084 0.000000 25 C 4.792430 3.598290 2.551851 1.467539 0.000000 26 C 6.004182 4.716137 3.012332 2.499826 1.397100 27 C 7.200495 5.971301 4.393825 3.765318 2.413226 28 C 7.394432 6.315386 5.204328 4.250430 2.783114 29 C 6.455590 5.537947 4.960783 3.745437 2.413816 30 C 5.092608 4.157581 3.789335 2.470634 1.398124 31 C 8.773062 7.727935 6.606960 5.678414 4.211122 32 H 6.503655 7.732524 9.807536 9.938760 11.272442 33 H 4.631632 5.287280 6.662887 7.261680 8.710593 34 H 3.879964 4.602658 6.243937 6.587553 7.955468 35 H 6.012227 7.084224 9.178117 8.922902 9.965448 36 H 1.080704 2.083065 4.441432 3.854082 4.912416 37 H 4.818310 3.473108 1.077488 2.232655 2.933938 38 H 6.183201 4.826875 2.704195 2.736411 2.159554 39 H 8.131419 6.855860 5.044654 4.638417 3.393148 40 H 6.937089 6.179305 5.903196 4.610612 3.394477 41 H 4.466050 3.771739 4.062185 2.659465 2.142663 42 H 2.683857 3.863078 6.046913 5.865854 7.061315 43 H 2.811377 3.521798 5.224719 5.426348 6.748060 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785012 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423542 13.663370 13.857824 12.841808 11.519262 33 H 9.571748 10.922378 11.468965 10.768539 9.397751 34 H 8.950836 10.230285 10.611991 9.794541 8.452746 35 H 11.205010 12.235126 12.155550 11.027889 9.879937 36 H 6.234443 7.305035 7.293898 6.206731 4.909731 37 H 2.874396 4.204699 5.250119 5.291922 4.306349 38 H 1.080104 2.124024 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139423 1.079656 42 H 8.256121 9.406249 9.520422 8.510171 7.224775 43 H 7.745644 8.999782 9.366549 8.566498 7.241147 31 32 33 34 35 31 C 0.000000 32 H 15.211904 0.000000 33 H 12.888577 4.154640 0.000000 34 H 11.997299 5.009410 3.572258 0.000000 35 H 13.365372 5.625237 7.019791 4.248423 0.000000 36 H 8.610298 6.655276 5.400994 4.512645 5.829790 37 H 6.580149 10.663072 7.284530 6.992189 10.106245 38 H 4.566831 12.441881 9.307502 8.857415 11.472502 39 H 2.665477 14.556792 11.644488 11.036642 13.196232 40 H 2.667042 13.167229 11.389155 10.313667 11.154589 41 H 4.582822 10.756400 8.957249 7.908368 9.025065 42 H 10.843718 4.579111 3.826537 4.525509 6.120841 43 H 10.742684 5.144391 2.779158 4.438953 7.172008 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585175 2.201494 0.000000 39 H 8.301861 4.644657 2.446030 0.000000 40 H 6.531418 6.313601 4.946141 4.292323 0.000000 41 H 4.104423 4.788723 4.288762 4.944385 2.472119 42 H 2.671296 7.015217 8.421360 10.333236 8.852919 43 H 3.371087 6.043244 7.693421 9.814070 9.103028 41 42 43 41 H 0.000000 42 H 6.493606 0.000000 43 H 6.735233 1.779717 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): 0.3356619 0.0584122 0.0556087 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 2821.9892631154 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 = 2821.9540729913 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= 0.000025 -0.000014 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2851. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2237 195. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2851. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1689 218. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.30D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001194 -0.000000255 -0.000000590 2 9 -0.000001739 0.000002893 0.000000627 3 9 0.000001002 -0.000000042 0.000000363 4 8 -0.000001615 0.000000066 -0.000000591 5 1 -0.000001765 0.000000708 -0.000000367 6 7 -0.000002425 -0.000000429 -0.000001123 7 7 -0.000000831 -0.000000632 -0.000000611 8 7 -0.000001233 -0.000000798 -0.000000832 9 7 0.000000628 -0.000000287 0.000000116 10 7 0.000003634 -0.000000758 0.000001061 11 6 -0.000001614 -0.000000425 -0.000000807 12 6 -0.000002188 -0.000000650 -0.000001121 13 6 -0.000000641 -0.000000953 -0.000000666 14 6 -0.000000693 -0.000000095 -0.000000275 15 6 -0.000000507 0.000000808 0.000000133 16 6 -0.000001239 0.000001481 0.000000181 17 6 -0.000001034 0.000002174 0.000000586 18 6 -0.000000138 0.000002215 0.000000935 19 6 0.000000594 0.000001414 0.000000907 20 6 0.000000387 0.000000806 0.000000487 21 6 0.000000034 -0.000000173 -0.000000074 22 6 -0.000000105 -0.000000211 -0.000000152 23 6 -0.000000653 -0.000000373 -0.000000396 24 6 0.000000338 -0.000000382 -0.000000025 25 6 0.000001044 -0.000000467 0.000000191 26 6 0.000000776 -0.000000605 0.000000028 27 6 0.000001450 -0.000000678 0.000000244 28 6 0.000002386 -0.000000616 0.000000631 29 6 0.000002647 -0.000000485 0.000000804 30 6 0.000001980 -0.000000407 0.000000585 31 6 0.000003072 -0.000000697 0.000000866 32 1 -0.000001536 -0.000000279 -0.000000717 33 1 -0.000002637 -0.000000713 -0.000001333 34 1 -0.000001931 0.000001505 -0.000000067 35 1 -0.000000036 0.000002822 0.000001243 36 1 0.000000765 -0.000000198 0.000000202 37 1 -0.000001026 -0.000000433 -0.000000581 38 1 0.000000056 -0.000000658 -0.000000279 39 1 0.000001236 -0.000000789 0.000000123 40 1 0.000003385 -0.000000437 0.000001105 41 1 0.000002182 -0.000000298 0.000000702 42 1 0.000000073 -0.000001178 -0.000000501 43 1 -0.000000890 -0.000001491 -0.000001013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003634 RMS 0.000001160 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 0.000000011 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= -3.18D-11 DEPred=-1.42D-12 R= 2.24D+01 Trust test= 2.24D+01 RLast= 5.39D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00089 0.00346 0.00512 0.00618 0.00961 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01973 0.02088 0.02119 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02326 0.02383 0.02478 0.02504 0.02517 Eigenvalues --- 0.02724 0.02939 0.03939 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07141 0.07338 Eigenvalues --- 0.07947 0.08365 0.09125 0.11870 0.12707 Eigenvalues --- 0.14211 0.15808 0.15870 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16099 Eigenvalues --- 0.16142 0.16756 0.20178 0.21427 0.22088 Eigenvalues --- 0.22718 0.23006 0.23188 0.23739 0.23818 Eigenvalues --- 0.24025 0.24399 0.24804 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33117 0.34248 0.34730 Eigenvalues --- 0.34949 0.35365 0.35519 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38014 0.40979 Eigenvalues --- 0.41089 0.41391 0.42084 0.42497 0.42970 Eigenvalues --- 0.44026 0.45216 0.45580 0.46210 0.46382 Eigenvalues --- 0.46631 0.47178 0.47474 0.47844 0.49753 Eigenvalues --- 0.50297 0.52079 0.52447 0.52611 0.53458 Eigenvalues --- 0.53977 0.54752 0.55082 0.57035 0.57640 Eigenvalues --- 0.60902 0.67164 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-2.76596288D-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= 8.93653451D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002728 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 3.33857 0.00000 0.00000 0.00000 0.00000 3.33857 R2 3.16845 0.00000 0.00000 0.00000 0.00000 3.16845 R3 2.54961 -0.00000 0.00000 0.00000 0.00000 2.54961 R4 2.60348 -0.00000 0.00000 -0.00000 -0.00000 2.60348 R5 1.82366 -0.00000 0.00000 0.00000 0.00000 1.82366 R6 2.66043 -0.00000 0.00000 0.00000 0.00000 2.66043 R7 2.56481 0.00000 0.00000 -0.00000 -0.00000 2.56481 R8 2.49036 -0.00000 0.00000 0.00000 0.00000 2.49036 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48893 0.00000 0.00000 0.00000 0.00000 2.48893 R11 2.53972 -0.00000 0.00000 -0.00000 -0.00000 2.53972 R12 2.71945 0.00000 0.00000 0.00000 0.00000 2.71945 R13 2.53348 0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.51833 0.00000 0.00000 -0.00000 -0.00000 2.51833 R15 2.19015 0.00000 0.00000 -0.00000 -0.00000 2.19015 R16 2.03587 0.00000 0.00000 0.00000 0.00000 2.03587 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92227 -0.00000 0.00000 0.00000 0.00000 2.92227 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05588 -0.00000 0.00000 0.00000 0.00000 2.05588 R21 2.93882 0.00000 0.00000 0.00000 0.00000 2.93882 R22 2.78266 -0.00000 0.00000 -0.00000 -0.00000 2.78266 R23 2.63450 0.00000 0.00000 -0.00000 -0.00000 2.63450 R24 2.62786 -0.00000 0.00000 -0.00000 -0.00000 2.62786 R25 2.61310 -0.00000 0.00000 0.00000 0.00000 2.61310 R26 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R27 2.63003 0.00000 0.00000 -0.00000 -0.00000 2.63003 R28 2.61775 -0.00000 0.00000 0.00000 0.00000 2.61775 R29 2.05252 0.00000 0.00000 0.00000 0.00000 2.05252 R30 2.58171 -0.00000 0.00000 -0.00000 -0.00000 2.58171 R31 2.60113 0.00000 0.00000 -0.00000 -0.00000 2.60113 R32 2.04223 0.00000 0.00000 -0.00000 -0.00000 2.04223 R33 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R34 2.03616 0.00000 0.00000 0.00000 0.00000 2.03616 R35 2.77325 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1.95723 0.00000 0.00000 -0.00000 -0.00000 1.95723 A9 2.01034 0.00000 0.00000 0.00000 0.00000 2.01034 A10 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A11 2.12192 0.00000 0.00000 -0.00000 -0.00000 2.12192 A12 1.92446 -0.00000 0.00000 -0.00000 -0.00000 1.92446 A13 2.21970 0.00000 0.00000 0.00000 0.00000 2.21970 A14 2.13902 0.00000 0.00000 -0.00000 -0.00000 2.13902 A15 1.92989 -0.00000 0.00000 0.00000 0.00000 1.92989 A16 1.87877 0.00000 0.00000 -0.00000 -0.00000 1.87877 A17 1.91740 -0.00000 0.00000 0.00000 0.00000 1.91740 A18 1.92798 0.00000 0.00000 -0.00000 -0.00000 1.92798 A19 1.88826 -0.00000 0.00000 0.00000 0.00000 1.88826 A20 1.92181 0.00000 0.00000 0.00000 0.00000 1.92181 A21 1.83125 -0.00000 0.00000 0.00000 0.00000 1.83125 A22 1.95281 0.00000 0.00000 0.00000 0.00000 1.95281 A23 1.95658 0.00000 0.00000 -0.00000 -0.00000 1.95658 A24 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A25 1.94803 -0.00000 0.00000 -0.00000 -0.00000 1.94803 A26 1.85764 0.00000 0.00000 0.00000 0.00000 1.85764 A27 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A28 2.12566 -0.00000 0.00000 -0.00000 -0.00000 2.12566 A29 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 A30 2.06487 -0.00000 0.00000 0.00000 0.00000 2.06487 A31 2.13967 0.00000 0.00000 -0.00000 -0.00000 2.13967 A32 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A33 2.06157 0.00000 0.00000 0.00000 0.00000 2.06157 A34 2.08879 0.00000 0.00000 0.00000 0.00000 2.08879 A35 2.13195 -0.00000 0.00000 -0.00000 -0.00000 2.13195 A36 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A37 2.05453 0.00000 0.00000 0.00000 0.00000 2.05453 A38 2.14004 0.00000 0.00000 0.00000 0.00000 2.14004 A39 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 A40 2.03362 0.00000 0.00000 0.00000 0.00000 2.03362 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.16342 -0.00000 0.00000 -0.00000 -0.00000 2.16342 A43 2.22609 -0.00000 0.00000 0.00000 0.00000 2.22609 A44 2.04278 -0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01429 0.00000 0.00000 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2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A65 2.09150 -0.00000 0.00000 -0.00000 -0.00000 2.09150 A66 2.09262 0.00000 0.00000 -0.00000 -0.00000 2.09262 A67 2.08761 -0.00000 0.00000 -0.00000 -0.00000 2.08761 A68 2.09416 0.00000 0.00000 0.00000 0.00000 2.09416 A69 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A70 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A71 2.07958 0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A73 3.14200 -0.00000 0.00000 0.00000 0.00000 3.14200 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00594 -0.00000 0.00000 -0.00000 -0.00000 -0.00594 D2 3.08046 -0.00000 0.00000 -0.00000 -0.00000 3.08046 D3 0.00231 0.00000 0.00000 -0.00000 -0.00000 0.00231 D4 3.13793 0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.84931 0.00000 0.00000 0.00000 0.00000 -2.84931 D6 -0.76889 -0.00000 0.00000 -0.00000 -0.00000 -0.76889 D7 1.31659 0.00000 0.00000 0.00000 0.00000 1.31659 D8 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D9 3.13666 -0.00000 0.00000 -0.00000 -0.00000 3.13666 D10 -0.01124 -0.00000 0.00000 -0.00000 -0.00000 -0.01124 D11 3.13337 -0.00000 0.00000 -0.00000 -0.00000 3.13337 D12 -0.01275 0.00000 0.00000 0.00000 0.00000 -0.01275 D13 -3.04142 0.00000 0.00000 -0.00000 -0.00000 -3.04142 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00595 D15 -3.12773 0.00000 0.00000 0.00000 0.00000 -3.12773 D16 0.01589 0.00000 0.00000 -0.00000 -0.00000 0.01589 D17 -3.12856 0.00000 0.00000 0.00000 0.00000 -3.12856 D18 3.03232 0.00000 0.00000 0.00000 0.00000 3.03233 D19 -0.11212 0.00000 0.00000 0.00000 0.00000 -0.11212 D20 1.76021 0.00000 0.00000 0.00000 0.00000 1.76021 D21 -0.34729 0.00000 0.00000 0.00000 0.00000 -0.34729 D22 -2.43999 0.00000 0.00000 0.00000 0.00000 -2.43999 D23 -1.24429 0.00000 0.00000 0.00000 0.00000 -1.24429 D24 2.93140 0.00000 0.00000 0.00000 0.00000 2.93140 D25 0.83869 -0.00000 0.00000 0.00000 0.00000 0.83869 D26 0.00804 0.00000 0.00000 0.00000 0.00000 0.00804 D27 -3.08098 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0.10710 0.00000 0.00000 0.00000 0.00000 0.10710 D46 -3.02571 0.00000 0.00000 0.00000 0.00000 -3.02570 D47 -1.94156 0.00000 0.00000 0.00000 0.00000 -1.94156 D48 1.20882 0.00000 0.00000 0.00000 0.00000 1.20882 D49 2.24751 0.00000 0.00000 0.00000 0.00000 2.24751 D50 -0.88530 0.00000 0.00000 0.00000 0.00000 -0.88530 D51 -3.08673 0.00000 0.00000 0.00000 0.00000 -3.08673 D52 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D53 -0.02846 0.00000 0.00000 -0.00000 -0.00000 -0.02846 D54 3.05321 -0.00000 0.00000 -0.00000 -0.00000 3.05321 D55 0.03888 -0.00000 0.00000 -0.00000 -0.00000 0.03888 D56 3.13427 -0.00000 0.00000 -0.00000 -0.00000 3.13427 D57 -3.01772 -0.00000 0.00000 -0.00000 -0.00000 -3.01772 D58 0.07767 -0.00000 0.00000 -0.00000 -0.00000 0.07767 D59 3.13592 -0.00000 0.00000 -0.00000 -0.00000 3.13592 D60 -0.05089 0.00000 0.00000 0.00000 0.00000 -0.05089 D61 0.05206 0.00000 0.00000 0.00000 0.00000 0.05206 D62 -3.13475 0.00000 0.00000 0.00000 0.00000 -3.13475 D63 -3.10158 0.00000 0.00000 0.00000 0.00000 -3.10158 D64 0.08206 0.00000 0.00000 -0.00000 -0.00000 0.08206 D65 0.08592 -0.00000 0.00000 -0.00000 -0.00000 0.08592 D66 -3.01363 -0.00000 0.00000 -0.00000 -0.00000 -3.01363 D67 -0.03782 0.00000 0.00000 0.00000 0.00000 -0.03782 D68 3.05958 0.00000 0.00000 0.00000 0.00000 3.05958 D69 3.05048 -0.00000 0.00000 0.00000 0.00000 3.05048 D70 -0.04363 -0.00000 0.00000 0.00000 0.00000 -0.04363 D71 0.08518 0.00000 0.00000 -0.00000 -0.00000 0.08518 D72 -3.11610 -0.00000 0.00000 -0.00000 -0.00000 -3.11610 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01683 0.00000 0.00000 -0.00000 -0.00000 0.01683 D75 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00174 D76 3.13365 0.00000 0.00000 -0.00000 -0.00000 3.13365 D77 -3.13333 -0.00000 0.00000 0.00000 0.00000 -3.13333 D78 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D79 -3.08876 0.00000 0.00000 0.00004 0.00004 -3.08871 D80 0.05389 0.00000 0.00000 0.00004 0.00004 0.05393 D81 0.06307 0.00000 0.00000 0.00005 0.00005 0.06312 D82 -3.07747 0.00000 0.00000 0.00004 0.00004 -3.07742 D83 -3.13849 -0.00000 0.00000 -0.00000 -0.00000 -3.13849 D84 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D85 0.00205 -0.00000 0.00000 0.00000 0.00000 0.00205 D86 -3.13503 0.00000 0.00000 0.00000 0.00000 -3.13503 D87 3.13865 -0.00000 0.00000 0.00000 0.00000 3.13865 D88 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D89 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D90 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D91 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D94 -0.00379 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D97 3.13939 -0.00000 0.00000 -0.00000 -0.00000 3.13939 D98 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D106 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 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=-3.857408D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232981 5.345030 7.761930 2 9 0 -0.190504 7.364965 1.404114 3 9 0 2.984924 10.101590 4.850509 4 8 0 2.750448 5.900376 5.089307 5 1 0 1.807508 5.708606 5.015875 6 7 0 4.881589 6.221702 1.538582 7 7 0 4.823728 8.230823 2.567279 8 7 0 4.701906 7.230221 3.467405 9 7 0 1.897487 7.717778 8.766771 10 7 0 -0.126116 9.166918 15.928873 11 6 0 4.932430 7.573714 1.431013 12 6 0 4.726896 6.044475 2.835257 13 6 0 4.432865 7.515262 4.852070 14 6 0 2.936208 7.293471 5.171724 15 6 0 2.054724 8.057733 4.143422 16 6 0 1.276309 7.346437 3.231454 17 6 0 0.556283 8.057451 2.289043 18 6 0 0.540333 9.448894 2.264292 19 6 0 1.343767 10.158568 3.141663 20 6 0 2.091775 9.443502 4.033641 21 6 0 2.580964 7.822246 6.499323 22 6 0 2.227446 7.106036 7.620355 23 6 0 1.797223 5.503446 9.373218 24 6 0 1.660097 6.849270 9.749258 25 6 0 1.279788 7.324117 11.084756 26 6 0 1.086476 6.437882 12.147351 27 6 0 0.724807 6.907749 13.396096 28 6 0 0.552450 8.280025 13.595322 29 6 0 0.745400 9.175291 12.538748 30 6 0 1.106501 8.695443 11.294964 31 6 0 0.178049 8.769362 14.883570 32 1 0 5.059816 8.087027 0.492433 33 1 0 4.632981 5.108146 3.356889 34 1 0 1.257845 6.267792 3.199754 35 1 0 -0.142539 9.934033 1.572886 36 1 0 2.587619 8.896363 6.618275 37 1 0 1.651078 4.629206 9.985856 38 1 0 1.220104 5.374660 12.011972 39 1 0 0.576780 6.220014 14.215282 40 1 0 0.611309 10.235031 12.697886 41 1 0 1.257307 9.376956 10.471281 42 1 0 4.710497 8.546189 5.035054 43 1 0 5.017463 6.852203 5.486246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097553 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802506 4.447515 4.551040 0.965040 0.000000 6 N 6.820098 5.201082 5.442401 4.153633 4.669561 7 N 6.482606 5.219692 3.477658 4.011248 4.631931 8 N 5.300234 5.311403 3.620188 2.864829 3.618094 9 N 2.598499 7.661130 4.711920 4.189777 4.256066 10 N 9.320468 14.636250 11.544797 11.680800 11.610011 11 C 7.234264 5.127256 4.677166 4.576486 5.108326 12 C 5.566053 5.288921 4.853441 3.001309 3.659334 13 C 4.244607 5.769448 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407840 1.951935 15 C 4.525940 3.608988 2.354272 2.456200 2.518072 16 C 5.044410 2.343300 3.623751 2.777733 2.479681 17 C 6.334117 1.349196 4.078959 4.160386 3.810282 18 C 7.066172 2.369977 3.618088 5.045523 4.813179 19 C 6.731101 3.630053 2.369978 4.889199 4.850761 20 C 5.542343 4.055062 1.377704 3.755267 3.872343 21 C 2.802119 5.818187 2.842038 2.389656 2.695613 22 C 1.766696 6.674967 4.149599 2.851902 2.985377 23 C 1.676672 8.421576 6.558084 4.406595 4.362183 24 C 2.557422 8.563416 6.027479 4.878976 4.871115 25 C 3.983282 9.791745 7.034749 6.335241 6.302356 26 C 4.662694 10.858513 8.382766 7.271430 7.204838 27 C 6.038253 12.035551 9.398714 8.609341 8.534536 28 C 6.742910 12.248056 9.257796 9.101989 9.044019 29 C 6.300935 11.319597 8.061173 8.380897 8.351024 30 C 4.997655 10.063862 6.858333 7.001795 6.988531 31 C 8.164958 13.557430 10.503128 10.525013 10.459196 32 H 8.267717 5.377583 5.230341 5.589802 6.057716 33 H 5.022002 5.672087 5.466395 2.678214 3.331078 34 H 4.755611 2.554570 4.517278 2.435830 1.978159 35 H 8.062649 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103329 2.176102 3.367520 3.652130 37 H 2.407667 9.193590 7.622200 5.176937 5.088250 38 H 4.369170 10.884750 8.760423 7.109262 7.028651 39 H 6.719698 12.885095 10.419442 9.386715 9.295447 40 H 7.134815 11.680303 8.199584 9.014190 8.996261 41 H 4.954690 9.399883 5.924765 6.578885 6.597043 42 H 4.880714 6.212796 2.330436 3.293185 4.059507 43 H 3.899186 6.636991 3.885086 2.490561 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961773 6.874577 6.015459 0.000000 10 N 15.518759 14.279686 13.503657 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781472 14.308884 13 C 3.585227 2.425917 1.439071 4.668409 12.091643 14 C 4.258276 3.350298 2.454870 3.766078 11.340366 15 C 4.259972 3.190857 2.854705 4.638496 12.036744 16 C 4.138706 3.715838 3.435679 5.582427 12.903697 17 C 4.758302 4.280019 4.388511 6.623833 13.701881 18 C 5.457831 4.463516 4.867101 6.864463 13.683729 19 C 5.530367 4.019483 4.467484 6.156776 12.909557 20 C 4.938459 3.329321 3.468720 5.041666 12.103391 21 C 5.697680 4.545096 3.747187 2.370522 9.902163 22 C 6.694361 5.791321 4.835841 1.340661 8.877948 23 C 8.450487 7.932158 6.804231 2.298064 7.752217 24 C 8.842344 7.968568 6.989950 1.332645 6.837374 25 C 10.262442 9.269792 8.351271 2.430962 5.370098 26 C 11.269232 10.438366 9.436132 3.704618 4.818498 27 C 12.583725 11.653968 10.700477 4.843757 3.498982 28 C 12.974710 11.826410 10.995215 5.043823 2.586985 29 C 12.117565 10.814572 10.085954 4.204694 3.500366 30 C 10.749775 9.497691 8.737533 2.823694 4.818168 31 C 14.377154 13.174346 12.375906 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865740 16.320041 33 H 2.146638 3.226606 2.126069 6.599995 14.041987 34 H 3.986619 4.119349 3.586009 5.788202 13.128242 35 H 6.246955 5.343552 5.862461 7.799068 14.376477 36 H 6.182183 4.674794 4.144178 2.545855 9.701793 37 H 9.183065 8.835873 7.652649 3.329590 7.685616 38 H 11.127257 10.504570 9.411464 4.059603 5.615660 39 H 13.387685 12.560092 11.556558 5.802916 3.480617 40 H 12.604450 11.153050 10.533928 4.841950 3.481944 41 H 10.143183 8.746785 8.094937 2.463343 5.634117 42 H 4.202122 2.490420 2.046795 4.746051 11.935385 43 H 4.000006 3.233960 2.078026 4.609264 11.868562 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249276 3.197754 1.546399 0.000000 15 C 3.984046 3.592354 2.540080 1.555157 0.000000 16 C 4.081723 3.709263 3.552287 2.553961 1.394116 17 C 4.485630 4.663093 4.678778 3.815436 2.384124 18 C 4.847800 5.426175 5.058392 4.340417 2.785649 19 C 4.741971 5.335279 4.410792 3.855618 2.433616 20 C 4.282417 4.464681 3.141439 2.575060 1.390604 21 C 5.592756 4.603354 2.497442 1.472522 2.425417 22 C 6.770790 5.501938 3.562968 2.556026 3.608964 23 C 8.786020 7.184750 5.606674 4.706807 5.825929 24 C 8.968064 7.606337 5.666943 4.772798 5.748174 25 C 10.324671 9.031847 6.987475 6.140734 7.022879 26 C 11.442087 10.006124 8.098160 7.267250 8.223399 27 C 12.700819 11.326662 9.333764 8.525220 9.418233 28 C 12.948108 11.755963 9.596194 8.809801 9.573121 29 C 11.978231 10.945869 8.685511 7.912896 8.569991 30 C 10.639245 9.576092 7.346319 6.542738 7.242261 31 C 14.317995 13.163543 10.968465 10.203218 10.926074 32 H 1.077335 3.125969 4.441443 5.199539 4.728759 33 H 3.142880 1.075933 2.840743 3.308823 3.995761 34 H 4.282108 3.495289 3.790393 2.785244 2.174722 35 H 5.598798 6.358745 6.126812 5.422442 3.867315 36 H 5.844247 5.198172 2.903765 2.187073 2.666865 37 H 9.624070 7.911682 6.513326 5.650287 6.786145 38 H 11.426893 9.846742 8.134384 7.308614 8.355210 39 H 13.573567 12.114423 10.208663 9.407718 10.344268 40 H 12.357067 11.479123 9.141021 8.408391 8.944435 41 H 9.923943 9.025095 6.717560 5.936744 6.512912 42 H 3.739528 3.331358 1.083224 2.176254 2.843717 43 H 4.119797 2.786502 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550702 4.677725 4.974499 4.273515 2.991215 22 C 4.497211 5.667527 6.084632 5.491586 4.283302 23 C 6.433446 7.632064 8.226978 7.791537 6.642431 24 C 6.547995 7.637599 8.002289 7.396744 6.291635 25 C 7.853334 8.855834 9.102860 8.433915 7.407384 26 C 8.964080 10.004516 10.345981 9.747416 8.710722 27 C 10.189041 11.167669 11.419654 10.775172 9.795622 28 C 10.430978 11.308470 11.391165 10.650544 9.754432 29 C 9.500120 10.312214 10.280143 9.467316 8.615190 30 C 8.177337 9.045241 9.079717 8.286938 7.365947 31 C 11.789940 12.620300 12.642752 11.881127 11.038015 32 H 4.729232 4.848762 5.041815 5.011858 4.815542 33 H 4.036450 5.143750 6.065115 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948716 4.855136 4.842916 3.902199 2.688039 37 H 7.290113 8.496609 9.169825 8.804048 7.668150 38 H 8.999364 10.108084 10.586724 10.078861 8.998280 39 H 11.063573 12.066970 12.379546 11.778179 10.786654 40 H 9.919654 10.634326 10.463409 9.584557 8.825386 41 H 7.519206 8.317544 8.238562 7.371682 6.491840 42 H 4.060299 5.003692 5.087462 4.185638 2.943758 43 H 4.395974 5.619329 6.096596 5.470390 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792431 3.598290 2.551851 1.467538 0.000000 26 C 6.004180 4.716136 3.012332 2.499826 1.397100 27 C 7.200494 5.971301 4.393824 3.765317 2.413226 28 C 7.394433 6.315386 5.204326 4.250429 2.783114 29 C 6.455593 5.537948 4.960781 3.745437 2.413816 30 C 5.092611 4.157582 3.789333 2.470634 1.398124 31 C 8.773063 7.727935 6.606959 5.678413 4.211122 32 H 6.503656 7.732524 9.807535 9.938760 11.272442 33 H 4.631631 5.287277 6.662882 7.261676 8.710589 34 H 3.879965 4.602661 6.243942 6.587558 7.955473 35 H 6.012229 7.084227 9.178124 8.922910 9.965458 36 H 1.080704 2.083065 4.441432 3.854081 4.912416 37 H 4.818310 3.473108 1.077488 2.232654 2.933936 38 H 6.183196 4.826872 2.704195 2.736410 2.159553 39 H 8.131416 6.855859 5.044654 4.638417 3.393148 40 H 6.937093 6.179307 5.903194 4.610612 3.394477 41 H 4.466055 3.771742 4.062183 2.659465 2.142663 42 H 2.683857 3.863077 6.046910 5.865850 7.061312 43 H 2.811376 3.521795 5.224714 5.426342 6.748054 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423535 13.663364 13.857824 12.841814 11.519269 33 H 9.571735 10.922366 11.468960 10.768541 9.397755 34 H 8.950854 10.230301 10.611998 9.794536 8.452740 35 H 11.205037 12.235153 12.155563 11.027884 9.879929 36 H 6.234440 7.305034 7.293899 6.206736 4.909735 37 H 2.874395 4.204697 5.250115 5.291918 4.306345 38 H 1.080104 2.124025 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256104 9.406234 9.520419 8.510181 7.224787 43 H 7.745621 8.999761 9.366543 8.566506 7.241157 31 32 33 34 35 31 C 0.000000 32 H 15.211905 0.000000 33 H 12.888572 4.154640 0.000000 34 H 11.997306 5.009410 3.572255 0.000000 35 H 13.365386 5.625239 7.019789 4.248423 0.000000 36 H 8.610300 6.655278 5.400993 4.512645 5.829791 37 H 6.580145 10.663072 7.284527 6.992194 10.106251 38 H 4.566832 12.441869 9.307482 8.857442 11.472540 39 H 2.665477 14.556783 11.644471 11.036666 13.196269 40 H 2.667042 13.167240 11.389162 10.313656 11.154573 41 H 4.582822 10.756412 8.957259 7.908351 9.025039 42 H 10.843715 4.579111 3.826537 4.525508 6.120840 43 H 10.742678 5.144391 2.779159 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585169 2.201496 0.000000 39 H 8.301857 4.644656 2.446031 0.000000 40 H 6.531424 6.313596 4.946141 4.292323 0.000000 41 H 4.104432 4.788719 4.288762 4.944385 2.472119 42 H 2.671296 7.015215 8.421331 10.333213 8.852939 43 H 3.371086 6.043240 7.693384 9.814041 9.103047 41 42 43 41 H 0.000000 42 H 6.493633 0.000000 43 H 6.735260 1.779717 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): 0.3356621 0.0584122 0.0556087 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 2821.9891197233 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 = 2821.9539296008 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2687. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2001 738. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2687. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3190 992. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.44D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001221 -0.000000266 -0.000000570 2 9 -0.000001743 0.000002887 0.000000626 3 9 0.000001044 -0.000000006 0.000000398 4 8 -0.000001630 0.000000079 -0.000000590 5 1 -0.000001761 0.000000694 -0.000000358 6 7 -0.000002467 -0.000000421 -0.000001129 7 7 -0.000000862 -0.000000648 -0.000000617 8 7 -0.000001228 -0.000000775 -0.000000811 9 7 0.000000610 -0.000000299 0.000000115 10 7 0.000003634 -0.000000761 0.000001052 11 6 -0.000001569 -0.000000433 -0.000000805 12 6 -0.000002165 -0.000000646 -0.000001140 13 6 -0.000000643 -0.000000957 -0.000000685 14 6 -0.000000696 -0.000000050 -0.000000322 15 6 -0.000000490 0.000000727 0.000000159 16 6 -0.000001205 0.000001493 0.000000213 17 6 -0.000001041 0.000002184 0.000000578 18 6 -0.000000152 0.000002195 0.000000924 19 6 0.000000562 0.000001526 0.000000859 20 6 0.000000352 0.000000718 0.000000489 21 6 0.000000031 -0.000000159 -0.000000043 22 6 -0.000000106 -0.000000222 -0.000000125 23 6 -0.000000607 -0.000000370 -0.000000426 24 6 0.000000353 -0.000000373 -0.000000052 25 6 0.000001031 -0.000000469 0.000000185 26 6 0.000000773 -0.000000603 0.000000018 27 6 0.000001430 -0.000000697 0.000000247 28 6 0.000002383 -0.000000617 0.000000646 29 6 0.000002670 -0.000000472 0.000000796 30 6 0.000001991 -0.000000408 0.000000578 31 6 0.000003074 -0.000000694 0.000000881 32 1 -0.000001540 -0.000000279 -0.000000714 33 1 -0.000002631 -0.000000713 -0.000001331 34 1 -0.000001928 0.000001507 -0.000000064 35 1 -0.000000027 0.000002814 0.000001254 36 1 0.000000755 -0.000000207 0.000000199 37 1 -0.000001019 -0.000000430 -0.000000599 38 1 0.000000035 -0.000000651 -0.000000269 39 1 0.000001228 -0.000000789 0.000000119 40 1 0.000003392 -0.000000431 0.000001109 41 1 0.000002195 -0.000000299 0.000000713 42 1 0.000000078 -0.000001186 -0.000000500 43 1 -0.000000890 -0.000001494 -0.000001007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003634 RMS 0.000001160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000045 RMS 0.000000011 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= -1.05D-11 DEPred=-3.86D-12 R= 2.71D+00 Trust test= 2.71D+00 RLast= 8.94D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00089 0.00346 0.00512 0.00618 0.00961 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01973 0.02088 0.02119 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02326 0.02383 0.02478 0.02504 0.02517 Eigenvalues --- 0.02724 0.02939 0.03939 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07141 0.07338 Eigenvalues --- 0.07947 0.08365 0.09125 0.11870 0.12707 Eigenvalues --- 0.14211 0.15808 0.15870 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16099 Eigenvalues --- 0.16142 0.16756 0.20178 0.21427 0.22088 Eigenvalues --- 0.22718 0.23006 0.23188 0.23739 0.23818 Eigenvalues --- 0.24025 0.24399 0.24804 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33117 0.34248 0.34730 Eigenvalues --- 0.34949 0.35365 0.35519 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38014 0.40979 Eigenvalues --- 0.41089 0.41391 0.42084 0.42497 0.42970 Eigenvalues --- 0.44026 0.45216 0.45580 0.46210 0.46382 Eigenvalues --- 0.46631 0.47178 0.47474 0.47844 0.49753 Eigenvalues --- 0.50297 0.52079 0.52447 0.52611 0.53458 Eigenvalues --- 0.53977 0.54752 0.55082 0.57035 0.57640 Eigenvalues --- 0.60902 0.67164 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-2.59260626D-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= 8.93653451D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002603 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 3.33857 -0.00000 0.00000 -0.00000 -0.00000 3.33857 R2 3.16845 -0.00000 0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 0.00000 0.00000 -0.00000 -0.00000 2.54961 R4 2.60348 0.00000 0.00000 0.00000 0.00000 2.60348 R5 1.82366 -0.00000 0.00000 -0.00000 -0.00000 1.82366 R6 2.66043 0.00000 0.00000 -0.00000 -0.00000 2.66043 R7 2.56481 -0.00000 0.00000 0.00000 0.00000 2.56481 R8 2.49036 -0.00000 0.00000 -0.00000 -0.00000 2.49036 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48893 -0.00000 0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 0.00000 0.00000 0.00000 0.00000 2.53972 R12 2.71945 0.00000 0.00000 -0.00000 -0.00000 2.71945 R13 2.53348 -0.00000 0.00000 -0.00000 -0.00000 2.53348 R14 2.51833 -0.00000 0.00000 0.00000 0.00000 2.51833 R15 2.19015 -0.00000 0.00000 0.00000 0.00000 2.19015 R16 2.03587 -0.00000 0.00000 -0.00000 -0.00000 2.03587 R17 2.03322 -0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92227 0.00000 0.00000 -0.00000 -0.00000 2.92227 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05588 0.00000 0.00000 -0.00000 -0.00000 2.05588 R21 2.93882 -0.00000 0.00000 -0.00000 -0.00000 2.93882 R22 2.78266 0.00000 0.00000 0.00000 0.00000 2.78266 R23 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R24 2.62786 0.00000 0.00000 0.00000 0.00000 2.62786 R25 2.61310 0.00000 0.00000 -0.00000 -0.00000 2.61310 R26 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R27 2.63003 0.00000 0.00000 0.00000 0.00000 2.63003 R28 2.61775 0.00000 0.00000 0.00000 0.00000 2.61775 R29 2.05252 -0.00000 0.00000 -0.00000 -0.00000 2.05252 R30 2.58171 0.00000 0.00000 0.00000 0.00000 2.58171 R31 2.60113 -0.00000 0.00000 0.00000 0.00000 2.60113 R32 2.04223 -0.00000 0.00000 -0.00000 -0.00000 2.04223 R33 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R34 2.03616 -0.00000 0.00000 -0.00000 -0.00000 2.03616 R35 2.77325 0.00000 0.00000 0.00000 0.00000 2.77325 R36 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R37 2.64207 0.00000 0.00000 0.00000 0.00000 2.64207 R38 2.61230 0.00000 0.00000 -0.00000 -0.00000 2.61230 R39 2.04110 -0.00000 0.00000 -0.00000 -0.00000 2.04110 R40 2.64058 0.00000 0.00000 -0.00000 -0.00000 2.64058 R41 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R42 2.64229 0.00000 0.00000 0.00000 0.00000 2.64229 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61004 0.00000 0.00000 -0.00000 -0.00000 2.61004 R45 2.04086 0.00000 0.00000 -0.00000 -0.00000 2.04086 R46 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 A1 1.55281 -0.00000 0.00000 0.00000 0.00000 1.55281 A2 1.90712 0.00000 0.00000 0.00000 0.00000 1.90712 A3 1.78887 -0.00000 0.00000 -0.00000 -0.00000 1.78887 A4 1.78510 0.00000 0.00000 0.00000 0.00000 1.78510 A5 1.91589 -0.00000 0.00000 -0.00000 -0.00000 1.91589 A6 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A7 2.25339 0.00000 0.00000 0.00000 0.00000 2.25339 A8 1.95723 -0.00000 0.00000 0.00000 0.00000 1.95723 A9 2.01034 -0.00000 0.00000 -0.00000 -0.00000 2.01034 A10 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 -0.00000 0.00000 -0.00000 -0.00000 2.12192 A12 1.92446 0.00000 0.00000 0.00000 0.00000 1.92446 A13 2.21970 -0.00000 0.00000 -0.00000 -0.00000 2.21970 A14 2.13902 -0.00000 0.00000 -0.00000 -0.00000 2.13902 A15 1.92989 0.00000 0.00000 -0.00000 -0.00000 1.92989 A16 1.87877 -0.00000 0.00000 0.00000 0.00000 1.87877 A17 1.91740 0.00000 0.00000 0.00000 0.00000 1.91740 A18 1.92798 -0.00000 0.00000 0.00000 0.00000 1.92798 A19 1.88826 -0.00000 0.00000 -0.00000 -0.00000 1.88826 A20 1.92181 -0.00000 0.00000 -0.00000 -0.00000 1.92181 A21 1.83125 0.00000 0.00000 -0.00000 -0.00000 1.83125 A22 1.95281 -0.00000 0.00000 -0.00000 -0.00000 1.95281 A23 1.95658 -0.00000 0.00000 0.00000 0.00000 1.95658 A24 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A25 1.94803 0.00000 0.00000 0.00000 0.00000 1.94803 A26 1.85764 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2.04278 A45 2.01429 0.00000 0.00000 0.00000 0.00000 2.01429 A46 1.96825 0.00000 0.00000 -0.00000 -0.00000 1.96825 A47 2.19335 0.00000 0.00000 0.00000 0.00000 2.19335 A48 2.12024 -0.00000 0.00000 0.00000 0.00000 2.12024 A49 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A50 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10017 A51 2.22961 0.00000 0.00000 0.00000 0.00000 2.22961 A52 1.99306 -0.00000 0.00000 -0.00000 -0.00000 1.99306 A53 2.10157 -0.00000 0.00000 -0.00000 -0.00000 2.10157 A54 2.18851 0.00000 0.00000 0.00000 0.00000 2.18851 A55 2.12087 0.00000 0.00000 0.00000 0.00000 2.12087 A56 2.07865 -0.00000 0.00000 -0.00000 -0.00000 2.07865 A57 2.08366 -0.00000 0.00000 -0.00000 -0.00000 2.08366 A58 2.10324 0.00000 0.00000 0.00000 0.00000 2.10324 A59 2.10828 0.00000 0.00000 0.00000 0.00000 2.10828 A60 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07165 A61 2.08848 0.00000 0.00000 0.00000 0.00000 2.08848 A62 2.09983 0.00000 0.00000 -0.00000 -0.00000 2.09983 A63 2.09488 -0.00000 0.00000 0.00000 0.00000 2.09488 A64 2.09907 -0.00000 0.00000 -0.00000 -0.00000 2.09907 A65 2.09150 0.00000 0.00000 0.00000 0.00000 2.09150 A66 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A67 2.08761 -0.00000 0.00000 0.00000 0.00000 2.08761 A68 2.09416 0.00000 0.00000 -0.00000 -0.00000 2.09416 A69 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A70 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A71 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A73 3.14200 0.00000 0.00000 -0.00000 -0.00000 3.14200 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00594 0.00000 0.00000 0.00000 0.00000 -0.00594 D2 3.08046 0.00000 0.00000 0.00000 0.00000 3.08046 D3 0.00231 -0.00000 0.00000 0.00000 0.00000 0.00231 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13793 D5 -2.84931 -0.00000 0.00000 -0.00000 -0.00000 -2.84931 D6 -0.76889 0.00000 0.00000 -0.00000 -0.00000 -0.76889 D7 1.31659 -0.00000 0.00000 -0.00000 -0.00000 1.31659 D8 0.00314 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0.00000 -0.00000 -0.00000 0.00804 D27 -3.08098 -0.00000 0.00000 -0.00000 -0.00000 -3.08098 D28 -0.00635 0.00000 0.00000 0.00000 0.00000 -0.00634 D29 -3.13879 0.00000 0.00000 -0.00000 -0.00000 -3.13879 D30 1.21141 0.00000 0.00000 0.00000 0.00000 1.21141 D31 -0.89141 0.00000 0.00000 0.00000 0.00000 -0.89141 D32 -2.94889 0.00000 0.00000 0.00000 0.00000 -2.94889 D33 -2.99383 -0.00000 0.00000 0.00000 0.00000 -2.99383 D34 1.18653 0.00000 0.00000 0.00000 0.00000 1.18653 D35 -0.87095 -0.00000 0.00000 0.00000 0.00000 -0.87095 D36 -0.88908 -0.00000 0.00000 0.00000 0.00000 -0.88908 D37 -2.99190 0.00000 0.00000 0.00000 0.00000 -2.99190 D38 1.23380 -0.00000 0.00000 0.00000 0.00000 1.23380 D39 -0.06905 -0.00000 0.00000 0.00000 0.00000 -0.06905 D40 -3.12420 -0.00000 0.00000 0.00000 0.00000 -3.12420 D41 1.95869 -0.00000 0.00000 0.00000 0.00000 1.95869 D42 -1.09646 -0.00000 0.00000 0.00000 0.00000 -1.09646 D43 -2.21183 0.00000 0.00000 0.00000 0.00000 -2.21183 D44 1.01621 0.00000 0.00000 0.00000 0.00000 1.01622 D45 0.10710 -0.00000 0.00000 -0.00000 -0.00000 0.10710 D46 -3.02570 -0.00000 0.00000 -0.00000 -0.00000 -3.02571 D47 -1.94156 -0.00000 0.00000 -0.00000 -0.00000 -1.94156 D48 1.20882 -0.00000 0.00000 -0.00000 -0.00000 1.20882 D49 2.24751 -0.00000 0.00000 -0.00000 -0.00000 2.24751 D50 -0.88530 -0.00000 0.00000 -0.00000 -0.00000 -0.88530 D51 -3.08673 -0.00000 0.00000 -0.00000 -0.00000 -3.08673 D52 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D53 -0.02846 -0.00000 0.00000 0.00000 0.00000 -0.02846 D54 3.05321 0.00000 0.00000 0.00000 0.00000 3.05321 D55 0.03888 0.00000 0.00000 0.00000 0.00000 0.03888 D56 3.13427 0.00000 0.00000 0.00000 0.00000 3.13427 D57 -3.01772 0.00000 0.00000 0.00000 0.00000 -3.01772 D58 0.07767 -0.00000 0.00000 0.00000 0.00000 0.07767 D59 3.13592 0.00000 0.00000 0.00000 0.00000 3.13592 D60 -0.05089 0.00000 0.00000 -0.00000 -0.00000 -0.05089 D61 0.05206 -0.00000 0.00000 0.00000 0.00000 0.05206 D62 -3.13475 -0.00000 0.00000 -0.00000 -0.00000 -3.13475 D63 -3.10158 -0.00000 0.00000 -0.00000 -0.00000 -3.10158 D64 0.08206 -0.00000 0.00000 0.00000 0.00000 0.08206 D65 0.08592 -0.00000 0.00000 0.00000 0.00000 0.08592 D66 -3.01363 -0.00000 0.00000 0.00000 0.00000 -3.01363 D67 -0.03782 -0.00000 0.00000 -0.00000 -0.00000 -0.03782 D68 3.05958 -0.00000 0.00000 -0.00000 -0.00000 3.05958 D69 3.05048 -0.00000 0.00000 -0.00000 -0.00000 3.05048 D70 -0.04363 0.00000 0.00000 -0.00000 -0.00000 -0.04363 D71 0.08518 -0.00000 0.00000 0.00000 0.00000 0.08518 D72 -3.11610 0.00000 0.00000 0.00000 0.00000 -3.11610 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01683 -0.00000 0.00000 0.00000 0.00000 0.01683 D75 0.00174 -0.00000 0.00000 -0.00000 -0.00000 0.00174 D76 3.13365 -0.00000 0.00000 0.00000 0.00000 3.13365 D77 -3.13333 0.00000 0.00000 -0.00000 -0.00000 -3.13333 D78 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D79 -3.08871 -0.00000 0.00000 -0.00004 -0.00004 -3.08876 D80 0.05393 -0.00000 0.00000 -0.00004 -0.00004 0.05389 D81 0.06312 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0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D106 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 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=-3.531493D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232998 5.345030 7.761934 2 9 0 -0.190510 7.364945 1.404124 3 9 0 2.984915 10.101591 4.850506 4 8 0 2.750460 5.900376 5.089310 5 1 0 1.807522 5.708601 5.015880 6 7 0 4.881590 6.221712 1.538578 7 7 0 4.823720 8.230833 2.567274 8 7 0 4.701907 7.230231 3.467402 9 7 0 1.897491 7.717778 8.766771 10 7 0 -0.126128 9.166921 15.928868 11 6 0 4.932422 7.573724 1.431009 12 6 0 4.726903 6.044485 2.835254 13 6 0 4.432869 7.515271 4.852067 14 6 0 2.936214 7.293472 5.171724 15 6 0 2.054723 8.057728 4.143425 16 6 0 1.276309 7.346428 3.231460 17 6 0 0.556276 8.057437 2.289050 18 6 0 0.540319 9.448879 2.264298 19 6 0 1.343752 10.158558 3.141665 20 6 0 2.091766 9.443498 4.033641 21 6 0 2.580969 7.822247 6.499324 22 6 0 2.227455 7.106035 7.620356 23 6 0 1.797238 5.503446 9.373221 24 6 0 1.660103 6.849269 9.749259 25 6 0 1.279791 7.324116 11.084756 26 6 0 1.086431 6.437879 12.147340 27 6 0 0.724759 6.907747 13.396084 28 6 0 0.552446 8.280027 13.595319 29 6 0 0.745442 9.175295 12.538756 30 6 0 1.106546 8.695446 11.294974 31 6 0 0.178041 8.769364 14.883566 32 1 0 5.059803 8.087038 0.492428 33 1 0 4.632995 5.108155 3.356886 34 1 0 1.257850 6.267782 3.199761 35 1 0 -0.142558 9.934014 1.572894 36 1 0 2.587619 8.896364 6.618275 37 1 0 1.651099 4.629205 9.985859 38 1 0 1.220022 5.374654 12.011953 39 1 0 0.576695 6.220009 14.215261 40 1 0 0.611385 10.235038 12.697902 41 1 0 1.257388 9.376962 10.471300 42 1 0 4.710496 8.546199 5.035050 43 1 0 5.017471 6.852214 5.486242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097549 0.000000 3 F 5.627315 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802503 4.447515 4.551040 0.965040 0.000000 6 N 6.820100 5.201083 5.442399 4.153633 4.669562 7 N 6.482607 5.219692 3.477655 4.011247 4.631931 8 N 5.300236 5.311404 3.620186 2.864829 3.618095 9 N 2.598499 7.661124 4.711920 4.189777 4.256063 10 N 9.320469 14.636238 11.544795 11.680800 11.610008 11 C 7.234264 5.127255 4.677163 4.576486 5.108326 12 C 5.566055 5.288922 4.853440 3.001310 3.659335 13 C 4.244609 5.769449 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407840 1.951935 15 C 4.525939 3.608988 2.354272 2.456200 2.518072 16 C 5.044407 2.343300 3.623751 2.777732 2.479681 17 C 6.334114 1.349196 4.078959 4.160386 3.810282 18 C 7.066169 2.369977 3.618087 5.045522 4.813179 19 C 6.731099 3.630053 2.369978 4.889199 4.850761 20 C 5.542341 4.055062 1.377705 3.755267 3.872343 21 C 2.802119 5.818186 2.842039 2.389656 2.695612 22 C 1.766696 6.674963 4.149599 2.851902 2.985375 23 C 1.676672 8.421569 6.558084 4.406595 4.362180 24 C 2.557422 8.563409 6.027480 4.878976 4.871112 25 C 3.983282 9.791736 7.034749 6.335241 6.302352 26 C 4.662695 10.858486 8.382769 7.271430 7.204827 27 C 6.038254 12.035525 9.398715 8.609341 8.534526 28 C 6.742911 12.248045 9.257795 9.101989 9.044016 29 C 6.300935 11.319603 8.061169 8.380898 8.351027 30 C 4.997655 10.063871 6.858329 7.001795 6.988536 31 C 8.164959 13.557418 10.503127 10.525013 10.459193 32 H 8.267717 5.377582 5.230337 5.589801 6.057715 33 H 5.022005 5.672088 5.466395 2.678216 3.331080 34 H 4.755607 2.554570 4.517278 2.435830 1.978158 35 H 8.062646 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103328 2.176103 3.367521 3.652130 37 H 2.407666 9.193584 7.622200 5.176936 5.088247 38 H 4.369171 10.884709 8.760428 7.109262 7.028635 39 H 6.719699 12.885058 10.419445 9.386714 9.295433 40 H 7.134816 11.680321 8.199578 9.014190 8.996268 41 H 4.954691 9.399910 5.924758 6.578886 6.597054 42 H 4.880715 6.212797 2.330436 3.293185 4.059507 43 H 3.899189 6.636991 3.885086 2.490560 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961773 6.874577 6.015461 0.000000 10 N 15.518760 14.279686 13.503660 7.582260 0.000000 11 C 1.357237 1.317083 2.077985 7.940087 15.437458 12 C 1.317841 2.204837 1.343961 6.781473 14.308887 13 C 3.585227 2.425917 1.439071 4.668411 12.091646 14 C 4.258275 3.350297 2.454870 3.766078 11.340365 15 C 4.259972 3.190856 2.854705 4.638494 12.036739 16 C 4.138706 3.715837 3.435680 5.582423 12.903689 17 C 4.758302 4.280018 4.388512 6.623828 13.701870 18 C 5.457830 4.463514 4.867102 6.864459 13.683717 19 C 5.530366 4.019481 4.467484 6.156773 12.909548 20 C 4.938457 3.329319 3.468719 5.041664 12.103386 21 C 5.697680 4.545095 3.747187 2.370522 9.902163 22 C 6.694362 5.791321 4.835842 1.340661 8.877948 23 C 8.450489 7.932159 6.804233 2.298064 7.752219 24 C 8.842346 7.968570 6.989952 1.332645 6.837375 25 C 10.262444 9.269793 8.351274 2.430962 5.370098 26 C 11.269240 10.438375 9.436144 3.704619 4.818498 27 C 12.583732 11.653976 10.700487 4.843757 3.498982 28 C 12.974712 11.826411 10.995218 5.043822 2.586985 29 C 12.117561 10.814565 10.085948 4.204693 3.500366 30 C 10.749771 9.497683 8.737526 2.823692 4.818168 31 C 14.377156 13.174346 12.375908 6.440304 1.158976 32 H 2.146073 2.093179 3.116517 8.865739 16.320040 33 H 2.146638 3.226606 2.126069 6.599998 14.041992 34 H 3.986620 4.119349 3.586010 5.788198 13.128235 35 H 6.246954 5.343551 5.862461 7.799063 14.376463 36 H 6.182182 4.674793 4.144178 2.545855 9.701792 37 H 9.183066 8.835873 7.652650 3.329590 7.685620 38 H 11.127271 10.504587 9.411485 4.059605 5.615660 39 H 13.387696 12.560105 11.556574 5.802917 3.480617 40 H 12.604441 11.153037 10.533915 4.841948 3.481945 41 H 10.143173 8.746769 8.094922 2.463340 5.634117 42 H 4.202122 2.490420 2.046795 4.746054 11.935388 43 H 4.000006 3.233961 2.078026 4.609268 11.868568 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513405 0.000000 14 C 4.249276 3.197754 1.546399 0.000000 15 C 3.984045 3.592354 2.540081 1.555157 0.000000 16 C 4.081722 3.709263 3.552287 2.553961 1.394116 17 C 4.485629 4.663094 4.678778 3.815436 2.384124 18 C 4.847799 5.426175 5.058393 4.340417 2.785649 19 C 4.741969 5.335279 4.410792 3.855618 2.433616 20 C 4.282415 4.464680 3.141439 2.575060 1.390604 21 C 5.592755 4.603355 2.497443 1.472522 2.425417 22 C 6.770790 5.501939 3.562969 2.556026 3.608962 23 C 8.786021 7.184753 5.606677 4.706807 5.825927 24 C 8.968065 7.606340 5.666946 4.772798 5.748172 25 C 10.324672 9.031851 6.987478 6.140734 7.022876 26 C 11.442095 10.006135 8.098174 7.267252 8.223391 27 C 12.700826 11.326672 9.333777 8.525222 9.418225 28 C 12.948108 11.755967 9.596197 8.809801 9.573117 29 C 11.978225 10.945865 8.685504 7.912894 8.569992 30 C 10.639238 9.576087 7.346311 6.542736 7.242263 31 C 14.317995 13.163546 10.968468 10.203217 10.926069 32 H 1.077335 3.125969 4.441443 5.199538 4.728757 33 H 3.142880 1.075933 2.840743 3.308824 3.995762 34 H 4.282108 3.495290 3.790393 2.785244 2.174722 35 H 5.598797 6.358746 6.126812 5.422442 3.867315 36 H 5.844245 5.198172 2.903765 2.187073 2.666865 37 H 9.624071 7.911684 6.513328 5.650286 6.786142 38 H 11.426907 9.846760 8.134408 7.308618 8.355199 39 H 13.573577 12.114437 10.208681 9.407720 10.344257 40 H 12.357056 11.479114 9.141007 8.408388 8.944439 41 H 9.923931 9.025084 6.717541 5.936740 6.512920 42 H 3.739528 3.331358 1.083224 2.176254 2.843718 43 H 4.119797 2.786502 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550701 4.677724 4.974498 4.273515 2.991214 22 C 4.497208 5.667524 6.084629 5.491584 4.283301 23 C 6.433442 7.632059 8.226972 7.791534 6.642429 24 C 6.547990 7.637592 8.002283 7.396740 6.291633 25 C 7.853329 8.855827 9.102852 8.433910 7.407381 26 C 8.964063 10.004494 10.345960 9.747402 8.710714 27 C 10.189025 11.167648 11.419634 10.775158 9.795614 28 C 10.430972 11.308460 11.391155 10.650536 9.754427 29 C 9.500123 10.312219 10.280147 9.467317 8.615189 30 C 8.177342 9.045248 9.079724 8.286941 7.365948 31 C 11.789933 12.620290 12.642742 11.881118 11.038010 32 H 4.729231 4.848761 5.041812 5.011855 4.815539 33 H 4.036451 5.143751 6.065116 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948715 4.855135 4.842915 3.902199 2.688039 37 H 7.290108 8.496604 9.169820 8.804044 7.668148 38 H 8.999340 10.108052 10.586694 10.078842 8.998271 39 H 11.063551 12.066940 12.379517 11.778160 10.786644 40 H 9.919663 10.634339 10.463422 9.584564 8.825388 41 H 7.519223 8.317566 8.238582 7.371695 6.491845 42 H 4.060300 5.003693 5.087463 4.185639 2.943758 43 H 4.395974 5.619329 6.096597 5.470390 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515219 2.218117 1.404084 0.000000 25 C 4.792430 3.598290 2.551851 1.467539 0.000000 26 C 6.004182 4.716137 3.012333 2.499826 1.397100 27 C 7.200495 5.971301 4.393825 3.765318 2.413226 28 C 7.394432 6.315386 5.204328 4.250430 2.783114 29 C 6.455590 5.537947 4.960783 3.745437 2.413816 30 C 5.092608 4.157581 3.789335 2.470634 1.398124 31 C 8.773062 7.727935 6.606961 5.678414 4.211122 32 H 6.503655 7.732524 9.807536 9.938760 11.272442 33 H 4.631632 5.287279 6.662886 7.261680 8.710593 34 H 3.879964 4.602658 6.243937 6.587553 7.955468 35 H 6.012227 7.084224 9.178118 8.922903 9.965449 36 H 1.080704 2.083065 4.441432 3.854082 4.912416 37 H 4.818310 3.473108 1.077488 2.232655 2.933938 38 H 6.183201 4.826875 2.704195 2.736411 2.159554 39 H 8.131418 6.855860 5.044655 4.638417 3.393148 40 H 6.937089 6.179305 5.903196 4.610612 3.394477 41 H 4.466050 3.771739 4.062185 2.659465 2.142663 42 H 2.683857 3.863078 6.046912 5.865854 7.061315 43 H 2.811377 3.521798 5.224719 5.426347 6.748060 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785012 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423541 13.663370 13.857824 12.841808 11.519262 33 H 9.571747 10.922377 11.468965 10.768539 9.397751 34 H 8.950837 10.230285 10.611991 9.794540 8.452746 35 H 11.205012 12.235128 12.155551 11.027889 9.879937 36 H 6.234443 7.305035 7.293898 6.206732 4.909731 37 H 2.874396 4.204699 5.250119 5.291922 4.306349 38 H 1.080104 2.124024 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139423 1.079656 42 H 8.256121 9.406249 9.520422 8.510171 7.224775 43 H 7.745642 8.999781 9.366549 8.566498 7.241147 31 32 33 34 35 31 C 0.000000 32 H 15.211904 0.000000 33 H 12.888577 4.154640 0.000000 34 H 11.997300 5.009410 3.572257 0.000000 35 H 13.365373 5.625237 7.019790 4.248423 0.000000 36 H 8.610298 6.655276 5.400994 4.512644 5.829790 37 H 6.580149 10.663072 7.284530 6.992189 10.106245 38 H 4.566831 12.441881 9.307501 8.857417 11.472504 39 H 2.665477 14.556792 11.644487 11.036643 13.196234 40 H 2.667042 13.167229 11.389155 10.313667 11.154589 41 H 4.582822 10.756400 8.957249 7.908367 9.025064 42 H 10.843718 4.579111 3.826537 4.525509 6.120841 43 H 10.742684 5.144391 2.779158 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585175 2.201494 0.000000 39 H 8.301860 4.644657 2.446030 0.000000 40 H 6.531418 6.313601 4.946141 4.292323 0.000000 41 H 4.104424 4.788723 4.288762 4.944385 2.472119 42 H 2.671296 7.015217 8.421359 10.333235 8.852920 43 H 3.371087 6.043243 7.693420 9.814069 9.103029 41 42 43 41 H 0.000000 42 H 6.493607 0.000000 43 H 6.735234 1.779717 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): 0.3356619 0.0584122 0.0556087 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 2821.9892616888 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 = 2821.9540715645 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1149. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 3072 3050. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 1689 218. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.43D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001188 -0.000000250 -0.000000583 2 9 -0.000001738 0.000002894 0.000000628 3 9 0.000001004 -0.000000040 0.000000367 4 8 -0.000001608 0.000000066 -0.000000588 5 1 -0.000001769 0.000000708 -0.000000370 6 7 -0.000002414 -0.000000428 -0.000001125 7 7 -0.000000825 -0.000000633 -0.000000609 8 7 -0.000001230 -0.000000799 -0.000000837 9 7 0.000000634 -0.000000281 0.000000106 10 7 0.000003635 -0.000000759 0.000001059 11 6 -0.000001626 -0.000000426 -0.000000806 12 6 -0.000002195 -0.000000646 -0.000001116 13 6 -0.000000645 -0.000000957 -0.000000665 14 6 -0.000000692 -0.000000089 -0.000000277 15 6 -0.000000510 0.000000795 0.000000134 16 6 -0.000001241 0.000001482 0.000000181 17 6 -0.000001031 0.000002189 0.000000585 18 6 -0.000000134 0.000002212 0.000000941 19 6 0.000000581 0.000001404 0.000000895 20 6 0.000000388 0.000000810 0.000000481 21 6 0.000000033 -0.000000175 -0.000000080 22 6 -0.000000106 -0.000000213 -0.000000155 23 6 -0.000000665 -0.000000375 -0.000000397 24 6 0.000000334 -0.000000389 -0.000000021 25 6 0.000001048 -0.000000465 0.000000195 26 6 0.000000777 -0.000000602 0.000000030 27 6 0.000001450 -0.000000666 0.000000249 28 6 0.000002386 -0.000000620 0.000000629 29 6 0.000002643 -0.000000489 0.000000813 30 6 0.000001980 -0.000000406 0.000000586 31 6 0.000003074 -0.000000699 0.000000859 32 1 -0.000001535 -0.000000279 -0.000000717 33 1 -0.000002637 -0.000000716 -0.000001332 34 1 -0.000001931 0.000001508 -0.000000067 35 1 -0.000000033 0.000002821 0.000001247 36 1 0.000000767 -0.000000196 0.000000204 37 1 -0.000001025 -0.000000436 -0.000000574 38 1 0.000000059 -0.000000665 -0.000000284 39 1 0.000001237 -0.000000788 0.000000122 40 1 0.000003383 -0.000000438 0.000001105 41 1 0.000002181 -0.000000298 0.000000701 42 1 0.000000074 -0.000001177 -0.000000500 43 1 -0.000000888 -0.000001491 -0.000001013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003635 RMS 0.000001160 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 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= 3.09D-11 DEPred=-3.53D-12 R=-8.76D+00 Trust test=-8.76D+00 RLast= 8.57D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00089 0.00346 0.00512 0.00618 0.00961 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01973 0.02088 0.02119 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02326 0.02383 0.02478 0.02504 0.02517 Eigenvalues --- 0.02724 0.02939 0.03939 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07141 0.07338 Eigenvalues --- 0.07947 0.08365 0.09125 0.11870 0.12707 Eigenvalues --- 0.14211 0.15808 0.15870 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16099 Eigenvalues --- 0.16142 0.16756 0.20178 0.21427 0.22088 Eigenvalues --- 0.22718 0.23006 0.23188 0.23739 0.23818 Eigenvalues --- 0.24025 0.24399 0.24804 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33117 0.34248 0.34730 Eigenvalues --- 0.34949 0.35365 0.35519 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38014 0.40979 Eigenvalues --- 0.41089 0.41391 0.42084 0.42497 0.42970 Eigenvalues --- 0.44026 0.45216 0.45580 0.46210 0.46382 Eigenvalues --- 0.46631 0.47178 0.47474 0.47844 0.49753 Eigenvalues --- 0.50297 0.52079 0.52447 0.52611 0.53458 Eigenvalues --- 0.53977 0.54752 0.55082 0.57035 0.57640 Eigenvalues --- 0.60902 0.67164 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-3.76501351D-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= 8.93653451D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003182 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 3.33857 0.00000 0.00000 0.00000 0.00000 3.33857 R2 3.16845 0.00000 0.00000 0.00000 0.00000 3.16845 R3 2.54961 -0.00000 0.00000 0.00000 0.00000 2.54961 R4 2.60348 -0.00000 0.00000 -0.00000 -0.00000 2.60348 R5 1.82366 0.00000 0.00000 0.00000 0.00000 1.82366 R6 2.66043 -0.00000 0.00000 0.00000 0.00000 2.66043 R7 2.56481 0.00000 0.00000 -0.00000 -0.00000 2.56481 R8 2.49036 0.00000 0.00000 0.00000 0.00000 2.49036 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48893 0.00000 0.00000 0.00000 0.00000 2.48893 R11 2.53972 -0.00000 0.00000 -0.00000 -0.00000 2.53972 R12 2.71945 -0.00000 0.00000 0.00000 0.00000 2.71945 R13 2.53348 0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.51833 0.00000 0.00000 -0.00000 -0.00000 2.51833 R15 2.19015 0.00000 0.00000 -0.00000 -0.00000 2.19015 R16 2.03587 0.00000 0.00000 0.00000 0.00000 2.03587 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92227 -0.00000 0.00000 0.00000 0.00000 2.92227 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05588 -0.00000 0.00000 0.00000 0.00000 2.05588 R21 2.93882 0.00000 0.00000 0.00000 0.00000 2.93882 R22 2.78266 -0.00000 0.00000 -0.00000 -0.00000 2.78266 R23 2.63450 0.00000 0.00000 -0.00000 -0.00000 2.63450 R24 2.62786 -0.00000 0.00000 -0.00000 -0.00000 2.62786 R25 2.61310 -0.00000 0.00000 0.00000 0.00000 2.61310 R26 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R27 2.63003 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R28 2.61775 -0.00000 0.00000 -0.00000 -0.00000 2.61775 R29 2.05252 0.00000 0.00000 0.00000 0.00000 2.05252 R30 2.58171 -0.00000 0.00000 -0.00000 -0.00000 2.58171 R31 2.60113 0.00000 0.00000 -0.00000 -0.00000 2.60113 R32 2.04223 0.00000 0.00000 -0.00000 -0.00000 2.04223 R33 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R34 2.03616 0.00000 0.00000 0.00000 0.00000 2.03616 R35 2.77325 -0.00000 0.00000 -0.00000 -0.00000 2.77325 R36 2.64014 -0.00000 0.00000 -0.00000 -0.00000 2.64014 R37 2.64207 -0.00000 0.00000 -0.00000 -0.00000 2.64207 R38 2.61230 -0.00000 0.00000 0.00000 0.00000 2.61230 R39 2.04110 0.00000 0.00000 0.00000 0.00000 2.04110 R40 2.64058 -0.00000 0.00000 0.00000 0.00000 2.64058 R41 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R42 2.64229 -0.00000 0.00000 -0.00000 -0.00000 2.64229 R43 2.69855 -0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61004 -0.00000 0.00000 0.00000 0.00000 2.61004 R45 2.04086 -0.00000 0.00000 0.00000 0.00000 2.04086 R46 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 A1 1.55281 0.00000 0.00000 -0.00000 -0.00000 1.55281 A2 1.90712 -0.00000 0.00000 -0.00000 -0.00000 1.90712 A3 1.78887 0.00000 0.00000 0.00000 0.00000 1.78887 A4 1.78510 -0.00000 0.00000 -0.00000 -0.00000 1.78510 A5 1.91589 0.00000 0.00000 0.00000 0.00000 1.91589 A6 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A7 2.25339 -0.00000 0.00000 -0.00000 -0.00000 2.25339 A8 1.95723 0.00000 0.00000 -0.00000 -0.00000 1.95723 A9 2.01034 0.00000 0.00000 0.00000 0.00000 2.01034 A10 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A11 2.12192 0.00000 0.00000 0.00000 0.00000 2.12192 A12 1.92446 -0.00000 0.00000 -0.00000 -0.00000 1.92446 A13 2.21970 0.00000 0.00000 0.00000 0.00000 2.21970 A14 2.13902 0.00000 0.00000 -0.00000 -0.00000 2.13902 A15 1.92989 -0.00000 0.00000 0.00000 0.00000 1.92989 A16 1.87877 0.00000 0.00000 -0.00000 -0.00000 1.87877 A17 1.91740 -0.00000 0.00000 -0.00000 -0.00000 1.91740 A18 1.92798 0.00000 0.00000 -0.00000 -0.00000 1.92798 A19 1.88826 0.00000 0.00000 0.00000 0.00000 1.88826 A20 1.92181 0.00000 0.00000 0.00000 0.00000 1.92181 A21 1.83125 -0.00000 0.00000 0.00000 0.00000 1.83125 A22 1.95281 0.00000 0.00000 0.00000 0.00000 1.95281 A23 1.95658 0.00000 0.00000 -0.00000 -0.00000 1.95658 A24 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A25 1.94803 -0.00000 0.00000 -0.00000 -0.00000 1.94803 A26 1.85764 -0.00000 0.00000 0.00000 0.00000 1.85764 A27 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A28 2.12566 -0.00000 0.00000 -0.00000 -0.00000 2.12566 A29 2.06198 0.00000 0.00000 -0.00000 -0.00000 2.06198 A30 2.06487 -0.00000 0.00000 0.00000 0.00000 2.06487 A31 2.13967 0.00000 0.00000 -0.00000 -0.00000 2.13967 A32 2.07712 0.00000 0.00000 -0.00000 -0.00000 2.07712 A33 2.06157 0.00000 0.00000 -0.00000 -0.00000 2.06157 A34 2.08879 -0.00000 0.00000 -0.00000 -0.00000 2.08879 A35 2.13195 -0.00000 0.00000 0.00000 0.00000 2.13195 A36 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A37 2.05453 0.00000 0.00000 0.00000 0.00000 2.05453 A38 2.14004 0.00000 0.00000 0.00000 0.00000 2.14004 A39 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 A40 2.03362 -0.00000 0.00000 0.00000 0.00000 2.03362 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.16342 -0.00000 0.00000 -0.00000 -0.00000 2.16342 A43 2.22609 0.00000 0.00000 0.00000 0.00000 2.22609 A44 2.04278 -0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01429 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2.09488 A64 2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A65 2.09150 -0.00000 0.00000 -0.00000 -0.00000 2.09150 A66 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A67 2.08761 0.00000 0.00000 -0.00000 -0.00000 2.08761 A68 2.09416 -0.00000 0.00000 0.00000 0.00000 2.09416 A69 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A70 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A71 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A72 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A73 3.14200 -0.00000 0.00000 0.00000 0.00000 3.14200 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00594 -0.00000 0.00000 -0.00000 -0.00000 -0.00594 D2 3.08046 -0.00000 0.00000 -0.00000 -0.00000 3.08046 D3 0.00231 0.00000 0.00000 -0.00000 -0.00000 0.00231 D4 3.13793 0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.84931 0.00000 0.00000 0.00000 0.00000 -2.84931 D6 -0.76889 -0.00000 0.00000 0.00000 0.00000 -0.76889 D7 1.31659 0.00000 0.00000 0.00000 0.00000 1.31659 D8 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D9 3.13666 -0.00000 0.00000 -0.00000 -0.00000 3.13666 D10 -0.01124 -0.00000 0.00000 -0.00000 -0.00000 -0.01124 D11 3.13337 -0.00000 0.00000 -0.00000 -0.00000 3.13337 D12 -0.01275 0.00000 0.00000 0.00000 0.00000 -0.01275 D13 -3.04142 0.00000 0.00000 -0.00000 -0.00000 -3.04142 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00595 D15 -3.12773 0.00000 0.00000 0.00000 0.00000 -3.12773 D16 0.01589 0.00000 0.00000 0.00000 0.00000 0.01589 D17 -3.12856 -0.00000 0.00000 0.00000 0.00000 -3.12856 D18 3.03232 0.00000 0.00000 0.00000 0.00000 3.03233 D19 -0.11212 0.00000 0.00000 0.00000 0.00000 -0.11212 D20 1.76021 0.00000 0.00000 0.00000 0.00000 1.76021 D21 -0.34729 0.00000 0.00000 0.00000 0.00000 -0.34728 D22 -2.43999 0.00000 0.00000 0.00000 0.00000 -2.43999 D23 -1.24429 0.00000 0.00000 0.00000 0.00000 -1.24429 D24 2.93140 0.00000 0.00000 0.00000 0.00000 2.93140 D25 0.83869 0.00000 0.00000 0.00000 0.00000 0.83870 D26 0.00804 0.00000 0.00000 0.00000 0.00000 0.00804 D27 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D45 0.10710 0.00000 0.00000 0.00000 0.00000 0.10710 D46 -3.02571 0.00000 0.00000 0.00000 0.00000 -3.02570 D47 -1.94156 0.00000 0.00000 0.00000 0.00000 -1.94156 D48 1.20882 0.00000 0.00000 0.00000 0.00000 1.20882 D49 2.24751 0.00000 0.00000 0.00000 0.00000 2.24751 D50 -0.88530 0.00000 0.00000 0.00000 0.00000 -0.88530 D51 -3.08673 0.00000 0.00000 0.00000 0.00000 -3.08673 D52 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D53 -0.02846 0.00000 0.00000 -0.00000 -0.00000 -0.02846 D54 3.05321 -0.00000 0.00000 -0.00000 -0.00000 3.05321 D55 0.03888 -0.00000 0.00000 -0.00000 -0.00000 0.03888 D56 3.13427 -0.00000 0.00000 -0.00000 -0.00000 3.13427 D57 -3.01772 -0.00000 0.00000 -0.00000 -0.00000 -3.01772 D58 0.07767 0.00000 0.00000 -0.00000 -0.00000 0.07767 D59 3.13592 -0.00000 0.00000 -0.00000 -0.00000 3.13592 D60 -0.05089 -0.00000 0.00000 0.00000 0.00000 -0.05089 D61 0.05206 0.00000 0.00000 -0.00000 -0.00000 0.05206 D62 -3.13475 0.00000 0.00000 0.00000 0.00000 -3.13475 D63 -3.10158 0.00000 0.00000 0.00000 0.00000 -3.10158 D64 0.08206 0.00000 0.00000 -0.00000 -0.00000 0.08206 D65 0.08592 0.00000 0.00000 -0.00000 -0.00000 0.08592 D66 -3.01363 -0.00000 0.00000 -0.00000 -0.00000 -3.01363 D67 -0.03782 0.00000 0.00000 0.00000 0.00000 -0.03782 D68 3.05958 0.00000 0.00000 0.00000 0.00000 3.05958 D69 3.05048 -0.00000 0.00000 0.00000 0.00000 3.05048 D70 -0.04363 -0.00000 0.00000 0.00000 0.00000 -0.04363 D71 0.08518 0.00000 0.00000 -0.00000 -0.00000 0.08517 D72 -3.11610 -0.00000 0.00000 -0.00000 -0.00000 -3.11610 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01683 0.00000 0.00000 -0.00000 -0.00000 0.01683 D75 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00174 D76 3.13365 0.00000 0.00000 -0.00000 -0.00000 3.13365 D77 -3.13333 -0.00000 0.00000 0.00001 0.00001 -3.13332 D78 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D79 -3.08876 0.00000 0.00000 0.00005 0.00005 -3.08870 D80 0.05389 0.00000 0.00000 0.00005 0.00005 0.05394 D81 0.06307 0.00000 0.00000 0.00005 0.00005 0.06313 D82 -3.07747 0.00000 0.00000 0.00005 0.00005 -3.07741 D83 -3.13849 -0.00000 0.00000 -0.00000 -0.00000 -3.13849 D84 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D85 0.00205 -0.00000 0.00000 0.00000 0.00000 0.00205 D86 -3.13503 0.00000 0.00000 0.00000 0.00000 -3.13503 D87 3.13865 -0.00000 0.00000 0.00000 0.00000 3.13865 D88 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D89 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D90 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D91 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D94 -0.00379 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D97 3.13939 -0.00000 0.00000 -0.00000 -0.00000 3.13939 D98 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D106 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000196 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-5.262059D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232977 5.345030 7.761930 2 9 0 -0.190503 7.364969 1.404111 3 9 0 2.984927 10.101590 4.850509 4 8 0 2.750445 5.900376 5.089307 5 1 0 1.807505 5.708607 5.015873 6 7 0 4.881589 6.221700 1.538583 7 7 0 4.823730 8.230821 2.567280 8 7 0 4.701905 7.230219 3.467406 9 7 0 1.897486 7.717779 8.766771 10 7 0 -0.126114 9.166917 15.928874 11 6 0 4.932431 7.573712 1.431014 12 6 0 4.726895 6.044473 2.835258 13 6 0 4.432864 7.515260 4.852071 14 6 0 2.936207 7.293471 5.171723 15 6 0 2.054725 8.057734 4.143422 16 6 0 1.276309 7.346440 3.231453 17 6 0 0.556285 8.057455 2.289042 18 6 0 0.540336 9.448897 2.264291 19 6 0 1.343770 10.158570 3.141663 20 6 0 2.091777 9.443503 4.033641 21 6 0 2.580963 7.822246 6.499323 22 6 0 2.227445 7.106036 7.620354 23 6 0 1.797220 5.503446 9.373218 24 6 0 1.660095 6.849270 9.749258 25 6 0 1.279788 7.324117 11.084756 26 6 0 1.086485 6.437883 12.147353 27 6 0 0.724818 6.907750 13.396099 28 6 0 0.552451 8.280025 13.595322 29 6 0 0.745391 9.175290 12.538746 30 6 0 1.106491 8.695442 11.294962 31 6 0 0.178051 8.769361 14.883571 32 1 0 5.059819 8.087025 0.492434 33 1 0 4.632977 5.108144 3.356890 34 1 0 1.257844 6.267794 3.199753 35 1 0 -0.142535 9.934037 1.572885 36 1 0 2.587619 8.896363 6.618275 37 1 0 1.651073 4.629206 9.985855 38 1 0 1.220122 5.374662 12.011976 39 1 0 0.576799 6.220015 14.215287 40 1 0 0.611292 10.235029 12.697882 41 1 0 1.257289 9.376955 10.471277 42 1 0 4.710498 8.546187 5.035055 43 1 0 5.017461 6.852200 5.486247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097553 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802506 4.447516 4.551040 0.965040 0.000000 6 N 6.820098 5.201082 5.442401 4.153633 4.669561 7 N 6.482606 5.219692 3.477659 4.011248 4.631931 8 N 5.300234 5.311403 3.620188 2.864829 3.618094 9 N 2.598499 7.661131 4.711920 4.189777 4.256066 10 N 9.320467 14.636253 11.544797 11.680800 11.610012 11 C 7.234263 5.127255 4.677167 4.576486 5.108326 12 C 5.566053 5.288921 4.853441 3.001309 3.659334 13 C 4.244606 5.769448 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407840 1.951935 15 C 4.525941 3.608988 2.354272 2.456200 2.518072 16 C 5.044410 2.343300 3.623751 2.777733 2.479682 17 C 6.334118 1.349196 4.078959 4.160386 3.810282 18 C 7.066173 2.369977 3.618088 5.045523 4.813179 19 C 6.731101 3.630053 2.369978 4.889199 4.850761 20 C 5.542343 4.055062 1.377704 3.755267 3.872343 21 C 2.802119 5.818187 2.842038 2.389656 2.695613 22 C 1.766696 6.674968 4.149598 2.851902 2.985377 23 C 1.676672 8.421577 6.558084 4.406595 4.362184 24 C 2.557422 8.563418 6.027479 4.878976 4.871116 25 C 3.983281 9.791747 7.034749 6.335241 6.302356 26 C 4.662694 10.858519 8.382766 7.271430 7.204840 27 C 6.038253 12.035557 9.398713 8.609342 8.534538 28 C 6.742910 12.248058 9.257796 9.101989 9.044020 29 C 6.300935 11.319595 8.061174 8.380897 8.351023 30 C 4.997654 10.063860 6.858334 7.001795 6.988530 31 C 8.164958 13.557433 10.503129 10.525013 10.459196 32 H 8.267717 5.377583 5.230341 5.589802 6.057716 33 H 5.022001 5.672086 5.466395 2.678214 3.331077 34 H 4.755611 2.554570 4.517278 2.435830 1.978159 35 H 8.062650 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103329 2.176102 3.367520 3.652130 37 H 2.407667 9.193592 7.622200 5.176937 5.088251 38 H 4.369170 10.884759 8.760422 7.109262 7.028655 39 H 6.719698 12.885103 10.419441 9.386715 9.295450 40 H 7.134815 11.680299 8.199586 9.014190 8.996259 41 H 4.954690 9.399877 5.924767 6.578885 6.597041 42 H 4.880713 6.212796 2.330436 3.293185 4.059507 43 H 3.899185 6.636991 3.885086 2.490561 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961772 6.874577 6.015459 0.000000 10 N 15.518758 14.279686 13.503657 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781471 14.308883 13 C 3.585227 2.425917 1.439071 4.668408 12.091643 14 C 4.258276 3.350298 2.454870 3.766078 11.340366 15 C 4.259973 3.190858 2.854705 4.638496 12.036745 16 C 4.138706 3.715838 3.435679 5.582428 12.903698 17 C 4.758302 4.280019 4.388511 6.623834 13.701883 18 C 5.457832 4.463516 4.867101 6.864464 13.683731 19 C 5.530367 4.019483 4.467484 6.156777 12.909559 20 C 4.938459 3.329321 3.468720 5.041666 12.103393 21 C 5.697681 4.545096 3.747187 2.370522 9.902164 22 C 6.694361 5.791321 4.835841 1.340661 8.877948 23 C 8.450486 7.932158 6.804230 2.298064 7.752217 24 C 8.842344 7.968568 6.989949 1.332645 6.837374 25 C 10.262442 9.269792 8.351271 2.430962 5.370098 26 C 11.269230 10.438364 9.436130 3.704618 4.818498 27 C 12.583723 11.653966 10.700474 4.843756 3.498982 28 C 12.974710 11.826410 10.995215 5.043823 2.586985 29 C 12.117566 10.814574 10.085956 4.204694 3.500366 30 C 10.749776 9.497693 8.737535 2.823694 4.818168 31 C 14.377154 13.174346 12.375905 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865740 16.320041 33 H 2.146638 3.226606 2.126069 6.599994 14.041986 34 H 3.986619 4.119349 3.586008 5.788202 13.128244 35 H 6.246955 5.343552 5.862461 7.799069 14.376480 36 H 6.182183 4.674794 4.144178 2.545855 9.701794 37 H 9.183065 8.835873 7.652648 3.329589 7.685616 38 H 11.127253 10.504567 9.411460 4.059603 5.615661 39 H 13.387682 12.560089 11.556555 5.802916 3.480617 40 H 12.604452 11.153053 10.533930 4.841950 3.481944 41 H 10.143185 8.746788 8.094941 2.463343 5.634118 42 H 4.202122 2.490420 2.046795 4.746051 11.935385 43 H 4.000006 3.233960 2.078026 4.609263 11.868561 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249276 3.197754 1.546399 0.000000 15 C 3.984046 3.592354 2.540080 1.555157 0.000000 16 C 4.081723 3.709263 3.552287 2.553961 1.394116 17 C 4.485630 4.663093 4.678778 3.815436 2.384124 18 C 4.847800 5.426175 5.058392 4.340417 2.785649 19 C 4.741971 5.335279 4.410791 3.855618 2.433616 20 C 4.282418 4.464681 3.141439 2.575060 1.390604 21 C 5.592756 4.603354 2.497442 1.472522 2.425417 22 C 6.770790 5.501937 3.562967 2.556026 3.608964 23 C 8.786020 7.184749 5.606673 4.706807 5.825930 24 C 8.968064 7.606336 5.666942 4.772798 5.748175 25 C 10.324671 9.031847 6.987474 6.140734 7.022880 26 C 11.442086 10.006122 8.098157 7.267249 8.223401 27 C 12.700818 11.326660 9.333761 8.525220 9.418235 28 C 12.948108 11.755963 9.596193 8.809801 9.573122 29 C 11.978232 10.945870 8.685513 7.912897 8.569991 30 C 10.639246 9.576093 7.346321 6.542739 7.242261 31 C 14.317995 13.163542 10.968464 10.203218 10.926075 32 H 1.077335 3.125969 4.441443 5.199539 4.728759 33 H 3.142880 1.075933 2.840743 3.308823 3.995761 34 H 4.282108 3.495288 3.790393 2.785244 2.174722 35 H 5.598798 6.358745 6.126812 5.422442 3.867315 36 H 5.844247 5.198172 2.903765 2.187073 2.666865 37 H 9.624070 7.911681 6.513326 5.650287 6.786145 38 H 11.426890 9.846738 8.134379 7.308613 8.355213 39 H 13.573564 12.114420 10.208659 9.407718 10.344271 40 H 12.357069 11.479125 9.141024 8.408392 8.944434 41 H 9.923946 9.025098 6.717564 5.936745 6.512910 42 H 3.739528 3.331359 1.083224 2.176254 2.843717 43 H 4.119796 2.786503 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550702 4.677725 4.974500 4.273516 2.991215 22 C 4.497211 5.667527 6.084632 5.491587 4.283302 23 C 6.433447 7.632066 8.226979 7.791538 6.642431 24 C 6.547996 7.637600 8.002291 7.396745 6.291635 25 C 7.853336 8.855836 9.102861 8.433917 7.407385 26 C 8.964083 10.004521 10.345985 9.747419 8.710723 27 C 10.189044 11.167674 11.419659 10.775175 9.795624 28 C 10.430980 11.308472 11.391167 10.650546 9.754433 29 C 9.500119 10.312213 10.280142 9.467316 8.615190 30 C 8.177336 9.045239 9.079716 8.286937 7.365947 31 C 11.789942 12.620302 12.642755 11.881128 11.038016 32 H 4.729233 4.848762 5.041815 5.011859 4.815543 33 H 4.036449 5.143749 6.065115 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948716 4.855136 4.842916 3.902199 2.688040 37 H 7.290114 8.496610 9.169826 8.804048 7.668151 38 H 8.999369 10.108091 10.586730 10.078865 8.998282 39 H 11.063578 12.066977 12.379552 11.778184 10.786656 40 H 9.919651 10.634323 10.463406 9.584556 8.825386 41 H 7.519203 8.317540 8.238557 7.371679 6.491838 42 H 4.060299 5.003692 5.087462 4.185638 2.943757 43 H 4.395974 5.619329 6.096596 5.470389 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792431 3.598290 2.551850 1.467538 0.000000 26 C 6.004180 4.716136 3.012332 2.499826 1.397100 27 C 7.200493 5.971301 4.393824 3.765317 2.413226 28 C 7.394433 6.315386 5.204326 4.250429 2.783114 29 C 6.455593 5.537948 4.960781 3.745437 2.413816 30 C 5.092612 4.157582 3.789333 2.470633 1.398124 31 C 8.773063 7.727935 6.606959 5.678413 4.211122 32 H 6.503656 7.732524 9.807535 9.938760 11.272442 33 H 4.631630 5.287276 6.662881 7.261675 8.710588 34 H 3.879965 4.602661 6.243943 6.587559 7.955475 35 H 6.012229 7.084228 9.178125 8.922911 9.965460 36 H 1.080704 2.083065 4.441432 3.854081 4.912416 37 H 4.818310 3.473108 1.077488 2.232654 2.933936 38 H 6.183195 4.826872 2.704195 2.736410 2.159553 39 H 8.131416 6.855859 5.044654 4.638416 3.393148 40 H 6.937094 6.179307 5.903194 4.610612 3.394477 41 H 4.466056 3.771742 4.062183 2.659465 2.142663 42 H 2.683857 3.863077 6.046909 5.865850 7.061311 43 H 2.811376 3.521795 5.224713 5.426341 6.748052 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423534 13.663363 13.857824 12.841816 11.519270 33 H 9.571733 10.922363 11.468959 10.768541 9.397755 34 H 8.950858 10.230305 10.611999 9.794536 8.452739 35 H 11.205042 12.235159 12.155565 11.027883 9.879927 36 H 6.234439 7.305033 7.293900 6.206736 4.909736 37 H 2.874395 4.204696 5.250114 5.291917 4.306344 38 H 1.080104 2.124025 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256101 9.406231 9.520419 8.510183 7.224789 43 H 7.745616 8.999757 9.366541 8.566508 7.241160 31 32 33 34 35 31 C 0.000000 32 H 15.211905 0.000000 33 H 12.888571 4.154640 0.000000 34 H 11.997308 5.009410 3.572255 0.000000 35 H 13.365389 5.625239 7.019789 4.248423 0.000000 36 H 8.610300 6.655278 5.400993 4.512645 5.829792 37 H 6.580144 10.663072 7.284526 6.992195 10.106252 38 H 4.566832 12.441866 9.307477 8.857448 11.472548 39 H 2.665477 14.556781 11.644468 11.036671 13.196277 40 H 2.667042 13.167243 11.389164 10.313653 11.154570 41 H 4.582822 10.756415 8.957261 7.908347 9.025034 42 H 10.843715 4.579111 3.826537 4.525508 6.120840 43 H 10.742676 5.144391 2.779159 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585168 2.201497 0.000000 39 H 8.301857 4.644656 2.446031 0.000000 40 H 6.531426 6.313595 4.946141 4.292323 0.000000 41 H 4.104433 4.788718 4.288762 4.944385 2.472119 42 H 2.671296 7.015215 8.421325 10.333209 8.852943 43 H 3.371086 6.043239 7.693376 9.814034 9.103051 41 42 43 41 H 0.000000 42 H 6.493638 0.000000 43 H 6.735266 1.779717 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): 0.3356622 0.0584122 0.0556087 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 2821.9890899112 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 = 2821.9538997890 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= -0.000048 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2380. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1892 43. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1135. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2903 1778. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.48D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001224 -0.000000267 -0.000000571 2 9 -0.000001743 0.000002886 0.000000625 3 9 0.000001050 -0.000000001 0.000000403 4 8 -0.000001632 0.000000079 -0.000000591 5 1 -0.000001760 0.000000693 -0.000000357 6 7 -0.000002474 -0.000000420 -0.000001129 7 7 -0.000000865 -0.000000649 -0.000000617 8 7 -0.000001228 -0.000000772 -0.000000810 9 7 0.000000606 -0.000000299 0.000000117 10 7 0.000003633 -0.000000761 0.000001052 11 6 -0.000001563 -0.000000433 -0.000000805 12 6 -0.000002161 -0.000000647 -0.000001140 13 6 -0.000000642 -0.000000957 -0.000000688 14 6 -0.000000696 -0.000000045 -0.000000326 15 6 -0.000000486 0.000000717 0.000000163 16 6 -0.000001203 0.000001493 0.000000214 17 6 -0.000001043 0.000002184 0.000000578 18 6 -0.000000152 0.000002194 0.000000923 19 6 0.000000559 0.000001535 0.000000856 20 6 0.000000346 0.000000711 0.000000487 21 6 0.000000031 -0.000000156 -0.000000042 22 6 -0.000000106 -0.000000226 -0.000000121 23 6 -0.000000599 -0.000000370 -0.000000428 24 6 0.000000358 -0.000000372 -0.000000055 25 6 0.000001027 -0.000000468 0.000000183 26 6 0.000000771 -0.000000605 0.000000018 27 6 0.000001427 -0.000000702 0.000000246 28 6 0.000002383 -0.000000618 0.000000647 29 6 0.000002674 -0.000000470 0.000000793 30 6 0.000001993 -0.000000408 0.000000576 31 6 0.000003074 -0.000000693 0.000000885 32 1 -0.000001541 -0.000000279 -0.000000714 33 1 -0.000002630 -0.000000713 -0.000001332 34 1 -0.000001927 0.000001506 -0.000000063 35 1 -0.000000027 0.000002813 0.000001255 36 1 0.000000754 -0.000000207 0.000000200 37 1 -0.000001020 -0.000000429 -0.000000602 38 1 0.000000032 -0.000000649 -0.000000268 39 1 0.000001227 -0.000000789 0.000000118 40 1 0.000003394 -0.000000430 0.000001110 41 1 0.000002197 -0.000000299 0.000000713 42 1 0.000000079 -0.000001186 -0.000000500 43 1 -0.000000890 -0.000001494 -0.000001006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003633 RMS 0.000001160 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 0.000000014 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= -1.00D-11 DEPred=-5.26D-12 R= 1.90D+00 Trust test= 1.90D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00089 0.00346 0.00512 0.00618 0.00961 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01973 0.02088 0.02119 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02326 0.02383 0.02478 0.02504 0.02517 Eigenvalues --- 0.02724 0.02939 0.03939 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07141 0.07338 Eigenvalues --- 0.07947 0.08365 0.09125 0.11870 0.12707 Eigenvalues --- 0.14211 0.15808 0.15870 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16099 Eigenvalues --- 0.16142 0.16756 0.20178 0.21427 0.22088 Eigenvalues --- 0.22718 0.23006 0.23188 0.23739 0.23818 Eigenvalues --- 0.24025 0.24399 0.24804 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33117 0.34248 0.34730 Eigenvalues --- 0.34949 0.35365 0.35519 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38014 0.40979 Eigenvalues --- 0.41089 0.41391 0.42084 0.42497 0.42970 Eigenvalues --- 0.44026 0.45216 0.45580 0.46210 0.46382 Eigenvalues --- 0.46631 0.47178 0.47474 0.47844 0.49753 Eigenvalues --- 0.50297 0.52079 0.52447 0.52611 0.53458 Eigenvalues --- 0.53977 0.54752 0.55082 0.57035 0.57640 Eigenvalues --- 0.60902 0.67164 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-4.44068227D-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= 8.93653451D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003441 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 3.33857 -0.00000 0.00000 -0.00000 -0.00000 3.33857 R2 3.16845 -0.00000 0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 0.00000 0.00000 -0.00000 -0.00000 2.54961 R4 2.60348 0.00000 0.00000 0.00000 0.00000 2.60348 R5 1.82366 -0.00000 0.00000 -0.00000 -0.00000 1.82366 R6 2.66043 0.00000 0.00000 -0.00000 -0.00000 2.66043 R7 2.56481 -0.00000 0.00000 0.00000 0.00000 2.56481 R8 2.49036 -0.00000 0.00000 -0.00000 -0.00000 2.49036 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48893 -0.00000 0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 0.00000 0.00000 0.00000 0.00000 2.53972 R12 2.71945 0.00000 0.00000 -0.00000 -0.00000 2.71945 R13 2.53348 -0.00000 0.00000 -0.00000 -0.00000 2.53348 R14 2.51833 -0.00000 0.00000 0.00000 0.00000 2.51833 R15 2.19015 -0.00000 0.00000 0.00000 0.00000 2.19015 R16 2.03587 -0.00000 0.00000 -0.00000 -0.00000 2.03587 R17 2.03322 -0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92227 0.00000 0.00000 -0.00000 -0.00000 2.92227 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05588 0.00000 0.00000 -0.00000 -0.00000 2.05588 R21 2.93882 -0.00000 0.00000 -0.00000 -0.00000 2.93882 R22 2.78266 0.00000 0.00000 0.00000 0.00000 2.78266 R23 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R24 2.62786 0.00000 0.00000 0.00000 0.00000 2.62786 R25 2.61310 0.00000 0.00000 -0.00000 -0.00000 2.61310 R26 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R27 2.63003 0.00000 0.00000 0.00000 0.00000 2.63003 R28 2.61775 0.00000 0.00000 0.00000 0.00000 2.61775 R29 2.05252 -0.00000 0.00000 -0.00000 -0.00000 2.05252 R30 2.58171 0.00000 0.00000 0.00000 0.00000 2.58171 R31 2.60113 -0.00000 0.00000 0.00000 0.00000 2.60113 R32 2.04223 -0.00000 0.00000 0.00000 0.00000 2.04223 R33 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R34 2.03616 -0.00000 0.00000 -0.00000 -0.00000 2.03616 R35 2.77325 0.00000 0.00000 0.00000 0.00000 2.77325 R36 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R37 2.64207 0.00000 0.00000 0.00000 0.00000 2.64207 R38 2.61230 0.00000 0.00000 -0.00000 -0.00000 2.61230 R39 2.04110 -0.00000 0.00000 -0.00000 -0.00000 2.04110 R40 2.64058 0.00000 0.00000 -0.00000 -0.00000 2.64058 R41 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R42 2.64229 0.00000 0.00000 0.00000 0.00000 2.64229 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61004 0.00000 0.00000 -0.00000 -0.00000 2.61004 R45 2.04086 0.00000 0.00000 -0.00000 -0.00000 2.04086 R46 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 A1 1.55281 -0.00000 0.00000 0.00000 0.00000 1.55281 A2 1.90712 0.00000 0.00000 0.00000 0.00000 1.90712 A3 1.78887 -0.00000 0.00000 -0.00000 -0.00000 1.78887 A4 1.78510 0.00000 0.00000 0.00000 0.00000 1.78510 A5 1.91589 -0.00000 0.00000 -0.00000 -0.00000 1.91589 A6 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A7 2.25339 0.00000 0.00000 0.00000 0.00000 2.25339 A8 1.95723 -0.00000 0.00000 0.00000 0.00000 1.95723 A9 2.01034 -0.00000 0.00000 -0.00000 -0.00000 2.01034 A10 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 -0.00000 0.00000 -0.00000 -0.00000 2.12192 A12 1.92446 0.00000 0.00000 0.00000 0.00000 1.92446 A13 2.21970 -0.00000 0.00000 -0.00000 -0.00000 2.21970 A14 2.13902 -0.00000 0.00000 0.00000 0.00000 2.13902 A15 1.92989 0.00000 0.00000 -0.00000 -0.00000 1.92989 A16 1.87877 -0.00000 0.00000 0.00000 0.00000 1.87877 A17 1.91740 0.00000 0.00000 0.00000 0.00000 1.91740 A18 1.92798 -0.00000 0.00000 0.00000 0.00000 1.92798 A19 1.88826 -0.00000 0.00000 -0.00000 -0.00000 1.88826 A20 1.92181 -0.00000 0.00000 -0.00000 -0.00000 1.92181 A21 1.83125 0.00000 0.00000 -0.00000 -0.00000 1.83125 A22 1.95281 -0.00000 0.00000 -0.00000 -0.00000 1.95281 A23 1.95658 -0.00000 0.00000 0.00000 0.00000 1.95658 A24 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A25 1.94803 0.00000 0.00000 0.00000 0.00000 1.94803 A26 1.85764 -0.00000 0.00000 -0.00000 -0.00000 1.85764 A27 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A28 2.12566 0.00000 0.00000 0.00000 0.00000 2.12566 A29 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 A30 2.06487 0.00000 0.00000 -0.00000 -0.00000 2.06487 A31 2.13967 -0.00000 0.00000 0.00000 0.00000 2.13967 A32 2.07712 -0.00000 0.00000 0.00000 0.00000 2.07712 A33 2.06157 -0.00000 0.00000 0.00000 0.00000 2.06157 A34 2.08879 0.00000 0.00000 0.00000 0.00000 2.08879 A35 2.13195 0.00000 0.00000 -0.00000 -0.00000 2.13195 A36 2.08780 0.00000 0.00000 0.00000 0.00000 2.08780 A37 2.05453 -0.00000 0.00000 -0.00000 -0.00000 2.05453 A38 2.14004 -0.00000 0.00000 -0.00000 -0.00000 2.14004 A39 2.05210 -0.00000 0.00000 -0.00000 -0.00000 2.05210 A40 2.03362 0.00000 0.00000 -0.00000 -0.00000 2.03362 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.16342 0.00000 0.00000 0.00000 0.00000 2.16342 A43 2.22609 -0.00000 0.00000 -0.00000 -0.00000 2.22609 A44 2.04278 0.00000 0.00000 -0.00000 -0.00000 2.04278 A45 2.01429 0.00000 0.00000 0.00000 0.00000 2.01429 A46 1.96825 0.00000 0.00000 -0.00000 -0.00000 1.96825 A47 2.19335 0.00000 0.00000 0.00000 0.00000 2.19335 A48 2.12024 -0.00000 0.00000 0.00000 0.00000 2.12024 A49 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A50 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10017 A51 2.22961 0.00000 0.00000 0.00000 0.00000 2.22961 A52 1.99306 -0.00000 0.00000 -0.00000 -0.00000 1.99306 A53 2.10157 -0.00000 0.00000 -0.00000 -0.00000 2.10157 A54 2.18851 0.00000 0.00000 0.00000 0.00000 2.18851 A55 2.12087 0.00000 0.00000 0.00000 0.00000 2.12087 A56 2.07865 -0.00000 0.00000 -0.00000 -0.00000 2.07865 A57 2.08366 -0.00000 0.00000 -0.00000 -0.00000 2.08366 A58 2.10324 0.00000 0.00000 0.00000 0.00000 2.10324 A59 2.10828 0.00000 0.00000 0.00000 0.00000 2.10828 A60 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07165 A61 2.08848 0.00000 0.00000 0.00000 0.00000 2.08848 A62 2.09983 0.00000 0.00000 -0.00000 -0.00000 2.09983 A63 2.09488 -0.00000 0.00000 0.00000 0.00000 2.09488 A64 2.09907 -0.00000 0.00000 -0.00000 -0.00000 2.09907 A65 2.09150 0.00000 0.00000 0.00000 0.00000 2.09150 A66 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A67 2.08761 -0.00000 0.00000 0.00000 0.00000 2.08761 A68 2.09416 0.00000 0.00000 -0.00000 -0.00000 2.09416 A69 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A70 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A71 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A73 3.14200 0.00000 0.00000 -0.00000 -0.00000 3.14200 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00594 0.00000 0.00000 0.00000 0.00000 -0.00594 D2 3.08046 0.00000 0.00000 0.00000 0.00000 3.08046 D3 0.00231 -0.00000 0.00000 0.00000 0.00000 0.00231 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13793 D5 -2.84931 -0.00000 0.00000 -0.00000 -0.00000 -2.84932 D6 -0.76889 0.00000 0.00000 -0.00000 -0.00000 -0.76889 D7 1.31659 -0.00000 0.00000 -0.00000 -0.00000 1.31659 D8 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00314 D9 3.13666 0.00000 0.00000 0.00000 0.00000 3.13666 D10 -0.01124 0.00000 0.00000 0.00000 0.00000 -0.01124 D11 3.13337 0.00000 0.00000 0.00000 0.00000 3.13337 D12 -0.01275 -0.00000 0.00000 -0.00000 -0.00000 -0.01275 D13 -3.04142 -0.00000 0.00000 0.00000 0.00000 -3.04142 D14 0.00595 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12773 -0.00000 0.00000 -0.00000 -0.00000 -3.12773 D16 0.01589 -0.00000 0.00000 -0.00000 -0.00000 0.01588 D17 -3.12856 0.00000 0.00000 -0.00000 -0.00000 -3.12856 D18 3.03233 -0.00000 0.00000 -0.00000 -0.00000 3.03232 D19 -0.11212 -0.00000 0.00000 -0.00000 -0.00000 -0.11212 D20 1.76021 -0.00000 0.00000 -0.00000 -0.00000 1.76021 D21 -0.34728 -0.00000 0.00000 -0.00000 -0.00000 -0.34729 D22 -2.43999 -0.00000 0.00000 -0.00000 -0.00000 -2.43999 D23 -1.24429 -0.00000 0.00000 -0.00000 -0.00000 -1.24429 D24 2.93140 -0.00000 0.00000 -0.00000 -0.00000 2.93140 D25 0.83870 -0.00000 0.00000 -0.00000 -0.00000 0.83869 D26 0.00804 -0.00000 0.00000 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D45 0.10710 -0.00000 0.00000 -0.00000 -0.00000 0.10710 D46 -3.02570 -0.00000 0.00000 -0.00000 -0.00000 -3.02571 D47 -1.94156 -0.00000 0.00000 -0.00000 -0.00000 -1.94156 D48 1.20882 -0.00000 0.00000 -0.00000 -0.00000 1.20882 D49 2.24751 -0.00000 0.00000 -0.00000 -0.00000 2.24751 D50 -0.88530 -0.00000 0.00000 -0.00000 -0.00000 -0.88530 D51 -3.08673 -0.00000 0.00000 -0.00000 -0.00000 -3.08673 D52 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D53 -0.02846 0.00000 0.00000 0.00000 0.00000 -0.02846 D54 3.05321 0.00000 0.00000 0.00000 0.00000 3.05321 D55 0.03888 0.00000 0.00000 0.00000 0.00000 0.03888 D56 3.13427 0.00000 0.00000 0.00000 0.00000 3.13427 D57 -3.01772 0.00000 0.00000 0.00000 0.00000 -3.01772 D58 0.07767 -0.00000 0.00000 0.00000 0.00000 0.07767 D59 3.13592 0.00000 0.00000 0.00000 0.00000 3.13592 D60 -0.05089 0.00000 0.00000 -0.00000 -0.00000 -0.05089 D61 0.05206 -0.00000 0.00000 0.00000 0.00000 0.05206 D62 -3.13475 -0.00000 0.00000 -0.00000 -0.00000 -3.13475 D63 -3.10158 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0.00000 -0.00006 -0.00006 0.06307 D82 -3.07741 -0.00000 0.00000 -0.00006 -0.00006 -3.07747 D83 -3.13849 0.00000 0.00000 0.00000 0.00000 -3.13849 D84 0.00762 -0.00000 0.00000 -0.00000 -0.00000 0.00762 D85 0.00205 0.00000 0.00000 -0.00000 -0.00000 0.00205 D86 -3.13503 -0.00000 0.00000 -0.00001 -0.00001 -3.13503 D87 3.13865 0.00000 0.00000 -0.00000 -0.00000 3.13865 D88 -0.00152 -0.00000 0.00000 -0.00000 -0.00000 -0.00152 D89 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D90 3.14110 -0.00000 0.00000 0.00000 0.00000 3.14110 D91 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13655 0.00000 0.00000 0.00000 0.00000 3.13655 D94 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00379 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14090 0.00000 0.00000 -0.00000 -0.00000 3.14090 D97 3.13939 0.00000 0.00000 0.00000 0.00000 3.13939 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00193 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D106 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000212 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-6.165017D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232999 5.345030 7.761934 2 9 0 -0.190511 7.364943 1.404125 3 9 0 2.984914 10.101591 4.850506 4 8 0 2.750462 5.900376 5.089310 5 1 0 1.807523 5.708600 5.015880 6 7 0 4.881590 6.221713 1.538578 7 7 0 4.823720 8.230834 2.567274 8 7 0 4.701907 7.230232 3.467401 9 7 0 1.897491 7.717778 8.766772 10 7 0 -0.126129 9.166922 15.928867 11 6 0 4.932421 7.573725 1.431008 12 6 0 4.726903 6.044485 2.835253 13 6 0 4.432869 7.515271 4.852066 14 6 0 2.936214 7.293472 5.171724 15 6 0 2.054723 8.057728 4.143425 16 6 0 1.276309 7.346427 3.231460 17 6 0 0.556276 8.057435 2.289051 18 6 0 0.540317 9.448878 2.264298 19 6 0 1.343750 10.158557 3.141666 20 6 0 2.091765 9.443497 4.033642 21 6 0 2.580970 7.822247 6.499324 22 6 0 2.227456 7.106035 7.620356 23 6 0 1.797239 5.503446 9.373221 24 6 0 1.660104 6.849269 9.749259 25 6 0 1.279791 7.324116 11.084756 26 6 0 1.086427 6.437878 12.147339 27 6 0 0.724754 6.907747 13.396082 28 6 0 0.552445 8.280027 13.595319 29 6 0 0.745447 9.175296 12.538757 30 6 0 1.106550 8.695447 11.294975 31 6 0 0.178040 8.769365 14.883565 32 1 0 5.059801 8.087039 0.492427 33 1 0 4.632996 5.108156 3.356886 34 1 0 1.257851 6.267781 3.199762 35 1 0 -0.142560 9.934012 1.572894 36 1 0 2.587619 8.896364 6.618275 37 1 0 1.651101 4.629204 9.985859 38 1 0 1.220014 5.374653 12.011951 39 1 0 0.576686 6.220009 14.215259 40 1 0 0.611392 10.235039 12.697903 41 1 0 1.257396 9.376963 10.471301 42 1 0 4.710496 8.546200 5.035050 43 1 0 5.017472 6.852215 5.486241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097548 0.000000 3 F 5.627315 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802503 4.447515 4.551040 0.965040 0.000000 6 N 6.820100 5.201082 5.442398 4.153633 4.669562 7 N 6.482607 5.219692 3.477655 4.011247 4.631931 8 N 5.300236 5.311404 3.620186 2.864829 3.618095 9 N 2.598499 7.661124 4.711921 4.189777 4.256063 10 N 9.320469 14.636236 11.544795 11.680800 11.610007 11 C 7.234265 5.127255 4.677163 4.576486 5.108326 12 C 5.566056 5.288922 4.853440 3.001310 3.659335 13 C 4.244609 5.769449 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407840 1.951935 15 C 4.525939 3.608988 2.354272 2.456200 2.518072 16 C 5.044407 2.343300 3.623751 2.777732 2.479681 17 C 6.334114 1.349196 4.078959 4.160386 3.810282 18 C 7.066169 2.369977 3.618087 5.045522 4.813179 19 C 6.731099 3.630053 2.369978 4.889199 4.850761 20 C 5.542341 4.055062 1.377705 3.755267 3.872343 21 C 2.802119 5.818186 2.842039 2.389656 2.695612 22 C 1.766696 6.674963 4.149599 2.851902 2.985375 23 C 1.676672 8.421569 6.558084 4.406595 4.362180 24 C 2.557422 8.563409 6.027480 4.878976 4.871112 25 C 3.983282 9.791735 7.034749 6.335241 6.302352 26 C 4.662695 10.858484 8.382769 7.271430 7.204826 27 C 6.038254 12.035522 9.398715 8.609341 8.534525 28 C 6.742911 12.248044 9.257795 9.101989 9.044016 29 C 6.300936 11.319603 8.061169 8.380898 8.351027 30 C 4.997655 10.063872 6.858329 7.001795 6.988536 31 C 8.164960 13.557417 10.503126 10.525013 10.459192 32 H 8.267717 5.377582 5.230337 5.589801 6.057715 33 H 5.022006 5.672088 5.466395 2.678216 3.331080 34 H 4.755607 2.554570 4.517278 2.435830 1.978158 35 H 8.062646 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103328 2.176103 3.367521 3.652130 37 H 2.407666 9.193583 7.622200 5.176936 5.088247 38 H 4.369172 10.884705 8.760429 7.109262 7.028633 39 H 6.719699 12.885054 10.419445 9.386714 9.295432 40 H 7.134816 11.680323 8.199577 9.014190 8.996269 41 H 4.954691 9.399912 5.924758 6.578886 6.597055 42 H 4.880715 6.212798 2.330436 3.293185 4.059507 43 H 3.899189 6.636991 3.885086 2.490560 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961774 6.874577 6.015461 0.000000 10 N 15.518760 14.279686 13.503660 7.582260 0.000000 11 C 1.357237 1.317083 2.077985 7.940087 15.437458 12 C 1.317841 2.204837 1.343961 6.781474 14.308887 13 C 3.585227 2.425917 1.439071 4.668411 12.091647 14 C 4.258275 3.350297 2.454870 3.766078 11.340365 15 C 4.259971 3.190856 2.854705 4.638493 12.036738 16 C 4.138706 3.715837 3.435680 5.582422 12.903688 17 C 4.758301 4.280018 4.388512 6.623827 13.701869 18 C 5.457830 4.463514 4.867102 6.864458 13.683716 19 C 5.530366 4.019481 4.467484 6.156773 12.909547 20 C 4.938457 3.329319 3.468719 5.041663 12.103385 21 C 5.697680 4.545095 3.747187 2.370522 9.902162 22 C 6.694362 5.791321 4.835842 1.340661 8.877948 23 C 8.450489 7.932159 6.804233 2.298064 7.752219 24 C 8.842346 7.968570 6.989953 1.332645 6.837375 25 C 10.262444 9.269794 8.351274 2.430962 5.370098 26 C 11.269241 10.438376 9.436145 3.704619 4.818498 27 C 12.583733 11.653977 10.700488 4.843757 3.498982 28 C 12.974712 11.826411 10.995218 5.043822 2.586985 29 C 12.117560 10.814564 10.085948 4.204692 3.500366 30 C 10.749770 9.497683 8.737525 2.823692 4.818168 31 C 14.377156 13.174346 12.375908 6.440304 1.158976 32 H 2.146073 2.093179 3.116517 8.865739 16.320040 33 H 2.146638 3.226606 2.126069 6.599998 14.041993 34 H 3.986620 4.119349 3.586010 5.788197 13.128234 35 H 6.246954 5.343551 5.862461 7.799062 14.376462 36 H 6.182182 4.674792 4.144178 2.545856 9.701792 37 H 9.183066 8.835873 7.652650 3.329590 7.685621 38 H 11.127272 10.504589 9.411487 4.059606 5.615660 39 H 13.387697 12.560106 11.556575 5.802917 3.480617 40 H 12.604441 11.153035 10.533914 4.841947 3.481945 41 H 10.143172 8.746767 8.094920 2.463339 5.634117 42 H 4.202122 2.490420 2.046795 4.746054 11.935388 43 H 4.000006 3.233961 2.078026 4.609269 11.868569 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513405 0.000000 14 C 4.249275 3.197754 1.546399 0.000000 15 C 3.984045 3.592354 2.540081 1.555157 0.000000 16 C 4.081722 3.709263 3.552287 2.553961 1.394116 17 C 4.485629 4.663094 4.678778 3.815436 2.384124 18 C 4.847798 5.426175 5.058393 4.340417 2.785649 19 C 4.741969 5.335279 4.410792 3.855618 2.433616 20 C 4.282415 4.464680 3.141439 2.575060 1.390604 21 C 5.592755 4.603355 2.497443 1.472522 2.425417 22 C 6.770790 5.501939 3.562969 2.556026 3.608962 23 C 8.786021 7.184753 5.606677 4.706807 5.825927 24 C 8.968065 7.606340 5.666946 4.772798 5.748171 25 C 10.324672 9.031851 6.987479 6.140734 7.022875 26 C 11.442096 10.006136 8.098176 7.267252 8.223390 27 C 12.700826 11.326673 9.333778 8.525222 9.418224 28 C 12.948108 11.755967 9.596197 8.809801 9.573116 29 C 11.978224 10.945864 8.685504 7.912894 8.569992 30 C 10.639238 9.576086 7.346310 6.542736 7.242263 31 C 14.317995 13.163546 10.968468 10.203217 10.926069 32 H 1.077335 3.125969 4.441443 5.199538 4.728757 33 H 3.142880 1.075933 2.840743 3.308824 3.995762 34 H 4.282108 3.495290 3.790393 2.785244 2.174722 35 H 5.598797 6.358746 6.126812 5.422442 3.867315 36 H 5.844245 5.198172 2.903765 2.187073 2.666865 37 H 9.624071 7.911684 6.513328 5.650286 6.786142 38 H 11.426908 9.846762 8.134410 7.308619 8.355198 39 H 13.573578 12.114439 10.208683 9.407721 10.344256 40 H 12.357055 11.479113 9.141005 8.408388 8.944439 41 H 9.923930 9.025083 6.717539 5.936740 6.512920 42 H 3.739528 3.331358 1.083224 2.176254 2.843718 43 H 4.119797 2.786502 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550701 4.677724 4.974498 4.273515 2.991214 22 C 4.497208 5.667524 6.084629 5.491584 4.283300 23 C 6.433442 7.632059 8.226972 7.791534 6.642429 24 C 6.547990 7.637592 8.002283 7.396740 6.291632 25 C 7.853328 8.855826 9.102852 8.433910 7.407381 26 C 8.964062 10.004492 10.345958 9.747400 8.710713 27 C 10.189023 11.167646 11.419632 10.775156 9.795614 28 C 10.430971 11.308460 11.391154 10.650536 9.754427 29 C 9.500123 10.312219 10.280147 9.467317 8.615189 30 C 8.177343 9.045248 9.079724 8.286942 7.365948 31 C 11.789932 12.620289 12.642741 11.881117 11.038009 32 H 4.729231 4.848760 5.041812 5.011855 4.815539 33 H 4.036451 5.143751 6.065116 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948715 4.855135 4.842915 3.902198 2.688039 37 H 7.290108 8.496603 9.169820 8.804044 7.668148 38 H 8.999337 10.108049 10.586691 10.078840 8.998270 39 H 11.063549 12.066938 12.379514 11.778158 10.786643 40 H 9.919664 10.634341 10.463423 9.584565 8.825388 41 H 7.519224 8.317568 8.238585 7.371696 6.491846 42 H 4.060300 5.003694 5.087463 4.185639 2.943758 43 H 4.395974 5.619329 6.096597 5.470390 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515219 2.218117 1.404084 0.000000 25 C 4.792430 3.598290 2.551851 1.467539 0.000000 26 C 6.004183 4.716137 3.012333 2.499826 1.397100 27 C 7.200495 5.971301 4.393825 3.765318 2.413226 28 C 7.394432 6.315386 5.204328 4.250430 2.783114 29 C 6.455590 5.537947 4.960783 3.745437 2.413816 30 C 5.092608 4.157580 3.789335 2.470634 1.398124 31 C 8.773062 7.727935 6.606961 5.678414 4.211122 32 H 6.503655 7.732524 9.807536 9.938760 11.272442 33 H 4.631632 5.287280 6.662887 7.261680 8.710593 34 H 3.879963 4.602658 6.243937 6.587553 7.955467 35 H 6.012227 7.084224 9.178117 8.922902 9.965448 36 H 1.080704 2.083065 4.441432 3.854082 4.912416 37 H 4.818310 3.473108 1.077488 2.232655 2.933939 38 H 6.183201 4.826875 2.704195 2.736411 2.159554 39 H 8.131419 6.855860 5.044655 4.638417 3.393148 40 H 6.937088 6.179305 5.903196 4.610612 3.394477 41 H 4.466049 3.771739 4.062185 2.659465 2.142663 42 H 2.683857 3.863078 6.046913 5.865854 7.061315 43 H 2.811377 3.521798 5.224719 5.426348 6.748060 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785012 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423542 13.663370 13.857824 12.841807 11.519261 33 H 9.571749 10.922378 11.468966 10.768538 9.397751 34 H 8.950835 10.230284 10.611990 9.794541 8.452746 35 H 11.205009 12.235125 12.155550 11.027889 9.879937 36 H 6.234443 7.305035 7.293898 6.206731 4.909731 37 H 2.874396 4.204699 5.250119 5.291923 4.306349 38 H 1.080104 2.124024 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387705 3.864593 3.385219 2.139423 1.079656 42 H 8.256122 9.406250 9.520423 8.510170 7.224774 43 H 7.745645 8.999783 9.366550 8.566497 7.241146 31 32 33 34 35 31 C 0.000000 32 H 15.211904 0.000000 33 H 12.888577 4.154640 0.000000 34 H 11.997299 5.009410 3.572258 0.000000 35 H 13.365371 5.625236 7.019790 4.248423 0.000000 36 H 8.610298 6.655276 5.400994 4.512644 5.829790 37 H 6.580149 10.663072 7.284530 6.992188 10.106245 38 H 4.566831 12.441882 9.307503 8.857414 11.472500 39 H 2.665477 14.556793 11.644489 11.036641 13.196231 40 H 2.667042 13.167228 11.389154 10.313668 11.154590 41 H 4.582822 10.756399 8.957248 7.908369 9.025067 42 H 10.843718 4.579111 3.826537 4.525509 6.120841 43 H 10.742684 5.144391 2.779158 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585175 2.201494 0.000000 39 H 8.301861 4.644658 2.446030 0.000000 40 H 6.531417 6.313601 4.946140 4.292323 0.000000 41 H 4.104423 4.788723 4.288762 4.944385 2.472119 42 H 2.671296 7.015217 8.421361 10.333237 8.852918 43 H 3.371087 6.043244 7.693423 9.814072 9.103027 41 42 43 41 H 0.000000 42 H 6.493605 0.000000 43 H 6.735232 1.779717 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): 0.3356619 0.0584122 0.0556087 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 2821.9892789741 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 = 2821.9540888495 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= 0.000052 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 572. 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 3.77D-15 for 572. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3185 972. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.54D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001183 -0.000000247 -0.000000584 2 9 -0.000001737 0.000002895 0.000000628 3 9 0.000001003 -0.000000041 0.000000366 4 8 -0.000001604 0.000000065 -0.000000588 5 1 -0.000001770 0.000000710 -0.000000371 6 7 -0.000002404 -0.000000428 -0.000001125 7 7 -0.000000821 -0.000000633 -0.000000607 8 7 -0.000001228 -0.000000802 -0.000000840 9 7 0.000000639 -0.000000279 0.000000104 10 7 0.000003637 -0.000000760 0.000001057 11 6 -0.000001635 -0.000000426 -0.000000807 12 6 -0.000002202 -0.000000644 -0.000001113 13 6 -0.000000646 -0.000000957 -0.000000662 14 6 -0.000000691 -0.000000093 -0.000000272 15 6 -0.000000512 0.000000800 0.000000133 16 6 -0.000001245 0.000001481 0.000000176 17 6 -0.000001029 0.000002192 0.000000586 18 6 -0.000000132 0.000002214 0.000000944 19 6 0.000000580 0.000001389 0.000000896 20 6 0.000000389 0.000000820 0.000000477 21 6 0.000000033 -0.000000179 -0.000000085 22 6 -0.000000107 -0.000000211 -0.000000158 23 6 -0.000000675 -0.000000377 -0.000000394 24 6 0.000000330 -0.000000390 -0.000000019 25 6 0.000001052 -0.000000464 0.000000198 26 6 0.000000778 -0.000000602 0.000000030 27 6 0.000001454 -0.000000666 0.000000248 28 6 0.000002387 -0.000000622 0.000000624 29 6 0.000002640 -0.000000489 0.000000812 30 6 0.000001979 -0.000000407 0.000000585 31 6 0.000003071 -0.000000695 0.000000867 32 1 -0.000001534 -0.000000279 -0.000000718 33 1 -0.000002638 -0.000000716 -0.000001332 34 1 -0.000001932 0.000001508 -0.000000068 35 1 -0.000000033 0.000002821 0.000001246 36 1 0.000000768 -0.000000195 0.000000205 37 1 -0.000001025 -0.000000437 -0.000000570 38 1 0.000000062 -0.000000667 -0.000000286 39 1 0.000001237 -0.000000788 0.000000123 40 1 0.000003382 -0.000000438 0.000001106 41 1 0.000002179 -0.000000298 0.000000700 42 1 0.000000073 -0.000001176 -0.000000500 43 1 -0.000000888 -0.000001490 -0.000001014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003637 RMS 0.000001160 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 0.000000016 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= 7.28D-12 DEPred=-6.17D-12 R=-1.18D+00 Trust test=-1.18D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00089 0.00346 0.00512 0.00618 0.00961 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01973 0.02088 0.02119 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02326 0.02383 0.02478 0.02504 0.02517 Eigenvalues --- 0.02724 0.02939 0.03939 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07141 0.07338 Eigenvalues --- 0.07947 0.08365 0.09125 0.11870 0.12707 Eigenvalues --- 0.14211 0.15808 0.15870 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16099 Eigenvalues --- 0.16142 0.16756 0.20178 0.21427 0.22088 Eigenvalues --- 0.22718 0.23006 0.23188 0.23739 0.23818 Eigenvalues --- 0.24025 0.24399 0.24804 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33117 0.34248 0.34730 Eigenvalues --- 0.34949 0.35365 0.35519 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38014 0.40979 Eigenvalues --- 0.41089 0.41391 0.42084 0.42497 0.42970 Eigenvalues --- 0.44026 0.45216 0.45580 0.46210 0.46382 Eigenvalues --- 0.46631 0.47178 0.47474 0.47844 0.49753 Eigenvalues --- 0.50297 0.52079 0.52447 0.52611 0.53458 Eigenvalues --- 0.53977 0.54752 0.55082 0.57035 0.57640 Eigenvalues --- 0.60902 0.67164 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-5.70757043D-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= 8.93653451D-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 3.33857 0.00000 0.00000 0.00000 0.00000 3.33857 R2 3.16845 0.00000 0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 -0.00000 0.00000 0.00000 0.00000 2.54961 R4 2.60348 -0.00000 0.00000 -0.00000 -0.00000 2.60348 R5 1.82366 0.00000 0.00000 0.00000 0.00000 1.82366 R6 2.66043 -0.00000 0.00000 0.00000 0.00000 2.66043 R7 2.56481 0.00000 0.00000 -0.00000 -0.00000 2.56481 R8 2.49036 0.00000 0.00000 0.00000 0.00000 2.49036 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48893 0.00000 0.00000 0.00000 0.00000 2.48893 R11 2.53972 -0.00000 0.00000 -0.00000 -0.00000 2.53972 R12 2.71945 0.00000 0.00000 0.00000 0.00000 2.71945 R13 2.53348 0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.51833 0.00000 0.00000 -0.00000 -0.00000 2.51833 R15 2.19015 0.00000 0.00000 -0.00000 -0.00000 2.19015 R16 2.03587 0.00000 0.00000 0.00000 0.00000 2.03587 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92227 -0.00000 0.00000 0.00000 0.00000 2.92227 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05588 -0.00000 0.00000 0.00000 0.00000 2.05588 R21 2.93882 0.00000 0.00000 0.00000 0.00000 2.93882 R22 2.78266 -0.00000 0.00000 -0.00000 -0.00000 2.78266 R23 2.63450 0.00000 0.00000 -0.00000 -0.00000 2.63450 R24 2.62786 -0.00000 0.00000 -0.00000 -0.00000 2.62786 R25 2.61310 -0.00000 0.00000 0.00000 0.00000 2.61310 R26 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R27 2.63003 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R28 2.61775 -0.00000 0.00000 -0.00000 -0.00000 2.61775 R29 2.05252 0.00000 0.00000 0.00000 0.00000 2.05252 R30 2.58171 -0.00000 0.00000 -0.00000 -0.00000 2.58171 R31 2.60113 0.00000 0.00000 -0.00000 -0.00000 2.60113 R32 2.04223 0.00000 0.00000 -0.00000 -0.00000 2.04223 R33 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R34 2.03616 0.00000 0.00000 0.00000 0.00000 2.03616 R35 2.77325 -0.00000 0.00000 -0.00000 -0.00000 2.77325 R36 2.64014 -0.00000 0.00000 -0.00000 -0.00000 2.64014 R37 2.64207 -0.00000 0.00000 -0.00000 -0.00000 2.64207 R38 2.61230 -0.00000 0.00000 0.00000 0.00000 2.61230 R39 2.04110 0.00000 0.00000 0.00000 0.00000 2.04110 R40 2.64058 -0.00000 0.00000 0.00000 0.00000 2.64058 R41 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R42 2.64229 -0.00000 0.00000 -0.00000 -0.00000 2.64229 R43 2.69855 -0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61004 -0.00000 0.00000 0.00000 0.00000 2.61004 R45 2.04086 -0.00000 0.00000 0.00000 0.00000 2.04086 R46 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 A1 1.55281 0.00000 0.00000 -0.00000 -0.00000 1.55281 A2 1.90712 -0.00000 0.00000 -0.00000 -0.00000 1.90712 A3 1.78887 0.00000 0.00000 0.00000 0.00000 1.78887 A4 1.78510 -0.00000 0.00000 -0.00000 -0.00000 1.78510 A5 1.91589 0.00000 0.00000 0.00000 0.00000 1.91589 A6 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A7 2.25339 -0.00000 0.00000 -0.00000 -0.00000 2.25339 A8 1.95723 0.00000 0.00000 -0.00000 -0.00000 1.95723 A9 2.01034 0.00000 0.00000 0.00000 0.00000 2.01034 A10 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A11 2.12192 0.00000 0.00000 0.00000 0.00000 2.12192 A12 1.92446 -0.00000 0.00000 -0.00000 -0.00000 1.92446 A13 2.21970 0.00000 0.00000 0.00000 0.00000 2.21970 A14 2.13902 0.00000 0.00000 -0.00000 -0.00000 2.13902 A15 1.92989 -0.00000 0.00000 0.00000 0.00000 1.92989 A16 1.87877 0.00000 0.00000 -0.00000 -0.00000 1.87877 A17 1.91740 -0.00000 0.00000 -0.00000 -0.00000 1.91740 A18 1.92798 0.00000 0.00000 -0.00000 -0.00000 1.92798 A19 1.88826 0.00000 0.00000 0.00000 0.00000 1.88826 A20 1.92181 0.00000 0.00000 0.00000 0.00000 1.92181 A21 1.83125 -0.00000 0.00000 0.00000 0.00000 1.83125 A22 1.95281 0.00000 0.00000 0.00000 0.00000 1.95281 A23 1.95658 0.00000 0.00000 -0.00000 -0.00000 1.95658 A24 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A25 1.94803 -0.00000 0.00000 -0.00000 -0.00000 1.94803 A26 1.85764 -0.00000 0.00000 0.00000 0.00000 1.85764 A27 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A28 2.12566 -0.00000 0.00000 -0.00000 -0.00000 2.12566 A29 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 A30 2.06487 -0.00000 0.00000 0.00000 0.00000 2.06487 A31 2.13967 0.00000 0.00000 -0.00000 -0.00000 2.13967 A32 2.07712 0.00000 0.00000 -0.00000 -0.00000 2.07712 A33 2.06157 0.00000 0.00000 -0.00000 -0.00000 2.06157 A34 2.08879 -0.00000 0.00000 -0.00000 -0.00000 2.08879 A35 2.13195 -0.00000 0.00000 0.00000 0.00000 2.13195 A36 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A37 2.05453 0.00000 0.00000 0.00000 0.00000 2.05453 A38 2.14004 0.00000 0.00000 0.00000 0.00000 2.14004 A39 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 A40 2.03362 -0.00000 0.00000 0.00000 0.00000 2.03362 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.16342 -0.00000 0.00000 -0.00000 -0.00000 2.16342 A43 2.22609 0.00000 0.00000 0.00000 0.00000 2.22609 A44 2.04278 -0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01429 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2.09488 A64 2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A65 2.09150 -0.00000 0.00000 -0.00000 -0.00000 2.09150 A66 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A67 2.08761 -0.00000 0.00000 -0.00000 -0.00000 2.08761 A68 2.09416 -0.00000 0.00000 0.00000 0.00000 2.09416 A69 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A70 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A71 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A72 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A73 3.14200 -0.00000 0.00000 0.00000 0.00000 3.14200 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00594 -0.00000 0.00000 -0.00000 -0.00000 -0.00594 D2 3.08046 -0.00000 0.00000 -0.00000 -0.00000 3.08046 D3 0.00231 0.00000 0.00000 -0.00000 -0.00000 0.00231 D4 3.13793 0.00000 0.00000 -0.00001 -0.00001 3.13792 D5 -2.84932 0.00000 0.00000 0.00000 0.00000 -2.84931 D6 -0.76889 -0.00000 0.00000 0.00000 0.00000 -0.76889 D7 1.31659 0.00000 0.00000 0.00000 0.00000 1.31659 D8 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D9 3.13666 -0.00000 0.00000 -0.00000 -0.00000 3.13666 D10 -0.01124 -0.00000 0.00000 -0.00000 -0.00000 -0.01124 D11 3.13337 -0.00000 0.00000 -0.00000 -0.00000 3.13337 D12 -0.01275 0.00000 0.00000 0.00000 0.00000 -0.01275 D13 -3.04142 0.00000 0.00000 -0.00000 -0.00000 -3.04142 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00595 D15 -3.12773 0.00000 0.00000 0.00000 0.00000 -3.12773 D16 0.01588 0.00000 0.00000 0.00000 0.00000 0.01589 D17 -3.12856 -0.00000 0.00000 0.00000 0.00000 -3.12856 D18 3.03232 0.00000 0.00000 0.00000 0.00000 3.03233 D19 -0.11212 0.00000 0.00000 0.00000 0.00000 -0.11212 D20 1.76021 0.00000 0.00000 0.00000 0.00000 1.76021 D21 -0.34729 0.00000 0.00000 0.00000 0.00000 -0.34728 D22 -2.43999 0.00000 0.00000 0.00000 0.00000 -2.43999 D23 -1.24429 0.00000 0.00000 0.00000 0.00000 -1.24429 D24 2.93140 0.00000 0.00000 0.00000 0.00000 2.93140 D25 0.83869 0.00000 0.00000 0.00000 0.00000 0.83870 D26 0.00804 0.00000 0.00000 0.00000 0.00000 0.00804 D27 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D45 0.10710 0.00000 0.00000 0.00000 0.00000 0.10711 D46 -3.02571 0.00000 0.00000 0.00000 0.00000 -3.02570 D47 -1.94156 0.00000 0.00000 0.00000 0.00000 -1.94156 D48 1.20882 0.00000 0.00000 0.00000 0.00000 1.20882 D49 2.24751 0.00000 0.00000 0.00000 0.00000 2.24751 D50 -0.88530 0.00000 0.00000 0.00000 0.00000 -0.88530 D51 -3.08673 0.00000 0.00000 0.00000 0.00000 -3.08673 D52 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D53 -0.02846 0.00000 0.00000 -0.00000 -0.00000 -0.02846 D54 3.05321 -0.00000 0.00000 -0.00000 -0.00000 3.05321 D55 0.03888 -0.00000 0.00000 -0.00000 -0.00000 0.03888 D56 3.13427 -0.00000 0.00000 -0.00000 -0.00000 3.13427 D57 -3.01772 -0.00000 0.00000 -0.00000 -0.00000 -3.01772 D58 0.07767 0.00000 0.00000 -0.00000 -0.00000 0.07767 D59 3.13592 -0.00000 0.00000 -0.00000 -0.00000 3.13592 D60 -0.05089 -0.00000 0.00000 0.00000 0.00000 -0.05089 D61 0.05206 0.00000 0.00000 -0.00000 -0.00000 0.05206 D62 -3.13475 0.00000 0.00000 0.00000 0.00000 -3.13475 D63 -3.10158 0.00000 0.00000 0.00000 0.00000 -3.10158 D64 0.08206 0.00000 0.00000 -0.00000 -0.00000 0.08206 D65 0.08592 0.00000 0.00000 -0.00000 -0.00000 0.08592 D66 -3.01363 -0.00000 0.00000 -0.00000 -0.00000 -3.01363 D67 -0.03782 0.00000 0.00000 0.00000 0.00000 -0.03782 D68 3.05958 0.00000 0.00000 0.00000 0.00000 3.05958 D69 3.05048 -0.00000 0.00000 0.00000 0.00000 3.05048 D70 -0.04363 -0.00000 0.00000 0.00000 0.00000 -0.04363 D71 0.08518 0.00000 0.00000 -0.00000 -0.00000 0.08517 D72 -3.11610 -0.00000 0.00000 -0.00000 -0.00000 -3.11610 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01683 0.00000 0.00000 -0.00000 -0.00000 0.01683 D75 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D76 3.13365 0.00000 0.00000 -0.00000 -0.00000 3.13365 D77 -3.13333 -0.00000 0.00000 0.00001 0.00001 -3.13332 D78 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00141 D79 -3.08876 0.00000 0.00000 0.00006 0.00006 -3.08870 D80 0.05389 0.00000 0.00000 0.00006 0.00006 0.05395 D81 0.06307 0.00000 0.00000 0.00007 0.00007 0.06313 D82 -3.07747 0.00000 0.00000 0.00006 0.00006 -3.07741 D83 -3.13849 -0.00000 0.00000 -0.00000 -0.00000 -3.13849 D84 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D85 0.00205 -0.00000 0.00000 0.00000 0.00000 0.00205 D86 -3.13503 0.00000 0.00000 0.00001 0.00001 -3.13503 D87 3.13865 -0.00000 0.00000 0.00000 0.00000 3.13865 D88 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D89 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D90 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D91 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13655 -0.00000 0.00000 -0.00001 -0.00001 3.13654 D94 -0.00379 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D97 3.13939 -0.00000 0.00000 -0.00000 -0.00000 3.13939 D98 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D106 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 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 0.000039 0.000004 NO Predicted change in Energy=-7.976129D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232974 5.345029 7.761929 2 9 0 -0.190502 7.364973 1.404110 3 9 0 2.984928 10.101590 4.850510 4 8 0 2.750442 5.900376 5.089306 5 1 0 1.807503 5.708608 5.015873 6 7 0 4.881588 6.221698 1.538584 7 7 0 4.823731 8.230819 2.567281 8 7 0 4.701905 7.230218 3.467407 9 7 0 1.897485 7.717779 8.766771 10 7 0 -0.126112 9.166917 15.928875 11 6 0 4.932433 7.573710 1.431015 12 6 0 4.726893 6.044471 2.835258 13 6 0 4.432864 7.515259 4.852071 14 6 0 2.936206 7.293471 5.171723 15 6 0 2.054725 8.057735 4.143422 16 6 0 1.276309 7.346441 3.231452 17 6 0 0.556286 8.057457 2.289041 18 6 0 0.540339 9.448900 2.264290 19 6 0 1.343773 10.158571 3.141662 20 6 0 2.091778 9.443504 4.033641 21 6 0 2.580962 7.822246 6.499323 22 6 0 2.227443 7.106036 7.620354 23 6 0 1.797218 5.503446 9.373217 24 6 0 1.660094 6.849270 9.749258 25 6 0 1.279787 7.324117 11.084756 26 6 0 1.086494 6.437883 12.147355 27 6 0 0.724826 6.907750 13.396101 28 6 0 0.552452 8.280025 13.595323 29 6 0 0.745383 9.175289 12.538744 30 6 0 1.106482 8.695441 11.294960 31 6 0 0.178052 8.769361 14.883572 32 1 0 5.059822 8.087023 0.492435 33 1 0 4.632975 5.108142 3.356890 34 1 0 1.257843 6.267796 3.199752 35 1 0 -0.142531 9.934041 1.572883 36 1 0 2.587619 8.896363 6.618275 37 1 0 1.651070 4.629206 9.985855 38 1 0 1.220137 5.374663 12.011979 39 1 0 0.576814 6.220016 14.215291 40 1 0 0.611278 10.235027 12.697879 41 1 0 1.257274 9.376954 10.471274 42 1 0 4.710498 8.546185 5.035056 43 1 0 5.017460 6.852198 5.486248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097554 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802506 4.447516 4.551040 0.965040 0.000000 6 N 6.820098 5.201082 5.442402 4.153633 4.669561 7 N 6.482606 5.219692 3.477659 4.011248 4.631931 8 N 5.300234 5.311403 3.620188 2.864829 3.618094 9 N 2.598499 7.661132 4.711920 4.189777 4.256066 10 N 9.320467 14.636255 11.544798 11.680800 11.610012 11 C 7.234263 5.127255 4.677167 4.576486 5.108326 12 C 5.566052 5.288921 4.853441 3.001309 3.659334 13 C 4.244606 5.769448 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407841 1.951935 15 C 4.525941 3.608988 2.354272 2.456200 2.518072 16 C 5.044411 2.343300 3.623751 2.777733 2.479682 17 C 6.334119 1.349196 4.078959 4.160386 3.810282 18 C 7.066173 2.369977 3.618088 5.045523 4.813179 19 C 6.731102 3.630053 2.369978 4.889199 4.850761 20 C 5.542343 4.055062 1.377704 3.755267 3.872343 21 C 2.802119 5.818188 2.842038 2.389656 2.695613 22 C 1.766697 6.674968 4.149598 2.851902 2.985377 23 C 1.676672 8.421579 6.558084 4.406595 4.362184 24 C 2.557422 8.563419 6.027479 4.878976 4.871116 25 C 3.983281 9.791748 7.034749 6.335241 6.302357 26 C 4.662693 10.858524 8.382765 7.271430 7.204842 27 C 6.038253 12.035562 9.398713 8.609342 8.534539 28 C 6.742910 12.248060 9.257796 9.101989 9.044020 29 C 6.300934 11.319594 8.061175 8.380897 8.351022 30 C 4.997654 10.063858 6.858334 7.001795 6.988529 31 C 8.164958 13.557435 10.503129 10.525013 10.459197 32 H 8.267717 5.377583 5.230342 5.589802 6.057716 33 H 5.022000 5.672086 5.466395 2.678214 3.331077 34 H 4.755612 2.554570 4.517278 2.435830 1.978159 35 H 8.062651 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103329 2.176102 3.367520 3.652130 37 H 2.407667 9.193593 7.622200 5.176937 5.088252 38 H 4.369170 10.884766 8.760421 7.109262 7.028658 39 H 6.719698 12.885110 10.419441 9.386715 9.295452 40 H 7.134815 11.680295 8.199587 9.014189 8.996258 41 H 4.954690 9.399872 5.924768 6.578884 6.597038 42 H 4.880713 6.212796 2.330436 3.293185 4.059507 43 H 3.899185 6.636991 3.885086 2.490561 3.439895 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961772 6.874577 6.015459 0.000000 10 N 15.518758 14.279686 13.503656 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781471 14.308882 13 C 3.585227 2.425917 1.439071 4.668408 12.091642 14 C 4.258276 3.350298 2.454870 3.766078 11.340366 15 C 4.259973 3.190858 2.854705 4.638497 12.036746 16 C 4.138706 3.715838 3.435679 5.582428 12.903700 17 C 4.758302 4.280019 4.388511 6.623835 13.701885 18 C 5.457832 4.463516 4.867101 6.864465 13.683733 19 C 5.530368 4.019484 4.467484 6.156778 12.909560 20 C 4.938460 3.329322 3.468720 5.041666 12.103394 21 C 5.697681 4.545096 3.747187 2.370522 9.902164 22 C 6.694361 5.791322 4.835841 1.340661 8.877948 23 C 8.450486 7.932157 6.804230 2.298064 7.752216 24 C 8.842343 7.968568 6.989949 1.332645 6.837374 25 C 10.262442 9.269792 8.351270 2.430962 5.370098 26 C 11.269229 10.438362 9.436127 3.704618 4.818498 27 C 12.583722 11.653965 10.700472 4.843756 3.498982 28 C 12.974710 11.826410 10.995214 5.043823 2.586985 29 C 12.117567 10.814575 10.085957 4.204695 3.500366 30 C 10.749777 9.497695 8.737536 2.823694 4.818168 31 C 14.377153 13.174346 12.375905 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865740 16.320041 33 H 2.146638 3.226606 2.126069 6.599994 14.041986 34 H 3.986619 4.119349 3.586008 5.788203 13.128245 35 H 6.246955 5.343552 5.862461 7.799070 14.376482 36 H 6.182183 4.674794 4.144178 2.545855 9.701794 37 H 9.183064 8.835873 7.652648 3.329589 7.685615 38 H 11.127251 10.504564 9.411456 4.059602 5.615661 39 H 13.387680 12.560087 11.556552 5.802916 3.480617 40 H 12.604453 11.153055 10.533932 4.841950 3.481944 41 H 10.143187 8.746791 8.094944 2.463344 5.634118 42 H 4.202122 2.490420 2.046795 4.746051 11.935384 43 H 4.000006 3.233960 2.078026 4.609263 11.868560 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249277 3.197754 1.546399 0.000000 15 C 3.984047 3.592354 2.540080 1.555157 0.000000 16 C 4.081723 3.709262 3.552287 2.553961 1.394116 17 C 4.485630 4.663093 4.678778 3.815436 2.384124 18 C 4.847801 5.426175 5.058392 4.340417 2.785649 19 C 4.741972 5.335279 4.410791 3.855618 2.433616 20 C 4.282418 4.464681 3.141439 2.575060 1.390604 21 C 5.592756 4.603354 2.497442 1.472522 2.425418 22 C 6.770790 5.501937 3.562967 2.556026 3.608964 23 C 8.786019 7.184749 5.606673 4.706807 5.825930 24 C 8.968064 7.606336 5.666942 4.772798 5.748175 25 C 10.324671 9.031846 6.987474 6.140734 7.022881 26 C 11.442084 10.006120 8.098154 7.267249 8.223403 27 C 12.700816 11.326658 9.333759 8.525220 9.418236 28 C 12.948108 11.755962 9.596193 8.809801 9.573123 29 C 11.978233 10.945870 8.685514 7.912897 8.569991 30 C 10.639247 9.576094 7.346323 6.542739 7.242260 31 C 14.317995 13.163542 10.968464 10.203218 10.926076 32 H 1.077335 3.125969 4.441443 5.199539 4.728759 33 H 3.142880 1.075933 2.840743 3.308822 3.995760 34 H 4.282108 3.495288 3.790393 2.785244 2.174722 35 H 5.598799 6.358745 6.126811 5.422442 3.867315 36 H 5.844247 5.198172 2.903765 2.187073 2.666866 37 H 9.624070 7.911681 6.513326 5.650287 6.786146 38 H 11.426887 9.846735 8.134374 7.308613 8.355215 39 H 13.573562 12.114417 10.208656 9.407717 10.344273 40 H 12.357071 11.479126 9.141026 8.408393 8.944433 41 H 9.923949 9.025100 6.717568 5.936746 6.512909 42 H 3.739528 3.331359 1.083224 2.176254 2.843717 43 H 4.119796 2.786503 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550703 4.677725 4.974500 4.273516 2.991215 22 C 4.497212 5.667528 6.084633 5.491587 4.283302 23 C 6.433448 7.632067 8.226980 7.791539 6.642432 24 C 6.547997 7.637601 8.002292 7.396746 6.291636 25 C 7.853337 8.855837 9.102863 8.433918 7.407386 26 C 8.964086 10.004525 10.345989 9.747421 8.710725 27 C 10.189047 11.167678 11.419663 10.775178 9.795625 28 C 10.430981 11.308473 11.391169 10.650547 9.754434 29 C 9.500119 10.312213 10.280142 9.467315 8.615190 30 C 8.177335 9.045238 9.079715 8.286937 7.365946 31 C 11.789943 12.620304 12.642757 11.881130 11.038017 32 H 4.729233 4.848763 5.041816 5.011859 4.815543 33 H 4.036449 5.143749 6.065115 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948716 4.855136 4.842916 3.902199 2.688040 37 H 7.290115 8.496611 9.169827 8.804049 7.668151 38 H 8.999374 10.108097 10.586736 10.078868 8.998284 39 H 11.063582 12.066982 12.379557 11.778187 10.786658 40 H 9.919649 10.634320 10.463404 9.584554 8.825385 41 H 7.519200 8.317536 8.238553 7.371677 6.491837 42 H 4.060299 5.003692 5.087462 4.185638 2.943757 43 H 4.395974 5.619329 6.096596 5.470389 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792431 3.598290 2.551850 1.467538 0.000000 26 C 6.004180 4.716135 3.012332 2.499826 1.397100 27 C 7.200493 5.971300 4.393824 3.765317 2.413226 28 C 7.394433 6.315386 5.204326 4.250429 2.783114 29 C 6.455594 5.537948 4.960781 3.745437 2.413816 30 C 5.092612 4.157582 3.789333 2.470633 1.398124 31 C 8.773063 7.727935 6.606958 5.678413 4.211122 32 H 6.503656 7.732524 9.807535 9.938760 11.272442 33 H 4.631630 5.287276 6.662880 7.261674 8.710587 34 H 3.879965 4.602662 6.243944 6.587560 7.955476 35 H 6.012229 7.084229 9.178126 8.922913 9.965461 36 H 1.080704 2.083065 4.441432 3.854081 4.912416 37 H 4.818310 3.473109 1.077488 2.232654 2.933935 38 H 6.183194 4.826871 2.704195 2.736409 2.159553 39 H 8.131415 6.855858 5.044654 4.638416 3.393148 40 H 6.937094 6.179308 5.903193 4.610612 3.394477 41 H 4.466057 3.771742 4.062182 2.659465 2.142663 42 H 2.683857 3.863077 6.046909 5.865849 7.061310 43 H 2.811375 3.521794 5.224712 5.426340 6.748051 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423533 13.663362 13.857824 12.841817 11.519271 33 H 9.571730 10.922361 11.468959 10.768542 9.397756 34 H 8.950861 10.230308 10.612000 9.794535 8.452738 35 H 11.205047 12.235163 12.155568 11.027883 9.879926 36 H 6.234439 7.305033 7.293900 6.206737 4.909737 37 H 2.874394 4.204696 5.250114 5.291916 4.306344 38 H 1.080104 2.124025 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256098 9.406228 9.520418 8.510185 7.224791 43 H 7.745612 8.999754 9.366540 8.566510 7.241162 31 32 33 34 35 31 C 0.000000 32 H 15.211905 0.000000 33 H 12.888570 4.154640 0.000000 34 H 11.997309 5.009410 3.572254 0.000000 35 H 13.365391 5.625240 7.019789 4.248423 0.000000 36 H 8.610300 6.655278 5.400993 4.512645 5.829792 37 H 6.580143 10.663072 7.284526 6.992196 10.106254 38 H 4.566832 12.441864 9.307474 8.857453 11.472555 39 H 2.665477 14.556780 11.644465 11.036675 13.196284 40 H 2.667042 13.167245 11.389165 10.313651 11.154567 41 H 4.582822 10.756417 8.957263 7.908344 9.025029 42 H 10.843714 4.579111 3.826538 4.525508 6.120839 43 H 10.742675 5.144391 2.779159 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585167 2.201497 0.000000 39 H 8.301856 4.644656 2.446031 0.000000 40 H 6.531427 6.313594 4.946141 4.292323 0.000000 41 H 4.104435 4.788717 4.288762 4.944385 2.472119 42 H 2.671296 7.015215 8.421320 10.333205 8.852946 43 H 3.371086 6.043239 7.693370 9.814029 9.103054 41 42 43 41 H 0.000000 42 H 6.493643 0.000000 43 H 6.735271 1.779717 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): 0.3356622 0.0584122 0.0556086 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 2821.9890635968 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 = 2821.9538734750 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 448. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3015 2922. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 448. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2287 1557. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.61D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001229 -0.000000268 -0.000000570 2 9 -0.000001743 0.000002884 0.000000625 3 9 0.000001058 0.000000006 0.000000410 4 8 -0.000001636 0.000000081 -0.000000592 5 1 -0.000001760 0.000000690 -0.000000355 6 7 -0.000002483 -0.000000418 -0.000001130 7 7 -0.000000868 -0.000000651 -0.000000616 8 7 -0.000001231 -0.000000768 -0.000000808 9 7 0.000000602 -0.000000301 0.000000116 10 7 0.000003633 -0.000000761 0.000001051 11 6 -0.000001556 -0.000000435 -0.000000805 12 6 -0.000002154 -0.000000647 -0.000001141 13 6 -0.000000642 -0.000000957 -0.000000692 14 6 -0.000000698 -0.000000038 -0.000000330 15 6 -0.000000482 0.000000704 0.000000167 16 6 -0.000001199 0.000001495 0.000000218 17 6 -0.000001043 0.000002185 0.000000578 18 6 -0.000000155 0.000002191 0.000000920 19 6 0.000000555 0.000001552 0.000000850 20 6 0.000000339 0.000000696 0.000000485 21 6 0.000000030 -0.000000155 -0.000000038 22 6 -0.000000106 -0.000000227 -0.000000116 23 6 -0.000000590 -0.000000372 -0.000000432 24 6 0.000000362 -0.000000368 -0.000000061 25 6 0.000001024 -0.000000467 0.000000182 26 6 0.000000769 -0.000000606 0.000000020 27 6 0.000001424 -0.000000703 0.000000247 28 6 0.000002383 -0.000000618 0.000000650 29 6 0.000002678 -0.000000469 0.000000793 30 6 0.000001995 -0.000000407 0.000000576 31 6 0.000003075 -0.000000694 0.000000883 32 1 -0.000001541 -0.000000279 -0.000000713 33 1 -0.000002629 -0.000000713 -0.000001332 34 1 -0.000001927 0.000001506 -0.000000063 35 1 -0.000000026 0.000002813 0.000001257 36 1 0.000000753 -0.000000209 0.000000199 37 1 -0.000001020 -0.000000428 -0.000000606 38 1 0.000000029 -0.000000647 -0.000000266 39 1 0.000001225 -0.000000789 0.000000117 40 1 0.000003396 -0.000000430 0.000001110 41 1 0.000002199 -0.000000299 0.000000715 42 1 0.000000079 -0.000001187 -0.000000500 43 1 -0.000000890 -0.000001494 -0.000001006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003633 RMS 0.000001161 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 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= 3.96D-11 DEPred=-7.98D-12 R=-4.96D+00 Trust test=-4.96D+00 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00089 0.00346 0.00512 0.00618 0.00961 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01973 0.02088 0.02119 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02326 0.02383 0.02478 0.02504 0.02517 Eigenvalues --- 0.02724 0.02939 0.03939 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07141 0.07338 Eigenvalues --- 0.07947 0.08365 0.09125 0.11870 0.12707 Eigenvalues --- 0.14211 0.15808 0.15870 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16099 Eigenvalues --- 0.16142 0.16756 0.20178 0.21427 0.22088 Eigenvalues --- 0.22718 0.23006 0.23188 0.23739 0.23818 Eigenvalues --- 0.24025 0.24399 0.24804 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33117 0.34248 0.34730 Eigenvalues --- 0.34949 0.35365 0.35519 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38014 0.40979 Eigenvalues --- 0.41089 0.41391 0.42084 0.42497 0.42970 Eigenvalues --- 0.44026 0.45216 0.45580 0.46210 0.46382 Eigenvalues --- 0.46631 0.47178 0.47474 0.47844 0.49753 Eigenvalues --- 0.50297 0.52079 0.52447 0.52611 0.53458 Eigenvalues --- 0.53977 0.54752 0.55082 0.57035 0.57640 Eigenvalues --- 0.60902 0.67164 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-7.26259573D-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= 8.93653451D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004404 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 3.33857 -0.00000 0.00000 -0.00000 -0.00000 3.33857 R2 3.16845 -0.00000 0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 0.00000 0.00000 -0.00000 -0.00000 2.54961 R4 2.60348 0.00000 0.00000 0.00000 0.00000 2.60348 R5 1.82366 -0.00000 0.00000 -0.00000 -0.00000 1.82366 R6 2.66043 0.00000 0.00000 -0.00000 -0.00000 2.66043 R7 2.56481 -0.00000 0.00000 0.00000 0.00000 2.56481 R8 2.49036 -0.00000 0.00000 -0.00000 -0.00000 2.49036 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48893 -0.00000 0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 0.00000 0.00000 0.00000 0.00000 2.53972 R12 2.71945 -0.00000 0.00000 -0.00000 -0.00000 2.71945 R13 2.53348 -0.00000 0.00000 -0.00000 -0.00000 2.53348 R14 2.51833 -0.00000 0.00000 0.00000 0.00000 2.51833 R15 2.19015 -0.00000 0.00000 0.00000 0.00000 2.19015 R16 2.03587 -0.00000 0.00000 -0.00000 -0.00000 2.03587 R17 2.03322 -0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92227 0.00000 0.00000 -0.00000 -0.00000 2.92227 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05588 0.00000 0.00000 -0.00000 -0.00000 2.05588 R21 2.93882 -0.00000 0.00000 -0.00000 -0.00000 2.93882 R22 2.78266 0.00000 0.00000 0.00000 0.00000 2.78266 R23 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R24 2.62786 0.00000 0.00000 0.00000 0.00000 2.62786 R25 2.61310 0.00000 0.00000 -0.00000 -0.00000 2.61310 R26 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R27 2.63003 0.00000 0.00000 0.00000 0.00000 2.63003 R28 2.61775 0.00000 0.00000 0.00000 0.00000 2.61775 R29 2.05252 -0.00000 0.00000 -0.00000 -0.00000 2.05252 R30 2.58171 0.00000 0.00000 0.00000 0.00000 2.58171 R31 2.60113 -0.00000 0.00000 0.00000 0.00000 2.60113 R32 2.04223 -0.00000 0.00000 0.00000 0.00000 2.04223 R33 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R34 2.03616 -0.00000 0.00000 -0.00000 -0.00000 2.03616 R35 2.77325 0.00000 0.00000 0.00000 0.00000 2.77325 R36 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R37 2.64207 0.00000 0.00000 0.00000 0.00000 2.64207 R38 2.61230 0.00000 0.00000 -0.00000 -0.00000 2.61230 R39 2.04110 -0.00000 0.00000 -0.00000 -0.00000 2.04110 R40 2.64058 0.00000 0.00000 -0.00000 -0.00000 2.64058 R41 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R42 2.64229 0.00000 0.00000 0.00000 0.00000 2.64229 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61004 0.00000 0.00000 -0.00000 -0.00000 2.61004 R45 2.04086 0.00000 0.00000 -0.00000 -0.00000 2.04086 R46 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 A1 1.55281 -0.00000 0.00000 0.00000 0.00000 1.55281 A2 1.90712 0.00000 0.00000 0.00000 0.00000 1.90712 A3 1.78887 -0.00000 0.00000 -0.00000 -0.00000 1.78887 A4 1.78510 0.00000 0.00000 0.00000 0.00000 1.78510 A5 1.91589 -0.00000 0.00000 -0.00000 -0.00000 1.91589 A6 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A7 2.25339 0.00000 0.00000 0.00000 0.00000 2.25339 A8 1.95723 -0.00000 0.00000 0.00000 0.00000 1.95723 A9 2.01034 -0.00000 0.00000 -0.00000 -0.00000 2.01034 A10 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 -0.00000 0.00000 -0.00000 -0.00000 2.12192 A12 1.92446 0.00000 0.00000 0.00000 0.00000 1.92446 A13 2.21970 -0.00000 0.00000 -0.00000 -0.00000 2.21970 A14 2.13902 -0.00000 0.00000 0.00000 0.00000 2.13902 A15 1.92989 0.00000 0.00000 -0.00000 -0.00000 1.92989 A16 1.87877 -0.00000 0.00000 0.00000 0.00000 1.87877 A17 1.91740 0.00000 0.00000 0.00000 0.00000 1.91740 A18 1.92798 -0.00000 0.00000 0.00000 0.00000 1.92798 A19 1.88826 -0.00000 0.00000 -0.00000 -0.00000 1.88826 A20 1.92181 -0.00000 0.00000 -0.00000 -0.00000 1.92181 A21 1.83125 0.00000 0.00000 -0.00000 -0.00000 1.83125 A22 1.95281 -0.00000 0.00000 -0.00000 -0.00000 1.95281 A23 1.95658 -0.00000 0.00000 0.00000 0.00000 1.95658 A24 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A25 1.94803 0.00000 0.00000 0.00000 0.00000 1.94803 A26 1.85764 -0.00000 0.00000 -0.00000 -0.00000 1.85764 A27 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A28 2.12566 0.00000 0.00000 0.00000 0.00000 2.12566 A29 2.06198 -0.00000 0.00000 0.00000 0.00000 2.06198 A30 2.06487 0.00000 0.00000 -0.00000 -0.00000 2.06487 A31 2.13967 -0.00000 0.00000 0.00000 0.00000 2.13967 A32 2.07712 -0.00000 0.00000 0.00000 0.00000 2.07712 A33 2.06157 -0.00000 0.00000 0.00000 0.00000 2.06157 A34 2.08879 0.00000 0.00000 0.00000 0.00000 2.08879 A35 2.13195 0.00000 0.00000 -0.00000 -0.00000 2.13195 A36 2.08780 0.00000 0.00000 0.00000 0.00000 2.08780 A37 2.05453 -0.00000 0.00000 -0.00000 -0.00000 2.05453 A38 2.14004 -0.00000 0.00000 -0.00000 -0.00000 2.14004 A39 2.05210 -0.00000 0.00000 -0.00000 -0.00000 2.05210 A40 2.03362 0.00000 0.00000 -0.00000 -0.00000 2.03362 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.16342 0.00000 0.00000 0.00000 0.00000 2.16342 A43 2.22609 -0.00000 0.00000 -0.00000 -0.00000 2.22609 A44 2.04278 0.00000 0.00000 -0.00000 -0.00000 2.04278 A45 2.01429 0.00000 0.00000 0.00000 0.00000 2.01429 A46 1.96825 0.00000 0.00000 -0.00000 -0.00000 1.96825 A47 2.19335 0.00000 0.00000 0.00000 0.00000 2.19335 A48 2.12024 -0.00000 0.00000 0.00000 0.00000 2.12024 A49 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A50 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10017 A51 2.22961 0.00000 0.00000 0.00000 0.00000 2.22961 A52 1.99306 -0.00000 0.00000 -0.00000 -0.00000 1.99306 A53 2.10157 -0.00000 0.00000 -0.00000 -0.00000 2.10157 A54 2.18851 0.00000 0.00000 0.00000 0.00000 2.18851 A55 2.12087 0.00000 0.00000 0.00000 0.00000 2.12087 A56 2.07865 -0.00000 0.00000 -0.00000 -0.00000 2.07865 A57 2.08366 -0.00000 0.00000 -0.00000 -0.00000 2.08366 A58 2.10324 0.00000 0.00000 0.00000 0.00000 2.10324 A59 2.10828 0.00000 0.00000 0.00000 0.00000 2.10828 A60 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07165 A61 2.08848 0.00000 0.00000 0.00000 0.00000 2.08848 A62 2.09983 0.00000 0.00000 -0.00000 -0.00000 2.09983 A63 2.09488 -0.00000 0.00000 0.00000 0.00000 2.09488 A64 2.09907 -0.00000 0.00000 -0.00000 -0.00000 2.09907 A65 2.09150 0.00000 0.00000 0.00000 0.00000 2.09150 A66 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A67 2.08761 -0.00000 0.00000 0.00000 0.00000 2.08761 A68 2.09416 0.00000 0.00000 -0.00000 -0.00000 2.09416 A69 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A70 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A71 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A73 3.14200 0.00000 0.00000 -0.00000 -0.00000 3.14200 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00594 0.00000 0.00000 0.00000 0.00000 -0.00594 D2 3.08046 0.00000 0.00000 0.00000 0.00000 3.08046 D3 0.00231 -0.00000 0.00000 0.00000 0.00000 0.00231 D4 3.13792 -0.00000 0.00000 0.00001 0.00001 3.13793 D5 -2.84931 -0.00000 0.00000 -0.00000 -0.00000 -2.84932 D6 -0.76889 0.00000 0.00000 -0.00000 -0.00000 -0.76889 D7 1.31659 -0.00000 0.00000 -0.00000 -0.00000 1.31659 D8 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00314 D9 3.13666 0.00000 0.00000 0.00000 0.00000 3.13666 D10 -0.01124 0.00000 0.00000 0.00000 0.00000 -0.01124 D11 3.13337 0.00000 0.00000 0.00000 0.00000 3.13337 D12 -0.01275 -0.00000 0.00000 -0.00000 -0.00000 -0.01275 D13 -3.04142 -0.00000 0.00000 0.00000 0.00000 -3.04142 D14 0.00595 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12773 -0.00000 0.00000 -0.00000 -0.00000 -3.12773 D16 0.01589 -0.00000 0.00000 -0.00000 -0.00000 0.01588 D17 -3.12856 -0.00000 0.00000 -0.00000 -0.00000 -3.12856 D18 3.03233 -0.00000 0.00000 -0.00000 -0.00000 3.03232 D19 -0.11212 -0.00000 0.00000 -0.00000 -0.00000 -0.11212 D20 1.76021 -0.00000 0.00000 -0.00000 -0.00000 1.76021 D21 -0.34728 -0.00000 0.00000 -0.00000 -0.00000 -0.34729 D22 -2.43999 -0.00000 0.00000 -0.00000 -0.00000 -2.43999 D23 -1.24429 -0.00000 0.00000 -0.00000 -0.00000 -1.24429 D24 2.93140 -0.00000 0.00000 -0.00000 -0.00000 2.93140 D25 0.83870 -0.00000 0.00000 -0.00000 -0.00000 0.83869 D26 0.00804 -0.00000 0.00000 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D45 0.10711 -0.00000 0.00000 -0.00000 -0.00000 0.10710 D46 -3.02570 -0.00000 0.00000 -0.00000 -0.00000 -3.02571 D47 -1.94156 -0.00000 0.00000 -0.00000 -0.00000 -1.94156 D48 1.20882 -0.00000 0.00000 -0.00000 -0.00000 1.20882 D49 2.24751 -0.00000 0.00000 -0.00000 -0.00000 2.24751 D50 -0.88530 -0.00000 0.00000 -0.00000 -0.00000 -0.88530 D51 -3.08673 -0.00000 0.00000 -0.00000 -0.00000 -3.08673 D52 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D53 -0.02846 -0.00000 0.00000 0.00000 0.00000 -0.02846 D54 3.05321 0.00000 0.00000 0.00000 0.00000 3.05321 D55 0.03888 0.00000 0.00000 0.00000 0.00000 0.03888 D56 3.13427 0.00000 0.00000 0.00000 0.00000 3.13427 D57 -3.01772 0.00000 0.00000 0.00000 0.00000 -3.01772 D58 0.07767 -0.00000 0.00000 0.00000 0.00000 0.07767 D59 3.13592 0.00000 0.00000 0.00000 0.00000 3.13592 D60 -0.05089 0.00000 0.00000 -0.00000 -0.00000 -0.05089 D61 0.05206 -0.00000 0.00000 -0.00000 -0.00000 0.05206 D62 -3.13475 -0.00000 0.00000 -0.00000 -0.00000 -3.13475 D63 -3.10158 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0.00000 -0.00007 -0.00007 0.06306 D82 -3.07741 -0.00000 0.00000 -0.00007 -0.00007 -3.07748 D83 -3.13849 0.00000 0.00000 0.00000 0.00000 -3.13849 D84 0.00762 -0.00000 0.00000 -0.00000 -0.00000 0.00762 D85 0.00205 0.00000 0.00000 -0.00000 -0.00000 0.00205 D86 -3.13503 -0.00000 0.00000 -0.00001 -0.00001 -3.13504 D87 3.13865 0.00000 0.00000 -0.00000 -0.00000 3.13865 D88 -0.00152 -0.00000 0.00000 -0.00000 -0.00000 -0.00152 D89 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D90 3.14110 -0.00000 0.00000 0.00000 0.00000 3.14110 D91 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13654 0.00000 0.00000 0.00001 0.00001 3.13655 D94 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00379 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14090 0.00000 0.00000 -0.00000 -0.00000 3.14090 D97 3.13939 0.00000 0.00000 0.00000 0.00000 3.13939 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00193 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D106 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000272 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.009322D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233003 5.345030 7.761935 2 9 0 -0.190512 7.364940 1.404127 3 9 0 2.984912 10.101591 4.850505 4 8 0 2.750464 5.900376 5.089310 5 1 0 1.807525 5.708599 5.015881 6 7 0 4.881590 6.221715 1.538577 7 7 0 4.823718 8.230836 2.567273 8 7 0 4.701907 7.230234 3.467401 9 7 0 1.897492 7.717778 8.766772 10 7 0 -0.126131 9.166922 15.928866 11 6 0 4.932420 7.573727 1.431007 12 6 0 4.726905 6.044487 2.835253 13 6 0 4.432870 7.515273 4.852066 14 6 0 2.936215 7.293473 5.171724 15 6 0 2.054723 8.057727 4.143425 16 6 0 1.276308 7.346425 3.231461 17 6 0 0.556274 8.057433 2.289052 18 6 0 0.540315 9.448875 2.264299 19 6 0 1.343747 10.158556 3.141666 20 6 0 2.091763 9.443496 4.033642 21 6 0 2.580971 7.822247 6.499324 22 6 0 2.227457 7.106035 7.620357 23 6 0 1.797242 5.503446 9.373221 24 6 0 1.660105 6.849269 9.749259 25 6 0 1.279791 7.324116 11.084756 26 6 0 1.086418 6.437878 12.147337 27 6 0 0.724745 6.907746 13.396080 28 6 0 0.552444 8.280027 13.595318 29 6 0 0.745454 9.175297 12.538758 30 6 0 1.106559 8.695447 11.294976 31 6 0 0.178038 8.769365 14.883565 32 1 0 5.059799 8.087041 0.492426 33 1 0 4.632999 5.108158 3.356886 34 1 0 1.257852 6.267779 3.199763 35 1 0 -0.142564 9.934009 1.572896 36 1 0 2.587619 8.896364 6.618275 37 1 0 1.651105 4.629204 9.985860 38 1 0 1.219998 5.374652 12.011947 39 1 0 0.576670 6.220008 14.215255 40 1 0 0.611407 10.235041 12.697906 41 1 0 1.257411 9.376964 10.471305 42 1 0 4.710496 8.546202 5.035049 43 1 0 5.017474 6.852217 5.486240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097548 0.000000 3 F 5.627315 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802503 4.447515 4.551040 0.965040 0.000000 6 N 6.820101 5.201082 5.442398 4.153633 4.669562 7 N 6.482607 5.219692 3.477655 4.011247 4.631931 8 N 5.300236 5.311404 3.620186 2.864829 3.618095 9 N 2.598499 7.661122 4.711921 4.189777 4.256062 10 N 9.320469 14.636234 11.544795 11.680800 11.610007 11 C 7.234265 5.127255 4.677162 4.576485 5.108326 12 C 5.566056 5.288923 4.853439 3.001310 3.659335 13 C 4.244609 5.769449 2.964056 2.344071 3.191134 14 C 3.316644 4.896562 2.826851 1.407840 1.951935 15 C 4.525938 3.608988 2.354272 2.456200 2.518072 16 C 5.044406 2.343300 3.623751 2.777732 2.479681 17 C 6.334113 1.349196 4.078959 4.160386 3.810281 18 C 7.066168 2.369977 3.618087 5.045522 4.813179 19 C 6.731098 3.630053 2.369978 4.889199 4.850761 20 C 5.542341 4.055062 1.377705 3.755267 3.872343 21 C 2.802119 5.818185 2.842039 2.389656 2.695612 22 C 1.766696 6.674962 4.149599 2.851902 2.985375 23 C 1.676672 8.421567 6.558084 4.406595 4.362179 24 C 2.557422 8.563407 6.027480 4.878976 4.871111 25 C 3.983282 9.791733 7.034749 6.335241 6.302351 26 C 4.662695 10.858478 8.382770 7.271430 7.204824 27 C 6.038255 12.035517 9.398716 8.609341 8.534524 28 C 6.742912 12.248042 9.257794 9.101989 9.044015 29 C 6.300936 11.319605 8.061168 8.380898 8.351028 30 C 4.997655 10.063874 6.858328 7.001795 6.988537 31 C 8.164960 13.557415 10.503126 10.525013 10.459192 32 H 8.267717 5.377582 5.230336 5.589801 6.057715 33 H 5.022006 5.672089 5.466395 2.678216 3.331080 34 H 4.755607 2.554570 4.517278 2.435830 1.978158 35 H 8.062645 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103328 2.176103 3.367521 3.652130 37 H 2.407666 9.193582 7.622200 5.176936 5.088246 38 H 4.369172 10.884698 8.760430 7.109262 7.028630 39 H 6.719700 12.885047 10.419446 9.386714 9.295429 40 H 7.134816 11.680326 8.199576 9.014190 8.996270 41 H 4.954691 9.399917 5.924756 6.578886 6.597058 42 H 4.880715 6.212798 2.330436 3.293185 4.059507 43 H 3.899189 6.636991 3.885087 2.490560 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961774 6.874577 6.015461 0.000000 10 N 15.518761 14.279686 13.503660 7.582260 0.000000 11 C 1.357237 1.317083 2.077985 7.940087 15.437458 12 C 1.317841 2.204837 1.343961 6.781474 14.308888 13 C 3.585227 2.425917 1.439071 4.668412 12.091647 14 C 4.258275 3.350296 2.454870 3.766078 11.340365 15 C 4.259971 3.190856 2.854705 4.638493 12.036737 16 C 4.138706 3.715837 3.435680 5.582422 12.903687 17 C 4.758301 4.280018 4.388512 6.623827 13.701867 18 C 5.457830 4.463514 4.867102 6.864457 13.683714 19 C 5.530365 4.019481 4.467484 6.156772 12.909545 20 C 4.938457 3.329318 3.468719 5.041663 12.103384 21 C 5.697680 4.545095 3.747187 2.370522 9.902162 22 C 6.694362 5.791321 4.835842 1.340661 8.877948 23 C 8.450489 7.932160 6.804234 2.298064 7.752219 24 C 8.842347 7.968570 6.989953 1.332645 6.837375 25 C 10.262445 9.269794 8.351275 2.430962 5.370098 26 C 11.269243 10.438378 9.436147 3.704619 4.818498 27 C 12.583735 11.653979 10.700490 4.843757 3.498982 28 C 12.974713 11.826411 10.995219 5.043822 2.586985 29 C 12.117560 10.814563 10.085947 4.204692 3.500366 30 C 10.749769 9.497681 8.737524 2.823691 4.818168 31 C 14.377156 13.174346 12.375909 6.440304 1.158976 32 H 2.146073 2.093179 3.116517 8.865739 16.320039 33 H 2.146638 3.226606 2.126069 6.599998 14.041993 34 H 3.986620 4.119349 3.586010 5.788196 13.128233 35 H 6.246953 5.343551 5.862461 7.799061 14.376459 36 H 6.182182 4.674792 4.144178 2.545856 9.701791 37 H 9.183066 8.835873 7.652650 3.329590 7.685621 38 H 11.127275 10.504592 9.411490 4.059606 5.615660 39 H 13.387699 12.560109 11.556578 5.802917 3.480617 40 H 12.604439 11.153033 10.533912 4.841947 3.481945 41 H 10.143170 8.746764 8.094917 2.463339 5.634118 42 H 4.202122 2.490420 2.046795 4.746054 11.935389 43 H 4.000006 3.233961 2.078026 4.609269 11.868570 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513405 0.000000 14 C 4.249275 3.197754 1.546399 0.000000 15 C 3.984044 3.592354 2.540081 1.555157 0.000000 16 C 4.081722 3.709264 3.552288 2.553961 1.394116 17 C 4.485629 4.663094 4.678778 3.815436 2.384124 18 C 4.847798 5.426175 5.058393 4.340417 2.785649 19 C 4.741968 5.335279 4.410792 3.855618 2.433616 20 C 4.282414 4.464680 3.141439 2.575060 1.390604 21 C 5.592755 4.603355 2.497443 1.472522 2.425416 22 C 6.770790 5.501940 3.562970 2.556026 3.608962 23 C 8.786021 7.184754 5.606677 4.706807 5.825926 24 C 8.968066 7.606341 5.666947 4.772798 5.748171 25 C 10.324672 9.031851 6.987479 6.140734 7.022875 26 C 11.442097 10.006138 8.098178 7.267252 8.223388 27 C 12.700828 11.326675 9.333780 8.525222 9.418222 28 C 12.948108 11.755967 9.596198 8.809801 9.573115 29 C 11.978223 10.945864 8.685502 7.912893 8.569992 30 C 10.639237 9.576086 7.346309 6.542736 7.242264 31 C 14.317995 13.163547 10.968469 10.203217 10.926068 32 H 1.077335 3.125969 4.441443 5.199537 4.728756 33 H 3.142880 1.075933 2.840743 3.308824 3.995762 34 H 4.282108 3.495290 3.790393 2.785244 2.174722 35 H 5.598797 6.358746 6.126812 5.422442 3.867315 36 H 5.844245 5.198172 2.903766 2.187073 2.666865 37 H 9.624071 7.911684 6.513328 5.650286 6.786141 38 H 11.426911 9.846765 8.134415 7.308620 8.355196 39 H 13.573580 12.114441 10.208687 9.407721 10.344254 40 H 12.357053 11.479111 9.141003 8.408387 8.944440 41 H 9.923927 9.025080 6.717535 5.936739 6.512922 42 H 3.739528 3.331358 1.083224 2.176254 2.843718 43 H 4.119797 2.786502 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550701 4.677723 4.974498 4.273514 2.991214 22 C 4.497207 5.667523 6.084628 5.491584 4.283300 23 C 6.433441 7.632058 8.226971 7.791533 6.642428 24 C 6.547989 7.637591 8.002282 7.396739 6.291632 25 C 7.853327 8.855825 9.102850 8.433908 7.407380 26 C 8.964059 10.004488 10.345954 9.747398 8.710712 27 C 10.189020 11.167642 11.419628 10.775154 9.795612 28 C 10.430970 11.308458 11.391152 10.650534 9.754426 29 C 9.500124 10.312220 10.280148 9.467317 8.615189 30 C 8.177344 9.045250 9.079725 8.286942 7.365948 31 C 11.789931 12.620287 12.642739 11.881116 11.038008 32 H 4.729231 4.848760 5.041811 5.011854 4.815539 33 H 4.036452 5.143751 6.065116 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948715 4.855135 4.842915 3.902198 2.688039 37 H 7.290107 8.496602 9.169819 8.804044 7.668148 38 H 8.999333 10.108043 10.586685 10.078836 8.998268 39 H 11.063545 12.066932 12.379509 11.778155 10.786641 40 H 9.919666 10.634343 10.463425 9.584566 8.825388 41 H 7.519227 8.317572 8.238588 7.371699 6.491847 42 H 4.060300 5.003694 5.087464 4.185640 2.943759 43 H 4.395974 5.619329 6.096597 5.470390 4.169479 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515219 2.218117 1.404084 0.000000 25 C 4.792430 3.598290 2.551852 1.467539 0.000000 26 C 6.004183 4.716137 3.012333 2.499827 1.397100 27 C 7.200495 5.971302 4.393825 3.765318 2.413226 28 C 7.394432 6.315386 5.204328 4.250430 2.783114 29 C 6.455589 5.537946 4.960783 3.745437 2.413816 30 C 5.092608 4.157580 3.789335 2.470634 1.398124 31 C 8.773062 7.727935 6.606961 5.678414 4.211123 32 H 6.503654 7.732524 9.807536 9.938760 11.272442 33 H 4.631632 5.287280 6.662887 7.261681 8.710594 34 H 3.879963 4.602657 6.243936 6.587552 7.955466 35 H 6.012227 7.084223 9.178116 8.922901 9.965446 36 H 1.080704 2.083065 4.441433 3.854082 4.912416 37 H 4.818309 3.473108 1.077488 2.232655 2.933939 38 H 6.183202 4.826876 2.704195 2.736411 2.159554 39 H 8.131419 6.855860 5.044655 4.638417 3.393149 40 H 6.937087 6.179305 5.903196 4.610612 3.394477 41 H 4.466048 3.771739 4.062185 2.659465 2.142663 42 H 2.683857 3.863079 6.046913 5.865854 7.061316 43 H 2.811377 3.521799 5.224720 5.426349 6.748061 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785012 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423543 13.663371 13.857823 12.841806 11.519260 33 H 9.571751 10.922380 11.468966 10.768538 9.397750 34 H 8.950832 10.230281 10.611989 9.794541 8.452747 35 H 11.205004 12.235121 12.155548 11.027890 9.879939 36 H 6.234443 7.305036 7.293898 6.206730 4.909730 37 H 2.874396 4.204700 5.250120 5.291923 4.306350 38 H 1.080104 2.124024 3.375485 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387705 3.864593 3.385219 2.139423 1.079656 42 H 8.256125 9.406253 9.520423 8.510169 7.224772 43 H 7.745649 8.999787 9.366551 8.566496 7.241144 31 32 33 34 35 31 C 0.000000 32 H 15.211904 0.000000 33 H 12.888578 4.154640 0.000000 34 H 11.997298 5.009410 3.572258 0.000000 35 H 13.365369 5.625236 7.019790 4.248423 0.000000 36 H 8.610298 6.655276 5.400995 4.512644 5.829790 37 H 6.580150 10.663072 7.284531 6.992187 10.106244 38 H 4.566831 12.441884 9.307507 8.857409 11.472493 39 H 2.665477 14.556795 11.644492 11.036636 13.196224 40 H 2.667042 13.167226 11.389153 10.313669 11.154593 41 H 4.582822 10.756397 8.957246 7.908372 9.025071 42 H 10.843719 4.579112 3.826537 4.525509 6.120842 43 H 10.742686 5.144391 2.779158 4.438953 7.172008 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585176 2.201494 0.000000 39 H 8.301861 4.644658 2.446030 0.000000 40 H 6.531416 6.313602 4.946140 4.292323 0.000000 41 H 4.104421 4.788724 4.288762 4.944385 2.472119 42 H 2.671296 7.015217 8.421367 10.333241 8.852914 43 H 3.371087 6.043244 7.693430 9.814077 9.103024 41 42 43 41 H 0.000000 42 H 6.493600 0.000000 43 H 6.735227 1.779717 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): 0.3356619 0.0584122 0.0556087 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 2821.9893062174 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 = 2821.9541160925 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= 0.000067 -0.000037 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2117. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1761 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1756. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1689 218. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.68D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001176 -0.000000245 -0.000000585 2 9 -0.000001737 0.000002896 0.000000628 3 9 0.000000996 -0.000000048 0.000000360 4 8 -0.000001601 0.000000063 -0.000000587 5 1 -0.000001771 0.000000712 -0.000000374 6 7 -0.000002392 -0.000000429 -0.000001124 7 7 -0.000000817 -0.000000630 -0.000000606 8 7 -0.000001225 -0.000000807 -0.000000842 9 7 0.000000643 -0.000000278 0.000000105 10 7 0.000003637 -0.000000760 0.000001056 11 6 -0.000001645 -0.000000425 -0.000000807 12 6 -0.000002212 -0.000000644 -0.000001111 13 6 -0.000000646 -0.000000956 -0.000000658 14 6 -0.000000691 -0.000000102 -0.000000263 15 6 -0.000000515 0.000000815 0.000000129 16 6 -0.000001251 0.000001479 0.000000171 17 6 -0.000001028 0.000002191 0.000000587 18 6 -0.000000130 0.000002217 0.000000947 19 6 0.000000586 0.000001369 0.000000904 20 6 0.000000395 0.000000835 0.000000476 21 6 0.000000034 -0.000000182 -0.000000091 22 6 -0.000000108 -0.000000208 -0.000000163 23 6 -0.000000686 -0.000000377 -0.000000389 24 6 0.000000325 -0.000000392 -0.000000014 25 6 0.000001056 -0.000000465 0.000000200 26 6 0.000000780 -0.000000600 0.000000028 27 6 0.000001458 -0.000000667 0.000000247 28 6 0.000002389 -0.000000624 0.000000618 29 6 0.000002636 -0.000000488 0.000000810 30 6 0.000001978 -0.000000409 0.000000585 31 6 0.000003067 -0.000000692 0.000000873 32 1 -0.000001533 -0.000000279 -0.000000718 33 1 -0.000002639 -0.000000716 -0.000001332 34 1 -0.000001932 0.000001508 -0.000000069 35 1 -0.000000035 0.000002822 0.000001244 36 1 0.000000770 -0.000000193 0.000000205 37 1 -0.000001026 -0.000000437 -0.000000566 38 1 0.000000067 -0.000000668 -0.000000288 39 1 0.000001239 -0.000000788 0.000000125 40 1 0.000003380 -0.000000438 0.000001106 41 1 0.000002176 -0.000000298 0.000000699 42 1 0.000000072 -0.000001174 -0.000000500 43 1 -0.000000888 -0.000001490 -0.000001015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003637 RMS 0.000001160 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 0.000000020 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= -1.23D-11 DEPred=-1.01D-11 R= 1.22D+00 Trust test= 1.22D+00 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00089 0.00346 0.00512 0.00618 0.00961 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01973 0.02088 0.02119 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02326 0.02383 0.02478 0.02504 0.02517 Eigenvalues --- 0.02724 0.02939 0.03939 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07141 0.07338 Eigenvalues --- 0.07947 0.08365 0.09125 0.11870 0.12707 Eigenvalues --- 0.14211 0.15808 0.15870 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16099 Eigenvalues --- 0.16142 0.16756 0.20178 0.21427 0.22088 Eigenvalues --- 0.22718 0.23006 0.23188 0.23739 0.23818 Eigenvalues --- 0.24025 0.24399 0.24804 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33117 0.34248 0.34730 Eigenvalues --- 0.34949 0.35365 0.35519 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38014 0.40979 Eigenvalues --- 0.41089 0.41391 0.42084 0.42497 0.42970 Eigenvalues --- 0.44026 0.45216 0.45580 0.46210 0.46382 Eigenvalues --- 0.46631 0.47178 0.47474 0.47844 0.49753 Eigenvalues --- 0.50297 0.52079 0.52447 0.52611 0.53458 Eigenvalues --- 0.53977 0.54752 0.55082 0.57035 0.57640 Eigenvalues --- 0.60902 0.67164 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-9.20035783D-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: 0.47035 0.52965 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 3.33857 0.00000 0.00000 0.00000 0.00000 3.33857 R2 3.16845 0.00000 0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 -0.00000 0.00000 -0.00000 0.00000 2.54961 R4 2.60348 -0.00000 -0.00000 0.00000 -0.00000 2.60348 R5 1.82366 0.00000 0.00000 0.00000 0.00000 1.82366 R6 2.66043 -0.00000 0.00000 0.00000 0.00000 2.66043 R7 2.56481 0.00000 -0.00000 0.00000 -0.00000 2.56481 R8 2.49036 0.00000 0.00000 -0.00000 0.00000 2.49036 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48893 0.00000 0.00000 -0.00000 0.00000 2.48893 R11 2.53972 -0.00000 -0.00000 0.00000 -0.00000 2.53972 R12 2.71945 0.00000 0.00000 -0.00000 0.00000 2.71945 R13 2.53348 0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.51833 0.00000 -0.00000 -0.00000 -0.00000 2.51833 R15 2.19015 -0.00000 -0.00000 -0.00000 -0.00000 2.19015 R16 2.03587 0.00000 0.00000 -0.00000 0.00000 2.03587 R17 2.03322 0.00000 -0.00000 0.00000 -0.00000 2.03322 R18 2.92227 -0.00000 0.00000 0.00000 0.00000 2.92227 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05588 -0.00000 0.00000 0.00000 0.00000 2.05588 R21 2.93882 0.00000 0.00000 -0.00000 0.00000 2.93882 R22 2.78266 -0.00000 -0.00000 0.00000 -0.00000 2.78266 R23 2.63450 0.00000 -0.00000 0.00000 -0.00000 2.63450 R24 2.62786 -0.00000 -0.00000 0.00000 -0.00000 2.62786 R25 2.61310 -0.00000 0.00000 0.00000 0.00000 2.61310 R26 2.03952 -0.00000 -0.00000 0.00000 -0.00000 2.03952 R27 2.63003 -0.00000 -0.00000 -0.00000 -0.00000 2.63003 R28 2.61775 -0.00000 -0.00000 -0.00000 -0.00000 2.61775 R29 2.05252 0.00000 0.00000 -0.00000 0.00000 2.05252 R30 2.58171 -0.00000 -0.00000 -0.00000 -0.00000 2.58171 R31 2.60113 0.00000 -0.00000 0.00000 -0.00000 2.60113 R32 2.04223 0.00000 -0.00000 0.00000 -0.00000 2.04223 R33 2.65333 -0.00000 -0.00000 -0.00000 -0.00000 2.65333 R34 2.03616 0.00000 0.00000 -0.00000 0.00000 2.03616 R35 2.77325 -0.00000 -0.00000 -0.00000 -0.00000 2.77325 R36 2.64014 -0.00000 -0.00000 -0.00000 -0.00000 2.64014 R37 2.64207 -0.00000 -0.00000 -0.00000 -0.00000 2.64207 R38 2.61230 -0.00000 0.00000 0.00000 0.00000 2.61230 R39 2.04110 0.00000 0.00000 -0.00000 0.00000 2.04110 R40 2.64058 -0.00000 0.00000 0.00000 0.00000 2.64058 R41 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R42 2.64229 -0.00000 -0.00000 0.00000 -0.00000 2.64229 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61004 -0.00000 0.00000 0.00000 0.00000 2.61004 R45 2.04086 -0.00000 0.00000 0.00000 0.00000 2.04086 R46 2.04025 0.00000 0.00000 -0.00000 0.00000 2.04025 A1 1.55281 0.00000 -0.00000 -0.00000 -0.00000 1.55281 A2 1.90712 -0.00000 -0.00000 -0.00000 -0.00000 1.90712 A3 1.78887 0.00000 0.00000 -0.00000 0.00000 1.78887 A4 1.78510 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0.07767 D59 3.13592 -0.00000 -0.00000 -0.00000 -0.00000 3.13592 D60 -0.05089 -0.00000 0.00000 0.00000 0.00000 -0.05089 D61 0.05206 0.00000 0.00000 -0.00000 -0.00000 0.05206 D62 -3.13475 0.00000 0.00000 -0.00000 0.00000 -3.13475 D63 -3.10158 0.00000 0.00000 -0.00000 0.00000 -3.10158 D64 0.08206 0.00000 -0.00000 0.00000 -0.00000 0.08206 D65 0.08592 0.00000 -0.00000 -0.00000 -0.00000 0.08592 D66 -3.01363 -0.00000 -0.00000 0.00000 -0.00000 -3.01363 D67 -0.03782 0.00000 0.00000 0.00000 0.00000 -0.03782 D68 3.05958 0.00000 0.00000 -0.00000 0.00000 3.05958 D69 3.05048 -0.00000 0.00000 -0.00000 0.00000 3.05048 D70 -0.04363 -0.00000 0.00000 0.00000 0.00000 -0.04363 D71 0.08518 0.00000 -0.00000 -0.00000 -0.00000 0.08518 D72 -3.11610 -0.00000 -0.00000 -0.00000 -0.00000 -3.11610 D73 -3.06508 0.00000 -0.00000 -0.00000 -0.00000 -3.06508 D74 0.01683 0.00000 -0.00000 -0.00000 -0.00000 0.01683 D75 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D76 3.13365 0.00000 -0.00000 0.00000 -0.00000 3.13365 D77 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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=-9.208969D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232988 5.345030 7.761932 2 9 0 -0.190506 7.364957 1.404118 3 9 0 2.984921 10.101591 4.850508 4 8 0 2.750453 5.900376 5.089308 5 1 0 1.807513 5.708604 5.015877 6 7 0 4.881589 6.221706 1.538581 7 7 0 4.823725 8.230827 2.567277 8 7 0 4.701906 7.230225 3.467404 9 7 0 1.897488 7.717778 8.766771 10 7 0 -0.126121 9.166919 15.928871 11 6 0 4.932427 7.573718 1.431012 12 6 0 4.726899 6.044479 2.835256 13 6 0 4.432866 7.515265 4.852069 14 6 0 2.936210 7.293472 5.171724 15 6 0 2.054724 8.057731 4.143423 16 6 0 1.276309 7.346434 3.231456 17 6 0 0.556280 8.057446 2.289046 18 6 0 0.540327 9.448888 2.264294 19 6 0 1.343761 10.158564 3.141664 20 6 0 2.091771 9.443500 4.033641 21 6 0 2.580966 7.822247 6.499323 22 6 0 2.227450 7.106036 7.620355 23 6 0 1.797229 5.503446 9.373219 24 6 0 1.660099 6.849269 9.749259 25 6 0 1.279789 7.324117 11.084756 26 6 0 1.086458 6.437881 12.147347 27 6 0 0.724788 6.907748 13.396091 28 6 0 0.552448 8.280026 13.595321 29 6 0 0.745417 9.175293 12.538751 30 6 0 1.106518 8.695444 11.294968 31 6 0 0.178046 8.769363 14.883568 32 1 0 5.059811 8.087031 0.492431 33 1 0 4.632986 5.108150 3.356888 34 1 0 1.257847 6.267788 3.199757 35 1 0 -0.142547 9.934026 1.572889 36 1 0 2.587619 8.896363 6.618275 37 1 0 1.651086 4.629205 9.985857 38 1 0 1.220072 5.374658 12.011964 39 1 0 0.576747 6.220012 14.215274 40 1 0 0.611339 10.235034 12.697892 41 1 0 1.257338 9.376958 10.471288 42 1 0 4.710497 8.546193 5.035053 43 1 0 5.017466 6.852207 5.486245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097551 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802505 4.447515 4.551040 0.965040 0.000000 6 N 6.820099 5.201082 5.442400 4.153633 4.669561 7 N 6.482607 5.219692 3.477657 4.011247 4.631931 8 N 5.300235 5.311403 3.620187 2.864829 3.618095 9 N 2.598499 7.661127 4.711920 4.189777 4.256065 10 N 9.320468 14.636245 11.544796 11.680800 11.610010 11 C 7.234264 5.127255 4.677165 4.576486 5.108326 12 C 5.566054 5.288922 4.853440 3.001309 3.659335 13 C 4.244608 5.769448 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407840 1.951935 15 C 4.525940 3.608988 2.354272 2.456200 2.518072 16 C 5.044409 2.343300 3.623751 2.777732 2.479681 17 C 6.334116 1.349196 4.078959 4.160386 3.810282 18 C 7.066171 2.369977 3.618088 5.045523 4.813179 19 C 6.731100 3.630053 2.369978 4.889199 4.850761 20 C 5.542342 4.055062 1.377704 3.755267 3.872343 21 C 2.802119 5.818187 2.842038 2.389656 2.695613 22 C 1.766696 6.674966 4.149599 2.851902 2.985376 23 C 1.676672 8.421573 6.558084 4.406595 4.362182 24 C 2.557422 8.563414 6.027479 4.878976 4.871114 25 C 3.983282 9.791741 7.034749 6.335241 6.302354 26 C 4.662694 10.858503 8.382767 7.271430 7.204834 27 C 6.038254 12.035541 9.398714 8.609341 8.534532 28 C 6.742911 12.248052 9.257796 9.101989 9.044018 29 C 6.300935 11.319599 8.061172 8.380897 8.351025 30 C 4.997655 10.063865 6.858331 7.001795 6.988533 31 C 8.164959 13.557425 10.503128 10.525013 10.459194 32 H 8.267717 5.377583 5.230339 5.589801 6.057716 33 H 5.022003 5.672087 5.466395 2.678215 3.331079 34 H 4.755609 2.554570 4.517278 2.435830 1.978158 35 H 8.062648 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103329 2.176103 3.367520 3.652130 37 H 2.407666 9.193588 7.622200 5.176936 5.088249 38 H 4.369171 10.884734 8.760425 7.109262 7.028645 39 H 6.719699 12.885081 10.419443 9.386715 9.295441 40 H 7.134815 11.680310 8.199582 9.014190 8.996264 41 H 4.954690 9.399893 5.924762 6.578885 6.597047 42 H 4.880714 6.212797 2.330436 3.293185 4.059507 43 H 3.899187 6.636991 3.885086 2.490561 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961773 6.874577 6.015460 0.000000 10 N 15.518759 14.279686 13.503658 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781472 14.308885 13 C 3.585227 2.425917 1.439071 4.668410 12.091645 14 C 4.258276 3.350297 2.454870 3.766078 11.340365 15 C 4.259972 3.190857 2.854705 4.638495 12.036742 16 C 4.138706 3.715838 3.435679 5.582425 12.903694 17 C 4.758302 4.280018 4.388512 6.623831 13.701877 18 C 5.457831 4.463515 4.867101 6.864462 13.683724 19 C 5.530367 4.019482 4.467484 6.156775 12.909553 20 C 4.938458 3.329320 3.468720 5.041665 12.103389 21 C 5.697680 4.545096 3.747187 2.370522 9.902163 22 C 6.694362 5.791321 4.835841 1.340661 8.877948 23 C 8.450487 7.932158 6.804232 2.298064 7.752218 24 C 8.842345 7.968569 6.989951 1.332645 6.837375 25 C 10.262443 9.269793 8.351273 2.430962 5.370098 26 C 11.269235 10.438369 9.436137 3.704618 4.818498 27 C 12.583728 11.653971 10.700481 4.843757 3.498982 28 C 12.974711 11.826410 10.995216 5.043823 2.586985 29 C 12.117563 10.814569 10.085952 4.204694 3.500366 30 C 10.749774 9.497688 8.737530 2.823693 4.818168 31 C 14.377155 13.174346 12.375907 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865740 16.320040 33 H 2.146638 3.226606 2.126069 6.599996 14.041989 34 H 3.986620 4.119349 3.586009 5.788200 13.128239 35 H 6.246954 5.343552 5.862461 7.799066 14.376471 36 H 6.182183 4.674793 4.144178 2.545855 9.701793 37 H 9.183065 8.835873 7.652649 3.329590 7.685618 38 H 11.127262 10.504577 9.411472 4.059604 5.615660 39 H 13.387689 12.560097 11.556564 5.802917 3.480617 40 H 12.604447 11.153045 10.533923 4.841949 3.481945 41 H 10.143179 8.746778 8.094931 2.463341 5.634118 42 H 4.202122 2.490420 2.046795 4.746052 11.935386 43 H 4.000006 3.233961 2.078026 4.609266 11.868565 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249276 3.197754 1.546399 0.000000 15 C 3.984046 3.592354 2.540080 1.555157 0.000000 16 C 4.081722 3.709263 3.552287 2.553961 1.394116 17 C 4.485629 4.663093 4.678778 3.815436 2.384124 18 C 4.847799 5.426175 5.058392 4.340417 2.785649 19 C 4.741970 5.335279 4.410792 3.855618 2.433616 20 C 4.282416 4.464681 3.141439 2.575060 1.390604 21 C 5.592756 4.603355 2.497442 1.472522 2.425417 22 C 6.770790 5.501938 3.562968 2.556026 3.608963 23 C 8.786020 7.184751 5.606675 4.706807 5.825928 24 C 8.968065 7.606338 5.666944 4.772798 5.748173 25 C 10.324672 9.031849 6.987476 6.140734 7.022878 26 C 11.442091 10.006128 8.098166 7.267251 8.223396 27 C 12.700822 11.326666 9.333769 8.525221 9.418230 28 C 12.948108 11.755965 9.596195 8.809801 9.573119 29 C 11.978229 10.945867 8.685508 7.912895 8.569991 30 C 10.639242 9.576090 7.346316 6.542738 7.242262 31 C 14.317995 13.163544 10.968466 10.203218 10.926072 32 H 1.077335 3.125969 4.441443 5.199538 4.728758 33 H 3.142880 1.075933 2.840743 3.308823 3.995761 34 H 4.282108 3.495289 3.790393 2.785244 2.174722 35 H 5.598798 6.358745 6.126812 5.422442 3.867315 36 H 5.844246 5.198172 2.903765 2.187073 2.666865 37 H 9.624071 7.911683 6.513327 5.650287 6.786144 38 H 11.426898 9.846749 8.134393 7.308616 8.355206 39 H 13.573571 12.114429 10.208670 9.407719 10.344264 40 H 12.357063 11.479119 9.141015 8.408390 8.944436 41 H 9.923939 9.025091 6.717552 5.936743 6.512915 42 H 3.739528 3.331358 1.083224 2.176254 2.843717 43 H 4.119797 2.786502 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550702 4.677724 4.974499 4.273515 2.991215 22 C 4.497210 5.667526 6.084631 5.491586 4.283301 23 C 6.433445 7.632062 8.226976 7.791536 6.642430 24 C 6.547993 7.637596 8.002287 7.396743 6.291634 25 C 7.853332 8.855831 9.102857 8.433913 7.407383 26 C 8.964073 10.004507 10.345972 9.747410 8.710719 27 C 10.189034 11.167661 11.419646 10.775166 9.795619 28 C 10.430976 11.308466 11.391161 10.650541 9.754430 29 C 9.500121 10.312216 10.280145 9.467316 8.615190 30 C 8.177339 9.045243 9.079720 8.286939 7.365947 31 C 11.789937 12.620296 12.642748 11.881123 11.038013 32 H 4.729232 4.848761 5.041814 5.011857 4.815541 33 H 4.036450 5.143750 6.065116 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948716 4.855135 4.842916 3.902199 2.688039 37 H 7.290111 8.496607 9.169823 8.804047 7.668150 38 H 8.999354 10.108071 10.586712 10.078853 8.998277 39 H 11.063564 12.066958 12.379535 11.778172 10.786650 40 H 9.919657 10.634331 10.463414 9.584560 8.825387 41 H 7.519213 8.317553 8.238570 7.371687 6.491842 42 H 4.060299 5.003693 5.087463 4.185639 2.943758 43 H 4.395974 5.619329 6.096596 5.470390 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792430 3.598290 2.551851 1.467538 0.000000 26 C 6.004181 4.716136 3.012332 2.499826 1.397100 27 C 7.200494 5.971301 4.393824 3.765318 2.413226 28 C 7.394432 6.315386 5.204327 4.250429 2.783114 29 C 6.455592 5.537947 4.960782 3.745437 2.413816 30 C 5.092610 4.157581 3.789334 2.470634 1.398124 31 C 8.773062 7.727935 6.606960 5.678414 4.211122 32 H 6.503656 7.732524 9.807535 9.938760 11.272442 33 H 4.631631 5.287278 6.662884 7.261677 8.710590 34 H 3.879964 4.602660 6.243940 6.587556 7.955471 35 H 6.012228 7.084226 9.178121 8.922907 9.965454 36 H 1.080704 2.083065 4.441432 3.854082 4.912416 37 H 4.818310 3.473108 1.077488 2.232654 2.933937 38 H 6.183198 4.826873 2.704195 2.736410 2.159553 39 H 8.131417 6.855859 5.044654 4.638417 3.393148 40 H 6.937091 6.179306 5.903195 4.610612 3.394477 41 H 4.466053 3.771741 4.062184 2.659465 2.142663 42 H 2.683857 3.863078 6.046911 5.865852 7.061313 43 H 2.811376 3.521796 5.224716 5.426344 6.748056 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423538 13.663366 13.857824 12.841812 11.519266 33 H 9.571740 10.922370 11.468962 10.768540 9.397753 34 H 8.950847 10.230295 10.611995 9.794538 8.452742 35 H 11.205027 12.235143 12.155558 11.027886 9.879932 36 H 6.234441 7.305034 7.293899 6.206734 4.909734 37 H 2.874395 4.204698 5.250117 5.291920 4.306347 38 H 1.080104 2.124025 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256111 9.406240 9.520421 8.510177 7.224782 43 H 7.745629 8.999769 9.366545 8.566503 7.241153 31 32 33 34 35 31 C 0.000000 32 H 15.211905 0.000000 33 H 12.888574 4.154640 0.000000 34 H 11.997304 5.009410 3.572256 0.000000 35 H 13.365381 5.625238 7.019789 4.248423 0.000000 36 H 8.610299 6.655277 5.400994 4.512645 5.829791 37 H 6.580146 10.663072 7.284528 6.992192 10.106249 38 H 4.566832 12.441873 9.307489 8.857432 11.472526 39 H 2.665477 14.556787 11.644478 11.036657 13.196256 40 H 2.667042 13.167236 11.389159 10.313660 11.154579 41 H 4.582822 10.756408 8.957255 7.908357 9.025049 42 H 10.843716 4.579111 3.826537 4.525509 6.120840 43 H 10.742680 5.144391 2.779158 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585171 2.201495 0.000000 39 H 8.301859 4.644657 2.446030 0.000000 40 H 6.531422 6.313598 4.946141 4.292323 0.000000 41 H 4.104428 4.788720 4.288762 4.944385 2.472119 42 H 2.671296 7.015216 8.421342 10.333222 8.852931 43 H 3.371087 6.043241 7.693398 9.814052 9.103040 41 42 43 41 H 0.000000 42 H 6.493623 0.000000 43 H 6.735250 1.779717 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): 0.3356620 0.0584122 0.0556087 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 2821.9891772199 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 = 2821.9539870966 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= -0.000035 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2668. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1689 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2668. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2710 1643. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.52D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001205 -0.000000250 -0.000000570 2 9 -0.000001740 0.000002889 0.000000626 3 9 0.000001050 -0.000000002 0.000000405 4 8 -0.000001620 0.000000077 -0.000000588 5 1 -0.000001767 0.000000697 -0.000000365 6 7 -0.000002441 -0.000000419 -0.000001131 7 7 -0.000000844 -0.000000649 -0.000000607 8 7 -0.000001230 -0.000000781 -0.000000827 9 7 0.000000623 -0.000000284 0.000000093 10 7 0.000003633 -0.000000759 0.000001057 11 6 -0.000001597 -0.000000433 -0.000000807 12 6 -0.000002178 -0.000000641 -0.000001123 13 6 -0.000000646 -0.000000958 -0.000000680 14 6 -0.000000698 -0.000000051 -0.000000298 15 6 -0.000000494 0.000000726 0.000000155 16 6 -0.000001214 0.000001491 0.000000206 17 6 -0.000001035 0.000002201 0.000000581 18 6 -0.000000145 0.000002198 0.000000933 19 6 0.000000551 0.000001490 0.000000854 20 6 0.000000350 0.000000731 0.000000471 21 6 0.000000031 -0.000000172 -0.000000065 22 6 -0.000000107 -0.000000220 -0.000000133 23 6 -0.000000630 -0.000000386 -0.000000422 24 6 0.000000346 -0.000000380 -0.000000042 25 6 0.000001037 -0.000000461 0.000000193 26 6 0.000000767 -0.000000611 0.000000037 27 6 0.000001431 -0.000000662 0.000000253 28 6 0.000002381 -0.000000619 0.000000654 29 6 0.000002659 -0.000000491 0.000000821 30 6 0.000001991 -0.000000397 0.000000581 31 6 0.000003084 -0.000000708 0.000000838 32 1 -0.000001538 -0.000000279 -0.000000715 33 1 -0.000002633 -0.000000717 -0.000001331 34 1 -0.000001930 0.000001510 -0.000000066 35 1 -0.000000026 0.000002815 0.000001256 36 1 0.000000761 -0.000000205 0.000000203 37 1 -0.000001023 -0.000000433 -0.000000585 38 1 0.000000044 -0.000000660 -0.000000279 39 1 0.000001229 -0.000000788 0.000000114 40 1 0.000003393 -0.000000434 0.000001106 41 1 0.000002193 -0.000000299 0.000000707 42 1 0.000000077 -0.000001184 -0.000000500 43 1 -0.000000887 -0.000001493 -0.000001009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003633 RMS 0.000001160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000034 RMS 0.000000007 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= -3.68D-11 DEPred=-9.21D-12 R= 4.00D+00 Trust test= 4.00D+00 RLast= 7.67D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00089 0.00346 0.00512 0.00618 0.00961 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01973 0.02088 0.02119 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02326 0.02383 0.02478 0.02504 0.02517 Eigenvalues --- 0.02724 0.02939 0.03939 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07141 0.07338 Eigenvalues --- 0.07947 0.08365 0.09125 0.11870 0.12707 Eigenvalues --- 0.14211 0.15808 0.15870 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16099 Eigenvalues --- 0.16142 0.16756 0.20178 0.21427 0.22088 Eigenvalues --- 0.22718 0.23006 0.23188 0.23739 0.23818 Eigenvalues --- 0.24025 0.24399 0.24804 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33117 0.34248 0.34730 Eigenvalues --- 0.34949 0.35365 0.35519 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38014 0.40979 Eigenvalues --- 0.41089 0.41391 0.42084 0.42497 0.42970 Eigenvalues --- 0.44026 0.45216 0.45580 0.46210 0.46382 Eigenvalues --- 0.46631 0.47178 0.47474 0.47844 0.49753 Eigenvalues --- 0.50297 0.52079 0.52447 0.52611 0.53458 Eigenvalues --- 0.53977 0.54752 0.55082 0.57035 0.57640 Eigenvalues --- 0.60902 0.67164 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-1.09115085D-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= 8.93653451D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001654 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 3.33857 -0.00000 0.00000 -0.00000 -0.00000 3.33857 R2 3.16845 -0.00000 0.00000 0.00000 0.00000 3.16845 R3 2.54961 0.00000 0.00000 -0.00000 -0.00000 2.54961 R4 2.60348 0.00000 0.00000 0.00000 0.00000 2.60348 R5 1.82366 0.00000 0.00000 -0.00000 -0.00000 1.82366 R6 2.66043 -0.00000 0.00000 -0.00000 -0.00000 2.66043 R7 2.56481 -0.00000 0.00000 0.00000 0.00000 2.56481 R8 2.49036 0.00000 0.00000 -0.00000 -0.00000 2.49036 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48893 -0.00000 0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 -0.00000 0.00000 0.00000 0.00000 2.53972 R12 2.71945 -0.00000 0.00000 -0.00000 -0.00000 2.71945 R13 2.53348 -0.00000 0.00000 -0.00000 -0.00000 2.53348 R14 2.51833 0.00000 0.00000 0.00000 0.00000 2.51833 R15 2.19015 0.00000 0.00000 0.00000 0.00000 2.19015 R16 2.03587 -0.00000 0.00000 -0.00000 -0.00000 2.03587 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92227 0.00000 0.00000 -0.00000 -0.00000 2.92227 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05588 0.00000 0.00000 -0.00000 -0.00000 2.05588 R21 2.93882 -0.00000 0.00000 -0.00000 -0.00000 2.93882 R22 2.78266 -0.00000 0.00000 -0.00000 -0.00000 2.78266 R23 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R24 2.62786 0.00000 0.00000 0.00000 0.00000 2.62786 R25 2.61310 0.00000 0.00000 -0.00000 -0.00000 2.61310 R26 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R27 2.63003 -0.00000 0.00000 0.00000 0.00000 2.63003 R28 2.61775 -0.00000 0.00000 -0.00000 -0.00000 2.61775 R29 2.05252 -0.00000 0.00000 -0.00000 -0.00000 2.05252 R30 2.58171 0.00000 0.00000 0.00000 0.00000 2.58171 R31 2.60113 -0.00000 0.00000 0.00000 0.00000 2.60113 R32 2.04223 -0.00000 0.00000 0.00000 0.00000 2.04223 R33 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R34 2.03616 0.00000 0.00000 0.00000 0.00000 2.03616 R35 2.77325 0.00000 0.00000 0.00000 0.00000 2.77325 R36 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R37 2.64207 0.00000 0.00000 0.00000 0.00000 2.64207 R38 2.61230 0.00000 0.00000 -0.00000 -0.00000 2.61230 R39 2.04110 0.00000 0.00000 -0.00000 -0.00000 2.04110 R40 2.64058 -0.00000 0.00000 -0.00000 -0.00000 2.64058 R41 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R42 2.64229 -0.00000 0.00000 -0.00000 -0.00000 2.64229 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61004 0.00000 0.00000 -0.00000 -0.00000 2.61004 R45 2.04086 -0.00000 0.00000 -0.00000 -0.00000 2.04086 R46 2.04025 0.00000 0.00000 -0.00000 -0.00000 2.04025 A1 1.55281 0.00000 0.00000 0.00000 0.00000 1.55281 A2 1.90712 0.00000 0.00000 0.00000 0.00000 1.90712 A3 1.78887 -0.00000 0.00000 -0.00000 -0.00000 1.78887 A4 1.78510 0.00000 0.00000 0.00000 0.00000 1.78510 A5 1.91589 -0.00000 0.00000 -0.00000 -0.00000 1.91589 A6 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A7 2.25339 0.00000 0.00000 0.00000 0.00000 2.25339 A8 1.95723 -0.00000 0.00000 0.00000 0.00000 1.95723 A9 2.01034 -0.00000 0.00000 -0.00000 -0.00000 2.01034 A10 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 0.00000 0.00000 0.00000 0.00000 2.12192 A12 1.92446 -0.00000 0.00000 0.00000 0.00000 1.92446 A13 2.21970 -0.00000 0.00000 -0.00000 -0.00000 2.21970 A14 2.13902 0.00000 0.00000 0.00000 0.00000 2.13902 A15 1.92989 0.00000 0.00000 -0.00000 -0.00000 1.92989 A16 1.87877 -0.00000 0.00000 0.00000 0.00000 1.87877 A17 1.91740 -0.00000 0.00000 -0.00000 -0.00000 1.91740 A18 1.92798 -0.00000 0.00000 0.00000 0.00000 1.92798 A19 1.88826 0.00000 0.00000 -0.00000 -0.00000 1.88826 A20 1.92181 -0.00000 0.00000 -0.00000 -0.00000 1.92181 A21 1.83125 0.00000 0.00000 -0.00000 -0.00000 1.83125 A22 1.95281 -0.00000 0.00000 -0.00000 -0.00000 1.95281 A23 1.95658 0.00000 0.00000 0.00000 0.00000 1.95658 A24 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A25 1.94803 -0.00000 0.00000 0.00000 0.00000 1.94803 A26 1.85764 0.00000 0.00000 -0.00000 -0.00000 1.85764 A27 2.09242 -0.00000 0.00000 0.00000 0.00000 2.09242 A28 2.12566 0.00000 0.00000 0.00000 0.00000 2.12566 A29 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 A30 2.06487 0.00000 0.00000 -0.00000 -0.00000 2.06487 A31 2.13967 -0.00000 0.00000 0.00000 0.00000 2.13967 A32 2.07712 -0.00000 0.00000 -0.00000 -0.00000 2.07712 A33 2.06157 -0.00000 0.00000 -0.00000 -0.00000 2.06157 A34 2.08879 -0.00000 0.00000 -0.00000 -0.00000 2.08879 A35 2.13195 0.00000 0.00000 0.00000 0.00000 2.13195 A36 2.08780 0.00000 0.00000 0.00000 0.00000 2.08780 A37 2.05453 -0.00000 0.00000 -0.00000 -0.00000 2.05453 A38 2.14004 -0.00000 0.00000 -0.00000 -0.00000 2.14004 A39 2.05210 -0.00000 0.00000 -0.00000 -0.00000 2.05210 A40 2.03362 0.00000 0.00000 -0.00000 -0.00000 2.03362 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.16342 0.00000 0.00000 0.00000 0.00000 2.16342 A43 2.22609 0.00000 0.00000 0.00000 0.00000 2.22609 A44 2.04278 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09488 A64 2.09907 0.00000 0.00000 -0.00000 -0.00000 2.09907 A65 2.09150 -0.00000 0.00000 0.00000 0.00000 2.09150 A66 2.09262 -0.00000 0.00000 0.00000 0.00000 2.09262 A67 2.08761 0.00000 0.00000 0.00000 0.00000 2.08761 A68 2.09416 0.00000 0.00000 -0.00000 -0.00000 2.09416 A69 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A70 2.10431 -0.00000 0.00000 0.00000 0.00000 2.10431 A71 2.07958 0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09930 0.00000 0.00000 -0.00000 -0.00000 2.09930 A73 3.14200 0.00000 0.00000 -0.00000 -0.00000 3.14200 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00594 0.00000 0.00000 0.00000 0.00000 -0.00594 D2 3.08046 0.00000 0.00000 0.00000 0.00000 3.08046 D3 0.00231 -0.00000 0.00000 0.00000 0.00000 0.00231 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13793 D5 -2.84931 -0.00000 0.00000 0.00000 0.00000 -2.84931 D6 -0.76889 0.00000 0.00000 0.00000 0.00000 -0.76889 D7 1.31659 -0.00000 0.00000 -0.00000 -0.00000 1.31659 D8 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D81 0.06310 -0.00000 0.00000 -0.00003 -0.00003 0.06307 D82 -3.07744 -0.00000 0.00000 -0.00003 -0.00003 -3.07747 D83 -3.13849 0.00000 0.00000 0.00000 0.00000 -3.13849 D84 0.00762 -0.00000 0.00000 -0.00000 -0.00000 0.00762 D85 0.00205 0.00000 0.00000 -0.00000 -0.00000 0.00205 D86 -3.13503 -0.00000 0.00000 -0.00000 -0.00000 -3.13503 D87 3.13865 0.00000 0.00000 -0.00000 -0.00000 3.13865 D88 -0.00152 -0.00000 0.00000 -0.00000 -0.00000 -0.00152 D89 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D90 3.14110 -0.00000 0.00000 0.00000 0.00000 3.14110 D91 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13655 0.00000 0.00000 0.00000 0.00000 3.13655 D94 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00379 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14090 0.00000 0.00000 -0.00000 -0.00000 3.14090 D97 3.13939 0.00000 0.00000 0.00000 0.00000 3.13939 D98 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D106 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.417427D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232998 5.345030 7.761934 2 9 0 -0.190510 7.364945 1.404124 3 9 0 2.984915 10.101591 4.850506 4 8 0 2.750461 5.900376 5.089310 5 1 0 1.807522 5.708601 5.015880 6 7 0 4.881590 6.221712 1.538578 7 7 0 4.823720 8.230834 2.567274 8 7 0 4.701907 7.230231 3.467402 9 7 0 1.897491 7.717778 8.766771 10 7 0 -0.126128 9.166921 15.928868 11 6 0 4.932422 7.573725 1.431009 12 6 0 4.726903 6.044485 2.835254 13 6 0 4.432869 7.515271 4.852067 14 6 0 2.936214 7.293472 5.171724 15 6 0 2.054723 8.057728 4.143425 16 6 0 1.276309 7.346427 3.231460 17 6 0 0.556276 8.057436 2.289051 18 6 0 0.540318 9.448879 2.264298 19 6 0 1.343751 10.158558 3.141666 20 6 0 2.091766 9.443497 4.033642 21 6 0 2.580970 7.822247 6.499324 22 6 0 2.227455 7.106035 7.620356 23 6 0 1.797237 5.503446 9.373221 24 6 0 1.660103 6.849269 9.749259 25 6 0 1.279791 7.324116 11.084756 26 6 0 1.086430 6.437879 12.147339 27 6 0 0.724758 6.907747 13.396083 28 6 0 0.552446 8.280027 13.595319 29 6 0 0.745444 9.175296 12.538756 30 6 0 1.106547 8.695446 11.294974 31 6 0 0.178041 8.769364 14.883566 32 1 0 5.059802 8.087038 0.492428 33 1 0 4.632995 5.108155 3.356886 34 1 0 1.257851 6.267782 3.199761 35 1 0 -0.142559 9.934014 1.572894 36 1 0 2.587619 8.896364 6.618275 37 1 0 1.651099 4.629205 9.985859 38 1 0 1.220020 5.374653 12.011952 39 1 0 0.576693 6.220009 14.215260 40 1 0 0.611387 10.235039 12.697902 41 1 0 1.257390 9.376963 10.471300 42 1 0 4.710496 8.546200 5.035050 43 1 0 5.017472 6.852215 5.486242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097548 0.000000 3 F 5.627315 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802503 4.447515 4.551040 0.965040 0.000000 6 N 6.820100 5.201083 5.442399 4.153633 4.669561 7 N 6.482607 5.219692 3.477655 4.011247 4.631930 8 N 5.300236 5.311404 3.620186 2.864829 3.618095 9 N 2.598499 7.661124 4.711920 4.189777 4.256063 10 N 9.320469 14.636237 11.544795 11.680800 11.610008 11 C 7.234265 5.127255 4.677163 4.576486 5.108325 12 C 5.566056 5.288923 4.853440 3.001310 3.659335 13 C 4.244609 5.769449 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407840 1.951935 15 C 4.525939 3.608988 2.354272 2.456200 2.518072 16 C 5.044407 2.343300 3.623751 2.777732 2.479681 17 C 6.334114 1.349196 4.078959 4.160386 3.810281 18 C 7.066169 2.369977 3.618087 5.045522 4.813179 19 C 6.731099 3.630053 2.369978 4.889199 4.850761 20 C 5.542341 4.055062 1.377705 3.755267 3.872343 21 C 2.802119 5.818186 2.842039 2.389656 2.695613 22 C 1.766696 6.674963 4.149599 2.851902 2.985375 23 C 1.676672 8.421569 6.558084 4.406595 4.362180 24 C 2.557422 8.563409 6.027480 4.878976 4.871112 25 C 3.983282 9.791736 7.034749 6.335241 6.302353 26 C 4.662694 10.858485 8.382769 7.271430 7.204827 27 C 6.038254 12.035524 9.398715 8.609341 8.534526 28 C 6.742911 12.248045 9.257795 9.101989 9.044016 29 C 6.300935 11.319603 8.061169 8.380898 8.351027 30 C 4.997655 10.063871 6.858329 7.001795 6.988536 31 C 8.164959 13.557418 10.503127 10.525013 10.459193 32 H 8.267717 5.377582 5.230337 5.589801 6.057715 33 H 5.022006 5.672088 5.466395 2.678216 3.331080 34 H 4.755607 2.554570 4.517278 2.435830 1.978158 35 H 8.062646 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103328 2.176103 3.367521 3.652130 37 H 2.407666 9.193583 7.622200 5.176936 5.088247 38 H 4.369171 10.884708 8.760428 7.109262 7.028635 39 H 6.719699 12.885057 10.419445 9.386714 9.295433 40 H 7.134816 11.680322 8.199578 9.014190 8.996269 41 H 4.954691 9.399910 5.924758 6.578886 6.597055 42 H 4.880715 6.212798 2.330436 3.293185 4.059507 43 H 3.899189 6.636991 3.885086 2.490560 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961774 6.874577 6.015461 0.000000 10 N 15.518760 14.279686 13.503660 7.582260 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781474 14.308887 13 C 3.585227 2.425917 1.439071 4.668411 12.091646 14 C 4.258275 3.350297 2.454870 3.766078 11.340365 15 C 4.259972 3.190856 2.854705 4.638493 12.036739 16 C 4.138706 3.715837 3.435680 5.582423 12.903689 17 C 4.758302 4.280018 4.388512 6.623828 13.701870 18 C 5.457831 4.463515 4.867102 6.864458 13.683717 19 C 5.530366 4.019482 4.467484 6.156773 12.909548 20 C 4.938458 3.329319 3.468719 5.041663 12.103386 21 C 5.697680 4.545095 3.747187 2.370522 9.902163 22 C 6.694362 5.791321 4.835842 1.340661 8.877948 23 C 8.450489 7.932159 6.804233 2.298064 7.752218 24 C 8.842346 7.968570 6.989953 1.332645 6.837375 25 C 10.262444 9.269793 8.351274 2.430962 5.370098 26 C 11.269241 10.438375 9.436144 3.704619 4.818498 27 C 12.583733 11.653976 10.700488 4.843757 3.498982 28 C 12.974712 11.826411 10.995218 5.043822 2.586985 29 C 12.117561 10.814565 10.085948 4.204693 3.500366 30 C 10.749771 9.497683 8.737526 2.823692 4.818168 31 C 14.377156 13.174346 12.375908 6.440304 1.158976 32 H 2.146073 2.093179 3.116517 8.865739 16.320040 33 H 2.146638 3.226606 2.126069 6.599998 14.041992 34 H 3.986620 4.119349 3.586010 5.788198 13.128235 35 H 6.246954 5.343552 5.862461 7.799062 14.376462 36 H 6.182182 4.674792 4.144178 2.545855 9.701792 37 H 9.183066 8.835874 7.652650 3.329590 7.685620 38 H 11.127271 10.504588 9.411485 4.059605 5.615660 39 H 13.387696 12.560105 11.556574 5.802917 3.480617 40 H 12.604441 11.153036 10.533915 4.841948 3.481945 41 H 10.143173 8.746768 8.094921 2.463340 5.634117 42 H 4.202122 2.490420 2.046795 4.746054 11.935388 43 H 4.000006 3.233961 2.078026 4.609268 11.868568 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249275 3.197754 1.546399 0.000000 15 C 3.984045 3.592354 2.540081 1.555157 0.000000 16 C 4.081722 3.709264 3.552287 2.553961 1.394116 17 C 4.485629 4.663094 4.678778 3.815436 2.384124 18 C 4.847799 5.426176 5.058393 4.340417 2.785649 19 C 4.741969 5.335279 4.410792 3.855618 2.433616 20 C 4.282415 4.464680 3.141439 2.575060 1.390604 21 C 5.592755 4.603355 2.497443 1.472522 2.425417 22 C 6.770790 5.501939 3.562969 2.556026 3.608962 23 C 8.786021 7.184753 5.606677 4.706807 5.825927 24 C 8.968065 7.606340 5.666946 4.772798 5.748172 25 C 10.324672 9.031851 6.987478 6.140734 7.022876 26 C 11.442095 10.006135 8.098174 7.267252 8.223391 27 C 12.700826 11.326672 9.333777 8.525222 9.418225 28 C 12.948108 11.755967 9.596197 8.809801 9.573117 29 C 11.978225 10.945865 8.685504 7.912894 8.569992 30 C 10.639238 9.576087 7.346311 6.542736 7.242263 31 C 14.317995 13.163546 10.968468 10.203217 10.926069 32 H 1.077335 3.125969 4.441443 5.199538 4.728757 33 H 3.142880 1.075933 2.840743 3.308824 3.995762 34 H 4.282108 3.495290 3.790393 2.785244 2.174722 35 H 5.598797 6.358746 6.126812 5.422442 3.867315 36 H 5.844245 5.198172 2.903765 2.187073 2.666865 37 H 9.624071 7.911684 6.513328 5.650286 6.786142 38 H 11.426907 9.846761 8.134408 7.308618 8.355198 39 H 13.573578 12.114438 10.208682 9.407720 10.344257 40 H 12.357056 11.479114 9.141006 8.408388 8.944439 41 H 9.923931 9.025084 6.717540 5.936740 6.512920 42 H 3.739528 3.331358 1.083224 2.176254 2.843718 43 H 4.119797 2.786502 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550701 4.677724 4.974498 4.273515 2.991214 22 C 4.497208 5.667524 6.084629 5.491584 4.283300 23 C 6.433442 7.632059 8.226972 7.791534 6.642429 24 C 6.547990 7.637592 8.002283 7.396740 6.291632 25 C 7.853328 8.855827 9.102852 8.433910 7.407381 26 C 8.964063 10.004493 10.345959 9.747401 8.710714 27 C 10.189024 11.167647 11.419633 10.775157 9.795614 28 C 10.430972 11.308460 11.391155 10.650536 9.754427 29 C 9.500123 10.312219 10.280147 9.467317 8.615190 30 C 8.177343 9.045248 9.079724 8.286941 7.365948 31 C 11.789933 12.620290 12.642741 11.881118 11.038010 32 H 4.729231 4.848761 5.041812 5.011855 4.815539 33 H 4.036451 5.143751 6.065116 6.030922 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948715 4.855135 4.842915 3.902198 2.688039 37 H 7.290108 8.496603 9.169820 8.804044 7.668148 38 H 8.999339 10.108051 10.586693 10.078841 8.998270 39 H 11.063550 12.066940 12.379516 11.778159 10.786644 40 H 9.919664 10.634340 10.463422 9.584564 8.825388 41 H 7.519223 8.317567 8.238583 7.371695 6.491846 42 H 4.060300 5.003694 5.087463 4.185639 2.943758 43 H 4.395974 5.619329 6.096597 5.470390 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515219 2.218117 1.404084 0.000000 25 C 4.792430 3.598290 2.551851 1.467539 0.000000 26 C 6.004182 4.716137 3.012332 2.499826 1.397100 27 C 7.200495 5.971301 4.393825 3.765318 2.413226 28 C 7.394432 6.315386 5.204328 4.250430 2.783114 29 C 6.455590 5.537947 4.960783 3.745437 2.413816 30 C 5.092609 4.157581 3.789335 2.470634 1.398124 31 C 8.773062 7.727935 6.606960 5.678414 4.211122 32 H 6.503655 7.732524 9.807536 9.938760 11.272442 33 H 4.631632 5.287280 6.662887 7.261680 8.710593 34 H 3.879964 4.602658 6.243937 6.587553 7.955468 35 H 6.012227 7.084224 9.178117 8.922902 9.965448 36 H 1.080704 2.083065 4.441432 3.854082 4.912416 37 H 4.818310 3.473108 1.077488 2.232655 2.933938 38 H 6.183201 4.826875 2.704195 2.736411 2.159554 39 H 8.131419 6.855860 5.044654 4.638417 3.393148 40 H 6.937089 6.179305 5.903196 4.610612 3.394477 41 H 4.466050 3.771739 4.062185 2.659465 2.142663 42 H 2.683857 3.863078 6.046913 5.865854 7.061315 43 H 2.811377 3.521798 5.224719 5.426348 6.748060 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785012 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423541 13.663370 13.857824 12.841808 11.519262 33 H 9.571748 10.922377 11.468965 10.768539 9.397751 34 H 8.950836 10.230285 10.611991 9.794541 8.452746 35 H 11.205011 12.235127 12.155550 11.027889 9.879937 36 H 6.234443 7.305035 7.293898 6.206732 4.909731 37 H 2.874396 4.204699 5.250119 5.291922 4.306349 38 H 1.080104 2.124024 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139423 1.079656 42 H 8.256121 9.406249 9.520422 8.510171 7.224775 43 H 7.745643 8.999782 9.366549 8.566498 7.241147 31 32 33 34 35 31 C 0.000000 32 H 15.211904 0.000000 33 H 12.888577 4.154640 0.000000 34 H 11.997300 5.009410 3.572258 0.000000 35 H 13.365372 5.625237 7.019790 4.248423 0.000000 36 H 8.610298 6.655276 5.400994 4.512645 5.829790 37 H 6.580149 10.663072 7.284530 6.992189 10.106245 38 H 4.566831 12.441881 9.307502 8.857416 11.472502 39 H 2.665477 14.556792 11.644488 11.036642 13.196233 40 H 2.667042 13.167229 11.389155 10.313667 11.154589 41 H 4.582822 10.756400 8.957249 7.908368 9.025065 42 H 10.843718 4.579111 3.826537 4.525509 6.120841 43 H 10.742684 5.144391 2.779158 4.438953 7.172008 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585175 2.201494 0.000000 39 H 8.301860 4.644657 2.446030 0.000000 40 H 6.531418 6.313601 4.946141 4.292323 0.000000 41 H 4.104423 4.788723 4.288762 4.944385 2.472119 42 H 2.671296 7.015217 8.421359 10.333235 8.852919 43 H 3.371087 6.043244 7.693421 9.814070 9.103029 41 42 43 41 H 0.000000 42 H 6.493607 0.000000 43 H 6.735234 1.779717 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): 0.3356619 0.0584122 0.0556087 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 2821.9892604409 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 = 2821.9540703168 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= 0.000025 -0.000014 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 555. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2309 25. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 555. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1925 1808. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.30D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001194 -0.000000255 -0.000000591 2 9 -0.000001740 0.000002893 0.000000626 3 9 0.000001003 -0.000000041 0.000000364 4 8 -0.000001615 0.000000066 -0.000000591 5 1 -0.000001765 0.000000708 -0.000000367 6 7 -0.000002425 -0.000000429 -0.000001123 7 7 -0.000000831 -0.000000633 -0.000000611 8 7 -0.000001233 -0.000000797 -0.000000832 9 7 0.000000628 -0.000000287 0.000000116 10 7 0.000003634 -0.000000758 0.000001061 11 6 -0.000001614 -0.000000425 -0.000000807 12 6 -0.000002188 -0.000000650 -0.000001121 13 6 -0.000000642 -0.000000953 -0.000000666 14 6 -0.000000694 -0.000000094 -0.000000274 15 6 -0.000000507 0.000000808 0.000000133 16 6 -0.000001239 0.000001481 0.000000181 17 6 -0.000001034 0.000002174 0.000000586 18 6 -0.000000138 0.000002216 0.000000935 19 6 0.000000594 0.000001414 0.000000907 20 6 0.000000385 0.000000805 0.000000485 21 6 0.000000034 -0.000000173 -0.000000075 22 6 -0.000000105 -0.000000212 -0.000000152 23 6 -0.000000653 -0.000000373 -0.000000396 24 6 0.000000338 -0.000000381 -0.000000025 25 6 0.000001044 -0.000000467 0.000000191 26 6 0.000000776 -0.000000605 0.000000028 27 6 0.000001450 -0.000000677 0.000000245 28 6 0.000002386 -0.000000616 0.000000630 29 6 0.000002647 -0.000000485 0.000000805 30 6 0.000001980 -0.000000407 0.000000585 31 6 0.000003072 -0.000000697 0.000000865 32 1 -0.000001536 -0.000000279 -0.000000717 33 1 -0.000002637 -0.000000713 -0.000001333 34 1 -0.000001931 0.000001505 -0.000000067 35 1 -0.000000036 0.000002822 0.000001243 36 1 0.000000765 -0.000000198 0.000000202 37 1 -0.000001026 -0.000000433 -0.000000581 38 1 0.000000056 -0.000000658 -0.000000279 39 1 0.000001236 -0.000000790 0.000000123 40 1 0.000003385 -0.000000437 0.000001105 41 1 0.000002183 -0.000000298 0.000000702 42 1 0.000000073 -0.000001179 -0.000000501 43 1 -0.000000890 -0.000001491 -0.000001013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003634 RMS 0.000001160 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 0.000000011 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= -4.55D-13 DEPred=-1.42D-12 R= 3.21D-01 Trust test= 3.21D-01 RLast= 5.39D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00089 0.00346 0.00512 0.00618 0.00961 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01973 0.02088 0.02119 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02326 0.02383 0.02478 0.02504 0.02517 Eigenvalues --- 0.02724 0.02939 0.03939 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07141 0.07338 Eigenvalues --- 0.07947 0.08365 0.09125 0.11870 0.12707 Eigenvalues --- 0.14211 0.15808 0.15870 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16099 Eigenvalues --- 0.16142 0.16756 0.20178 0.21427 0.22088 Eigenvalues --- 0.22718 0.23006 0.23188 0.23739 0.23818 Eigenvalues --- 0.24025 0.24399 0.24804 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33117 0.34248 0.34730 Eigenvalues --- 0.34949 0.35365 0.35519 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38014 0.40979 Eigenvalues --- 0.41089 0.41391 0.42084 0.42497 0.42970 Eigenvalues --- 0.44026 0.45216 0.45580 0.46210 0.46382 Eigenvalues --- 0.46631 0.47178 0.47474 0.47844 0.49753 Eigenvalues --- 0.50297 0.52079 0.52447 0.52611 0.53458 Eigenvalues --- 0.53977 0.54752 0.55082 0.57035 0.57640 Eigenvalues --- 0.60902 0.67164 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-2.66256519D-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= 8.93653451D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002672 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 3.33857 0.00000 0.00000 0.00000 0.00000 3.33857 R2 3.16845 0.00000 0.00000 0.00000 0.00000 3.16845 R3 2.54961 -0.00000 0.00000 0.00000 0.00000 2.54961 R4 2.60348 -0.00000 0.00000 -0.00000 -0.00000 2.60348 R5 1.82366 -0.00000 0.00000 0.00000 0.00000 1.82366 R6 2.66043 -0.00000 0.00000 0.00000 0.00000 2.66043 R7 2.56481 0.00000 0.00000 -0.00000 -0.00000 2.56481 R8 2.49036 -0.00000 0.00000 0.00000 0.00000 2.49036 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48893 0.00000 0.00000 0.00000 0.00000 2.48893 R11 2.53972 -0.00000 0.00000 -0.00000 -0.00000 2.53972 R12 2.71945 0.00000 0.00000 0.00000 0.00000 2.71945 R13 2.53348 0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.51833 0.00000 0.00000 -0.00000 -0.00000 2.51833 R15 2.19015 0.00000 0.00000 -0.00000 -0.00000 2.19015 R16 2.03587 0.00000 0.00000 0.00000 0.00000 2.03587 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92227 -0.00000 0.00000 0.00000 0.00000 2.92227 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05588 -0.00000 0.00000 0.00000 0.00000 2.05588 R21 2.93882 0.00000 0.00000 0.00000 0.00000 2.93882 R22 2.78266 -0.00000 0.00000 -0.00000 -0.00000 2.78266 R23 2.63450 0.00000 0.00000 -0.00000 -0.00000 2.63450 R24 2.62786 -0.00000 0.00000 -0.00000 -0.00000 2.62786 R25 2.61310 -0.00000 0.00000 0.00000 0.00000 2.61310 R26 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R27 2.63003 0.00000 0.00000 -0.00000 -0.00000 2.63003 R28 2.61775 -0.00000 0.00000 0.00000 0.00000 2.61775 R29 2.05252 0.00000 0.00000 0.00000 0.00000 2.05252 R30 2.58171 -0.00000 0.00000 -0.00000 -0.00000 2.58171 R31 2.60113 0.00000 0.00000 -0.00000 -0.00000 2.60113 R32 2.04223 0.00000 0.00000 -0.00000 -0.00000 2.04223 R33 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R34 2.03616 0.00000 0.00000 0.00000 0.00000 2.03616 R35 2.77325 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1.95723 0.00000 0.00000 -0.00000 -0.00000 1.95723 A9 2.01034 0.00000 0.00000 0.00000 0.00000 2.01034 A10 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A11 2.12192 0.00000 0.00000 -0.00000 -0.00000 2.12192 A12 1.92446 -0.00000 0.00000 -0.00000 -0.00000 1.92446 A13 2.21970 0.00000 0.00000 0.00000 0.00000 2.21970 A14 2.13902 0.00000 0.00000 -0.00000 -0.00000 2.13902 A15 1.92989 -0.00000 0.00000 0.00000 0.00000 1.92989 A16 1.87877 0.00000 0.00000 -0.00000 -0.00000 1.87877 A17 1.91740 -0.00000 0.00000 0.00000 0.00000 1.91740 A18 1.92798 0.00000 0.00000 -0.00000 -0.00000 1.92798 A19 1.88826 -0.00000 0.00000 0.00000 0.00000 1.88826 A20 1.92181 0.00000 0.00000 0.00000 0.00000 1.92181 A21 1.83125 -0.00000 0.00000 0.00000 0.00000 1.83125 A22 1.95281 0.00000 0.00000 0.00000 0.00000 1.95281 A23 1.95658 0.00000 0.00000 -0.00000 -0.00000 1.95658 A24 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A25 1.94803 -0.00000 0.00000 -0.00000 -0.00000 1.94803 A26 1.85764 0.00000 0.00000 0.00000 0.00000 1.85764 A27 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A28 2.12566 -0.00000 0.00000 -0.00000 -0.00000 2.12566 A29 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 A30 2.06487 -0.00000 0.00000 0.00000 0.00000 2.06487 A31 2.13967 0.00000 0.00000 -0.00000 -0.00000 2.13967 A32 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A33 2.06157 0.00000 0.00000 0.00000 0.00000 2.06157 A34 2.08879 0.00000 0.00000 0.00000 0.00000 2.08879 A35 2.13195 -0.00000 0.00000 -0.00000 -0.00000 2.13195 A36 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A37 2.05453 0.00000 0.00000 0.00000 0.00000 2.05453 A38 2.14004 0.00000 0.00000 0.00000 0.00000 2.14004 A39 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 A40 2.03362 -0.00000 0.00000 0.00000 0.00000 2.03362 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.16342 -0.00000 0.00000 -0.00000 -0.00000 2.16342 A43 2.22609 0.00000 0.00000 0.00000 0.00000 2.22609 A44 2.04278 -0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01429 0.00000 0.00000 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2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A65 2.09150 -0.00000 0.00000 -0.00000 -0.00000 2.09150 A66 2.09262 0.00000 0.00000 -0.00000 -0.00000 2.09262 A67 2.08761 -0.00000 0.00000 -0.00000 -0.00000 2.08761 A68 2.09416 0.00000 0.00000 0.00000 0.00000 2.09416 A69 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A70 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A71 2.07958 0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A73 3.14200 -0.00000 0.00000 0.00000 0.00000 3.14200 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00594 -0.00000 0.00000 -0.00000 -0.00000 -0.00594 D2 3.08046 -0.00000 0.00000 -0.00000 -0.00000 3.08046 D3 0.00231 0.00000 0.00000 -0.00000 -0.00000 0.00231 D4 3.13793 0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.84931 0.00000 0.00000 0.00000 0.00000 -2.84931 D6 -0.76889 -0.00000 0.00000 -0.00000 -0.00000 -0.76889 D7 1.31659 0.00000 0.00000 0.00000 0.00000 1.31659 D8 0.00314 0.00000 0.00000 0.00000 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0.10710 0.00000 0.00000 0.00000 0.00000 0.10710 D46 -3.02571 0.00000 0.00000 0.00000 0.00000 -3.02570 D47 -1.94156 0.00000 0.00000 0.00000 0.00000 -1.94156 D48 1.20882 0.00000 0.00000 0.00000 0.00000 1.20882 D49 2.24751 0.00000 0.00000 0.00000 0.00000 2.24751 D50 -0.88530 0.00000 0.00000 0.00000 0.00000 -0.88530 D51 -3.08673 0.00000 0.00000 0.00000 0.00000 -3.08673 D52 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D53 -0.02846 0.00000 0.00000 -0.00000 -0.00000 -0.02846 D54 3.05321 -0.00000 0.00000 -0.00000 -0.00000 3.05321 D55 0.03888 -0.00000 0.00000 -0.00000 -0.00000 0.03888 D56 3.13427 -0.00000 0.00000 -0.00000 -0.00000 3.13427 D57 -3.01772 -0.00000 0.00000 -0.00000 -0.00000 -3.01772 D58 0.07767 -0.00000 0.00000 -0.00000 -0.00000 0.07767 D59 3.13592 -0.00000 0.00000 -0.00000 -0.00000 3.13592 D60 -0.05089 0.00000 0.00000 0.00000 0.00000 -0.05089 D61 0.05206 0.00000 0.00000 0.00000 0.00000 0.05206 D62 -3.13475 0.00000 0.00000 0.00000 0.00000 -3.13475 D63 -3.10158 0.00000 0.00000 0.00000 0.00000 -3.10158 D64 0.08206 0.00000 0.00000 -0.00000 -0.00000 0.08206 D65 0.08592 -0.00000 0.00000 -0.00000 -0.00000 0.08592 D66 -3.01363 -0.00000 0.00000 -0.00000 -0.00000 -3.01363 D67 -0.03782 0.00000 0.00000 0.00000 0.00000 -0.03782 D68 3.05958 0.00000 0.00000 0.00000 0.00000 3.05958 D69 3.05048 -0.00000 0.00000 0.00000 0.00000 3.05048 D70 -0.04363 -0.00000 0.00000 0.00000 0.00000 -0.04363 D71 0.08518 0.00000 0.00000 -0.00000 -0.00000 0.08518 D72 -3.11610 -0.00000 0.00000 -0.00000 -0.00000 -3.11610 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01683 0.00000 0.00000 -0.00000 -0.00000 0.01683 D75 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00174 D76 3.13365 0.00000 0.00000 -0.00000 -0.00000 3.13365 D77 -3.13333 -0.00000 0.00000 0.00000 0.00000 -3.13333 D78 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D79 -3.08876 0.00000 0.00000 0.00004 0.00004 -3.08871 D80 0.05389 0.00000 0.00000 0.00004 0.00004 0.05393 D81 0.06307 0.00000 0.00000 0.00004 0.00004 0.06312 D82 -3.07747 0.00000 0.00000 0.00004 0.00004 -3.07742 D83 -3.13849 -0.00000 0.00000 -0.00000 -0.00000 -3.13849 D84 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D85 0.00205 -0.00000 0.00000 0.00000 0.00000 0.00205 D86 -3.13503 0.00000 0.00000 0.00000 0.00000 -3.13503 D87 3.13865 -0.00000 0.00000 0.00000 0.00000 3.13865 D88 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D89 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D90 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D91 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D94 -0.00379 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D97 3.13939 -0.00000 0.00000 -0.00000 -0.00000 3.13939 D98 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D106 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 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=-3.703577D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232981 5.345030 7.761930 2 9 0 -0.190504 7.364965 1.404114 3 9 0 2.984924 10.101590 4.850509 4 8 0 2.750448 5.900376 5.089307 5 1 0 1.807508 5.708606 5.015875 6 7 0 4.881589 6.221702 1.538582 7 7 0 4.823728 8.230823 2.567279 8 7 0 4.701906 7.230221 3.467405 9 7 0 1.897487 7.717778 8.766771 10 7 0 -0.126116 9.166918 15.928873 11 6 0 4.932430 7.573714 1.431013 12 6 0 4.726896 6.044475 2.835257 13 6 0 4.432865 7.515262 4.852070 14 6 0 2.936208 7.293471 5.171724 15 6 0 2.054724 8.057733 4.143422 16 6 0 1.276309 7.346437 3.231454 17 6 0 0.556283 8.057451 2.289043 18 6 0 0.540333 9.448894 2.264292 19 6 0 1.343767 10.158568 3.141663 20 6 0 2.091775 9.443502 4.033641 21 6 0 2.580964 7.822246 6.499323 22 6 0 2.227446 7.106036 7.620355 23 6 0 1.797223 5.503446 9.373218 24 6 0 1.660097 6.849270 9.749258 25 6 0 1.279788 7.324117 11.084756 26 6 0 1.086476 6.437882 12.147351 27 6 0 0.724807 6.907749 13.396096 28 6 0 0.552450 8.280025 13.595322 29 6 0 0.745400 9.175291 12.538748 30 6 0 1.106501 8.695443 11.294964 31 6 0 0.178049 8.769362 14.883570 32 1 0 5.059816 8.087027 0.492433 33 1 0 4.632981 5.108146 3.356889 34 1 0 1.257845 6.267792 3.199754 35 1 0 -0.142539 9.934033 1.572886 36 1 0 2.587619 8.896363 6.618275 37 1 0 1.651078 4.629206 9.985856 38 1 0 1.220104 5.374660 12.011972 39 1 0 0.576780 6.220014 14.215282 40 1 0 0.611309 10.235031 12.697886 41 1 0 1.257307 9.376956 10.471281 42 1 0 4.710497 8.546189 5.035054 43 1 0 5.017463 6.852203 5.486246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097553 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802506 4.447515 4.551040 0.965040 0.000000 6 N 6.820098 5.201082 5.442401 4.153633 4.669561 7 N 6.482606 5.219692 3.477658 4.011248 4.631931 8 N 5.300234 5.311403 3.620188 2.864829 3.618094 9 N 2.598499 7.661130 4.711920 4.189777 4.256066 10 N 9.320468 14.636250 11.544797 11.680800 11.610011 11 C 7.234264 5.127256 4.677166 4.576486 5.108326 12 C 5.566053 5.288921 4.853441 3.001309 3.659334 13 C 4.244607 5.769448 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407840 1.951935 15 C 4.525940 3.608988 2.354272 2.456200 2.518072 16 C 5.044410 2.343300 3.623751 2.777733 2.479682 17 C 6.334117 1.349196 4.078959 4.160386 3.810282 18 C 7.066172 2.369977 3.618088 5.045523 4.813179 19 C 6.731101 3.630053 2.369978 4.889199 4.850761 20 C 5.542343 4.055062 1.377704 3.755267 3.872343 21 C 2.802119 5.818187 2.842038 2.389656 2.695613 22 C 1.766696 6.674967 4.149599 2.851902 2.985377 23 C 1.676672 8.421576 6.558084 4.406595 4.362183 24 C 2.557422 8.563417 6.027479 4.878976 4.871115 25 C 3.983282 9.791745 7.034749 6.335241 6.302356 26 C 4.662694 10.858513 8.382766 7.271430 7.204838 27 C 6.038253 12.035551 9.398714 8.609341 8.534536 28 C 6.742910 12.248056 9.257796 9.101989 9.044019 29 C 6.300935 11.319597 8.061173 8.380897 8.351024 30 C 4.997655 10.063862 6.858333 7.001795 6.988531 31 C 8.164958 13.557430 10.503128 10.525013 10.459196 32 H 8.267717 5.377583 5.230341 5.589802 6.057716 33 H 5.022002 5.672087 5.466395 2.678214 3.331078 34 H 4.755611 2.554570 4.517278 2.435830 1.978159 35 H 8.062649 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103329 2.176102 3.367520 3.652130 37 H 2.407667 9.193590 7.622200 5.176937 5.088250 38 H 4.369170 10.884750 8.760423 7.109262 7.028651 39 H 6.719698 12.885095 10.419442 9.386715 9.295447 40 H 7.134815 11.680303 8.199584 9.014190 8.996261 41 H 4.954690 9.399883 5.924765 6.578885 6.597043 42 H 4.880714 6.212796 2.330436 3.293185 4.059507 43 H 3.899186 6.636991 3.885086 2.490561 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961773 6.874577 6.015459 0.000000 10 N 15.518759 14.279686 13.503657 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781472 14.308884 13 C 3.585227 2.425917 1.439071 4.668409 12.091643 14 C 4.258276 3.350298 2.454870 3.766078 11.340366 15 C 4.259972 3.190857 2.854705 4.638496 12.036744 16 C 4.138706 3.715838 3.435679 5.582427 12.903697 17 C 4.758302 4.280019 4.388511 6.623833 13.701881 18 C 5.457831 4.463516 4.867101 6.864463 13.683729 19 C 5.530367 4.019483 4.467484 6.156776 12.909557 20 C 4.938459 3.329321 3.468720 5.041666 12.103391 21 C 5.697680 4.545096 3.747187 2.370522 9.902163 22 C 6.694361 5.791321 4.835841 1.340661 8.877948 23 C 8.450487 7.932158 6.804231 2.298064 7.752217 24 C 8.842344 7.968568 6.989950 1.332645 6.837374 25 C 10.262442 9.269792 8.351271 2.430962 5.370098 26 C 11.269232 10.438366 9.436132 3.704618 4.818498 27 C 12.583725 11.653968 10.700477 4.843757 3.498982 28 C 12.974710 11.826410 10.995215 5.043823 2.586985 29 C 12.117565 10.814572 10.085954 4.204694 3.500366 30 C 10.749775 9.497691 8.737533 2.823694 4.818168 31 C 14.377154 13.174346 12.375906 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865740 16.320041 33 H 2.146638 3.226606 2.126069 6.599995 14.041987 34 H 3.986619 4.119349 3.586009 5.788202 13.128242 35 H 6.246955 5.343552 5.862461 7.799068 14.376477 36 H 6.182183 4.674794 4.144178 2.545855 9.701793 37 H 9.183065 8.835873 7.652649 3.329590 7.685616 38 H 11.127257 10.504570 9.411464 4.059603 5.615660 39 H 13.387685 12.560092 11.556558 5.802916 3.480617 40 H 12.604450 11.153050 10.533928 4.841950 3.481944 41 H 10.143183 8.746785 8.094937 2.463343 5.634117 42 H 4.202122 2.490420 2.046795 4.746051 11.935385 43 H 4.000006 3.233960 2.078026 4.609264 11.868562 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249276 3.197754 1.546399 0.000000 15 C 3.984046 3.592354 2.540080 1.555157 0.000000 16 C 4.081723 3.709263 3.552287 2.553961 1.394116 17 C 4.485630 4.663093 4.678778 3.815436 2.384124 18 C 4.847800 5.426175 5.058392 4.340417 2.785649 19 C 4.741971 5.335279 4.410792 3.855618 2.433616 20 C 4.282417 4.464681 3.141439 2.575060 1.390604 21 C 5.592756 4.603354 2.497442 1.472522 2.425417 22 C 6.770790 5.501938 3.562968 2.556026 3.608964 23 C 8.786020 7.184750 5.606674 4.706807 5.825929 24 C 8.968064 7.606337 5.666943 4.772798 5.748174 25 C 10.324671 9.031847 6.987475 6.140734 7.022879 26 C 11.442087 10.006124 8.098160 7.267250 8.223399 27 C 12.700819 11.326662 9.333764 8.525220 9.418233 28 C 12.948108 11.755963 9.596194 8.809801 9.573121 29 C 11.978231 10.945869 8.685511 7.912896 8.569991 30 C 10.639245 9.576092 7.346319 6.542738 7.242261 31 C 14.317995 13.163543 10.968465 10.203218 10.926074 32 H 1.077335 3.125969 4.441443 5.199539 4.728759 33 H 3.142880 1.075933 2.840743 3.308823 3.995761 34 H 4.282108 3.495289 3.790393 2.785244 2.174722 35 H 5.598798 6.358745 6.126812 5.422442 3.867315 36 H 5.844247 5.198172 2.903765 2.187073 2.666865 37 H 9.624070 7.911682 6.513326 5.650287 6.786145 38 H 11.426893 9.846742 8.134384 7.308614 8.355210 39 H 13.573567 12.114423 10.208663 9.407718 10.344268 40 H 12.357067 11.479123 9.141021 8.408391 8.944435 41 H 9.923943 9.025095 6.717560 5.936744 6.512912 42 H 3.739528 3.331358 1.083224 2.176254 2.843717 43 H 4.119797 2.786502 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550702 4.677725 4.974499 4.273515 2.991215 22 C 4.497211 5.667527 6.084632 5.491586 4.283302 23 C 6.433446 7.632065 8.226978 7.791537 6.642431 24 C 6.547995 7.637599 8.002289 7.396744 6.291635 25 C 7.853334 8.855834 9.102860 8.433915 7.407384 26 C 8.964080 10.004516 10.345981 9.747416 8.710722 27 C 10.189041 11.167669 11.419654 10.775172 9.795622 28 C 10.430978 11.308470 11.391165 10.650544 9.754432 29 C 9.500120 10.312214 10.280143 9.467316 8.615190 30 C 8.177337 9.045241 9.079717 8.286938 7.365947 31 C 11.789940 12.620300 12.642752 11.881127 11.038015 32 H 4.729232 4.848762 5.041815 5.011858 4.815542 33 H 4.036450 5.143750 6.065115 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948716 4.855136 4.842916 3.902199 2.688039 37 H 7.290113 8.496609 9.169825 8.804048 7.668150 38 H 8.999364 10.108084 10.586724 10.078861 8.998280 39 H 11.063573 12.066970 12.379546 11.778179 10.786654 40 H 9.919653 10.634326 10.463409 9.584557 8.825386 41 H 7.519206 8.317544 8.238562 7.371682 6.491840 42 H 4.060299 5.003692 5.087462 4.185638 2.943758 43 H 4.395974 5.619329 6.096596 5.470390 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792431 3.598290 2.551851 1.467538 0.000000 26 C 6.004180 4.716136 3.012332 2.499826 1.397100 27 C 7.200494 5.971301 4.393824 3.765317 2.413226 28 C 7.394433 6.315386 5.204326 4.250429 2.783114 29 C 6.455593 5.537948 4.960781 3.745437 2.413816 30 C 5.092611 4.157582 3.789333 2.470633 1.398124 31 C 8.773063 7.727935 6.606959 5.678413 4.211122 32 H 6.503656 7.732524 9.807535 9.938760 11.272442 33 H 4.631631 5.287277 6.662882 7.261676 8.710589 34 H 3.879965 4.602661 6.243942 6.587558 7.955473 35 H 6.012229 7.084227 9.178124 8.922910 9.965458 36 H 1.080704 2.083065 4.441432 3.854081 4.912416 37 H 4.818310 3.473108 1.077488 2.232654 2.933936 38 H 6.183196 4.826872 2.704195 2.736410 2.159553 39 H 8.131416 6.855859 5.044654 4.638417 3.393148 40 H 6.937093 6.179307 5.903194 4.610612 3.394477 41 H 4.466055 3.771742 4.062183 2.659465 2.142663 42 H 2.683857 3.863077 6.046910 5.865850 7.061312 43 H 2.811376 3.521795 5.224714 5.426342 6.748054 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423535 13.663364 13.857824 12.841814 11.519269 33 H 9.571735 10.922366 11.468960 10.768541 9.397755 34 H 8.950854 10.230301 10.611998 9.794536 8.452740 35 H 11.205037 12.235153 12.155563 11.027884 9.879929 36 H 6.234440 7.305034 7.293899 6.206736 4.909735 37 H 2.874395 4.204697 5.250115 5.291918 4.306345 38 H 1.080104 2.124025 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256104 9.406234 9.520419 8.510181 7.224787 43 H 7.745621 8.999761 9.366543 8.566506 7.241157 31 32 33 34 35 31 C 0.000000 32 H 15.211905 0.000000 33 H 12.888572 4.154640 0.000000 34 H 11.997306 5.009410 3.572255 0.000000 35 H 13.365386 5.625239 7.019789 4.248423 0.000000 36 H 8.610300 6.655278 5.400993 4.512645 5.829791 37 H 6.580145 10.663072 7.284527 6.992194 10.106251 38 H 4.566832 12.441869 9.307482 8.857442 11.472540 39 H 2.665477 14.556783 11.644471 11.036666 13.196269 40 H 2.667042 13.167240 11.389162 10.313656 11.154573 41 H 4.582822 10.756412 8.957259 7.908351 9.025039 42 H 10.843715 4.579111 3.826537 4.525508 6.120840 43 H 10.742678 5.144391 2.779159 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585169 2.201496 0.000000 39 H 8.301857 4.644656 2.446031 0.000000 40 H 6.531424 6.313596 4.946141 4.292323 0.000000 41 H 4.104432 4.788719 4.288762 4.944385 2.472119 42 H 2.671296 7.015215 8.421331 10.333213 8.852939 43 H 3.371086 6.043240 7.693384 9.814041 9.103047 41 42 43 41 H 0.000000 42 H 6.493633 0.000000 43 H 6.735260 1.779717 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): 0.3356621 0.0584122 0.0556087 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 2821.9891200686 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 = 2821.9539299461 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3019. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2894 1244. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3074 507. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.43D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001221 -0.000000265 -0.000000570 2 9 -0.000001743 0.000002887 0.000000626 3 9 0.000001045 -0.000000006 0.000000399 4 8 -0.000001630 0.000000079 -0.000000590 5 1 -0.000001761 0.000000694 -0.000000358 6 7 -0.000002467 -0.000000421 -0.000001129 7 7 -0.000000862 -0.000000648 -0.000000617 8 7 -0.000001228 -0.000000775 -0.000000811 9 7 0.000000610 -0.000000298 0.000000114 10 7 0.000003634 -0.000000761 0.000001052 11 6 -0.000001569 -0.000000433 -0.000000805 12 6 -0.000002166 -0.000000646 -0.000001139 13 6 -0.000000643 -0.000000957 -0.000000685 14 6 -0.000000696 -0.000000050 -0.000000321 15 6 -0.000000490 0.000000726 0.000000159 16 6 -0.000001205 0.000001493 0.000000213 17 6 -0.000001041 0.000002185 0.000000578 18 6 -0.000000152 0.000002195 0.000000925 19 6 0.000000562 0.000001525 0.000000859 20 6 0.000000351 0.000000718 0.000000488 21 6 0.000000031 -0.000000159 -0.000000044 22 6 -0.000000106 -0.000000222 -0.000000125 23 6 -0.000000608 -0.000000371 -0.000000426 24 6 0.000000353 -0.000000373 -0.000000052 25 6 0.000001031 -0.000000468 0.000000185 26 6 0.000000773 -0.000000603 0.000000019 27 6 0.000001430 -0.000000696 0.000000247 28 6 0.000002383 -0.000000617 0.000000646 29 6 0.000002670 -0.000000473 0.000000796 30 6 0.000001991 -0.000000407 0.000000578 31 6 0.000003074 -0.000000694 0.000000881 32 1 -0.000001540 -0.000000279 -0.000000714 33 1 -0.000002631 -0.000000713 -0.000001331 34 1 -0.000001928 0.000001507 -0.000000064 35 1 -0.000000027 0.000002814 0.000001254 36 1 0.000000756 -0.000000207 0.000000200 37 1 -0.000001019 -0.000000430 -0.000000599 38 1 0.000000035 -0.000000651 -0.000000270 39 1 0.000001228 -0.000000789 0.000000119 40 1 0.000003392 -0.000000431 0.000001109 41 1 0.000002195 -0.000000299 0.000000712 42 1 0.000000078 -0.000001186 -0.000000500 43 1 -0.000000890 -0.000001494 -0.000001007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003634 RMS 0.000001160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000045 RMS 0.000000011 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 DE= 2.86D-11 DEPred=-3.70D-12 R=-7.74D+00 Trust test=-7.74D+00 RLast= 8.76D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00089 0.00346 0.00512 0.00618 0.00961 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01973 0.02088 0.02119 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02326 0.02383 0.02478 0.02504 0.02517 Eigenvalues --- 0.02724 0.02939 0.03939 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07141 0.07338 Eigenvalues --- 0.07947 0.08365 0.09125 0.11870 0.12707 Eigenvalues --- 0.14211 0.15808 0.15870 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16099 Eigenvalues --- 0.16142 0.16756 0.20178 0.21427 0.22088 Eigenvalues --- 0.22718 0.23006 0.23188 0.23739 0.23818 Eigenvalues --- 0.24025 0.24399 0.24804 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33117 0.34248 0.34730 Eigenvalues --- 0.34949 0.35365 0.35519 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38014 0.40979 Eigenvalues --- 0.41089 0.41391 0.42084 0.42497 0.42970 Eigenvalues --- 0.44026 0.45216 0.45580 0.46210 0.46382 Eigenvalues --- 0.46631 0.47178 0.47474 0.47844 0.49753 Eigenvalues --- 0.50297 0.52079 0.52447 0.52611 0.53458 Eigenvalues --- 0.53977 0.54752 0.55082 0.57035 0.57640 Eigenvalues --- 0.60902 0.67164 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-2.54008170D-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= 8.93653451D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002576 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 3.33857 -0.00000 0.00000 -0.00000 -0.00000 3.33857 R2 3.16845 -0.00000 0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 0.00000 0.00000 -0.00000 -0.00000 2.54961 R4 2.60348 0.00000 0.00000 0.00000 0.00000 2.60348 R5 1.82366 -0.00000 0.00000 -0.00000 -0.00000 1.82366 R6 2.66043 0.00000 0.00000 -0.00000 -0.00000 2.66043 R7 2.56481 -0.00000 0.00000 0.00000 0.00000 2.56481 R8 2.49036 -0.00000 0.00000 -0.00000 -0.00000 2.49036 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48893 -0.00000 0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 0.00000 0.00000 0.00000 0.00000 2.53972 R12 2.71945 0.00000 0.00000 -0.00000 -0.00000 2.71945 R13 2.53348 -0.00000 0.00000 -0.00000 -0.00000 2.53348 R14 2.51833 -0.00000 0.00000 0.00000 0.00000 2.51833 R15 2.19015 -0.00000 0.00000 0.00000 0.00000 2.19015 R16 2.03587 -0.00000 0.00000 -0.00000 -0.00000 2.03587 R17 2.03322 -0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92227 0.00000 0.00000 -0.00000 -0.00000 2.92227 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05588 0.00000 0.00000 -0.00000 -0.00000 2.05588 R21 2.93882 -0.00000 0.00000 -0.00000 -0.00000 2.93882 R22 2.78266 0.00000 0.00000 0.00000 0.00000 2.78266 R23 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R24 2.62786 0.00000 0.00000 0.00000 0.00000 2.62786 R25 2.61310 0.00000 0.00000 -0.00000 -0.00000 2.61310 R26 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R27 2.63003 0.00000 0.00000 0.00000 0.00000 2.63003 R28 2.61775 0.00000 0.00000 0.00000 0.00000 2.61775 R29 2.05252 -0.00000 0.00000 -0.00000 -0.00000 2.05252 R30 2.58171 0.00000 0.00000 0.00000 0.00000 2.58171 R31 2.60113 -0.00000 0.00000 0.00000 0.00000 2.60113 R32 2.04223 -0.00000 0.00000 -0.00000 -0.00000 2.04223 R33 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R34 2.03616 -0.00000 0.00000 -0.00000 -0.00000 2.03616 R35 2.77325 0.00000 0.00000 0.00000 0.00000 2.77325 R36 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R37 2.64207 0.00000 0.00000 0.00000 0.00000 2.64207 R38 2.61230 0.00000 0.00000 -0.00000 -0.00000 2.61230 R39 2.04110 -0.00000 0.00000 -0.00000 -0.00000 2.04110 R40 2.64058 0.00000 0.00000 -0.00000 -0.00000 2.64058 R41 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R42 2.64229 0.00000 0.00000 0.00000 0.00000 2.64229 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61004 0.00000 0.00000 -0.00000 -0.00000 2.61004 R45 2.04086 0.00000 0.00000 -0.00000 -0.00000 2.04086 R46 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 A1 1.55281 -0.00000 0.00000 0.00000 0.00000 1.55281 A2 1.90712 0.00000 0.00000 0.00000 0.00000 1.90712 A3 1.78887 -0.00000 0.00000 -0.00000 -0.00000 1.78887 A4 1.78510 0.00000 0.00000 0.00000 0.00000 1.78510 A5 1.91589 -0.00000 0.00000 -0.00000 -0.00000 1.91589 A6 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A7 2.25339 0.00000 0.00000 0.00000 0.00000 2.25339 A8 1.95723 -0.00000 0.00000 0.00000 0.00000 1.95723 A9 2.01034 -0.00000 0.00000 -0.00000 -0.00000 2.01034 A10 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 -0.00000 0.00000 -0.00000 -0.00000 2.12192 A12 1.92446 0.00000 0.00000 0.00000 0.00000 1.92446 A13 2.21970 -0.00000 0.00000 -0.00000 -0.00000 2.21970 A14 2.13902 -0.00000 0.00000 -0.00000 -0.00000 2.13902 A15 1.92989 0.00000 0.00000 -0.00000 -0.00000 1.92989 A16 1.87877 -0.00000 0.00000 0.00000 0.00000 1.87877 A17 1.91740 0.00000 0.00000 0.00000 0.00000 1.91740 A18 1.92798 -0.00000 0.00000 0.00000 0.00000 1.92798 A19 1.88826 -0.00000 0.00000 -0.00000 -0.00000 1.88826 A20 1.92181 -0.00000 0.00000 -0.00000 -0.00000 1.92181 A21 1.83125 0.00000 0.00000 -0.00000 -0.00000 1.83125 A22 1.95281 -0.00000 0.00000 -0.00000 -0.00000 1.95281 A23 1.95658 -0.00000 0.00000 0.00000 0.00000 1.95658 A24 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A25 1.94803 0.00000 0.00000 0.00000 0.00000 1.94803 A26 1.85764 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2.04278 A45 2.01429 0.00000 0.00000 0.00000 0.00000 2.01429 A46 1.96825 0.00000 0.00000 -0.00000 -0.00000 1.96825 A47 2.19335 0.00000 0.00000 0.00000 0.00000 2.19335 A48 2.12024 -0.00000 0.00000 0.00000 0.00000 2.12024 A49 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A50 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10017 A51 2.22961 0.00000 0.00000 0.00000 0.00000 2.22961 A52 1.99306 -0.00000 0.00000 -0.00000 -0.00000 1.99306 A53 2.10157 -0.00000 0.00000 -0.00000 -0.00000 2.10157 A54 2.18851 0.00000 0.00000 0.00000 0.00000 2.18851 A55 2.12087 0.00000 0.00000 0.00000 0.00000 2.12087 A56 2.07865 -0.00000 0.00000 -0.00000 -0.00000 2.07865 A57 2.08366 -0.00000 0.00000 -0.00000 -0.00000 2.08366 A58 2.10324 0.00000 0.00000 0.00000 0.00000 2.10324 A59 2.10828 0.00000 0.00000 0.00000 0.00000 2.10828 A60 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07165 A61 2.08848 0.00000 0.00000 0.00000 0.00000 2.08848 A62 2.09983 0.00000 0.00000 -0.00000 -0.00000 2.09983 A63 2.09488 -0.00000 0.00000 0.00000 0.00000 2.09488 A64 2.09907 -0.00000 0.00000 -0.00000 -0.00000 2.09907 A65 2.09150 0.00000 0.00000 0.00000 0.00000 2.09150 A66 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A67 2.08761 -0.00000 0.00000 0.00000 0.00000 2.08761 A68 2.09416 0.00000 0.00000 -0.00000 -0.00000 2.09416 A69 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A70 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A71 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A73 3.14200 0.00000 0.00000 -0.00000 -0.00000 3.14200 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00594 0.00000 0.00000 0.00000 0.00000 -0.00594 D2 3.08046 0.00000 0.00000 0.00000 0.00000 3.08046 D3 0.00231 -0.00000 0.00000 0.00000 0.00000 0.00231 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13793 D5 -2.84931 -0.00000 0.00000 -0.00000 -0.00000 -2.84931 D6 -0.76889 0.00000 0.00000 -0.00000 -0.00000 -0.76889 D7 1.31659 -0.00000 0.00000 -0.00000 -0.00000 1.31659 D8 0.00314 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0.00000 -0.00000 -0.00000 0.00804 D27 -3.08098 -0.00000 0.00000 -0.00000 -0.00000 -3.08098 D28 -0.00635 0.00000 0.00000 0.00000 0.00000 -0.00634 D29 -3.13879 0.00000 0.00000 -0.00000 -0.00000 -3.13879 D30 1.21141 0.00000 0.00000 0.00000 0.00000 1.21141 D31 -0.89141 0.00000 0.00000 0.00000 0.00000 -0.89141 D32 -2.94889 0.00000 0.00000 0.00000 0.00000 -2.94889 D33 -2.99383 -0.00000 0.00000 0.00000 0.00000 -2.99383 D34 1.18653 0.00000 0.00000 0.00000 0.00000 1.18653 D35 -0.87095 -0.00000 0.00000 0.00000 0.00000 -0.87095 D36 -0.88908 -0.00000 0.00000 0.00000 0.00000 -0.88908 D37 -2.99190 0.00000 0.00000 0.00000 0.00000 -2.99190 D38 1.23380 -0.00000 0.00000 0.00000 0.00000 1.23380 D39 -0.06905 -0.00000 0.00000 0.00000 0.00000 -0.06905 D40 -3.12420 -0.00000 0.00000 0.00000 0.00000 -3.12420 D41 1.95869 -0.00000 0.00000 0.00000 0.00000 1.95869 D42 -1.09646 -0.00000 0.00000 0.00000 0.00000 -1.09646 D43 -2.21183 0.00000 0.00000 0.00000 0.00000 -2.21183 D44 1.01621 0.00000 0.00000 0.00000 0.00000 1.01622 D45 0.10710 -0.00000 0.00000 -0.00000 -0.00000 0.10710 D46 -3.02570 -0.00000 0.00000 -0.00000 -0.00000 -3.02571 D47 -1.94156 -0.00000 0.00000 -0.00000 -0.00000 -1.94156 D48 1.20882 -0.00000 0.00000 -0.00000 -0.00000 1.20882 D49 2.24751 -0.00000 0.00000 -0.00000 -0.00000 2.24751 D50 -0.88530 -0.00000 0.00000 -0.00000 -0.00000 -0.88530 D51 -3.08673 -0.00000 0.00000 -0.00000 -0.00000 -3.08673 D52 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D53 -0.02846 -0.00000 0.00000 0.00000 0.00000 -0.02846 D54 3.05321 0.00000 0.00000 0.00000 0.00000 3.05321 D55 0.03888 0.00000 0.00000 0.00000 0.00000 0.03888 D56 3.13427 0.00000 0.00000 0.00000 0.00000 3.13427 D57 -3.01772 0.00000 0.00000 0.00000 0.00000 -3.01772 D58 0.07767 -0.00000 0.00000 0.00000 0.00000 0.07767 D59 3.13592 0.00000 0.00000 0.00000 0.00000 3.13592 D60 -0.05089 0.00000 0.00000 -0.00000 -0.00000 -0.05089 D61 0.05206 -0.00000 0.00000 0.00000 0.00000 0.05206 D62 -3.13475 -0.00000 0.00000 -0.00000 -0.00000 -3.13475 D63 -3.10158 -0.00000 0.00000 -0.00000 -0.00000 -3.10158 D64 0.08206 -0.00000 0.00000 0.00000 0.00000 0.08206 D65 0.08592 -0.00000 0.00000 0.00000 0.00000 0.08592 D66 -3.01363 -0.00000 0.00000 0.00000 0.00000 -3.01363 D67 -0.03782 -0.00000 0.00000 -0.00000 -0.00000 -0.03782 D68 3.05958 -0.00000 0.00000 -0.00000 -0.00000 3.05958 D69 3.05048 -0.00000 0.00000 -0.00000 -0.00000 3.05048 D70 -0.04363 0.00000 0.00000 -0.00000 -0.00000 -0.04363 D71 0.08518 -0.00000 0.00000 0.00000 0.00000 0.08518 D72 -3.11610 0.00000 0.00000 0.00000 0.00000 -3.11610 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01683 -0.00000 0.00000 0.00000 0.00000 0.01683 D75 0.00174 -0.00000 0.00000 -0.00000 -0.00000 0.00174 D76 3.13365 -0.00000 0.00000 0.00000 0.00000 3.13365 D77 -3.13333 0.00000 0.00000 -0.00000 -0.00000 -3.13333 D78 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D79 -3.08871 -0.00000 0.00000 -0.00004 -0.00004 -3.08876 D80 0.05393 -0.00000 0.00000 -0.00004 -0.00004 0.05389 D81 0.06312 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0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D106 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 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=-3.459374D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232997 5.345030 7.761934 2 9 0 -0.190510 7.364946 1.404124 3 9 0 2.984915 10.101591 4.850506 4 8 0 2.750460 5.900376 5.089310 5 1 0 1.807522 5.708601 5.015880 6 7 0 4.881590 6.221712 1.538578 7 7 0 4.823720 8.230833 2.567274 8 7 0 4.701907 7.230231 3.467402 9 7 0 1.897491 7.717778 8.766771 10 7 0 -0.126128 9.166921 15.928868 11 6 0 4.932422 7.573724 1.431009 12 6 0 4.726903 6.044484 2.835254 13 6 0 4.432868 7.515270 4.852067 14 6 0 2.936214 7.293472 5.171724 15 6 0 2.054723 8.057729 4.143425 16 6 0 1.276309 7.346428 3.231460 17 6 0 0.556276 8.057437 2.289050 18 6 0 0.540319 9.448879 2.264298 19 6 0 1.343752 10.158558 3.141665 20 6 0 2.091766 9.443498 4.033641 21 6 0 2.580969 7.822247 6.499324 22 6 0 2.227455 7.106035 7.620356 23 6 0 1.797237 5.503446 9.373221 24 6 0 1.660103 6.849269 9.749259 25 6 0 1.279791 7.324116 11.084756 26 6 0 1.086432 6.437879 12.147340 27 6 0 0.724759 6.907747 13.396084 28 6 0 0.552446 8.280027 13.595319 29 6 0 0.745442 9.175295 12.538756 30 6 0 1.106545 8.695446 11.294973 31 6 0 0.178041 8.769364 14.883566 32 1 0 5.059803 8.087038 0.492428 33 1 0 4.632995 5.108155 3.356886 34 1 0 1.257850 6.267782 3.199761 35 1 0 -0.142558 9.934014 1.572894 36 1 0 2.587619 8.896364 6.618275 37 1 0 1.651099 4.629205 9.985859 38 1 0 1.220023 5.374654 12.011953 39 1 0 0.576696 6.220009 14.215261 40 1 0 0.611384 10.235038 12.697902 41 1 0 1.257387 9.376962 10.471299 42 1 0 4.710496 8.546199 5.035050 43 1 0 5.017471 6.852214 5.486242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097549 0.000000 3 F 5.627315 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802503 4.447515 4.551040 0.965040 0.000000 6 N 6.820100 5.201083 5.442399 4.153633 4.669562 7 N 6.482607 5.219692 3.477655 4.011247 4.631931 8 N 5.300236 5.311404 3.620186 2.864829 3.618095 9 N 2.598499 7.661124 4.711920 4.189777 4.256063 10 N 9.320469 14.636238 11.544795 11.680800 11.610008 11 C 7.234264 5.127255 4.677163 4.576486 5.108326 12 C 5.566055 5.288922 4.853440 3.001310 3.659335 13 C 4.244609 5.769449 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407840 1.951935 15 C 4.525939 3.608988 2.354272 2.456200 2.518072 16 C 5.044407 2.343300 3.623751 2.777732 2.479681 17 C 6.334114 1.349196 4.078959 4.160386 3.810282 18 C 7.066169 2.369977 3.618087 5.045522 4.813179 19 C 6.731099 3.630053 2.369978 4.889199 4.850761 20 C 5.542341 4.055062 1.377705 3.755267 3.872343 21 C 2.802119 5.818186 2.842039 2.389656 2.695612 22 C 1.766696 6.674963 4.149599 2.851902 2.985375 23 C 1.676672 8.421569 6.558084 4.406595 4.362180 24 C 2.557422 8.563409 6.027480 4.878976 4.871112 25 C 3.983282 9.791736 7.034749 6.335241 6.302353 26 C 4.662695 10.858487 8.382769 7.271430 7.204828 27 C 6.038254 12.035525 9.398715 8.609341 8.534527 28 C 6.742911 12.248045 9.257795 9.101989 9.044016 29 C 6.300935 11.319603 8.061169 8.380898 8.351027 30 C 4.997655 10.063871 6.858329 7.001795 6.988536 31 C 8.164959 13.557418 10.503127 10.525013 10.459193 32 H 8.267717 5.377582 5.230337 5.589801 6.057715 33 H 5.022005 5.672088 5.466395 2.678216 3.331080 34 H 4.755608 2.554570 4.517278 2.435830 1.978158 35 H 8.062646 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103328 2.176103 3.367521 3.652130 37 H 2.407666 9.193584 7.622200 5.176936 5.088247 38 H 4.369171 10.884710 8.760428 7.109262 7.028635 39 H 6.719699 12.885058 10.419445 9.386714 9.295434 40 H 7.134816 11.680321 8.199578 9.014190 8.996268 41 H 4.954691 9.399909 5.924758 6.578885 6.597054 42 H 4.880715 6.212797 2.330436 3.293185 4.059507 43 H 3.899189 6.636991 3.885086 2.490560 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961773 6.874577 6.015461 0.000000 10 N 15.518760 14.279686 13.503660 7.582260 0.000000 11 C 1.357237 1.317083 2.077985 7.940087 15.437458 12 C 1.317841 2.204837 1.343961 6.781473 14.308887 13 C 3.585227 2.425917 1.439071 4.668411 12.091646 14 C 4.258275 3.350297 2.454870 3.766078 11.340365 15 C 4.259972 3.190856 2.854705 4.638494 12.036739 16 C 4.138706 3.715837 3.435680 5.582423 12.903689 17 C 4.758302 4.280018 4.388512 6.623828 13.701870 18 C 5.457830 4.463514 4.867102 6.864459 13.683718 19 C 5.530366 4.019481 4.467484 6.156773 12.909548 20 C 4.938458 3.329319 3.468719 5.041664 12.103386 21 C 5.697680 4.545095 3.747187 2.370522 9.902163 22 C 6.694362 5.791321 4.835842 1.340661 8.877948 23 C 8.450489 7.932159 6.804233 2.298064 7.752219 24 C 8.842346 7.968570 6.989952 1.332645 6.837375 25 C 10.262444 9.269793 8.351274 2.430962 5.370098 26 C 11.269240 10.438375 9.436144 3.704619 4.818498 27 C 12.583732 11.653976 10.700487 4.843757 3.498982 28 C 12.974712 11.826411 10.995218 5.043822 2.586985 29 C 12.117561 10.814565 10.085948 4.204693 3.500366 30 C 10.749771 9.497684 8.737526 2.823692 4.818168 31 C 14.377156 13.174346 12.375908 6.440304 1.158976 32 H 2.146073 2.093179 3.116517 8.865739 16.320040 33 H 2.146638 3.226606 2.126069 6.599998 14.041992 34 H 3.986620 4.119349 3.586010 5.788198 13.128235 35 H 6.246954 5.343551 5.862461 7.799063 14.376463 36 H 6.182182 4.674793 4.144178 2.545855 9.701792 37 H 9.183066 8.835873 7.652650 3.329590 7.685620 38 H 11.127271 10.504587 9.411484 4.059605 5.615660 39 H 13.387696 12.560105 11.556574 5.802917 3.480617 40 H 12.604442 11.153037 10.533915 4.841948 3.481945 41 H 10.143173 8.746769 8.094922 2.463340 5.634117 42 H 4.202122 2.490420 2.046795 4.746054 11.935388 43 H 4.000006 3.233961 2.078026 4.609268 11.868568 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513405 0.000000 14 C 4.249276 3.197754 1.546399 0.000000 15 C 3.984045 3.592354 2.540081 1.555157 0.000000 16 C 4.081722 3.709263 3.552287 2.553961 1.394116 17 C 4.485629 4.663094 4.678778 3.815436 2.384124 18 C 4.847799 5.426175 5.058393 4.340417 2.785649 19 C 4.741969 5.335279 4.410792 3.855618 2.433616 20 C 4.282415 4.464680 3.141439 2.575060 1.390604 21 C 5.592755 4.603355 2.497443 1.472522 2.425417 22 C 6.770790 5.501939 3.562969 2.556026 3.608962 23 C 8.786021 7.184753 5.606677 4.706807 5.825927 24 C 8.968065 7.606340 5.666946 4.772798 5.748172 25 C 10.324672 9.031850 6.987478 6.140734 7.022876 26 C 11.442095 10.006135 8.098174 7.267252 8.223391 27 C 12.700826 11.326672 9.333776 8.525222 9.418225 28 C 12.948108 11.755967 9.596197 8.809801 9.573117 29 C 11.978225 10.945865 8.685504 7.912894 8.569992 30 C 10.639238 9.576087 7.346311 6.542736 7.242263 31 C 14.317995 13.163546 10.968468 10.203217 10.926070 32 H 1.077335 3.125969 4.441443 5.199538 4.728757 33 H 3.142880 1.075933 2.840743 3.308824 3.995762 34 H 4.282108 3.495290 3.790393 2.785244 2.174722 35 H 5.598797 6.358746 6.126812 5.422442 3.867315 36 H 5.844245 5.198172 2.903765 2.187073 2.666865 37 H 9.624071 7.911684 6.513328 5.650286 6.786142 38 H 11.426907 9.846760 8.134407 7.308618 8.355199 39 H 13.573577 12.114437 10.208681 9.407720 10.344257 40 H 12.357056 11.479114 9.141007 8.408388 8.944439 41 H 9.923931 9.025084 6.717541 5.936740 6.512919 42 H 3.739528 3.331358 1.083224 2.176254 2.843718 43 H 4.119797 2.786502 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550701 4.677724 4.974498 4.273515 2.991214 22 C 4.497208 5.667524 6.084629 5.491584 4.283301 23 C 6.433442 7.632059 8.226973 7.791534 6.642429 24 C 6.547990 7.637593 8.002283 7.396740 6.291633 25 C 7.853329 8.855827 9.102852 8.433910 7.407381 26 C 8.964063 10.004494 10.345960 9.747402 8.710714 27 C 10.189025 11.167648 11.419634 10.775158 9.795615 28 C 10.430972 11.308461 11.391155 10.650536 9.754427 29 C 9.500123 10.312219 10.280147 9.467317 8.615189 30 C 8.177342 9.045248 9.079724 8.286941 7.365948 31 C 11.789933 12.620290 12.642742 11.881118 11.038010 32 H 4.729231 4.848761 5.041812 5.011855 4.815540 33 H 4.036451 5.143751 6.065116 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948715 4.855135 4.842915 3.902199 2.688039 37 H 7.290108 8.496604 9.169820 8.804045 7.668148 38 H 8.999340 10.108052 10.586694 10.078842 8.998271 39 H 11.063551 12.066941 12.379517 11.778160 10.786644 40 H 9.919663 10.634339 10.463422 9.584564 8.825388 41 H 7.519223 8.317566 8.238582 7.371695 6.491845 42 H 4.060300 5.003693 5.087463 4.185639 2.943758 43 H 4.395974 5.619329 6.096597 5.470390 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515219 2.218117 1.404084 0.000000 25 C 4.792430 3.598290 2.551851 1.467539 0.000000 26 C 6.004182 4.716137 3.012333 2.499826 1.397100 27 C 7.200495 5.971301 4.393825 3.765318 2.413226 28 C 7.394432 6.315386 5.204328 4.250430 2.783114 29 C 6.455590 5.537947 4.960783 3.745437 2.413816 30 C 5.092609 4.157581 3.789335 2.470634 1.398124 31 C 8.773062 7.727935 6.606960 5.678414 4.211122 32 H 6.503655 7.732524 9.807536 9.938760 11.272442 33 H 4.631632 5.287279 6.662886 7.261680 8.710593 34 H 3.879964 4.602658 6.243937 6.587553 7.955468 35 H 6.012227 7.084224 9.178118 8.922903 9.965449 36 H 1.080704 2.083065 4.441432 3.854082 4.912416 37 H 4.818310 3.473108 1.077488 2.232655 2.933938 38 H 6.183200 4.826875 2.704195 2.736411 2.159554 39 H 8.131418 6.855860 5.044655 4.638417 3.393148 40 H 6.937089 6.179305 5.903196 4.610612 3.394477 41 H 4.466050 3.771739 4.062185 2.659465 2.142663 42 H 2.683857 3.863078 6.046912 5.865854 7.061315 43 H 2.811377 3.521798 5.224719 5.426347 6.748060 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785012 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423541 13.663369 13.857824 12.841808 11.519262 33 H 9.571747 10.922377 11.468965 10.768539 9.397751 34 H 8.950837 10.230285 10.611991 9.794540 8.452746 35 H 11.205012 12.235128 12.155551 11.027889 9.879937 36 H 6.234443 7.305035 7.293898 6.206732 4.909731 37 H 2.874396 4.204699 5.250119 5.291922 4.306349 38 H 1.080104 2.124024 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139423 1.079656 42 H 8.256121 9.406248 9.520422 8.510171 7.224775 43 H 7.745642 8.999781 9.366549 8.566498 7.241147 31 32 33 34 35 31 C 0.000000 32 H 15.211904 0.000000 33 H 12.888577 4.154640 0.000000 34 H 11.997300 5.009410 3.572257 0.000000 35 H 13.365373 5.625237 7.019790 4.248423 0.000000 36 H 8.610298 6.655276 5.400994 4.512644 5.829790 37 H 6.580149 10.663072 7.284530 6.992189 10.106245 38 H 4.566831 12.441881 9.307501 8.857417 11.472504 39 H 2.665477 14.556792 11.644487 11.036643 13.196235 40 H 2.667042 13.167229 11.389155 10.313666 11.154589 41 H 4.582822 10.756400 8.957249 7.908367 9.025064 42 H 10.843718 4.579111 3.826537 4.525509 6.120841 43 H 10.742684 5.144391 2.779158 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585175 2.201494 0.000000 39 H 8.301860 4.644657 2.446030 0.000000 40 H 6.531418 6.313601 4.946141 4.292323 0.000000 41 H 4.104424 4.788723 4.288762 4.944385 2.472119 42 H 2.671296 7.015217 8.421358 10.333235 8.852920 43 H 3.371087 6.043243 7.693419 9.814069 9.103029 41 42 43 41 H 0.000000 42 H 6.493608 0.000000 43 H 6.735235 1.779717 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): 0.3356619 0.0584122 0.0556087 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 2821.9892603899 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 = 2821.9540702656 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= 0.000039 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2847. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3046 2918. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1115. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3293 237. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.43D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001188 -0.000000250 -0.000000583 2 9 -0.000001738 0.000002894 0.000000628 3 9 0.000001005 -0.000000039 0.000000368 4 8 -0.000001609 0.000000066 -0.000000588 5 1 -0.000001769 0.000000708 -0.000000370 6 7 -0.000002415 -0.000000428 -0.000001125 7 7 -0.000000826 -0.000000634 -0.000000608 8 7 -0.000001230 -0.000000799 -0.000000837 9 7 0.000000634 -0.000000281 0.000000106 10 7 0.000003635 -0.000000759 0.000001058 11 6 -0.000001625 -0.000000426 -0.000000806 12 6 -0.000002195 -0.000000646 -0.000001116 13 6 -0.000000645 -0.000000957 -0.000000665 14 6 -0.000000692 -0.000000089 -0.000000277 15 6 -0.000000509 0.000000795 0.000000135 16 6 -0.000001240 0.000001482 0.000000181 17 6 -0.000001031 0.000002188 0.000000585 18 6 -0.000000135 0.000002212 0.000000941 19 6 0.000000581 0.000001405 0.000000895 20 6 0.000000387 0.000000809 0.000000480 21 6 0.000000033 -0.000000175 -0.000000079 22 6 -0.000000106 -0.000000213 -0.000000154 23 6 -0.000000665 -0.000000376 -0.000000397 24 6 0.000000334 -0.000000389 -0.000000022 25 6 0.000001048 -0.000000465 0.000000195 26 6 0.000000777 -0.000000602 0.000000030 27 6 0.000001450 -0.000000667 0.000000249 28 6 0.000002386 -0.000000620 0.000000629 29 6 0.000002643 -0.000000489 0.000000812 30 6 0.000001980 -0.000000406 0.000000586 31 6 0.000003073 -0.000000699 0.000000860 32 1 -0.000001535 -0.000000279 -0.000000717 33 1 -0.000002637 -0.000000715 -0.000001332 34 1 -0.000001931 0.000001508 -0.000000067 35 1 -0.000000033 0.000002820 0.000001247 36 1 0.000000767 -0.000000196 0.000000204 37 1 -0.000001025 -0.000000436 -0.000000575 38 1 0.000000059 -0.000000664 -0.000000284 39 1 0.000001237 -0.000000788 0.000000122 40 1 0.000003384 -0.000000438 0.000001105 41 1 0.000002181 -0.000000298 0.000000701 42 1 0.000000074 -0.000001177 -0.000000500 43 1 -0.000000888 -0.000001491 -0.000001013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003635 RMS 0.000001160 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 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= -1.09D-11 DEPred=-3.46D-12 R= 3.15D+00 Trust test= 3.15D+00 RLast= 8.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00089 0.00346 0.00512 0.00618 0.00961 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01973 0.02088 0.02119 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02326 0.02383 0.02478 0.02504 0.02517 Eigenvalues --- 0.02724 0.02939 0.03939 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07141 0.07338 Eigenvalues --- 0.07947 0.08365 0.09125 0.11870 0.12707 Eigenvalues --- 0.14211 0.15808 0.15870 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16099 Eigenvalues --- 0.16142 0.16756 0.20178 0.21427 0.22088 Eigenvalues --- 0.22718 0.23006 0.23188 0.23739 0.23818 Eigenvalues --- 0.24025 0.24399 0.24804 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33117 0.34248 0.34730 Eigenvalues --- 0.34949 0.35365 0.35519 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38014 0.40979 Eigenvalues --- 0.41089 0.41391 0.42084 0.42497 0.42970 Eigenvalues --- 0.44026 0.45216 0.45580 0.46210 0.46382 Eigenvalues --- 0.46631 0.47178 0.47474 0.47844 0.49753 Eigenvalues --- 0.50297 0.52079 0.52447 0.52611 0.53458 Eigenvalues --- 0.53977 0.54752 0.55082 0.57035 0.57640 Eigenvalues --- 0.60902 0.67164 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-3.65597318D-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= 8.93653451D-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 3.33857 0.00000 0.00000 0.00000 0.00000 3.33857 R2 3.16845 0.00000 0.00000 0.00000 0.00000 3.16845 R3 2.54961 -0.00000 0.00000 0.00000 0.00000 2.54961 R4 2.60348 -0.00000 0.00000 -0.00000 -0.00000 2.60348 R5 1.82366 0.00000 0.00000 0.00000 0.00000 1.82366 R6 2.66043 -0.00000 0.00000 0.00000 0.00000 2.66043 R7 2.56481 0.00000 0.00000 -0.00000 -0.00000 2.56481 R8 2.49036 0.00000 0.00000 0.00000 0.00000 2.49036 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48893 0.00000 0.00000 0.00000 0.00000 2.48893 R11 2.53972 -0.00000 0.00000 -0.00000 -0.00000 2.53972 R12 2.71945 -0.00000 0.00000 0.00000 0.00000 2.71945 R13 2.53348 0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.51833 0.00000 0.00000 -0.00000 -0.00000 2.51833 R15 2.19015 0.00000 0.00000 -0.00000 -0.00000 2.19015 R16 2.03587 0.00000 0.00000 0.00000 0.00000 2.03587 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92227 -0.00000 0.00000 0.00000 0.00000 2.92227 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05588 -0.00000 0.00000 0.00000 0.00000 2.05588 R21 2.93882 0.00000 0.00000 0.00000 0.00000 2.93882 R22 2.78266 -0.00000 0.00000 -0.00000 -0.00000 2.78266 R23 2.63450 0.00000 0.00000 -0.00000 -0.00000 2.63450 R24 2.62786 -0.00000 0.00000 -0.00000 -0.00000 2.62786 R25 2.61310 -0.00000 0.00000 0.00000 0.00000 2.61310 R26 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R27 2.63003 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R28 2.61775 -0.00000 0.00000 -0.00000 -0.00000 2.61775 R29 2.05252 0.00000 0.00000 0.00000 0.00000 2.05252 R30 2.58171 -0.00000 0.00000 -0.00000 -0.00000 2.58171 R31 2.60113 0.00000 0.00000 -0.00000 -0.00000 2.60113 R32 2.04223 0.00000 0.00000 -0.00000 -0.00000 2.04223 R33 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R34 2.03616 0.00000 0.00000 0.00000 0.00000 2.03616 R35 2.77325 -0.00000 0.00000 -0.00000 -0.00000 2.77325 R36 2.64014 -0.00000 0.00000 -0.00000 -0.00000 2.64014 R37 2.64207 -0.00000 0.00000 -0.00000 -0.00000 2.64207 R38 2.61230 -0.00000 0.00000 0.00000 0.00000 2.61230 R39 2.04110 0.00000 0.00000 0.00000 0.00000 2.04110 R40 2.64058 -0.00000 0.00000 0.00000 0.00000 2.64058 R41 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R42 2.64229 -0.00000 0.00000 -0.00000 -0.00000 2.64229 R43 2.69855 -0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61004 -0.00000 0.00000 0.00000 0.00000 2.61004 R45 2.04086 -0.00000 0.00000 0.00000 0.00000 2.04086 R46 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 A1 1.55281 0.00000 0.00000 -0.00000 -0.00000 1.55281 A2 1.90712 -0.00000 0.00000 -0.00000 -0.00000 1.90712 A3 1.78887 0.00000 0.00000 0.00000 0.00000 1.78887 A4 1.78510 -0.00000 0.00000 -0.00000 -0.00000 1.78510 A5 1.91589 0.00000 0.00000 0.00000 0.00000 1.91589 A6 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A7 2.25339 -0.00000 0.00000 -0.00000 -0.00000 2.25339 A8 1.95723 0.00000 0.00000 -0.00000 -0.00000 1.95723 A9 2.01034 0.00000 0.00000 0.00000 0.00000 2.01034 A10 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A11 2.12192 0.00000 0.00000 0.00000 0.00000 2.12192 A12 1.92446 -0.00000 0.00000 -0.00000 -0.00000 1.92446 A13 2.21970 0.00000 0.00000 0.00000 0.00000 2.21970 A14 2.13902 0.00000 0.00000 -0.00000 -0.00000 2.13902 A15 1.92989 -0.00000 0.00000 0.00000 0.00000 1.92989 A16 1.87877 0.00000 0.00000 -0.00000 -0.00000 1.87877 A17 1.91740 -0.00000 0.00000 -0.00000 -0.00000 1.91740 A18 1.92798 0.00000 0.00000 -0.00000 -0.00000 1.92798 A19 1.88826 0.00000 0.00000 0.00000 0.00000 1.88826 A20 1.92181 0.00000 0.00000 0.00000 0.00000 1.92181 A21 1.83125 -0.00000 0.00000 0.00000 0.00000 1.83125 A22 1.95281 0.00000 0.00000 0.00000 0.00000 1.95281 A23 1.95658 0.00000 0.00000 -0.00000 -0.00000 1.95658 A24 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A25 1.94803 -0.00000 0.00000 -0.00000 -0.00000 1.94803 A26 1.85764 0.00000 0.00000 0.00000 0.00000 1.85764 A27 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A28 2.12566 -0.00000 0.00000 -0.00000 -0.00000 2.12566 A29 2.06198 0.00000 0.00000 -0.00000 -0.00000 2.06198 A30 2.06487 -0.00000 0.00000 0.00000 0.00000 2.06487 A31 2.13967 0.00000 0.00000 -0.00000 -0.00000 2.13967 A32 2.07712 0.00000 0.00000 -0.00000 -0.00000 2.07712 A33 2.06157 0.00000 0.00000 -0.00000 -0.00000 2.06157 A34 2.08879 -0.00000 0.00000 -0.00000 -0.00000 2.08879 A35 2.13195 -0.00000 0.00000 0.00000 0.00000 2.13195 A36 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A37 2.05453 0.00000 0.00000 0.00000 0.00000 2.05453 A38 2.14004 0.00000 0.00000 0.00000 0.00000 2.14004 A39 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 A40 2.03362 -0.00000 0.00000 0.00000 0.00000 2.03362 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.16342 -0.00000 0.00000 -0.00000 -0.00000 2.16342 A43 2.22609 0.00000 0.00000 0.00000 0.00000 2.22609 A44 2.04278 -0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01429 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2.09488 A64 2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A65 2.09150 -0.00000 0.00000 -0.00000 -0.00000 2.09150 A66 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A67 2.08761 0.00000 0.00000 -0.00000 -0.00000 2.08761 A68 2.09416 -0.00000 0.00000 0.00000 0.00000 2.09416 A69 2.10141 0.00000 0.00000 -0.00000 -0.00000 2.10141 A70 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A71 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A72 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A73 3.14200 -0.00000 0.00000 0.00000 0.00000 3.14200 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00594 -0.00000 0.00000 -0.00000 -0.00000 -0.00594 D2 3.08046 -0.00000 0.00000 -0.00000 -0.00000 3.08046 D3 0.00231 0.00000 0.00000 -0.00000 -0.00000 0.00231 D4 3.13793 0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.84931 0.00000 0.00000 0.00000 0.00000 -2.84931 D6 -0.76889 -0.00000 0.00000 0.00000 0.00000 -0.76889 D7 1.31659 0.00000 0.00000 0.00000 0.00000 1.31659 D8 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D9 3.13666 -0.00000 0.00000 -0.00000 -0.00000 3.13666 D10 -0.01124 -0.00000 0.00000 -0.00000 -0.00000 -0.01124 D11 3.13337 -0.00000 0.00000 -0.00000 -0.00000 3.13337 D12 -0.01275 0.00000 0.00000 0.00000 0.00000 -0.01275 D13 -3.04142 0.00000 0.00000 -0.00000 -0.00000 -3.04142 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00595 D15 -3.12773 0.00000 0.00000 0.00000 0.00000 -3.12773 D16 0.01589 0.00000 0.00000 0.00000 0.00000 0.01589 D17 -3.12856 -0.00000 0.00000 0.00000 0.00000 -3.12856 D18 3.03232 0.00000 0.00000 0.00000 0.00000 3.03233 D19 -0.11212 0.00000 0.00000 0.00000 0.00000 -0.11212 D20 1.76021 0.00000 0.00000 0.00000 0.00000 1.76021 D21 -0.34729 0.00000 0.00000 0.00000 0.00000 -0.34728 D22 -2.43999 0.00000 0.00000 0.00000 0.00000 -2.43999 D23 -1.24429 0.00000 0.00000 0.00000 0.00000 -1.24429 D24 2.93140 0.00000 0.00000 0.00000 0.00000 2.93140 D25 0.83869 0.00000 0.00000 0.00000 0.00000 0.83870 D26 0.00804 0.00000 0.00000 0.00000 0.00000 0.00804 D27 -3.08098 0.00000 0.00000 0.00000 0.00000 -3.08098 D28 -0.00634 -0.00000 0.00000 -0.00000 -0.00000 -0.00635 D29 -3.13879 -0.00000 0.00000 0.00000 0.00000 -3.13879 D30 1.21141 -0.00000 0.00000 -0.00000 -0.00000 1.21141 D31 -0.89141 -0.00000 0.00000 -0.00000 -0.00000 -0.89141 D32 -2.94889 -0.00000 0.00000 -0.00000 -0.00000 -2.94889 D33 -2.99383 0.00000 0.00000 -0.00000 -0.00000 -2.99383 D34 1.18653 -0.00000 0.00000 -0.00000 -0.00000 1.18653 D35 -0.87095 0.00000 0.00000 -0.00000 -0.00000 -0.87095 D36 -0.88908 0.00000 0.00000 -0.00000 -0.00000 -0.88908 D37 -2.99190 -0.00000 0.00000 -0.00000 -0.00000 -2.99190 D38 1.23380 0.00000 0.00000 -0.00000 -0.00000 1.23380 D39 -0.06905 0.00000 0.00000 -0.00000 -0.00000 -0.06905 D40 -3.12420 0.00000 0.00000 -0.00000 -0.00000 -3.12420 D41 1.95869 0.00000 0.00000 -0.00000 -0.00000 1.95869 D42 -1.09646 0.00000 0.00000 -0.00000 -0.00000 -1.09646 D43 -2.21183 -0.00000 0.00000 -0.00000 -0.00000 -2.21183 D44 1.01622 -0.00000 0.00000 -0.00000 -0.00000 1.01621 D45 0.10710 0.00000 0.00000 0.00000 0.00000 0.10710 D46 -3.02571 0.00000 0.00000 0.00000 0.00000 -3.02570 D47 -1.94156 0.00000 0.00000 0.00000 0.00000 -1.94156 D48 1.20882 0.00000 0.00000 0.00000 0.00000 1.20882 D49 2.24751 0.00000 0.00000 0.00000 0.00000 2.24751 D50 -0.88530 0.00000 0.00000 0.00000 0.00000 -0.88530 D51 -3.08673 0.00000 0.00000 0.00000 0.00000 -3.08673 D52 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D53 -0.02846 0.00000 0.00000 -0.00000 -0.00000 -0.02846 D54 3.05321 -0.00000 0.00000 -0.00000 -0.00000 3.05321 D55 0.03888 -0.00000 0.00000 -0.00000 -0.00000 0.03888 D56 3.13427 -0.00000 0.00000 -0.00000 -0.00000 3.13427 D57 -3.01772 -0.00000 0.00000 -0.00000 -0.00000 -3.01772 D58 0.07767 0.00000 0.00000 -0.00000 -0.00000 0.07767 D59 3.13592 -0.00000 0.00000 -0.00000 -0.00000 3.13592 D60 -0.05089 -0.00000 0.00000 0.00000 0.00000 -0.05089 D61 0.05206 0.00000 0.00000 -0.00000 -0.00000 0.05206 D62 -3.13475 0.00000 0.00000 0.00000 0.00000 -3.13475 D63 -3.10158 0.00000 0.00000 0.00000 0.00000 -3.10158 D64 0.08206 0.00000 0.00000 -0.00000 -0.00000 0.08206 D65 0.08592 0.00000 0.00000 -0.00000 -0.00000 0.08592 D66 -3.01363 -0.00000 0.00000 -0.00000 -0.00000 -3.01363 D67 -0.03782 0.00000 0.00000 0.00000 0.00000 -0.03782 D68 3.05958 0.00000 0.00000 0.00000 0.00000 3.05958 D69 3.05048 -0.00000 0.00000 0.00000 0.00000 3.05048 D70 -0.04363 -0.00000 0.00000 0.00000 0.00000 -0.04363 D71 0.08518 0.00000 0.00000 -0.00000 -0.00000 0.08517 D72 -3.11610 -0.00000 0.00000 -0.00000 -0.00000 -3.11610 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01683 0.00000 0.00000 -0.00000 -0.00000 0.01683 D75 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00174 D76 3.13365 0.00000 0.00000 -0.00000 -0.00000 3.13365 D77 -3.13333 -0.00000 0.00000 0.00001 0.00001 -3.13332 D78 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D79 -3.08876 0.00000 0.00000 0.00005 0.00005 -3.08870 D80 0.05389 0.00000 0.00000 0.00005 0.00005 0.05394 D81 0.06307 0.00000 0.00000 0.00005 0.00005 0.06313 D82 -3.07746 0.00000 0.00000 0.00005 0.00005 -3.07741 D83 -3.13849 -0.00000 0.00000 -0.00000 -0.00000 -3.13849 D84 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D85 0.00205 -0.00000 0.00000 0.00000 0.00000 0.00205 D86 -3.13503 0.00000 0.00000 0.00000 0.00000 -3.13503 D87 3.13865 -0.00000 0.00000 0.00000 0.00000 3.13865 D88 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D89 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D90 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D91 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D94 -0.00379 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D97 3.13939 -0.00000 0.00000 -0.00000 -0.00000 3.13939 D98 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D106 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 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 0.000031 0.000004 NO Predicted change in Energy=-5.107476D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232977 5.345030 7.761930 2 9 0 -0.190503 7.364969 1.404111 3 9 0 2.984926 10.101590 4.850509 4 8 0 2.750445 5.900376 5.089307 5 1 0 1.807505 5.708607 5.015874 6 7 0 4.881589 6.221700 1.538583 7 7 0 4.823730 8.230821 2.567280 8 7 0 4.701905 7.230219 3.467406 9 7 0 1.897486 7.717779 8.766771 10 7 0 -0.126114 9.166917 15.928874 11 6 0 4.932431 7.573712 1.431014 12 6 0 4.726895 6.044473 2.835258 13 6 0 4.432864 7.515260 4.852071 14 6 0 2.936207 7.293471 5.171723 15 6 0 2.054725 8.057734 4.143422 16 6 0 1.276309 7.346439 3.231453 17 6 0 0.556285 8.057455 2.289042 18 6 0 0.540336 9.448897 2.264291 19 6 0 1.343770 10.158570 3.141663 20 6 0 2.091777 9.443503 4.033641 21 6 0 2.580963 7.822246 6.499323 22 6 0 2.227445 7.106036 7.620354 23 6 0 1.797221 5.503446 9.373218 24 6 0 1.660096 6.849270 9.749258 25 6 0 1.279788 7.324117 11.084756 26 6 0 1.086485 6.437883 12.147353 27 6 0 0.724817 6.907750 13.396099 28 6 0 0.552451 8.280025 13.595322 29 6 0 0.745391 9.175290 12.538746 30 6 0 1.106491 8.695442 11.294962 31 6 0 0.178051 8.769361 14.883571 32 1 0 5.059819 8.087025 0.492434 33 1 0 4.632977 5.108144 3.356890 34 1 0 1.257844 6.267794 3.199753 35 1 0 -0.142535 9.934037 1.572885 36 1 0 2.587619 8.896363 6.618275 37 1 0 1.651074 4.629206 9.985855 38 1 0 1.220121 5.374662 12.011976 39 1 0 0.576798 6.220015 14.215287 40 1 0 0.611292 10.235029 12.697882 41 1 0 1.257289 9.376955 10.471277 42 1 0 4.710498 8.546187 5.035055 43 1 0 5.017461 6.852200 5.486247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097553 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802506 4.447516 4.551040 0.965040 0.000000 6 N 6.820098 5.201082 5.442401 4.153633 4.669561 7 N 6.482606 5.219692 3.477659 4.011248 4.631931 8 N 5.300234 5.311403 3.620188 2.864829 3.618094 9 N 2.598499 7.661131 4.711920 4.189777 4.256066 10 N 9.320467 14.636253 11.544797 11.680800 11.610012 11 C 7.234263 5.127255 4.677167 4.576486 5.108326 12 C 5.566053 5.288921 4.853441 3.001309 3.659334 13 C 4.244606 5.769448 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407840 1.951935 15 C 4.525941 3.608988 2.354272 2.456200 2.518072 16 C 5.044410 2.343300 3.623751 2.777733 2.479682 17 C 6.334118 1.349196 4.078959 4.160386 3.810282 18 C 7.066173 2.369977 3.618088 5.045523 4.813179 19 C 6.731101 3.630053 2.369978 4.889199 4.850761 20 C 5.542343 4.055062 1.377704 3.755267 3.872343 21 C 2.802119 5.818187 2.842038 2.389656 2.695613 22 C 1.766696 6.674968 4.149598 2.851902 2.985377 23 C 1.676672 8.421577 6.558084 4.406595 4.362184 24 C 2.557422 8.563418 6.027479 4.878976 4.871116 25 C 3.983281 9.791747 7.034749 6.335241 6.302356 26 C 4.662694 10.858519 8.382766 7.271430 7.204840 27 C 6.038253 12.035557 9.398713 8.609342 8.534538 28 C 6.742910 12.248058 9.257796 9.101989 9.044020 29 C 6.300935 11.319595 8.061174 8.380897 8.351023 30 C 4.997654 10.063860 6.858334 7.001795 6.988530 31 C 8.164958 13.557432 10.503129 10.525013 10.459196 32 H 8.267717 5.377583 5.230341 5.589802 6.057716 33 H 5.022001 5.672086 5.466395 2.678214 3.331077 34 H 4.755611 2.554570 4.517278 2.435830 1.978159 35 H 8.062650 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103329 2.176102 3.367520 3.652130 37 H 2.407667 9.193592 7.622200 5.176937 5.088251 38 H 4.369170 10.884758 8.760422 7.109262 7.028655 39 H 6.719698 12.885103 10.419441 9.386715 9.295449 40 H 7.134815 11.680299 8.199586 9.014190 8.996259 41 H 4.954690 9.399877 5.924767 6.578885 6.597041 42 H 4.880713 6.212796 2.330436 3.293185 4.059507 43 H 3.899185 6.636991 3.885086 2.490561 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961772 6.874577 6.015459 0.000000 10 N 15.518758 14.279686 13.503657 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781471 14.308883 13 C 3.585227 2.425917 1.439071 4.668408 12.091643 14 C 4.258276 3.350298 2.454870 3.766078 11.340366 15 C 4.259973 3.190858 2.854705 4.638496 12.036745 16 C 4.138706 3.715838 3.435679 5.582428 12.903698 17 C 4.758302 4.280019 4.388511 6.623834 13.701883 18 C 5.457832 4.463516 4.867101 6.864464 13.683731 19 C 5.530367 4.019483 4.467484 6.156777 12.909559 20 C 4.938459 3.329321 3.468720 5.041666 12.103393 21 C 5.697681 4.545096 3.747187 2.370522 9.902164 22 C 6.694361 5.791321 4.835841 1.340661 8.877948 23 C 8.450486 7.932158 6.804230 2.298064 7.752217 24 C 8.842344 7.968568 6.989949 1.332645 6.837374 25 C 10.262442 9.269792 8.351271 2.430962 5.370098 26 C 11.269230 10.438364 9.436130 3.704618 4.818498 27 C 12.583723 11.653966 10.700474 4.843756 3.498982 28 C 12.974710 11.826410 10.995215 5.043823 2.586985 29 C 12.117566 10.814574 10.085956 4.204694 3.500366 30 C 10.749776 9.497693 8.737535 2.823694 4.818168 31 C 14.377154 13.174346 12.375905 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865740 16.320041 33 H 2.146638 3.226606 2.126069 6.599994 14.041986 34 H 3.986619 4.119349 3.586008 5.788202 13.128244 35 H 6.246955 5.343552 5.862461 7.799069 14.376480 36 H 6.182183 4.674794 4.144178 2.545855 9.701794 37 H 9.183065 8.835873 7.652648 3.329589 7.685616 38 H 11.127254 10.504567 9.411460 4.059603 5.615661 39 H 13.387682 12.560089 11.556555 5.802916 3.480617 40 H 12.604452 11.153053 10.533930 4.841950 3.481944 41 H 10.143185 8.746788 8.094941 2.463343 5.634118 42 H 4.202122 2.490420 2.046795 4.746051 11.935385 43 H 4.000006 3.233960 2.078026 4.609263 11.868561 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249276 3.197754 1.546399 0.000000 15 C 3.984046 3.592354 2.540080 1.555157 0.000000 16 C 4.081723 3.709263 3.552287 2.553961 1.394116 17 C 4.485630 4.663093 4.678778 3.815436 2.384124 18 C 4.847800 5.426175 5.058392 4.340417 2.785649 19 C 4.741971 5.335279 4.410791 3.855618 2.433616 20 C 4.282418 4.464681 3.141439 2.575060 1.390604 21 C 5.592756 4.603354 2.497442 1.472522 2.425417 22 C 6.770790 5.501937 3.562967 2.556026 3.608964 23 C 8.786020 7.184749 5.606673 4.706807 5.825930 24 C 8.968064 7.606336 5.666942 4.772798 5.748175 25 C 10.324671 9.031847 6.987474 6.140734 7.022880 26 C 11.442086 10.006122 8.098157 7.267249 8.223401 27 C 12.700818 11.326660 9.333761 8.525220 9.418235 28 C 12.948108 11.755963 9.596193 8.809801 9.573122 29 C 11.978232 10.945870 8.685513 7.912897 8.569991 30 C 10.639246 9.576093 7.346321 6.542739 7.242261 31 C 14.317995 13.163542 10.968464 10.203218 10.926075 32 H 1.077335 3.125969 4.441443 5.199539 4.728759 33 H 3.142880 1.075933 2.840743 3.308823 3.995761 34 H 4.282108 3.495288 3.790393 2.785244 2.174722 35 H 5.598798 6.358745 6.126812 5.422442 3.867315 36 H 5.844247 5.198172 2.903765 2.187073 2.666865 37 H 9.624070 7.911681 6.513326 5.650287 6.786145 38 H 11.426890 9.846738 8.134379 7.308613 8.355213 39 H 13.573564 12.114420 10.208659 9.407718 10.344271 40 H 12.357069 11.479125 9.141024 8.408392 8.944434 41 H 9.923946 9.025098 6.717564 5.936745 6.512910 42 H 3.739528 3.331359 1.083224 2.176254 2.843717 43 H 4.119796 2.786503 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550702 4.677725 4.974500 4.273516 2.991215 22 C 4.497211 5.667527 6.084632 5.491587 4.283302 23 C 6.433447 7.632066 8.226979 7.791538 6.642431 24 C 6.547996 7.637600 8.002290 7.396745 6.291635 25 C 7.853336 8.855836 9.102861 8.433917 7.407385 26 C 8.964083 10.004520 10.345985 9.747419 8.710723 27 C 10.189044 11.167674 11.419659 10.775175 9.795624 28 C 10.430980 11.308472 11.391167 10.650545 9.754433 29 C 9.500119 10.312213 10.280142 9.467316 8.615190 30 C 8.177336 9.045239 9.079716 8.286937 7.365947 31 C 11.789942 12.620302 12.642755 11.881128 11.038016 32 H 4.729233 4.848762 5.041815 5.011859 4.815543 33 H 4.036449 5.143749 6.065115 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948716 4.855136 4.842916 3.902199 2.688040 37 H 7.290114 8.496610 9.169826 8.804048 7.668151 38 H 8.999369 10.108091 10.586730 10.078865 8.998282 39 H 11.063578 12.066976 12.379552 11.778183 10.786656 40 H 9.919651 10.634323 10.463406 9.584556 8.825386 41 H 7.519203 8.317540 8.238557 7.371679 6.491838 42 H 4.060299 5.003692 5.087462 4.185638 2.943757 43 H 4.395974 5.619329 6.096596 5.470389 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792431 3.598290 2.551851 1.467538 0.000000 26 C 6.004180 4.716136 3.012332 2.499826 1.397100 27 C 7.200493 5.971301 4.393824 3.765317 2.413226 28 C 7.394433 6.315386 5.204326 4.250429 2.783114 29 C 6.455593 5.537948 4.960781 3.745437 2.413816 30 C 5.092612 4.157582 3.789333 2.470633 1.398124 31 C 8.773063 7.727935 6.606959 5.678413 4.211122 32 H 6.503656 7.732524 9.807535 9.938760 11.272442 33 H 4.631630 5.287276 6.662881 7.261675 8.710588 34 H 3.879965 4.602661 6.243943 6.587559 7.955475 35 H 6.012229 7.084228 9.178125 8.922911 9.965459 36 H 1.080704 2.083065 4.441432 3.854081 4.912416 37 H 4.818310 3.473108 1.077488 2.232654 2.933936 38 H 6.183195 4.826872 2.704195 2.736410 2.159553 39 H 8.131416 6.855859 5.044654 4.638416 3.393148 40 H 6.937093 6.179307 5.903194 4.610612 3.394477 41 H 4.466056 3.771742 4.062183 2.659465 2.142663 42 H 2.683857 3.863077 6.046909 5.865850 7.061311 43 H 2.811376 3.521795 5.224713 5.426341 6.748052 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423534 13.663363 13.857824 12.841816 11.519270 33 H 9.571733 10.922363 11.468960 10.768541 9.397755 34 H 8.950857 10.230305 10.611999 9.794536 8.452739 35 H 11.205042 12.235159 12.155565 11.027883 9.879927 36 H 6.234439 7.305033 7.293900 6.206736 4.909736 37 H 2.874395 4.204696 5.250114 5.291917 4.306344 38 H 1.080104 2.124025 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256101 9.406231 9.520419 8.510183 7.224789 43 H 7.745616 8.999757 9.366541 8.566508 7.241160 31 32 33 34 35 31 C 0.000000 32 H 15.211905 0.000000 33 H 12.888571 4.154640 0.000000 34 H 11.997308 5.009410 3.572255 0.000000 35 H 13.365388 5.625239 7.019789 4.248423 0.000000 36 H 8.610300 6.655278 5.400993 4.512645 5.829792 37 H 6.580144 10.663072 7.284526 6.992195 10.106252 38 H 4.566832 12.441866 9.307477 8.857448 11.472548 39 H 2.665477 14.556781 11.644468 11.036670 13.196277 40 H 2.667042 13.167243 11.389164 10.313653 11.154570 41 H 4.582822 10.756415 8.957261 7.908347 9.025034 42 H 10.843715 4.579111 3.826537 4.525508 6.120840 43 H 10.742676 5.144391 2.779159 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585168 2.201497 0.000000 39 H 8.301857 4.644656 2.446031 0.000000 40 H 6.531426 6.313595 4.946141 4.292323 0.000000 41 H 4.104433 4.788718 4.288762 4.944385 2.472119 42 H 2.671296 7.015215 8.421325 10.333209 8.852943 43 H 3.371086 6.043239 7.693376 9.814035 9.103051 41 42 43 41 H 0.000000 42 H 6.493638 0.000000 43 H 6.735266 1.779717 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): 0.3356622 0.0584122 0.0556087 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 2821.9890912068 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 = 2821.9539010846 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 2120 1824. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2959 850. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.48D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001224 -0.000000266 -0.000000571 2 9 -0.000001743 0.000002886 0.000000625 3 9 0.000001050 -0.000000001 0.000000403 4 8 -0.000001632 0.000000079 -0.000000591 5 1 -0.000001761 0.000000693 -0.000000357 6 7 -0.000002473 -0.000000420 -0.000001129 7 7 -0.000000864 -0.000000649 -0.000000616 8 7 -0.000001229 -0.000000772 -0.000000810 9 7 0.000000606 -0.000000299 0.000000117 10 7 0.000003633 -0.000000761 0.000001052 11 6 -0.000001564 -0.000000433 -0.000000805 12 6 -0.000002161 -0.000000647 -0.000001140 13 6 -0.000000642 -0.000000957 -0.000000688 14 6 -0.000000696 -0.000000045 -0.000000326 15 6 -0.000000486 0.000000717 0.000000163 16 6 -0.000001204 0.000001493 0.000000214 17 6 -0.000001042 0.000002185 0.000000578 18 6 -0.000000152 0.000002194 0.000000923 19 6 0.000000559 0.000001534 0.000000856 20 6 0.000000346 0.000000711 0.000000487 21 6 0.000000031 -0.000000156 -0.000000042 22 6 -0.000000106 -0.000000226 -0.000000121 23 6 -0.000000600 -0.000000370 -0.000000428 24 6 0.000000358 -0.000000372 -0.000000055 25 6 0.000001027 -0.000000468 0.000000183 26 6 0.000000771 -0.000000605 0.000000019 27 6 0.000001427 -0.000000701 0.000000246 28 6 0.000002383 -0.000000618 0.000000647 29 6 0.000002674 -0.000000470 0.000000793 30 6 0.000001993 -0.000000408 0.000000576 31 6 0.000003074 -0.000000693 0.000000884 32 1 -0.000001540 -0.000000279 -0.000000714 33 1 -0.000002630 -0.000000713 -0.000001332 34 1 -0.000001928 0.000001507 -0.000000063 35 1 -0.000000027 0.000002814 0.000001255 36 1 0.000000754 -0.000000207 0.000000200 37 1 -0.000001020 -0.000000429 -0.000000602 38 1 0.000000032 -0.000000649 -0.000000268 39 1 0.000001227 -0.000000789 0.000000118 40 1 0.000003394 -0.000000430 0.000001110 41 1 0.000002197 -0.000000299 0.000000713 42 1 0.000000079 -0.000001186 -0.000000500 43 1 -0.000000890 -0.000001494 -0.000001006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003633 RMS 0.000001160 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 0.000000014 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= 1.82D-12 DEPred=-5.11D-12 R=-3.56D-01 Trust test=-3.56D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00089 0.00346 0.00512 0.00618 0.00961 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01973 0.02088 0.02119 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02326 0.02383 0.02478 0.02504 0.02517 Eigenvalues --- 0.02724 0.02939 0.03939 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07141 0.07338 Eigenvalues --- 0.07947 0.08365 0.09125 0.11870 0.12707 Eigenvalues --- 0.14211 0.15808 0.15870 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16099 Eigenvalues --- 0.16142 0.16756 0.20178 0.21427 0.22088 Eigenvalues --- 0.22718 0.23006 0.23188 0.23739 0.23818 Eigenvalues --- 0.24025 0.24399 0.24804 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33117 0.34248 0.34730 Eigenvalues --- 0.34949 0.35365 0.35519 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38014 0.40979 Eigenvalues --- 0.41089 0.41391 0.42084 0.42497 0.42970 Eigenvalues --- 0.44026 0.45216 0.45580 0.46210 0.46382 Eigenvalues --- 0.46631 0.47178 0.47474 0.47844 0.49753 Eigenvalues --- 0.50297 0.52079 0.52447 0.52611 0.53458 Eigenvalues --- 0.53977 0.54752 0.55082 0.57035 0.57640 Eigenvalues --- 0.60902 0.67164 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-4.33821976D-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= 8.93653451D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003401 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 3.33857 -0.00000 0.00000 -0.00000 -0.00000 3.33857 R2 3.16845 -0.00000 0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 0.00000 0.00000 -0.00000 -0.00000 2.54961 R4 2.60348 0.00000 0.00000 0.00000 0.00000 2.60348 R5 1.82366 -0.00000 0.00000 -0.00000 -0.00000 1.82366 R6 2.66043 0.00000 0.00000 -0.00000 -0.00000 2.66043 R7 2.56481 -0.00000 0.00000 0.00000 0.00000 2.56481 R8 2.49036 -0.00000 0.00000 -0.00000 -0.00000 2.49036 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48893 -0.00000 0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 0.00000 0.00000 0.00000 0.00000 2.53972 R12 2.71945 0.00000 0.00000 -0.00000 -0.00000 2.71945 R13 2.53348 -0.00000 0.00000 -0.00000 -0.00000 2.53348 R14 2.51833 -0.00000 0.00000 0.00000 0.00000 2.51833 R15 2.19015 -0.00000 0.00000 0.00000 0.00000 2.19015 R16 2.03587 -0.00000 0.00000 -0.00000 -0.00000 2.03587 R17 2.03322 -0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92227 0.00000 0.00000 -0.00000 -0.00000 2.92227 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05588 0.00000 0.00000 -0.00000 -0.00000 2.05588 R21 2.93882 -0.00000 0.00000 -0.00000 -0.00000 2.93882 R22 2.78266 0.00000 0.00000 0.00000 0.00000 2.78266 R23 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R24 2.62786 0.00000 0.00000 0.00000 0.00000 2.62786 R25 2.61310 0.00000 0.00000 -0.00000 -0.00000 2.61310 R26 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R27 2.63003 0.00000 0.00000 0.00000 0.00000 2.63003 R28 2.61775 0.00000 0.00000 0.00000 0.00000 2.61775 R29 2.05252 -0.00000 0.00000 -0.00000 -0.00000 2.05252 R30 2.58171 0.00000 0.00000 0.00000 0.00000 2.58171 R31 2.60113 -0.00000 0.00000 0.00000 0.00000 2.60113 R32 2.04223 -0.00000 0.00000 0.00000 0.00000 2.04223 R33 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R34 2.03616 -0.00000 0.00000 -0.00000 -0.00000 2.03616 R35 2.77325 0.00000 0.00000 0.00000 0.00000 2.77325 R36 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R37 2.64207 0.00000 0.00000 0.00000 0.00000 2.64207 R38 2.61230 0.00000 0.00000 -0.00000 -0.00000 2.61230 R39 2.04110 -0.00000 0.00000 -0.00000 -0.00000 2.04110 R40 2.64058 0.00000 0.00000 -0.00000 -0.00000 2.64058 R41 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R42 2.64229 0.00000 0.00000 0.00000 0.00000 2.64229 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61004 0.00000 0.00000 -0.00000 -0.00000 2.61004 R45 2.04086 0.00000 0.00000 -0.00000 -0.00000 2.04086 R46 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 A1 1.55281 -0.00000 0.00000 0.00000 0.00000 1.55281 A2 1.90712 0.00000 0.00000 0.00000 0.00000 1.90712 A3 1.78887 -0.00000 0.00000 -0.00000 -0.00000 1.78887 A4 1.78510 0.00000 0.00000 0.00000 0.00000 1.78510 A5 1.91589 -0.00000 0.00000 -0.00000 -0.00000 1.91589 A6 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A7 2.25339 0.00000 0.00000 0.00000 0.00000 2.25339 A8 1.95723 -0.00000 0.00000 0.00000 0.00000 1.95723 A9 2.01034 -0.00000 0.00000 -0.00000 -0.00000 2.01034 A10 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 -0.00000 0.00000 -0.00000 -0.00000 2.12192 A12 1.92446 0.00000 0.00000 0.00000 0.00000 1.92446 A13 2.21970 -0.00000 0.00000 -0.00000 -0.00000 2.21970 A14 2.13902 -0.00000 0.00000 0.00000 0.00000 2.13902 A15 1.92989 0.00000 0.00000 -0.00000 -0.00000 1.92989 A16 1.87877 -0.00000 0.00000 0.00000 0.00000 1.87877 A17 1.91740 0.00000 0.00000 0.00000 0.00000 1.91740 A18 1.92798 -0.00000 0.00000 0.00000 0.00000 1.92798 A19 1.88826 -0.00000 0.00000 -0.00000 -0.00000 1.88826 A20 1.92181 -0.00000 0.00000 -0.00000 -0.00000 1.92181 A21 1.83125 0.00000 0.00000 -0.00000 -0.00000 1.83125 A22 1.95281 -0.00000 0.00000 -0.00000 -0.00000 1.95281 A23 1.95658 -0.00000 0.00000 0.00000 0.00000 1.95658 A24 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A25 1.94803 0.00000 0.00000 0.00000 0.00000 1.94803 A26 1.85764 -0.00000 0.00000 -0.00000 -0.00000 1.85764 A27 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A28 2.12566 0.00000 0.00000 0.00000 0.00000 2.12566 A29 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 A30 2.06487 0.00000 0.00000 -0.00000 -0.00000 2.06487 A31 2.13967 -0.00000 0.00000 0.00000 0.00000 2.13967 A32 2.07712 -0.00000 0.00000 0.00000 0.00000 2.07712 A33 2.06157 -0.00000 0.00000 0.00000 0.00000 2.06157 A34 2.08879 0.00000 0.00000 0.00000 0.00000 2.08879 A35 2.13195 0.00000 0.00000 -0.00000 -0.00000 2.13195 A36 2.08780 0.00000 0.00000 0.00000 0.00000 2.08780 A37 2.05453 -0.00000 0.00000 -0.00000 -0.00000 2.05453 A38 2.14004 -0.00000 0.00000 -0.00000 -0.00000 2.14004 A39 2.05210 -0.00000 0.00000 -0.00000 -0.00000 2.05210 A40 2.03362 0.00000 0.00000 -0.00000 -0.00000 2.03362 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.16342 0.00000 0.00000 0.00000 0.00000 2.16342 A43 2.22609 -0.00000 0.00000 -0.00000 -0.00000 2.22609 A44 2.04278 0.00000 0.00000 -0.00000 -0.00000 2.04278 A45 2.01429 0.00000 0.00000 0.00000 0.00000 2.01429 A46 1.96825 0.00000 0.00000 -0.00000 -0.00000 1.96825 A47 2.19335 0.00000 0.00000 0.00000 0.00000 2.19335 A48 2.12024 -0.00000 0.00000 0.00000 0.00000 2.12024 A49 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A50 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10017 A51 2.22961 0.00000 0.00000 0.00000 0.00000 2.22961 A52 1.99306 -0.00000 0.00000 -0.00000 -0.00000 1.99306 A53 2.10157 -0.00000 0.00000 -0.00000 -0.00000 2.10157 A54 2.18851 0.00000 0.00000 0.00000 0.00000 2.18851 A55 2.12087 0.00000 0.00000 0.00000 0.00000 2.12087 A56 2.07865 -0.00000 0.00000 -0.00000 -0.00000 2.07865 A57 2.08366 -0.00000 0.00000 -0.00000 -0.00000 2.08366 A58 2.10324 0.00000 0.00000 0.00000 0.00000 2.10324 A59 2.10828 0.00000 0.00000 0.00000 0.00000 2.10828 A60 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07165 A61 2.08848 0.00000 0.00000 0.00000 0.00000 2.08848 A62 2.09983 0.00000 0.00000 -0.00000 -0.00000 2.09983 A63 2.09488 -0.00000 0.00000 0.00000 0.00000 2.09488 A64 2.09907 -0.00000 0.00000 -0.00000 -0.00000 2.09907 A65 2.09150 0.00000 0.00000 0.00000 0.00000 2.09150 A66 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A67 2.08761 -0.00000 0.00000 0.00000 0.00000 2.08761 A68 2.09416 0.00000 0.00000 -0.00000 -0.00000 2.09416 A69 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A70 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A71 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A73 3.14200 0.00000 0.00000 -0.00000 -0.00000 3.14200 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00594 0.00000 0.00000 0.00000 0.00000 -0.00594 D2 3.08046 0.00000 0.00000 0.00000 0.00000 3.08046 D3 0.00231 -0.00000 0.00000 0.00000 0.00000 0.00231 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13793 D5 -2.84931 -0.00000 0.00000 -0.00000 -0.00000 -2.84932 D6 -0.76889 0.00000 0.00000 -0.00000 -0.00000 -0.76889 D7 1.31659 -0.00000 0.00000 -0.00000 -0.00000 1.31659 D8 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00314 D9 3.13666 0.00000 0.00000 0.00000 0.00000 3.13666 D10 -0.01124 0.00000 0.00000 0.00000 0.00000 -0.01124 D11 3.13337 0.00000 0.00000 0.00000 0.00000 3.13337 D12 -0.01275 -0.00000 0.00000 -0.00000 -0.00000 -0.01275 D13 -3.04142 -0.00000 0.00000 0.00000 0.00000 -3.04142 D14 0.00595 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12773 -0.00000 0.00000 -0.00000 -0.00000 -3.12773 D16 0.01589 -0.00000 0.00000 -0.00000 -0.00000 0.01588 D17 -3.12856 0.00000 0.00000 -0.00000 -0.00000 -3.12856 D18 3.03233 -0.00000 0.00000 -0.00000 -0.00000 3.03232 D19 -0.11212 -0.00000 0.00000 -0.00000 -0.00000 -0.11212 D20 1.76021 -0.00000 0.00000 -0.00000 -0.00000 1.76021 D21 -0.34728 -0.00000 0.00000 -0.00000 -0.00000 -0.34729 D22 -2.43999 -0.00000 0.00000 -0.00000 -0.00000 -2.43999 D23 -1.24429 -0.00000 0.00000 -0.00000 -0.00000 -1.24429 D24 2.93140 -0.00000 0.00000 -0.00000 -0.00000 2.93140 D25 0.83870 -0.00000 0.00000 -0.00000 -0.00000 0.83869 D26 0.00804 -0.00000 0.00000 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D45 0.10710 -0.00000 0.00000 -0.00000 -0.00000 0.10710 D46 -3.02570 -0.00000 0.00000 -0.00000 -0.00000 -3.02571 D47 -1.94156 -0.00000 0.00000 -0.00000 -0.00000 -1.94156 D48 1.20882 -0.00000 0.00000 -0.00000 -0.00000 1.20882 D49 2.24751 -0.00000 0.00000 -0.00000 -0.00000 2.24751 D50 -0.88530 -0.00000 0.00000 -0.00000 -0.00000 -0.88530 D51 -3.08673 -0.00000 0.00000 -0.00000 -0.00000 -3.08673 D52 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D53 -0.02846 -0.00000 0.00000 0.00000 0.00000 -0.02846 D54 3.05321 0.00000 0.00000 0.00000 0.00000 3.05321 D55 0.03888 0.00000 0.00000 0.00000 0.00000 0.03888 D56 3.13427 0.00000 0.00000 0.00000 0.00000 3.13427 D57 -3.01772 0.00000 0.00000 0.00000 0.00000 -3.01772 D58 0.07767 -0.00000 0.00000 0.00000 0.00000 0.07767 D59 3.13592 0.00000 0.00000 0.00000 0.00000 3.13592 D60 -0.05089 0.00000 0.00000 -0.00000 -0.00000 -0.05089 D61 0.05206 -0.00000 0.00000 0.00000 0.00000 0.05206 D62 -3.13475 -0.00000 0.00000 -0.00000 -0.00000 -3.13475 D63 -3.10158 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0.00000 -0.00006 -0.00006 0.06307 D82 -3.07741 -0.00000 0.00000 -0.00006 -0.00006 -3.07747 D83 -3.13849 0.00000 0.00000 0.00000 0.00000 -3.13849 D84 0.00762 -0.00000 0.00000 -0.00000 -0.00000 0.00762 D85 0.00205 0.00000 0.00000 -0.00000 -0.00000 0.00205 D86 -3.13503 -0.00000 0.00000 -0.00001 -0.00001 -3.13503 D87 3.13865 0.00000 0.00000 -0.00000 -0.00000 3.13865 D88 -0.00152 -0.00000 0.00000 -0.00000 -0.00000 -0.00152 D89 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D90 3.14110 -0.00000 0.00000 0.00000 0.00000 3.14110 D91 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13655 0.00000 0.00000 0.00000 0.00000 3.13655 D94 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00379 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14090 0.00000 0.00000 -0.00000 -0.00000 3.14090 D97 3.13939 0.00000 0.00000 0.00000 0.00000 3.13939 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00193 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D106 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 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=-6.020953D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232999 5.345030 7.761934 2 9 0 -0.190511 7.364944 1.404125 3 9 0 2.984914 10.101591 4.850506 4 8 0 2.750461 5.900376 5.089310 5 1 0 1.807523 5.708600 5.015880 6 7 0 4.881590 6.221713 1.538578 7 7 0 4.823720 8.230834 2.567274 8 7 0 4.701907 7.230232 3.467401 9 7 0 1.897491 7.717778 8.766771 10 7 0 -0.126129 9.166922 15.928867 11 6 0 4.932421 7.573725 1.431008 12 6 0 4.726903 6.044485 2.835253 13 6 0 4.432869 7.515271 4.852066 14 6 0 2.936214 7.293472 5.171724 15 6 0 2.054723 8.057728 4.143425 16 6 0 1.276309 7.346427 3.231460 17 6 0 0.556276 8.057436 2.289051 18 6 0 0.540317 9.448878 2.264298 19 6 0 1.343750 10.158557 3.141666 20 6 0 2.091765 9.443497 4.033642 21 6 0 2.580970 7.822247 6.499324 22 6 0 2.227456 7.106035 7.620356 23 6 0 1.797239 5.503446 9.373221 24 6 0 1.660104 6.849269 9.749259 25 6 0 1.279791 7.324116 11.084756 26 6 0 1.086427 6.437878 12.147339 27 6 0 0.724755 6.907747 13.396082 28 6 0 0.552445 8.280027 13.595319 29 6 0 0.745446 9.175296 12.538757 30 6 0 1.106550 8.695447 11.294974 31 6 0 0.178040 8.769365 14.883566 32 1 0 5.059801 8.087039 0.492427 33 1 0 4.632996 5.108156 3.356886 34 1 0 1.257851 6.267781 3.199762 35 1 0 -0.142560 9.934012 1.572894 36 1 0 2.587619 8.896364 6.618275 37 1 0 1.651101 4.629204 9.985859 38 1 0 1.220014 5.374653 12.011951 39 1 0 0.576687 6.220009 14.215259 40 1 0 0.611392 10.235039 12.697903 41 1 0 1.257395 9.376963 10.471301 42 1 0 4.710496 8.546200 5.035050 43 1 0 5.017472 6.852215 5.486241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097548 0.000000 3 F 5.627315 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802503 4.447515 4.551040 0.965040 0.000000 6 N 6.820100 5.201082 5.442398 4.153633 4.669562 7 N 6.482607 5.219692 3.477655 4.011247 4.631931 8 N 5.300236 5.311404 3.620186 2.864829 3.618095 9 N 2.598499 7.661124 4.711921 4.189777 4.256063 10 N 9.320469 14.636236 11.544795 11.680800 11.610007 11 C 7.234265 5.127255 4.677163 4.576486 5.108326 12 C 5.566056 5.288922 4.853440 3.001310 3.659335 13 C 4.244609 5.769449 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407840 1.951935 15 C 4.525939 3.608988 2.354272 2.456200 2.518072 16 C 5.044407 2.343300 3.623751 2.777732 2.479681 17 C 6.334114 1.349196 4.078959 4.160386 3.810282 18 C 7.066169 2.369977 3.618087 5.045522 4.813179 19 C 6.731099 3.630053 2.369978 4.889199 4.850761 20 C 5.542341 4.055062 1.377705 3.755267 3.872343 21 C 2.802119 5.818186 2.842039 2.389656 2.695612 22 C 1.766696 6.674963 4.149599 2.851902 2.985375 23 C 1.676672 8.421569 6.558084 4.406595 4.362180 24 C 2.557422 8.563409 6.027480 4.878976 4.871112 25 C 3.983282 9.791735 7.034749 6.335241 6.302352 26 C 4.662695 10.858484 8.382769 7.271430 7.204826 27 C 6.038254 12.035522 9.398715 8.609341 8.534526 28 C 6.742911 12.248044 9.257795 9.101989 9.044016 29 C 6.300936 11.319603 8.061169 8.380898 8.351027 30 C 4.997655 10.063872 6.858329 7.001795 6.988536 31 C 8.164960 13.557417 10.503126 10.525013 10.459192 32 H 8.267717 5.377582 5.230337 5.589801 6.057715 33 H 5.022006 5.672088 5.466395 2.678216 3.331080 34 H 4.755607 2.554570 4.517278 2.435830 1.978158 35 H 8.062646 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103328 2.176103 3.367521 3.652130 37 H 2.407666 9.193583 7.622200 5.176936 5.088247 38 H 4.369172 10.884706 8.760429 7.109262 7.028634 39 H 6.719699 12.885054 10.419445 9.386714 9.295432 40 H 7.134816 11.680322 8.199577 9.014190 8.996269 41 H 4.954691 9.399912 5.924758 6.578886 6.597055 42 H 4.880715 6.212798 2.330436 3.293185 4.059507 43 H 3.899189 6.636991 3.885086 2.490560 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961774 6.874577 6.015461 0.000000 10 N 15.518760 14.279686 13.503660 7.582260 0.000000 11 C 1.357237 1.317083 2.077985 7.940087 15.437458 12 C 1.317841 2.204837 1.343961 6.781474 14.308887 13 C 3.585227 2.425917 1.439071 4.668411 12.091647 14 C 4.258275 3.350297 2.454870 3.766078 11.340365 15 C 4.259971 3.190856 2.854705 4.638493 12.036738 16 C 4.138706 3.715837 3.435680 5.582422 12.903688 17 C 4.758301 4.280018 4.388512 6.623828 13.701869 18 C 5.457830 4.463514 4.867102 6.864458 13.683716 19 C 5.530366 4.019481 4.467484 6.156773 12.909547 20 C 4.938457 3.329319 3.468719 5.041663 12.103385 21 C 5.697680 4.545095 3.747187 2.370522 9.902162 22 C 6.694362 5.791321 4.835842 1.340661 8.877948 23 C 8.450489 7.932159 6.804233 2.298064 7.752219 24 C 8.842346 7.968570 6.989953 1.332645 6.837375 25 C 10.262444 9.269794 8.351274 2.430962 5.370098 26 C 11.269241 10.438376 9.436145 3.704619 4.818498 27 C 12.583733 11.653977 10.700488 4.843757 3.498982 28 C 12.974712 11.826411 10.995218 5.043822 2.586985 29 C 12.117560 10.814564 10.085948 4.204692 3.500366 30 C 10.749770 9.497683 8.737525 2.823692 4.818168 31 C 14.377156 13.174346 12.375908 6.440304 1.158976 32 H 2.146073 2.093179 3.116517 8.865739 16.320040 33 H 2.146638 3.226606 2.126069 6.599998 14.041993 34 H 3.986620 4.119349 3.586010 5.788197 13.128234 35 H 6.246954 5.343551 5.862461 7.799062 14.376462 36 H 6.182182 4.674792 4.144178 2.545856 9.701792 37 H 9.183066 8.835873 7.652650 3.329590 7.685621 38 H 11.127272 10.504589 9.411486 4.059606 5.615660 39 H 13.387697 12.560106 11.556575 5.802917 3.480617 40 H 12.604441 11.153035 10.533914 4.841947 3.481945 41 H 10.143172 8.746767 8.094920 2.463339 5.634117 42 H 4.202122 2.490420 2.046795 4.746054 11.935388 43 H 4.000006 3.233961 2.078026 4.609269 11.868569 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513405 0.000000 14 C 4.249275 3.197754 1.546399 0.000000 15 C 3.984045 3.592354 2.540081 1.555157 0.000000 16 C 4.081722 3.709263 3.552287 2.553961 1.394116 17 C 4.485629 4.663094 4.678778 3.815436 2.384124 18 C 4.847798 5.426175 5.058393 4.340417 2.785649 19 C 4.741969 5.335279 4.410792 3.855618 2.433616 20 C 4.282415 4.464680 3.141439 2.575060 1.390604 21 C 5.592755 4.603355 2.497443 1.472522 2.425417 22 C 6.770790 5.501939 3.562969 2.556026 3.608962 23 C 8.786021 7.184753 5.606677 4.706807 5.825927 24 C 8.968065 7.606340 5.666946 4.772798 5.748171 25 C 10.324672 9.031851 6.987479 6.140734 7.022875 26 C 11.442096 10.006136 8.098175 7.267252 8.223390 27 C 12.700826 11.326673 9.333778 8.525222 9.418224 28 C 12.948108 11.755967 9.596197 8.809801 9.573116 29 C 11.978225 10.945864 8.685504 7.912894 8.569992 30 C 10.639238 9.576087 7.346310 6.542736 7.242263 31 C 14.317995 13.163546 10.968468 10.203217 10.926069 32 H 1.077335 3.125969 4.441443 5.199538 4.728757 33 H 3.142880 1.075933 2.840743 3.308824 3.995762 34 H 4.282108 3.495290 3.790393 2.785244 2.174722 35 H 5.598797 6.358746 6.126812 5.422442 3.867315 36 H 5.844245 5.198172 2.903765 2.187073 2.666865 37 H 9.624071 7.911684 6.513328 5.650286 6.786142 38 H 11.426908 9.846762 8.134410 7.308619 8.355198 39 H 13.573578 12.114439 10.208683 9.407721 10.344256 40 H 12.357055 11.479113 9.141005 8.408388 8.944439 41 H 9.923930 9.025083 6.717539 5.936740 6.512920 42 H 3.739528 3.331358 1.083224 2.176254 2.843718 43 H 4.119797 2.786502 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550701 4.677724 4.974498 4.273515 2.991214 22 C 4.497208 5.667524 6.084629 5.491584 4.283300 23 C 6.433442 7.632059 8.226972 7.791534 6.642429 24 C 6.547990 7.637592 8.002283 7.396740 6.291632 25 C 7.853328 8.855826 9.102852 8.433910 7.407381 26 C 8.964062 10.004492 10.345958 9.747400 8.710714 27 C 10.189023 11.167646 11.419632 10.775156 9.795614 28 C 10.430971 11.308460 11.391154 10.650536 9.754427 29 C 9.500123 10.312219 10.280147 9.467317 8.615189 30 C 8.177343 9.045248 9.079724 8.286942 7.365948 31 C 11.789932 12.620289 12.642741 11.881117 11.038009 32 H 4.729231 4.848760 5.041812 5.011855 4.815539 33 H 4.036451 5.143751 6.065116 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948715 4.855135 4.842915 3.902198 2.688039 37 H 7.290108 8.496603 9.169820 8.804044 7.668148 38 H 8.999338 10.108049 10.586691 10.078840 8.998270 39 H 11.063549 12.066938 12.379514 11.778158 10.786643 40 H 9.919664 10.634341 10.463423 9.584565 8.825388 41 H 7.519224 8.317568 8.238584 7.371696 6.491846 42 H 4.060300 5.003694 5.087463 4.185639 2.943758 43 H 4.395974 5.619329 6.096597 5.470390 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515219 2.218117 1.404084 0.000000 25 C 4.792430 3.598290 2.551851 1.467539 0.000000 26 C 6.004183 4.716137 3.012333 2.499826 1.397100 27 C 7.200495 5.971301 4.393825 3.765318 2.413226 28 C 7.394432 6.315386 5.204328 4.250430 2.783114 29 C 6.455590 5.537947 4.960783 3.745437 2.413816 30 C 5.092608 4.157581 3.789335 2.470634 1.398124 31 C 8.773062 7.727935 6.606961 5.678414 4.211122 32 H 6.503655 7.732524 9.807536 9.938760 11.272442 33 H 4.631632 5.287280 6.662887 7.261680 8.710593 34 H 3.879963 4.602658 6.243937 6.587553 7.955467 35 H 6.012227 7.084224 9.178117 8.922902 9.965448 36 H 1.080704 2.083065 4.441432 3.854082 4.912416 37 H 4.818310 3.473108 1.077488 2.232655 2.933939 38 H 6.183201 4.826875 2.704195 2.736411 2.159554 39 H 8.131419 6.855860 5.044655 4.638417 3.393148 40 H 6.937088 6.179305 5.903196 4.610612 3.394477 41 H 4.466049 3.771739 4.062185 2.659465 2.142663 42 H 2.683857 3.863078 6.046913 5.865854 7.061315 43 H 2.811377 3.521798 5.224719 5.426348 6.748060 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785012 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423542 13.663370 13.857824 12.841807 11.519261 33 H 9.571749 10.922378 11.468966 10.768538 9.397751 34 H 8.950835 10.230284 10.611990 9.794541 8.452746 35 H 11.205009 12.235126 12.155550 11.027889 9.879937 36 H 6.234443 7.305035 7.293898 6.206731 4.909731 37 H 2.874396 4.204699 5.250119 5.291922 4.306349 38 H 1.080104 2.124024 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387705 3.864593 3.385219 2.139423 1.079656 42 H 8.256122 9.406250 9.520423 8.510170 7.224774 43 H 7.745645 8.999783 9.366550 8.566498 7.241146 31 32 33 34 35 31 C 0.000000 32 H 15.211904 0.000000 33 H 12.888577 4.154640 0.000000 34 H 11.997299 5.009410 3.572258 0.000000 35 H 13.365371 5.625236 7.019790 4.248423 0.000000 36 H 8.610298 6.655276 5.400994 4.512644 5.829790 37 H 6.580149 10.663072 7.284530 6.992188 10.106245 38 H 4.566831 12.441882 9.307503 8.857414 11.472501 39 H 2.665477 14.556793 11.644489 11.036641 13.196231 40 H 2.667042 13.167228 11.389154 10.313667 11.154590 41 H 4.582822 10.756399 8.957248 7.908369 9.025066 42 H 10.843718 4.579111 3.826537 4.525509 6.120841 43 H 10.742684 5.144391 2.779158 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585175 2.201494 0.000000 39 H 8.301861 4.644658 2.446030 0.000000 40 H 6.531417 6.313601 4.946140 4.292323 0.000000 41 H 4.104423 4.788723 4.288762 4.944385 2.472119 42 H 2.671296 7.015217 8.421361 10.333237 8.852918 43 H 3.371087 6.043244 7.693423 9.814072 9.103027 41 42 43 41 H 0.000000 42 H 6.493605 0.000000 43 H 6.735232 1.779717 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): 0.3356619 0.0584122 0.0556087 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 2821.9892778625 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 = 2821.9540877379 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= 0.000051 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2136. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1986 722. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2136. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 3313 2645. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.54D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001183 -0.000000247 -0.000000584 2 9 -0.000001737 0.000002895 0.000000628 3 9 0.000001003 -0.000000041 0.000000367 4 8 -0.000001605 0.000000065 -0.000000588 5 1 -0.000001770 0.000000710 -0.000000371 6 7 -0.000002405 -0.000000428 -0.000001125 7 7 -0.000000822 -0.000000633 -0.000000607 8 7 -0.000001228 -0.000000802 -0.000000839 9 7 0.000000638 -0.000000280 0.000000104 10 7 0.000003637 -0.000000760 0.000001057 11 6 -0.000001634 -0.000000426 -0.000000807 12 6 -0.000002202 -0.000000644 -0.000001113 13 6 -0.000000646 -0.000000957 -0.000000662 14 6 -0.000000691 -0.000000093 -0.000000272 15 6 -0.000000512 0.000000800 0.000000133 16 6 -0.000001245 0.000001481 0.000000177 17 6 -0.000001029 0.000002192 0.000000586 18 6 -0.000000133 0.000002214 0.000000944 19 6 0.000000581 0.000001390 0.000000896 20 6 0.000000388 0.000000819 0.000000477 21 6 0.000000033 -0.000000179 -0.000000084 22 6 -0.000000107 -0.000000211 -0.000000157 23 6 -0.000000674 -0.000000377 -0.000000394 24 6 0.000000330 -0.000000390 -0.000000019 25 6 0.000001052 -0.000000464 0.000000198 26 6 0.000000778 -0.000000602 0.000000030 27 6 0.000001454 -0.000000667 0.000000248 28 6 0.000002387 -0.000000622 0.000000624 29 6 0.000002640 -0.000000489 0.000000812 30 6 0.000001979 -0.000000407 0.000000585 31 6 0.000003071 -0.000000695 0.000000867 32 1 -0.000001534 -0.000000279 -0.000000718 33 1 -0.000002638 -0.000000716 -0.000001332 34 1 -0.000001932 0.000001508 -0.000000068 35 1 -0.000000033 0.000002821 0.000001246 36 1 0.000000768 -0.000000195 0.000000205 37 1 -0.000001025 -0.000000437 -0.000000571 38 1 0.000000062 -0.000000666 -0.000000286 39 1 0.000001237 -0.000000788 0.000000123 40 1 0.000003382 -0.000000438 0.000001106 41 1 0.000002179 -0.000000298 0.000000701 42 1 0.000000073 -0.000001176 -0.000000500 43 1 -0.000000888 -0.000001490 -0.000001014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003637 RMS 0.000001160 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 0.000000015 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= -7.73D-12 DEPred=-6.02D-12 R= 1.28D+00 Trust test= 1.28D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00089 0.00346 0.00512 0.00618 0.00961 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01973 0.02088 0.02119 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02326 0.02383 0.02478 0.02504 0.02517 Eigenvalues --- 0.02724 0.02939 0.03939 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07141 0.07338 Eigenvalues --- 0.07947 0.08365 0.09125 0.11870 0.12707 Eigenvalues --- 0.14211 0.15808 0.15870 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16099 Eigenvalues --- 0.16142 0.16756 0.20178 0.21427 0.22088 Eigenvalues --- 0.22718 0.23006 0.23188 0.23739 0.23818 Eigenvalues --- 0.24025 0.24399 0.24804 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33117 0.34248 0.34730 Eigenvalues --- 0.34949 0.35365 0.35519 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38014 0.40979 Eigenvalues --- 0.41089 0.41391 0.42084 0.42497 0.42970 Eigenvalues --- 0.44026 0.45216 0.45580 0.46210 0.46382 Eigenvalues --- 0.46631 0.47178 0.47474 0.47844 0.49753 Eigenvalues --- 0.50297 0.52079 0.52447 0.52611 0.53458 Eigenvalues --- 0.53977 0.54752 0.55082 0.57035 0.57640 Eigenvalues --- 0.60902 0.67164 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-5.57302255D-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= 8.93653451D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003868 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 3.33857 0.00000 0.00000 0.00000 0.00000 3.33857 R2 3.16845 0.00000 0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 -0.00000 0.00000 0.00000 0.00000 2.54961 R4 2.60348 -0.00000 0.00000 -0.00000 -0.00000 2.60348 R5 1.82366 0.00000 0.00000 0.00000 0.00000 1.82366 R6 2.66043 -0.00000 0.00000 0.00000 0.00000 2.66043 R7 2.56481 0.00000 0.00000 -0.00000 -0.00000 2.56481 R8 2.49036 0.00000 0.00000 0.00000 0.00000 2.49036 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48893 0.00000 0.00000 0.00000 0.00000 2.48893 R11 2.53972 -0.00000 0.00000 -0.00000 -0.00000 2.53972 R12 2.71945 0.00000 0.00000 0.00000 0.00000 2.71945 R13 2.53348 0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.51833 0.00000 0.00000 -0.00000 -0.00000 2.51833 R15 2.19015 0.00000 0.00000 -0.00000 -0.00000 2.19015 R16 2.03587 0.00000 0.00000 0.00000 0.00000 2.03587 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92227 -0.00000 0.00000 0.00000 0.00000 2.92227 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05588 -0.00000 0.00000 0.00000 0.00000 2.05588 R21 2.93882 0.00000 0.00000 0.00000 0.00000 2.93882 R22 2.78266 -0.00000 0.00000 -0.00000 -0.00000 2.78266 R23 2.63450 0.00000 0.00000 -0.00000 -0.00000 2.63450 R24 2.62786 -0.00000 0.00000 -0.00000 -0.00000 2.62786 R25 2.61310 -0.00000 0.00000 0.00000 0.00000 2.61310 R26 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R27 2.63003 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R28 2.61775 -0.00000 0.00000 -0.00000 -0.00000 2.61775 R29 2.05252 0.00000 0.00000 0.00000 0.00000 2.05252 R30 2.58171 -0.00000 0.00000 -0.00000 -0.00000 2.58171 R31 2.60113 0.00000 0.00000 -0.00000 -0.00000 2.60113 R32 2.04223 0.00000 0.00000 -0.00000 -0.00000 2.04223 R33 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R34 2.03616 0.00000 0.00000 0.00000 0.00000 2.03616 R35 2.77325 -0.00000 0.00000 -0.00000 -0.00000 2.77325 R36 2.64014 -0.00000 0.00000 -0.00000 -0.00000 2.64014 R37 2.64207 -0.00000 0.00000 -0.00000 -0.00000 2.64207 R38 2.61230 -0.00000 0.00000 0.00000 0.00000 2.61230 R39 2.04110 0.00000 0.00000 0.00000 0.00000 2.04110 R40 2.64058 -0.00000 0.00000 0.00000 0.00000 2.64058 R41 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R42 2.64229 -0.00000 0.00000 -0.00000 -0.00000 2.64229 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61004 -0.00000 0.00000 0.00000 0.00000 2.61004 R45 2.04086 -0.00000 0.00000 0.00000 0.00000 2.04086 R46 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 A1 1.55281 0.00000 0.00000 -0.00000 -0.00000 1.55281 A2 1.90712 -0.00000 0.00000 -0.00000 -0.00000 1.90712 A3 1.78887 0.00000 0.00000 0.00000 0.00000 1.78887 A4 1.78510 -0.00000 0.00000 -0.00000 -0.00000 1.78510 A5 1.91589 0.00000 0.00000 0.00000 0.00000 1.91589 A6 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A7 2.25339 -0.00000 0.00000 -0.00000 -0.00000 2.25339 A8 1.95723 0.00000 0.00000 -0.00000 -0.00000 1.95723 A9 2.01034 0.00000 0.00000 0.00000 0.00000 2.01034 A10 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A11 2.12192 0.00000 0.00000 0.00000 0.00000 2.12192 A12 1.92446 -0.00000 0.00000 -0.00000 -0.00000 1.92446 A13 2.21970 0.00000 0.00000 0.00000 0.00000 2.21970 A14 2.13902 0.00000 0.00000 -0.00000 -0.00000 2.13902 A15 1.92989 -0.00000 0.00000 0.00000 0.00000 1.92989 A16 1.87877 0.00000 0.00000 -0.00000 -0.00000 1.87877 A17 1.91740 -0.00000 0.00000 -0.00000 -0.00000 1.91740 A18 1.92798 0.00000 0.00000 -0.00000 -0.00000 1.92798 A19 1.88826 0.00000 0.00000 0.00000 0.00000 1.88826 A20 1.92181 0.00000 0.00000 0.00000 0.00000 1.92181 A21 1.83125 -0.00000 0.00000 0.00000 0.00000 1.83125 A22 1.95281 0.00000 0.00000 0.00000 0.00000 1.95281 A23 1.95658 0.00000 0.00000 -0.00000 -0.00000 1.95658 A24 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A25 1.94803 -0.00000 0.00000 -0.00000 -0.00000 1.94803 A26 1.85764 -0.00000 0.00000 0.00000 0.00000 1.85764 A27 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A28 2.12566 -0.00000 0.00000 -0.00000 -0.00000 2.12566 A29 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 A30 2.06487 -0.00000 0.00000 0.00000 0.00000 2.06487 A31 2.13967 0.00000 0.00000 -0.00000 -0.00000 2.13967 A32 2.07712 0.00000 0.00000 -0.00000 -0.00000 2.07712 A33 2.06157 0.00000 0.00000 -0.00000 -0.00000 2.06157 A34 2.08879 -0.00000 0.00000 -0.00000 -0.00000 2.08879 A35 2.13195 -0.00000 0.00000 0.00000 0.00000 2.13195 A36 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A37 2.05453 0.00000 0.00000 0.00000 0.00000 2.05453 A38 2.14004 0.00000 0.00000 0.00000 0.00000 2.14004 A39 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 A40 2.03362 -0.00000 0.00000 0.00000 0.00000 2.03362 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.16342 -0.00000 0.00000 -0.00000 -0.00000 2.16342 A43 2.22609 0.00000 0.00000 0.00000 0.00000 2.22609 A44 2.04278 -0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01429 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2.09488 A64 2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A65 2.09150 -0.00000 0.00000 -0.00000 -0.00000 2.09150 A66 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A67 2.08761 -0.00000 0.00000 -0.00000 -0.00000 2.08761 A68 2.09416 -0.00000 0.00000 0.00000 0.00000 2.09416 A69 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A70 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A71 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A72 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A73 3.14200 -0.00000 0.00000 0.00000 0.00000 3.14200 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00594 -0.00000 0.00000 -0.00000 -0.00000 -0.00594 D2 3.08046 -0.00000 0.00000 -0.00000 -0.00000 3.08046 D3 0.00231 0.00000 0.00000 -0.00000 -0.00000 0.00231 D4 3.13793 0.00000 0.00000 -0.00001 -0.00001 3.13792 D5 -2.84932 0.00000 0.00000 0.00000 0.00000 -2.84931 D6 -0.76889 -0.00000 0.00000 0.00000 0.00000 -0.76889 D7 1.31659 0.00000 0.00000 0.00000 0.00000 1.31659 D8 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D9 3.13666 -0.00000 0.00000 -0.00000 -0.00000 3.13666 D10 -0.01124 -0.00000 0.00000 -0.00000 -0.00000 -0.01124 D11 3.13337 -0.00000 0.00000 -0.00000 -0.00000 3.13337 D12 -0.01275 0.00000 0.00000 0.00000 0.00000 -0.01275 D13 -3.04142 0.00000 0.00000 -0.00000 -0.00000 -3.04142 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00595 D15 -3.12773 0.00000 0.00000 0.00000 0.00000 -3.12773 D16 0.01588 0.00000 0.00000 0.00000 0.00000 0.01589 D17 -3.12856 -0.00000 0.00000 0.00000 0.00000 -3.12856 D18 3.03232 0.00000 0.00000 0.00000 0.00000 3.03233 D19 -0.11212 0.00000 0.00000 0.00000 0.00000 -0.11212 D20 1.76021 0.00000 0.00000 0.00000 0.00000 1.76021 D21 -0.34729 0.00000 0.00000 0.00000 0.00000 -0.34728 D22 -2.43999 0.00000 0.00000 0.00000 0.00000 -2.43999 D23 -1.24429 0.00000 0.00000 0.00000 0.00000 -1.24429 D24 2.93140 0.00000 0.00000 0.00000 0.00000 2.93140 D25 0.83869 0.00000 0.00000 0.00000 0.00000 0.83870 D26 0.00804 0.00000 0.00000 0.00000 0.00000 0.00804 D27 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D45 0.10710 0.00000 0.00000 0.00000 0.00000 0.10711 D46 -3.02571 0.00000 0.00000 0.00000 0.00000 -3.02570 D47 -1.94156 0.00000 0.00000 0.00000 0.00000 -1.94156 D48 1.20882 0.00000 0.00000 0.00000 0.00000 1.20882 D49 2.24751 0.00000 0.00000 0.00000 0.00000 2.24751 D50 -0.88530 0.00000 0.00000 0.00000 0.00000 -0.88530 D51 -3.08673 0.00000 0.00000 0.00000 0.00000 -3.08673 D52 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D53 -0.02846 0.00000 0.00000 -0.00000 -0.00000 -0.02846 D54 3.05321 -0.00000 0.00000 -0.00000 -0.00000 3.05321 D55 0.03888 -0.00000 0.00000 -0.00000 -0.00000 0.03888 D56 3.13427 -0.00000 0.00000 -0.00000 -0.00000 3.13427 D57 -3.01772 -0.00000 0.00000 -0.00000 -0.00000 -3.01772 D58 0.07767 0.00000 0.00000 -0.00000 -0.00000 0.07767 D59 3.13592 -0.00000 0.00000 -0.00000 -0.00000 3.13592 D60 -0.05089 -0.00000 0.00000 0.00000 0.00000 -0.05089 D61 0.05206 0.00000 0.00000 -0.00000 -0.00000 0.05206 D62 -3.13475 0.00000 0.00000 0.00000 0.00000 -3.13475 D63 -3.10158 0.00000 0.00000 0.00000 0.00000 -3.10158 D64 0.08206 0.00000 0.00000 -0.00000 -0.00000 0.08206 D65 0.08592 0.00000 0.00000 -0.00000 -0.00000 0.08592 D66 -3.01363 -0.00000 0.00000 -0.00000 -0.00000 -3.01363 D67 -0.03782 0.00000 0.00000 0.00000 0.00000 -0.03782 D68 3.05958 0.00000 0.00000 0.00000 0.00000 3.05958 D69 3.05048 -0.00000 0.00000 0.00000 0.00000 3.05048 D70 -0.04363 -0.00000 0.00000 0.00000 0.00000 -0.04363 D71 0.08518 0.00000 0.00000 -0.00000 -0.00000 0.08517 D72 -3.11610 -0.00000 0.00000 -0.00000 -0.00000 -3.11610 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01683 0.00000 0.00000 -0.00000 -0.00000 0.01683 D75 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D76 3.13365 0.00000 0.00000 -0.00000 -0.00000 3.13365 D77 -3.13333 -0.00000 0.00000 0.00001 0.00001 -3.13332 D78 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00141 D79 -3.08876 0.00000 0.00000 0.00006 0.00006 -3.08870 D80 0.05389 0.00000 0.00000 0.00006 0.00006 0.05395 D81 0.06307 0.00000 0.00000 0.00006 0.00006 0.06313 D82 -3.07747 0.00000 0.00000 0.00006 0.00006 -3.07741 D83 -3.13849 -0.00000 0.00000 -0.00000 -0.00000 -3.13849 D84 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D85 0.00205 -0.00000 0.00000 0.00000 0.00000 0.00205 D86 -3.13503 0.00000 0.00000 0.00001 0.00001 -3.13503 D87 3.13865 -0.00000 0.00000 0.00000 0.00000 3.13865 D88 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D89 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D90 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D91 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13654 D94 -0.00379 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D97 3.13939 -0.00000 0.00000 -0.00000 -0.00000 3.13939 D98 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D106 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 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=-7.784042D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232974 5.345029 7.761929 2 9 0 -0.190502 7.364972 1.404110 3 9 0 2.984928 10.101590 4.850510 4 8 0 2.750443 5.900376 5.089307 5 1 0 1.807503 5.708608 5.015873 6 7 0 4.881588 6.221698 1.538584 7 7 0 4.823731 8.230820 2.567280 8 7 0 4.701905 7.230218 3.467407 9 7 0 1.897485 7.717779 8.766771 10 7 0 -0.126112 9.166917 15.928875 11 6 0 4.932432 7.573710 1.431015 12 6 0 4.726894 6.044471 2.835258 13 6 0 4.432864 7.515259 4.852071 14 6 0 2.936206 7.293471 5.171723 15 6 0 2.054725 8.057735 4.143422 16 6 0 1.276309 7.346441 3.231452 17 6 0 0.556286 8.057457 2.289041 18 6 0 0.540339 9.448899 2.264290 19 6 0 1.343773 10.158571 3.141662 20 6 0 2.091778 9.443504 4.033641 21 6 0 2.580962 7.822246 6.499323 22 6 0 2.227443 7.106036 7.620354 23 6 0 1.797218 5.503446 9.373217 24 6 0 1.660094 6.849270 9.749258 25 6 0 1.279787 7.324117 11.084756 26 6 0 1.086493 6.437883 12.147355 27 6 0 0.724826 6.907750 13.396101 28 6 0 0.552452 8.280025 13.595323 29 6 0 0.745383 9.175289 12.538744 30 6 0 1.106483 8.695441 11.294960 31 6 0 0.178052 8.769361 14.883572 32 1 0 5.059822 8.087023 0.492435 33 1 0 4.632975 5.108142 3.356890 34 1 0 1.257843 6.267796 3.199752 35 1 0 -0.142532 9.934041 1.572884 36 1 0 2.587619 8.896363 6.618275 37 1 0 1.651070 4.629206 9.985855 38 1 0 1.220136 5.374663 12.011979 39 1 0 0.576813 6.220016 14.215291 40 1 0 0.611279 10.235027 12.697880 41 1 0 1.257275 9.376954 10.471274 42 1 0 4.710498 8.546185 5.035056 43 1 0 5.017460 6.852198 5.486248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097554 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802506 4.447516 4.551040 0.965040 0.000000 6 N 6.820098 5.201082 5.442401 4.153633 4.669561 7 N 6.482606 5.219692 3.477659 4.011248 4.631931 8 N 5.300234 5.311403 3.620188 2.864829 3.618094 9 N 2.598499 7.661132 4.711920 4.189777 4.256066 10 N 9.320467 14.636255 11.544798 11.680800 11.610012 11 C 7.234263 5.127255 4.677167 4.576486 5.108326 12 C 5.566052 5.288921 4.853441 3.001309 3.659334 13 C 4.244606 5.769448 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407841 1.951935 15 C 4.525941 3.608988 2.354272 2.456200 2.518072 16 C 5.044411 2.343300 3.623751 2.777733 2.479682 17 C 6.334119 1.349196 4.078959 4.160386 3.810282 18 C 7.066173 2.369977 3.618088 5.045523 4.813179 19 C 6.731102 3.630053 2.369978 4.889199 4.850761 20 C 5.542343 4.055062 1.377704 3.755267 3.872343 21 C 2.802119 5.818188 2.842038 2.389656 2.695613 22 C 1.766697 6.674968 4.149598 2.851902 2.985377 23 C 1.676672 8.421579 6.558084 4.406595 4.362184 24 C 2.557422 8.563419 6.027479 4.878976 4.871116 25 C 3.983281 9.791748 7.034749 6.335241 6.302357 26 C 4.662693 10.858524 8.382765 7.271430 7.204842 27 C 6.038253 12.035561 9.398713 8.609342 8.534539 28 C 6.742910 12.248060 9.257796 9.101989 9.044020 29 C 6.300934 11.319594 8.061175 8.380897 8.351022 30 C 4.997654 10.063858 6.858334 7.001795 6.988529 31 C 8.164958 13.557435 10.503129 10.525013 10.459197 32 H 8.267717 5.377583 5.230342 5.589802 6.057716 33 H 5.022001 5.672086 5.466395 2.678214 3.331077 34 H 4.755612 2.554570 4.517278 2.435830 1.978159 35 H 8.062651 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103329 2.176102 3.367520 3.652130 37 H 2.407667 9.193593 7.622200 5.176937 5.088251 38 H 4.369170 10.884766 8.760421 7.109262 7.028657 39 H 6.719698 12.885110 10.419441 9.386715 9.295452 40 H 7.134815 11.680296 8.199587 9.014189 8.996258 41 H 4.954690 9.399872 5.924768 6.578884 6.597039 42 H 4.880713 6.212796 2.330436 3.293185 4.059507 43 H 3.899185 6.636991 3.885086 2.490561 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961772 6.874577 6.015459 0.000000 10 N 15.518758 14.279686 13.503656 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781471 14.308882 13 C 3.585227 2.425917 1.439071 4.668408 12.091642 14 C 4.258276 3.350298 2.454870 3.766078 11.340366 15 C 4.259973 3.190858 2.854705 4.638497 12.036746 16 C 4.138706 3.715838 3.435679 5.582428 12.903700 17 C 4.758302 4.280019 4.388511 6.623835 13.701885 18 C 5.457832 4.463516 4.867101 6.864465 13.683733 19 C 5.530368 4.019484 4.467484 6.156778 12.909560 20 C 4.938460 3.329322 3.468720 5.041666 12.103394 21 C 5.697681 4.545096 3.747187 2.370522 9.902164 22 C 6.694361 5.791322 4.835841 1.340661 8.877948 23 C 8.450486 7.932157 6.804230 2.298064 7.752216 24 C 8.842344 7.968568 6.989949 1.332645 6.837374 25 C 10.262442 9.269792 8.351270 2.430962 5.370098 26 C 11.269229 10.438362 9.436127 3.704618 4.818498 27 C 12.583722 11.653965 10.700473 4.843756 3.498982 28 C 12.974710 11.826410 10.995214 5.043823 2.586985 29 C 12.117567 10.814575 10.085957 4.204695 3.500366 30 C 10.749777 9.497695 8.737536 2.823694 4.818168 31 C 14.377153 13.174346 12.375905 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865740 16.320041 33 H 2.146638 3.226606 2.126069 6.599994 14.041986 34 H 3.986619 4.119349 3.586008 5.788203 13.128245 35 H 6.246955 5.343552 5.862461 7.799070 14.376482 36 H 6.182183 4.674794 4.144178 2.545855 9.701794 37 H 9.183064 8.835873 7.652648 3.329589 7.685615 38 H 11.127251 10.504564 9.411456 4.059602 5.615661 39 H 13.387680 12.560087 11.556552 5.802916 3.480617 40 H 12.604453 11.153055 10.533932 4.841950 3.481944 41 H 10.143187 8.746791 8.094943 2.463344 5.634118 42 H 4.202122 2.490420 2.046795 4.746051 11.935384 43 H 4.000006 3.233960 2.078026 4.609263 11.868560 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249277 3.197754 1.546399 0.000000 15 C 3.984047 3.592354 2.540080 1.555157 0.000000 16 C 4.081723 3.709262 3.552287 2.553961 1.394116 17 C 4.485630 4.663093 4.678778 3.815436 2.384124 18 C 4.847801 5.426175 5.058392 4.340417 2.785649 19 C 4.741972 5.335279 4.410791 3.855618 2.433616 20 C 4.282418 4.464681 3.141439 2.575060 1.390604 21 C 5.592756 4.603354 2.497442 1.472522 2.425418 22 C 6.770790 5.501937 3.562967 2.556026 3.608964 23 C 8.786019 7.184749 5.606673 4.706807 5.825930 24 C 8.968064 7.606336 5.666942 4.772798 5.748175 25 C 10.324671 9.031846 6.987474 6.140734 7.022880 26 C 11.442084 10.006120 8.098154 7.267249 8.223402 27 C 12.700816 11.326659 9.333759 8.525220 9.418236 28 C 12.948108 11.755962 9.596193 8.809801 9.573123 29 C 11.978233 10.945870 8.685514 7.912897 8.569991 30 C 10.639247 9.576094 7.346323 6.542739 7.242260 31 C 14.317995 13.163542 10.968464 10.203218 10.926076 32 H 1.077335 3.125969 4.441443 5.199539 4.728759 33 H 3.142880 1.075933 2.840743 3.308822 3.995760 34 H 4.282108 3.495288 3.790393 2.785244 2.174722 35 H 5.598799 6.358745 6.126811 5.422442 3.867315 36 H 5.844247 5.198172 2.903765 2.187073 2.666866 37 H 9.624070 7.911681 6.513326 5.650287 6.786146 38 H 11.426887 9.846735 8.134375 7.308613 8.355215 39 H 13.573563 12.114418 10.208656 9.407717 10.344273 40 H 12.357071 11.479126 9.141026 8.408393 8.944434 41 H 9.923948 9.025100 6.717568 5.936746 6.512909 42 H 3.739528 3.331359 1.083224 2.176254 2.843717 43 H 4.119796 2.786503 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550703 4.677725 4.974500 4.273516 2.991215 22 C 4.497212 5.667528 6.084633 5.491587 4.283302 23 C 6.433448 7.632067 8.226980 7.791539 6.642432 24 C 6.547997 7.637601 8.002292 7.396746 6.291636 25 C 7.853337 8.855837 9.102863 8.433918 7.407386 26 C 8.964086 10.004524 10.345989 9.747421 8.710725 27 C 10.189047 11.167678 11.419663 10.775178 9.795625 28 C 10.430981 11.308473 11.391169 10.650547 9.754434 29 C 9.500119 10.312213 10.280142 9.467315 8.615190 30 C 8.177335 9.045238 9.079715 8.286937 7.365946 31 C 11.789943 12.620304 12.642757 11.881130 11.038017 32 H 4.729233 4.848763 5.041815 5.011859 4.815543 33 H 4.036449 5.143749 6.065115 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948716 4.855136 4.842916 3.902199 2.688040 37 H 7.290114 8.496611 9.169827 8.804049 7.668151 38 H 8.999373 10.108096 10.586736 10.078868 8.998284 39 H 11.063582 12.066982 12.379557 11.778187 10.786658 40 H 9.919650 10.634320 10.463404 9.584554 8.825385 41 H 7.519200 8.317536 8.238554 7.371677 6.491837 42 H 4.060299 5.003692 5.087462 4.185638 2.943757 43 H 4.395974 5.619329 6.096596 5.470389 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792431 3.598290 2.551850 1.467538 0.000000 26 C 6.004180 4.716135 3.012332 2.499826 1.397100 27 C 7.200493 5.971300 4.393824 3.765317 2.413226 28 C 7.394433 6.315386 5.204326 4.250429 2.783114 29 C 6.455594 5.537948 4.960781 3.745437 2.413816 30 C 5.092612 4.157582 3.789333 2.470633 1.398124 31 C 8.773063 7.727935 6.606958 5.678413 4.211122 32 H 6.503656 7.732524 9.807535 9.938760 11.272442 33 H 4.631630 5.287276 6.662880 7.261674 8.710587 34 H 3.879965 4.602662 6.243944 6.587560 7.955476 35 H 6.012229 7.084228 9.178126 8.922912 9.965461 36 H 1.080704 2.083065 4.441432 3.854081 4.912416 37 H 4.818310 3.473109 1.077488 2.232654 2.933935 38 H 6.183194 4.826871 2.704195 2.736409 2.159553 39 H 8.131415 6.855858 5.044654 4.638416 3.393148 40 H 6.937094 6.179307 5.903193 4.610612 3.394477 41 H 4.466057 3.771742 4.062182 2.659465 2.142663 42 H 2.683857 3.863077 6.046909 5.865849 7.061310 43 H 2.811375 3.521794 5.224712 5.426340 6.748051 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423533 13.663362 13.857824 12.841817 11.519271 33 H 9.571730 10.922361 11.468959 10.768542 9.397756 34 H 8.950860 10.230308 10.612000 9.794535 8.452738 35 H 11.205047 12.235163 12.155567 11.027883 9.879926 36 H 6.234439 7.305033 7.293900 6.206737 4.909737 37 H 2.874394 4.204696 5.250114 5.291916 4.306344 38 H 1.080104 2.124025 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256098 9.406228 9.520418 8.510185 7.224791 43 H 7.745612 8.999754 9.366540 8.566510 7.241162 31 32 33 34 35 31 C 0.000000 32 H 15.211905 0.000000 33 H 12.888570 4.154640 0.000000 34 H 11.997309 5.009410 3.572254 0.000000 35 H 13.365391 5.625240 7.019789 4.248423 0.000000 36 H 8.610300 6.655278 5.400993 4.512645 5.829792 37 H 6.580144 10.663072 7.284526 6.992196 10.106254 38 H 4.566832 12.441864 9.307474 8.857452 11.472554 39 H 2.665477 14.556780 11.644465 11.036674 13.196283 40 H 2.667042 13.167245 11.389165 10.313651 11.154567 41 H 4.582822 10.756417 8.957263 7.908344 9.025030 42 H 10.843714 4.579111 3.826538 4.525508 6.120839 43 H 10.742675 5.144391 2.779159 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585167 2.201497 0.000000 39 H 8.301856 4.644656 2.446031 0.000000 40 H 6.531427 6.313594 4.946141 4.292323 0.000000 41 H 4.104435 4.788717 4.288762 4.944385 2.472119 42 H 2.671296 7.015215 8.421321 10.333205 8.852946 43 H 3.371086 6.043239 7.693370 9.814030 9.103054 41 42 43 41 H 0.000000 42 H 6.493643 0.000000 43 H 6.735270 1.779717 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): 0.3356622 0.0584122 0.0556086 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 2821.9890652211 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 = 2821.9538750991 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= -0.000059 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1280. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2131 445. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1280. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 1925 1808. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.61D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001228 -0.000000268 -0.000000570 2 9 -0.000001743 0.000002885 0.000000625 3 9 0.000001058 0.000000006 0.000000410 4 8 -0.000001635 0.000000081 -0.000000592 5 1 -0.000001760 0.000000690 -0.000000355 6 7 -0.000002483 -0.000000418 -0.000001130 7 7 -0.000000867 -0.000000651 -0.000000616 8 7 -0.000001231 -0.000000769 -0.000000808 9 7 0.000000602 -0.000000301 0.000000116 10 7 0.000003633 -0.000000761 0.000001051 11 6 -0.000001556 -0.000000434 -0.000000805 12 6 -0.000002153 -0.000000647 -0.000001141 13 6 -0.000000642 -0.000000957 -0.000000692 14 6 -0.000000698 -0.000000038 -0.000000330 15 6 -0.000000483 0.000000705 0.000000167 16 6 -0.000001199 0.000001495 0.000000218 17 6 -0.000001043 0.000002185 0.000000578 18 6 -0.000000155 0.000002191 0.000000920 19 6 0.000000555 0.000001551 0.000000850 20 6 0.000000339 0.000000697 0.000000485 21 6 0.000000030 -0.000000155 -0.000000038 22 6 -0.000000106 -0.000000227 -0.000000116 23 6 -0.000000590 -0.000000372 -0.000000432 24 6 0.000000362 -0.000000368 -0.000000060 25 6 0.000001024 -0.000000467 0.000000182 26 6 0.000000769 -0.000000606 0.000000020 27 6 0.000001424 -0.000000702 0.000000247 28 6 0.000002383 -0.000000618 0.000000650 29 6 0.000002677 -0.000000470 0.000000794 30 6 0.000001995 -0.000000407 0.000000576 31 6 0.000003075 -0.000000694 0.000000882 32 1 -0.000001541 -0.000000279 -0.000000713 33 1 -0.000002629 -0.000000713 -0.000001332 34 1 -0.000001927 0.000001506 -0.000000063 35 1 -0.000000026 0.000002813 0.000001257 36 1 0.000000753 -0.000000209 0.000000199 37 1 -0.000001020 -0.000000428 -0.000000605 38 1 0.000000029 -0.000000647 -0.000000266 39 1 0.000001226 -0.000000789 0.000000117 40 1 0.000003395 -0.000000430 0.000001110 41 1 0.000002199 -0.000000299 0.000000715 42 1 0.000000079 -0.000001187 -0.000000500 43 1 -0.000000890 -0.000001494 -0.000001006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003633 RMS 0.000001161 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 0.000000018 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= 2.00D-11 DEPred=-7.78D-12 R=-2.57D+00 Trust test=-2.57D+00 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00089 0.00346 0.00512 0.00618 0.00961 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01973 0.02088 0.02119 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02326 0.02383 0.02478 0.02504 0.02517 Eigenvalues --- 0.02724 0.02939 0.03939 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07141 0.07338 Eigenvalues --- 0.07947 0.08365 0.09125 0.11870 0.12707 Eigenvalues --- 0.14211 0.15808 0.15870 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16099 Eigenvalues --- 0.16142 0.16756 0.20178 0.21427 0.22088 Eigenvalues --- 0.22718 0.23006 0.23188 0.23739 0.23818 Eigenvalues --- 0.24025 0.24399 0.24804 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33117 0.34248 0.34730 Eigenvalues --- 0.34949 0.35365 0.35519 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38014 0.40979 Eigenvalues --- 0.41089 0.41391 0.42084 0.42497 0.42970 Eigenvalues --- 0.44026 0.45216 0.45580 0.46210 0.46382 Eigenvalues --- 0.46631 0.47178 0.47474 0.47844 0.49753 Eigenvalues --- 0.50297 0.52079 0.52447 0.52611 0.53458 Eigenvalues --- 0.53977 0.54752 0.55082 0.57035 0.57640 Eigenvalues --- 0.60902 0.67164 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-7.09683440D-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= 8.93653451D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004353 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 3.33857 -0.00000 0.00000 -0.00000 -0.00000 3.33857 R2 3.16845 -0.00000 0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 0.00000 0.00000 -0.00000 -0.00000 2.54961 R4 2.60348 0.00000 0.00000 0.00000 0.00000 2.60348 R5 1.82366 -0.00000 0.00000 -0.00000 -0.00000 1.82366 R6 2.66043 0.00000 0.00000 -0.00000 -0.00000 2.66043 R7 2.56481 -0.00000 0.00000 0.00000 0.00000 2.56481 R8 2.49036 -0.00000 0.00000 -0.00000 -0.00000 2.49036 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48893 -0.00000 0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 0.00000 0.00000 0.00000 0.00000 2.53972 R12 2.71945 -0.00000 0.00000 -0.00000 -0.00000 2.71945 R13 2.53348 -0.00000 0.00000 -0.00000 -0.00000 2.53348 R14 2.51833 -0.00000 0.00000 0.00000 0.00000 2.51833 R15 2.19015 -0.00000 0.00000 0.00000 0.00000 2.19015 R16 2.03587 -0.00000 0.00000 -0.00000 -0.00000 2.03587 R17 2.03322 -0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92227 0.00000 0.00000 -0.00000 -0.00000 2.92227 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05588 0.00000 0.00000 -0.00000 -0.00000 2.05588 R21 2.93882 -0.00000 0.00000 -0.00000 -0.00000 2.93882 R22 2.78266 0.00000 0.00000 0.00000 0.00000 2.78266 R23 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R24 2.62786 0.00000 0.00000 0.00000 0.00000 2.62786 R25 2.61310 0.00000 0.00000 -0.00000 -0.00000 2.61310 R26 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R27 2.63003 0.00000 0.00000 0.00000 0.00000 2.63003 R28 2.61775 0.00000 0.00000 0.00000 0.00000 2.61775 R29 2.05252 -0.00000 0.00000 -0.00000 -0.00000 2.05252 R30 2.58171 0.00000 0.00000 0.00000 0.00000 2.58171 R31 2.60113 -0.00000 0.00000 0.00000 0.00000 2.60113 R32 2.04223 -0.00000 0.00000 0.00000 0.00000 2.04223 R33 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R34 2.03616 -0.00000 0.00000 -0.00000 -0.00000 2.03616 R35 2.77325 0.00000 0.00000 0.00000 0.00000 2.77325 R36 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R37 2.64207 0.00000 0.00000 0.00000 0.00000 2.64207 R38 2.61230 0.00000 0.00000 -0.00000 -0.00000 2.61230 R39 2.04110 -0.00000 0.00000 -0.00000 -0.00000 2.04110 R40 2.64058 0.00000 0.00000 -0.00000 -0.00000 2.64058 R41 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R42 2.64229 0.00000 0.00000 0.00000 0.00000 2.64229 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61004 0.00000 0.00000 -0.00000 -0.00000 2.61004 R45 2.04086 0.00000 0.00000 -0.00000 -0.00000 2.04086 R46 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 A1 1.55281 -0.00000 0.00000 0.00000 0.00000 1.55281 A2 1.90712 0.00000 0.00000 0.00000 0.00000 1.90712 A3 1.78887 -0.00000 0.00000 -0.00000 -0.00000 1.78887 A4 1.78510 0.00000 0.00000 0.00000 0.00000 1.78510 A5 1.91589 -0.00000 0.00000 -0.00000 -0.00000 1.91589 A6 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A7 2.25339 0.00000 0.00000 0.00000 0.00000 2.25339 A8 1.95723 -0.00000 0.00000 0.00000 0.00000 1.95723 A9 2.01034 -0.00000 0.00000 -0.00000 -0.00000 2.01034 A10 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 -0.00000 0.00000 -0.00000 -0.00000 2.12192 A12 1.92446 0.00000 0.00000 0.00000 0.00000 1.92446 A13 2.21970 -0.00000 0.00000 -0.00000 -0.00000 2.21970 A14 2.13902 -0.00000 0.00000 0.00000 0.00000 2.13902 A15 1.92989 0.00000 0.00000 -0.00000 -0.00000 1.92989 A16 1.87877 -0.00000 0.00000 0.00000 0.00000 1.87877 A17 1.91740 0.00000 0.00000 0.00000 0.00000 1.91740 A18 1.92798 -0.00000 0.00000 0.00000 0.00000 1.92798 A19 1.88826 -0.00000 0.00000 -0.00000 -0.00000 1.88826 A20 1.92181 -0.00000 0.00000 -0.00000 -0.00000 1.92181 A21 1.83125 0.00000 0.00000 -0.00000 -0.00000 1.83125 A22 1.95281 -0.00000 0.00000 -0.00000 -0.00000 1.95281 A23 1.95658 -0.00000 0.00000 0.00000 0.00000 1.95658 A24 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A25 1.94803 0.00000 0.00000 0.00000 0.00000 1.94803 A26 1.85764 -0.00000 0.00000 -0.00000 -0.00000 1.85764 A27 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A28 2.12566 0.00000 0.00000 0.00000 0.00000 2.12566 A29 2.06198 -0.00000 0.00000 0.00000 0.00000 2.06198 A30 2.06487 0.00000 0.00000 -0.00000 -0.00000 2.06487 A31 2.13967 -0.00000 0.00000 0.00000 0.00000 2.13967 A32 2.07712 -0.00000 0.00000 0.00000 0.00000 2.07712 A33 2.06157 -0.00000 0.00000 0.00000 0.00000 2.06157 A34 2.08879 0.00000 0.00000 0.00000 0.00000 2.08879 A35 2.13195 0.00000 0.00000 -0.00000 -0.00000 2.13195 A36 2.08780 0.00000 0.00000 0.00000 0.00000 2.08780 A37 2.05453 -0.00000 0.00000 -0.00000 -0.00000 2.05453 A38 2.14004 -0.00000 0.00000 -0.00000 -0.00000 2.14004 A39 2.05210 -0.00000 0.00000 -0.00000 -0.00000 2.05210 A40 2.03362 0.00000 0.00000 -0.00000 -0.00000 2.03362 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.16342 0.00000 0.00000 0.00000 0.00000 2.16342 A43 2.22609 -0.00000 0.00000 -0.00000 -0.00000 2.22609 A44 2.04278 0.00000 0.00000 -0.00000 -0.00000 2.04278 A45 2.01429 0.00000 0.00000 0.00000 0.00000 2.01429 A46 1.96825 0.00000 0.00000 -0.00000 -0.00000 1.96825 A47 2.19335 0.00000 0.00000 0.00000 0.00000 2.19335 A48 2.12024 -0.00000 0.00000 0.00000 0.00000 2.12024 A49 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A50 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10017 A51 2.22961 0.00000 0.00000 0.00000 0.00000 2.22961 A52 1.99306 -0.00000 0.00000 -0.00000 -0.00000 1.99306 A53 2.10157 -0.00000 0.00000 -0.00000 -0.00000 2.10157 A54 2.18851 0.00000 0.00000 0.00000 0.00000 2.18851 A55 2.12087 0.00000 0.00000 0.00000 0.00000 2.12087 A56 2.07865 -0.00000 0.00000 -0.00000 -0.00000 2.07865 A57 2.08366 -0.00000 0.00000 -0.00000 -0.00000 2.08366 A58 2.10324 0.00000 0.00000 0.00000 0.00000 2.10324 A59 2.10828 0.00000 0.00000 0.00000 0.00000 2.10828 A60 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07165 A61 2.08848 0.00000 0.00000 0.00000 0.00000 2.08848 A62 2.09983 0.00000 0.00000 -0.00000 -0.00000 2.09983 A63 2.09488 -0.00000 0.00000 0.00000 0.00000 2.09488 A64 2.09907 -0.00000 0.00000 -0.00000 -0.00000 2.09907 A65 2.09150 0.00000 0.00000 0.00000 0.00000 2.09150 A66 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A67 2.08761 -0.00000 0.00000 0.00000 0.00000 2.08761 A68 2.09416 0.00000 0.00000 -0.00000 -0.00000 2.09416 A69 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A70 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A71 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A73 3.14200 0.00000 0.00000 -0.00000 -0.00000 3.14200 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00594 0.00000 0.00000 0.00000 0.00000 -0.00594 D2 3.08046 0.00000 0.00000 0.00000 0.00000 3.08046 D3 0.00231 -0.00000 0.00000 0.00000 0.00000 0.00231 D4 3.13792 -0.00000 0.00000 0.00001 0.00001 3.13793 D5 -2.84931 -0.00000 0.00000 -0.00000 -0.00000 -2.84932 D6 -0.76889 0.00000 0.00000 -0.00000 -0.00000 -0.76889 D7 1.31659 -0.00000 0.00000 -0.00000 -0.00000 1.31659 D8 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00314 D9 3.13666 0.00000 0.00000 0.00000 0.00000 3.13666 D10 -0.01124 0.00000 0.00000 0.00000 0.00000 -0.01124 D11 3.13337 0.00000 0.00000 0.00000 0.00000 3.13337 D12 -0.01275 -0.00000 0.00000 -0.00000 -0.00000 -0.01275 D13 -3.04142 -0.00000 0.00000 0.00000 0.00000 -3.04142 D14 0.00595 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12773 -0.00000 0.00000 -0.00000 -0.00000 -3.12773 D16 0.01589 -0.00000 0.00000 -0.00000 -0.00000 0.01588 D17 -3.12856 -0.00000 0.00000 -0.00000 -0.00000 -3.12856 D18 3.03233 -0.00000 0.00000 -0.00000 -0.00000 3.03232 D19 -0.11212 -0.00000 0.00000 -0.00000 -0.00000 -0.11212 D20 1.76021 -0.00000 0.00000 -0.00000 -0.00000 1.76021 D21 -0.34728 -0.00000 0.00000 -0.00000 -0.00000 -0.34729 D22 -2.43999 -0.00000 0.00000 -0.00000 -0.00000 -2.43999 D23 -1.24429 -0.00000 0.00000 -0.00000 -0.00000 -1.24429 D24 2.93140 -0.00000 0.00000 -0.00000 -0.00000 2.93140 D25 0.83870 -0.00000 0.00000 -0.00000 -0.00000 0.83869 D26 0.00804 -0.00000 0.00000 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D45 0.10711 -0.00000 0.00000 -0.00000 -0.00000 0.10710 D46 -3.02570 -0.00000 0.00000 -0.00000 -0.00000 -3.02571 D47 -1.94156 -0.00000 0.00000 -0.00000 -0.00000 -1.94156 D48 1.20882 -0.00000 0.00000 -0.00000 -0.00000 1.20882 D49 2.24751 -0.00000 0.00000 -0.00000 -0.00000 2.24751 D50 -0.88530 -0.00000 0.00000 -0.00000 -0.00000 -0.88530 D51 -3.08673 -0.00000 0.00000 -0.00000 -0.00000 -3.08673 D52 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D53 -0.02846 -0.00000 0.00000 0.00000 0.00000 -0.02846 D54 3.05321 0.00000 0.00000 0.00000 0.00000 3.05321 D55 0.03888 0.00000 0.00000 0.00000 0.00000 0.03888 D56 3.13427 0.00000 0.00000 0.00000 0.00000 3.13427 D57 -3.01772 0.00000 0.00000 0.00000 0.00000 -3.01772 D58 0.07767 -0.00000 0.00000 0.00000 0.00000 0.07767 D59 3.13592 0.00000 0.00000 0.00000 0.00000 3.13592 D60 -0.05089 0.00000 0.00000 -0.00000 -0.00000 -0.05089 D61 0.05206 -0.00000 0.00000 0.00000 0.00000 0.05206 D62 -3.13475 -0.00000 0.00000 -0.00000 -0.00000 -3.13475 D63 -3.10158 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0.00000 -0.00007 -0.00007 0.06306 D82 -3.07741 -0.00000 0.00000 -0.00007 -0.00007 -3.07748 D83 -3.13849 0.00000 0.00000 0.00000 0.00000 -3.13849 D84 0.00762 -0.00000 0.00000 -0.00000 -0.00000 0.00762 D85 0.00205 0.00000 0.00000 -0.00000 -0.00000 0.00205 D86 -3.13503 -0.00000 0.00000 -0.00001 -0.00001 -3.13504 D87 3.13865 0.00000 0.00000 -0.00000 -0.00000 3.13865 D88 -0.00152 -0.00000 0.00000 -0.00000 -0.00000 -0.00152 D89 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D90 3.14110 -0.00000 0.00000 0.00000 0.00000 3.14110 D91 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13654 0.00000 0.00000 0.00001 0.00001 3.13655 D94 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00379 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14090 0.00000 0.00000 -0.00000 -0.00000 3.14090 D97 3.13939 0.00000 0.00000 0.00000 0.00000 3.13939 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00193 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D106 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000269 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-9.858793D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233002 5.345030 7.761935 2 9 0 -0.190512 7.364940 1.404126 3 9 0 2.984912 10.101591 4.850505 4 8 0 2.750464 5.900376 5.089310 5 1 0 1.807525 5.708599 5.015881 6 7 0 4.881590 6.221715 1.538577 7 7 0 4.823718 8.230836 2.567273 8 7 0 4.701907 7.230234 3.467401 9 7 0 1.897492 7.717778 8.766772 10 7 0 -0.126131 9.166922 15.928866 11 6 0 4.932420 7.573727 1.431007 12 6 0 4.726904 6.044487 2.835253 13 6 0 4.432870 7.515273 4.852066 14 6 0 2.936215 7.293473 5.171724 15 6 0 2.054723 8.057727 4.143425 16 6 0 1.276308 7.346425 3.231461 17 6 0 0.556274 8.057433 2.289052 18 6 0 0.540315 9.448875 2.264299 19 6 0 1.343748 10.158556 3.141666 20 6 0 2.091763 9.443496 4.033642 21 6 0 2.580971 7.822247 6.499324 22 6 0 2.227457 7.106035 7.620357 23 6 0 1.797242 5.503446 9.373221 24 6 0 1.660105 6.849269 9.749259 25 6 0 1.279791 7.324116 11.084756 26 6 0 1.086419 6.437878 12.147337 27 6 0 0.724746 6.907746 13.396080 28 6 0 0.552444 8.280027 13.595318 29 6 0 0.745454 9.175297 12.538758 30 6 0 1.106558 8.695447 11.294976 31 6 0 0.178038 8.769365 14.883565 32 1 0 5.059799 8.087041 0.492426 33 1 0 4.632999 5.108158 3.356886 34 1 0 1.257852 6.267780 3.199763 35 1 0 -0.142564 9.934009 1.572896 36 1 0 2.587619 8.896364 6.618275 37 1 0 1.651105 4.629204 9.985860 38 1 0 1.219999 5.374652 12.011947 39 1 0 0.576671 6.220008 14.215255 40 1 0 0.611406 10.235041 12.697906 41 1 0 1.257410 9.376964 10.471305 42 1 0 4.710496 8.546202 5.035049 43 1 0 5.017474 6.852217 5.486241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097548 0.000000 3 F 5.627315 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802503 4.447515 4.551040 0.965040 0.000000 6 N 6.820100 5.201082 5.442398 4.153633 4.669562 7 N 6.482607 5.219692 3.477655 4.011247 4.631931 8 N 5.300236 5.311404 3.620186 2.864829 3.618095 9 N 2.598499 7.661123 4.711921 4.189777 4.256062 10 N 9.320469 14.636234 11.544795 11.680800 11.610007 11 C 7.234265 5.127255 4.677162 4.576485 5.108326 12 C 5.566056 5.288923 4.853439 3.001310 3.659335 13 C 4.244609 5.769449 2.964056 2.344071 3.191134 14 C 3.316644 4.896562 2.826851 1.407840 1.951935 15 C 4.525938 3.608988 2.354272 2.456200 2.518072 16 C 5.044406 2.343300 3.623751 2.777732 2.479681 17 C 6.334113 1.349196 4.078959 4.160386 3.810281 18 C 7.066168 2.369977 3.618087 5.045522 4.813179 19 C 6.731099 3.630053 2.369978 4.889199 4.850761 20 C 5.542341 4.055062 1.377705 3.755267 3.872343 21 C 2.802119 5.818185 2.842039 2.389656 2.695612 22 C 1.766696 6.674962 4.149599 2.851902 2.985375 23 C 1.676672 8.421568 6.558084 4.406595 4.362179 24 C 2.557422 8.563407 6.027480 4.878976 4.871111 25 C 3.983282 9.791733 7.034749 6.335241 6.302352 26 C 4.662695 10.858479 8.382770 7.271430 7.204824 27 C 6.038255 12.035517 9.398716 8.609341 8.534524 28 C 6.742912 12.248042 9.257794 9.101989 9.044015 29 C 6.300936 11.319605 8.061168 8.380898 8.351027 30 C 4.997655 10.063873 6.858328 7.001795 6.988537 31 C 8.164960 13.557415 10.503126 10.525013 10.459192 32 H 8.267717 5.377582 5.230336 5.589801 6.057715 33 H 5.022006 5.672089 5.466395 2.678216 3.331080 34 H 4.755607 2.554570 4.517278 2.435830 1.978158 35 H 8.062645 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103328 2.176103 3.367521 3.652130 37 H 2.407666 9.193582 7.622200 5.176936 5.088246 38 H 4.369172 10.884698 8.760430 7.109262 7.028631 39 H 6.719700 12.885047 10.419446 9.386714 9.295430 40 H 7.134816 11.680326 8.199576 9.014190 8.996270 41 H 4.954691 9.399917 5.924756 6.578886 6.597057 42 H 4.880715 6.212798 2.330436 3.293185 4.059507 43 H 3.899189 6.636991 3.885087 2.490560 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961774 6.874577 6.015461 0.000000 10 N 15.518761 14.279686 13.503660 7.582260 0.000000 11 C 1.357237 1.317083 2.077985 7.940087 15.437458 12 C 1.317841 2.204837 1.343961 6.781474 14.308887 13 C 3.585227 2.425917 1.439071 4.668412 12.091647 14 C 4.258275 3.350296 2.454870 3.766078 11.340365 15 C 4.259971 3.190856 2.854705 4.638493 12.036737 16 C 4.138706 3.715837 3.435680 5.582422 12.903687 17 C 4.758301 4.280018 4.388512 6.623827 13.701867 18 C 5.457830 4.463514 4.867102 6.864458 13.683714 19 C 5.530365 4.019481 4.467484 6.156772 12.909546 20 C 4.938457 3.329318 3.468719 5.041663 12.103384 21 C 5.697680 4.545095 3.747187 2.370522 9.902162 22 C 6.694362 5.791321 4.835842 1.340661 8.877948 23 C 8.450489 7.932160 6.804234 2.298064 7.752219 24 C 8.842347 7.968570 6.989953 1.332645 6.837375 25 C 10.262445 9.269794 8.351275 2.430962 5.370098 26 C 11.269243 10.438378 9.436147 3.704619 4.818498 27 C 12.583735 11.653978 10.700490 4.843757 3.498982 28 C 12.974713 11.826411 10.995219 5.043822 2.586985 29 C 12.117560 10.814563 10.085947 4.204692 3.500366 30 C 10.749769 9.497681 8.737524 2.823691 4.818168 31 C 14.377156 13.174346 12.375909 6.440304 1.158976 32 H 2.146073 2.093179 3.116517 8.865739 16.320039 33 H 2.146638 3.226606 2.126069 6.599998 14.041993 34 H 3.986620 4.119349 3.586010 5.788196 13.128233 35 H 6.246953 5.343551 5.862461 7.799061 14.376459 36 H 6.182182 4.674792 4.144178 2.545856 9.701791 37 H 9.183066 8.835873 7.652650 3.329590 7.685621 38 H 11.127275 10.504592 9.411490 4.059606 5.615660 39 H 13.387699 12.560108 11.556578 5.802917 3.480617 40 H 12.604439 11.153033 10.533912 4.841947 3.481945 41 H 10.143170 8.746764 8.094917 2.463339 5.634118 42 H 4.202122 2.490420 2.046795 4.746054 11.935389 43 H 4.000006 3.233961 2.078026 4.609269 11.868570 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513405 0.000000 14 C 4.249275 3.197754 1.546399 0.000000 15 C 3.984044 3.592354 2.540081 1.555157 0.000000 16 C 4.081722 3.709264 3.552288 2.553961 1.394116 17 C 4.485629 4.663094 4.678778 3.815436 2.384124 18 C 4.847798 5.426175 5.058393 4.340417 2.785649 19 C 4.741968 5.335279 4.410792 3.855618 2.433616 20 C 4.282414 4.464680 3.141439 2.575060 1.390604 21 C 5.592755 4.603355 2.497443 1.472522 2.425416 22 C 6.770790 5.501940 3.562970 2.556026 3.608962 23 C 8.786021 7.184754 5.606677 4.706807 5.825926 24 C 8.968066 7.606341 5.666947 4.772798 5.748171 25 C 10.324672 9.031851 6.987479 6.140734 7.022875 26 C 11.442097 10.006138 8.098178 7.267252 8.223389 27 C 12.700828 11.326675 9.333780 8.525222 9.418222 28 C 12.948108 11.755967 9.596198 8.809801 9.573115 29 C 11.978223 10.945864 8.685502 7.912893 8.569992 30 C 10.639237 9.576086 7.346309 6.542736 7.242264 31 C 14.317995 13.163547 10.968469 10.203217 10.926068 32 H 1.077335 3.125969 4.441443 5.199537 4.728756 33 H 3.142880 1.075933 2.840743 3.308824 3.995762 34 H 4.282108 3.495290 3.790393 2.785244 2.174722 35 H 5.598797 6.358746 6.126812 5.422442 3.867315 36 H 5.844245 5.198172 2.903766 2.187073 2.666865 37 H 9.624071 7.911684 6.513328 5.650286 6.786141 38 H 11.426911 9.846765 8.134414 7.308620 8.355196 39 H 13.573580 12.114441 10.208687 9.407721 10.344254 40 H 12.357053 11.479111 9.141003 8.408387 8.944440 41 H 9.923927 9.025081 6.717535 5.936739 6.512922 42 H 3.739528 3.331358 1.083224 2.176254 2.843718 43 H 4.119797 2.786502 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550701 4.677723 4.974498 4.273514 2.991214 22 C 4.497207 5.667523 6.084628 5.491584 4.283300 23 C 6.433441 7.632058 8.226971 7.791533 6.642428 24 C 6.547989 7.637591 8.002282 7.396739 6.291632 25 C 7.853327 8.855825 9.102850 8.433909 7.407380 26 C 8.964059 10.004488 10.345954 9.747398 8.710712 27 C 10.189020 11.167642 11.419628 10.775154 9.795612 28 C 10.430970 11.308458 11.391152 10.650534 9.754426 29 C 9.500124 10.312220 10.280148 9.467317 8.615189 30 C 8.177344 9.045250 9.079725 8.286942 7.365948 31 C 11.789931 12.620287 12.642739 11.881116 11.038008 32 H 4.729231 4.848760 5.041811 5.011854 4.815539 33 H 4.036452 5.143751 6.065116 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948715 4.855135 4.842915 3.902198 2.688039 37 H 7.290107 8.496602 9.169819 8.804044 7.668148 38 H 8.999333 10.108043 10.586686 10.078836 8.998268 39 H 11.063545 12.066932 12.379509 11.778155 10.786641 40 H 9.919666 10.634343 10.463425 9.584566 8.825388 41 H 7.519227 8.317572 8.238588 7.371699 6.491847 42 H 4.060300 5.003694 5.087464 4.185640 2.943759 43 H 4.395974 5.619329 6.096597 5.470390 4.169479 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515219 2.218117 1.404084 0.000000 25 C 4.792430 3.598290 2.551852 1.467539 0.000000 26 C 6.004183 4.716137 3.012333 2.499827 1.397100 27 C 7.200495 5.971302 4.393825 3.765318 2.413226 28 C 7.394432 6.315386 5.204328 4.250430 2.783114 29 C 6.455589 5.537946 4.960783 3.745437 2.413816 30 C 5.092608 4.157580 3.789335 2.470634 1.398124 31 C 8.773062 7.727935 6.606961 5.678414 4.211123 32 H 6.503654 7.732524 9.807536 9.938760 11.272442 33 H 4.631632 5.287280 6.662887 7.261681 8.710594 34 H 3.879963 4.602657 6.243936 6.587552 7.955466 35 H 6.012227 7.084223 9.178116 8.922901 9.965446 36 H 1.080704 2.083065 4.441433 3.854082 4.912416 37 H 4.818309 3.473108 1.077488 2.232655 2.933939 38 H 6.183202 4.826876 2.704195 2.736411 2.159554 39 H 8.131419 6.855860 5.044655 4.638417 3.393149 40 H 6.937087 6.179305 5.903196 4.610612 3.394477 41 H 4.466048 3.771739 4.062185 2.659465 2.142663 42 H 2.683857 3.863079 6.046913 5.865854 7.061316 43 H 2.811377 3.521799 5.224720 5.426349 6.748061 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785012 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423543 13.663371 13.857823 12.841806 11.519260 33 H 9.571751 10.922380 11.468966 10.768538 9.397750 34 H 8.950832 10.230281 10.611989 9.794541 8.452747 35 H 11.205005 12.235121 12.155548 11.027890 9.879939 36 H 6.234443 7.305036 7.293898 6.206730 4.909730 37 H 2.874396 4.204700 5.250120 5.291923 4.306350 38 H 1.080104 2.124024 3.375485 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387705 3.864593 3.385219 2.139423 1.079656 42 H 8.256125 9.406253 9.520423 8.510169 7.224772 43 H 7.745649 8.999787 9.366551 8.566496 7.241144 31 32 33 34 35 31 C 0.000000 32 H 15.211904 0.000000 33 H 12.888578 4.154640 0.000000 34 H 11.997298 5.009410 3.572258 0.000000 35 H 13.365369 5.625236 7.019790 4.248423 0.000000 36 H 8.610298 6.655276 5.400995 4.512644 5.829790 37 H 6.580150 10.663072 7.284531 6.992188 10.106244 38 H 4.566831 12.441884 9.307507 8.857409 11.472494 39 H 2.665477 14.556794 11.644492 11.036637 13.196225 40 H 2.667042 13.167226 11.389153 10.313669 11.154593 41 H 4.582822 10.756397 8.957246 7.908372 9.025071 42 H 10.843719 4.579112 3.826537 4.525509 6.120842 43 H 10.742686 5.144391 2.779158 4.438953 7.172008 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585176 2.201494 0.000000 39 H 8.301861 4.644658 2.446030 0.000000 40 H 6.531416 6.313602 4.946140 4.292323 0.000000 41 H 4.104421 4.788724 4.288762 4.944385 2.472119 42 H 2.671296 7.015217 8.421366 10.333241 8.852915 43 H 3.371087 6.043244 7.693430 9.814077 9.103024 41 42 43 41 H 0.000000 42 H 6.493600 0.000000 43 H 6.735227 1.779717 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): 0.3356619 0.0584122 0.0556087 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 2821.9893048249 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 = 2821.9541147000 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= 0.000066 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 1994 771. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1127. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 2438 2413. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.67D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001177 -0.000000245 -0.000000585 2 9 -0.000001737 0.000002896 0.000000628 3 9 0.000000996 -0.000000048 0.000000360 4 8 -0.000001601 0.000000063 -0.000000587 5 1 -0.000001771 0.000000712 -0.000000373 6 7 -0.000002392 -0.000000429 -0.000001124 7 7 -0.000000818 -0.000000630 -0.000000606 8 7 -0.000001225 -0.000000806 -0.000000842 9 7 0.000000643 -0.000000278 0.000000105 10 7 0.000003637 -0.000000760 0.000001056 11 6 -0.000001644 -0.000000425 -0.000000807 12 6 -0.000002212 -0.000000644 -0.000001111 13 6 -0.000000646 -0.000000956 -0.000000658 14 6 -0.000000691 -0.000000101 -0.000000264 15 6 -0.000000515 0.000000815 0.000000129 16 6 -0.000001251 0.000001479 0.000000171 17 6 -0.000001028 0.000002191 0.000000587 18 6 -0.000000130 0.000002217 0.000000946 19 6 0.000000585 0.000001370 0.000000904 20 6 0.000000394 0.000000835 0.000000476 21 6 0.000000034 -0.000000182 -0.000000091 22 6 -0.000000108 -0.000000208 -0.000000162 23 6 -0.000000686 -0.000000376 -0.000000389 24 6 0.000000326 -0.000000392 -0.000000014 25 6 0.000001056 -0.000000465 0.000000200 26 6 0.000000780 -0.000000601 0.000000028 27 6 0.000001458 -0.000000667 0.000000247 28 6 0.000002388 -0.000000624 0.000000618 29 6 0.000002636 -0.000000488 0.000000810 30 6 0.000001978 -0.000000409 0.000000585 31 6 0.000003067 -0.000000692 0.000000874 32 1 -0.000001533 -0.000000279 -0.000000718 33 1 -0.000002639 -0.000000716 -0.000001332 34 1 -0.000001932 0.000001508 -0.000000069 35 1 -0.000000035 0.000002822 0.000001245 36 1 0.000000770 -0.000000193 0.000000205 37 1 -0.000001026 -0.000000437 -0.000000567 38 1 0.000000067 -0.000000668 -0.000000288 39 1 0.000001239 -0.000000788 0.000000125 40 1 0.000003380 -0.000000438 0.000001106 41 1 0.000002176 -0.000000298 0.000000699 42 1 0.000000072 -0.000001174 -0.000000500 43 1 -0.000000888 -0.000001490 -0.000001015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003637 RMS 0.000001160 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 0.000000020 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= -9.09D-12 DEPred=-9.86D-12 R= 9.23D-01 Trust test= 9.23D-01 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00089 0.00346 0.00512 0.00618 0.00961 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01973 0.02088 0.02119 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02326 0.02383 0.02478 0.02504 0.02517 Eigenvalues --- 0.02724 0.02939 0.03939 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07141 0.07338 Eigenvalues --- 0.07947 0.08365 0.09125 0.11870 0.12707 Eigenvalues --- 0.14211 0.15808 0.15870 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16099 Eigenvalues --- 0.16142 0.16756 0.20178 0.21427 0.22088 Eigenvalues --- 0.22718 0.23006 0.23188 0.23739 0.23818 Eigenvalues --- 0.24025 0.24399 0.24804 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33117 0.34248 0.34730 Eigenvalues --- 0.34949 0.35365 0.35519 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38014 0.40979 Eigenvalues --- 0.41089 0.41391 0.42084 0.42497 0.42970 Eigenvalues --- 0.44026 0.45216 0.45580 0.46210 0.46382 Eigenvalues --- 0.46631 0.47178 0.47474 0.47844 0.49753 Eigenvalues --- 0.50297 0.52079 0.52447 0.52611 0.53458 Eigenvalues --- 0.53977 0.54752 0.55082 0.57035 0.57640 Eigenvalues --- 0.60902 0.67164 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-8.99392611D-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: 0.47030 0.52970 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002306 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 3.33857 0.00000 0.00000 0.00000 0.00000 3.33857 R2 3.16845 0.00000 0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 -0.00000 0.00000 -0.00000 0.00000 2.54961 R4 2.60348 -0.00000 -0.00000 0.00000 -0.00000 2.60348 R5 1.82366 0.00000 0.00000 0.00000 0.00000 1.82366 R6 2.66043 -0.00000 0.00000 0.00000 0.00000 2.66043 R7 2.56481 0.00000 -0.00000 0.00000 -0.00000 2.56481 R8 2.49036 0.00000 0.00000 -0.00000 0.00000 2.49036 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48893 0.00000 0.00000 -0.00000 0.00000 2.48893 R11 2.53972 -0.00000 -0.00000 0.00000 -0.00000 2.53972 R12 2.71945 0.00000 0.00000 -0.00000 0.00000 2.71945 R13 2.53348 0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.51833 0.00000 -0.00000 -0.00000 -0.00000 2.51833 R15 2.19015 -0.00000 -0.00000 -0.00000 -0.00000 2.19015 R16 2.03587 0.00000 0.00000 -0.00000 0.00000 2.03587 R17 2.03322 0.00000 -0.00000 0.00000 -0.00000 2.03322 R18 2.92227 -0.00000 0.00000 0.00000 0.00000 2.92227 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05588 -0.00000 0.00000 0.00000 0.00000 2.05588 R21 2.93882 0.00000 0.00000 -0.00000 0.00000 2.93882 R22 2.78266 -0.00000 -0.00000 0.00000 -0.00000 2.78266 R23 2.63450 0.00000 -0.00000 0.00000 -0.00000 2.63450 R24 2.62786 -0.00000 -0.00000 0.00000 -0.00000 2.62786 R25 2.61310 -0.00000 0.00000 0.00000 0.00000 2.61310 R26 2.03952 -0.00000 -0.00000 0.00000 -0.00000 2.03952 R27 2.63003 -0.00000 -0.00000 -0.00000 -0.00000 2.63003 R28 2.61775 -0.00000 -0.00000 -0.00000 -0.00000 2.61775 R29 2.05252 0.00000 0.00000 -0.00000 0.00000 2.05252 R30 2.58171 -0.00000 -0.00000 0.00000 -0.00000 2.58171 R31 2.60113 0.00000 -0.00000 0.00000 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0.07767 D59 3.13592 -0.00000 -0.00000 -0.00000 -0.00000 3.13592 D60 -0.05089 -0.00000 0.00000 0.00000 0.00000 -0.05089 D61 0.05206 0.00000 -0.00000 -0.00000 -0.00000 0.05206 D62 -3.13475 0.00000 0.00000 -0.00000 0.00000 -3.13475 D63 -3.10158 0.00000 0.00000 -0.00000 0.00000 -3.10158 D64 0.08206 0.00000 -0.00000 0.00000 -0.00000 0.08206 D65 0.08592 0.00000 -0.00000 -0.00000 -0.00000 0.08592 D66 -3.01363 -0.00000 -0.00000 0.00000 -0.00000 -3.01363 D67 -0.03782 0.00000 0.00000 0.00000 0.00000 -0.03782 D68 3.05958 0.00000 0.00000 -0.00000 0.00000 3.05958 D69 3.05048 -0.00000 0.00000 -0.00000 0.00000 3.05048 D70 -0.04363 -0.00000 0.00000 0.00000 0.00000 -0.04363 D71 0.08518 0.00000 -0.00000 -0.00000 -0.00000 0.08518 D72 -3.11610 -0.00000 -0.00000 -0.00000 -0.00000 -3.11610 D73 -3.06508 0.00000 -0.00000 -0.00000 -0.00000 -3.06508 D74 0.01683 0.00000 -0.00000 -0.00000 -0.00000 0.01683 D75 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D76 3.13365 0.00000 -0.00000 0.00000 -0.00000 3.13365 D77 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-8.997965D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232988 5.345030 7.761932 2 9 0 -0.190506 7.364957 1.404118 3 9 0 2.984921 10.101591 4.850508 4 8 0 2.750453 5.900376 5.089308 5 1 0 1.807513 5.708604 5.015877 6 7 0 4.881589 6.221706 1.538581 7 7 0 4.823725 8.230827 2.567277 8 7 0 4.701906 7.230225 3.467404 9 7 0 1.897488 7.717778 8.766771 10 7 0 -0.126121 9.166919 15.928871 11 6 0 4.932427 7.573718 1.431012 12 6 0 4.726899 6.044479 2.835256 13 6 0 4.432866 7.515265 4.852069 14 6 0 2.936210 7.293472 5.171724 15 6 0 2.054724 8.057731 4.143423 16 6 0 1.276309 7.346434 3.231456 17 6 0 0.556280 8.057446 2.289046 18 6 0 0.540327 9.448888 2.264294 19 6 0 1.343761 10.158564 3.141664 20 6 0 2.091771 9.443500 4.033641 21 6 0 2.580966 7.822247 6.499323 22 6 0 2.227450 7.106036 7.620355 23 6 0 1.797229 5.503446 9.373219 24 6 0 1.660099 6.849269 9.749259 25 6 0 1.279789 7.324117 11.084756 26 6 0 1.086458 6.437881 12.147347 27 6 0 0.724788 6.907748 13.396091 28 6 0 0.552448 8.280026 13.595321 29 6 0 0.745417 9.175293 12.538751 30 6 0 1.106518 8.695444 11.294968 31 6 0 0.178046 8.769363 14.883568 32 1 0 5.059811 8.087031 0.492431 33 1 0 4.632986 5.108150 3.356888 34 1 0 1.257847 6.267788 3.199757 35 1 0 -0.142547 9.934026 1.572889 36 1 0 2.587619 8.896363 6.618275 37 1 0 1.651086 4.629205 9.985857 38 1 0 1.220072 5.374658 12.011964 39 1 0 0.576747 6.220012 14.215274 40 1 0 0.611339 10.235034 12.697892 41 1 0 1.257338 9.376958 10.471289 42 1 0 4.710497 8.546193 5.035053 43 1 0 5.017466 6.852207 5.486245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097551 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802505 4.447515 4.551040 0.965040 0.000000 6 N 6.820099 5.201082 5.442400 4.153633 4.669561 7 N 6.482607 5.219692 3.477657 4.011247 4.631931 8 N 5.300235 5.311403 3.620187 2.864829 3.618095 9 N 2.598499 7.661127 4.711920 4.189777 4.256065 10 N 9.320468 14.636245 11.544796 11.680800 11.610010 11 C 7.234264 5.127255 4.677165 4.576486 5.108326 12 C 5.566054 5.288922 4.853440 3.001309 3.659335 13 C 4.244608 5.769448 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407840 1.951935 15 C 4.525940 3.608988 2.354272 2.456200 2.518072 16 C 5.044409 2.343300 3.623751 2.777732 2.479681 17 C 6.334116 1.349196 4.078959 4.160386 3.810282 18 C 7.066171 2.369977 3.618088 5.045523 4.813179 19 C 6.731100 3.630053 2.369978 4.889199 4.850761 20 C 5.542342 4.055062 1.377704 3.755267 3.872343 21 C 2.802119 5.818187 2.842038 2.389656 2.695613 22 C 1.766696 6.674966 4.149599 2.851902 2.985376 23 C 1.676672 8.421573 6.558084 4.406595 4.362182 24 C 2.557422 8.563414 6.027479 4.878976 4.871114 25 C 3.983282 9.791741 7.034749 6.335241 6.302354 26 C 4.662694 10.858503 8.382767 7.271430 7.204834 27 C 6.038254 12.035541 9.398714 8.609341 8.534532 28 C 6.742911 12.248052 9.257796 9.101989 9.044018 29 C 6.300935 11.319599 8.061172 8.380897 8.351025 30 C 4.997655 10.063865 6.858331 7.001795 6.988533 31 C 8.164959 13.557425 10.503128 10.525013 10.459194 32 H 8.267717 5.377583 5.230339 5.589801 6.057716 33 H 5.022003 5.672087 5.466395 2.678215 3.331079 34 H 4.755609 2.554570 4.517278 2.435830 1.978158 35 H 8.062648 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103329 2.176103 3.367520 3.652130 37 H 2.407666 9.193588 7.622200 5.176936 5.088249 38 H 4.369171 10.884734 8.760425 7.109262 7.028645 39 H 6.719699 12.885080 10.419443 9.386715 9.295441 40 H 7.134815 11.680310 8.199582 9.014190 8.996264 41 H 4.954690 9.399893 5.924762 6.578885 6.597047 42 H 4.880714 6.212797 2.330436 3.293185 4.059507 43 H 3.899187 6.636991 3.885086 2.490561 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961773 6.874577 6.015460 0.000000 10 N 15.518759 14.279686 13.503658 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781472 14.308885 13 C 3.585227 2.425917 1.439071 4.668410 12.091645 14 C 4.258276 3.350297 2.454870 3.766078 11.340365 15 C 4.259972 3.190857 2.854705 4.638495 12.036742 16 C 4.138706 3.715838 3.435679 5.582425 12.903694 17 C 4.758302 4.280018 4.388512 6.623831 13.701877 18 C 5.457831 4.463515 4.867101 6.864462 13.683724 19 C 5.530367 4.019482 4.467484 6.156775 12.909553 20 C 4.938458 3.329320 3.468720 5.041665 12.103389 21 C 5.697680 4.545096 3.747187 2.370522 9.902163 22 C 6.694362 5.791321 4.835841 1.340661 8.877948 23 C 8.450487 7.932158 6.804232 2.298064 7.752218 24 C 8.842345 7.968569 6.989951 1.332645 6.837375 25 C 10.262443 9.269793 8.351273 2.430962 5.370098 26 C 11.269235 10.438369 9.436137 3.704618 4.818498 27 C 12.583728 11.653971 10.700481 4.843757 3.498982 28 C 12.974711 11.826410 10.995216 5.043823 2.586985 29 C 12.117563 10.814569 10.085952 4.204694 3.500366 30 C 10.749773 9.497688 8.737530 2.823693 4.818168 31 C 14.377155 13.174346 12.375907 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865740 16.320040 33 H 2.146638 3.226606 2.126069 6.599996 14.041989 34 H 3.986620 4.119349 3.586009 5.788200 13.128239 35 H 6.246954 5.343552 5.862461 7.799066 14.376471 36 H 6.182183 4.674793 4.144178 2.545855 9.701793 37 H 9.183065 8.835873 7.652649 3.329590 7.685618 38 H 11.127262 10.504577 9.411472 4.059604 5.615660 39 H 13.387689 12.560097 11.556564 5.802917 3.480617 40 H 12.604447 11.153045 10.533923 4.841949 3.481945 41 H 10.143179 8.746778 8.094931 2.463341 5.634118 42 H 4.202122 2.490420 2.046795 4.746052 11.935386 43 H 4.000006 3.233961 2.078026 4.609266 11.868565 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249276 3.197754 1.546399 0.000000 15 C 3.984046 3.592354 2.540080 1.555157 0.000000 16 C 4.081722 3.709263 3.552287 2.553961 1.394116 17 C 4.485629 4.663093 4.678778 3.815436 2.384124 18 C 4.847799 5.426175 5.058392 4.340417 2.785649 19 C 4.741970 5.335279 4.410792 3.855618 2.433616 20 C 4.282416 4.464681 3.141439 2.575060 1.390604 21 C 5.592756 4.603355 2.497442 1.472522 2.425417 22 C 6.770790 5.501938 3.562968 2.556026 3.608963 23 C 8.786020 7.184751 5.606675 4.706807 5.825928 24 C 8.968065 7.606338 5.666944 4.772798 5.748173 25 C 10.324672 9.031849 6.987476 6.140734 7.022878 26 C 11.442091 10.006128 8.098166 7.267251 8.223396 27 C 12.700822 11.326666 9.333769 8.525221 9.418230 28 C 12.948108 11.755965 9.596195 8.809801 9.573119 29 C 11.978229 10.945867 8.685508 7.912895 8.569991 30 C 10.639242 9.576090 7.346316 6.542738 7.242262 31 C 14.317995 13.163544 10.968466 10.203218 10.926072 32 H 1.077335 3.125969 4.441443 5.199538 4.728758 33 H 3.142880 1.075933 2.840743 3.308823 3.995761 34 H 4.282108 3.495289 3.790393 2.785244 2.174722 35 H 5.598798 6.358745 6.126812 5.422442 3.867315 36 H 5.844246 5.198172 2.903765 2.187073 2.666865 37 H 9.624071 7.911683 6.513327 5.650287 6.786144 38 H 11.426898 9.846749 8.134393 7.308616 8.355206 39 H 13.573571 12.114429 10.208670 9.407719 10.344264 40 H 12.357063 11.479119 9.141015 8.408390 8.944436 41 H 9.923939 9.025091 6.717552 5.936743 6.512915 42 H 3.739528 3.331358 1.083224 2.176254 2.843717 43 H 4.119797 2.786502 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550702 4.677724 4.974499 4.273515 2.991215 22 C 4.497210 5.667526 6.084631 5.491586 4.283301 23 C 6.433445 7.632062 8.226976 7.791536 6.642430 24 C 6.547993 7.637596 8.002287 7.396743 6.291634 25 C 7.853332 8.855831 9.102857 8.433913 7.407383 26 C 8.964073 10.004507 10.345972 9.747410 8.710719 27 C 10.189034 11.167661 11.419646 10.775166 9.795619 28 C 10.430976 11.308466 11.391161 10.650541 9.754430 29 C 9.500121 10.312216 10.280145 9.467316 8.615190 30 C 8.177339 9.045243 9.079720 8.286939 7.365947 31 C 11.789937 12.620296 12.642748 11.881123 11.038013 32 H 4.729232 4.848761 5.041814 5.011857 4.815541 33 H 4.036450 5.143750 6.065116 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948716 4.855135 4.842916 3.902199 2.688039 37 H 7.290111 8.496607 9.169823 8.804047 7.668150 38 H 8.999354 10.108071 10.586712 10.078853 8.998277 39 H 11.063564 12.066958 12.379535 11.778172 10.786650 40 H 9.919657 10.634331 10.463414 9.584560 8.825387 41 H 7.519213 8.317553 8.238570 7.371687 6.491842 42 H 4.060299 5.003693 5.087463 4.185639 2.943758 43 H 4.395974 5.619329 6.096596 5.470390 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792430 3.598290 2.551851 1.467538 0.000000 26 C 6.004181 4.716136 3.012332 2.499826 1.397100 27 C 7.200494 5.971301 4.393824 3.765318 2.413226 28 C 7.394432 6.315386 5.204327 4.250429 2.783114 29 C 6.455592 5.537947 4.960782 3.745437 2.413816 30 C 5.092610 4.157581 3.789334 2.470634 1.398124 31 C 8.773062 7.727935 6.606960 5.678414 4.211122 32 H 6.503656 7.732524 9.807535 9.938760 11.272442 33 H 4.631631 5.287278 6.662884 7.261677 8.710590 34 H 3.879964 4.602660 6.243940 6.587556 7.955471 35 H 6.012228 7.084226 9.178121 8.922907 9.965454 36 H 1.080704 2.083065 4.441432 3.854082 4.912416 37 H 4.818310 3.473108 1.077488 2.232654 2.933937 38 H 6.183198 4.826873 2.704195 2.736410 2.159553 39 H 8.131417 6.855859 5.044654 4.638417 3.393148 40 H 6.937091 6.179306 5.903195 4.610612 3.394477 41 H 4.466053 3.771741 4.062184 2.659465 2.142663 42 H 2.683857 3.863078 6.046911 5.865852 7.061313 43 H 2.811376 3.521796 5.224716 5.426344 6.748056 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423538 13.663366 13.857824 12.841812 11.519266 33 H 9.571740 10.922370 11.468962 10.768540 9.397753 34 H 8.950847 10.230295 10.611995 9.794538 8.452742 35 H 11.205027 12.235143 12.155558 11.027886 9.879932 36 H 6.234441 7.305034 7.293899 6.206734 4.909734 37 H 2.874395 4.204698 5.250117 5.291920 4.306347 38 H 1.080104 2.124025 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256111 9.406240 9.520421 8.510177 7.224782 43 H 7.745629 8.999769 9.366545 8.566503 7.241153 31 32 33 34 35 31 C 0.000000 32 H 15.211905 0.000000 33 H 12.888574 4.154640 0.000000 34 H 11.997304 5.009410 3.572256 0.000000 35 H 13.365381 5.625238 7.019789 4.248423 0.000000 36 H 8.610299 6.655277 5.400994 4.512645 5.829791 37 H 6.580146 10.663072 7.284528 6.992192 10.106249 38 H 4.566832 12.441873 9.307489 8.857432 11.472526 39 H 2.665477 14.556787 11.644478 11.036657 13.196256 40 H 2.667042 13.167236 11.389159 10.313660 11.154579 41 H 4.582822 10.756408 8.957255 7.908357 9.025049 42 H 10.843716 4.579111 3.826537 4.525509 6.120840 43 H 10.742680 5.144391 2.779158 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585171 2.201495 0.000000 39 H 8.301859 4.644657 2.446030 0.000000 40 H 6.531422 6.313598 4.946141 4.292323 0.000000 41 H 4.104428 4.788720 4.288762 4.944385 2.472119 42 H 2.671296 7.015216 8.421342 10.333222 8.852931 43 H 3.371087 6.043241 7.693398 9.814052 9.103040 41 42 43 41 H 0.000000 42 H 6.493623 0.000000 43 H 6.735250 1.779717 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): 0.3356620 0.0584122 0.0556087 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 2821.9891774040 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 = 2821.9539872807 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= -0.000035 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2874 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 2424 2201. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.52D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001205 -0.000000251 -0.000000570 2 9 -0.000001740 0.000002889 0.000000626 3 9 0.000001049 -0.000000002 0.000000405 4 8 -0.000001620 0.000000077 -0.000000588 5 1 -0.000001767 0.000000697 -0.000000365 6 7 -0.000002441 -0.000000419 -0.000001131 7 7 -0.000000844 -0.000000649 -0.000000607 8 7 -0.000001230 -0.000000781 -0.000000827 9 7 0.000000623 -0.000000284 0.000000093 10 7 0.000003633 -0.000000759 0.000001057 11 6 -0.000001597 -0.000000433 -0.000000807 12 6 -0.000002178 -0.000000641 -0.000001123 13 6 -0.000000646 -0.000000958 -0.000000680 14 6 -0.000000698 -0.000000051 -0.000000298 15 6 -0.000000494 0.000000726 0.000000155 16 6 -0.000001214 0.000001491 0.000000206 17 6 -0.000001035 0.000002201 0.000000581 18 6 -0.000000145 0.000002198 0.000000933 19 6 0.000000551 0.000001490 0.000000854 20 6 0.000000350 0.000000732 0.000000471 21 6 0.000000031 -0.000000172 -0.000000065 22 6 -0.000000107 -0.000000220 -0.000000133 23 6 -0.000000630 -0.000000386 -0.000000422 24 6 0.000000346 -0.000000380 -0.000000042 25 6 0.000001037 -0.000000461 0.000000193 26 6 0.000000767 -0.000000611 0.000000037 27 6 0.000001431 -0.000000662 0.000000253 28 6 0.000002381 -0.000000619 0.000000654 29 6 0.000002659 -0.000000490 0.000000821 30 6 0.000001991 -0.000000397 0.000000581 31 6 0.000003084 -0.000000708 0.000000838 32 1 -0.000001538 -0.000000279 -0.000000715 33 1 -0.000002633 -0.000000717 -0.000001331 34 1 -0.000001930 0.000001510 -0.000000066 35 1 -0.000000026 0.000002815 0.000001256 36 1 0.000000761 -0.000000205 0.000000203 37 1 -0.000001023 -0.000000433 -0.000000585 38 1 0.000000044 -0.000000660 -0.000000279 39 1 0.000001229 -0.000000788 0.000000114 40 1 0.000003393 -0.000000434 0.000001106 41 1 0.000002193 -0.000000299 0.000000707 42 1 0.000000077 -0.000001184 -0.000000500 43 1 -0.000000887 -0.000001493 -0.000001009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003633 RMS 0.000001160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000033 RMS 0.000000007 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= -2.18D-11 DEPred=-9.00D-12 R= 2.43D+00 Trust test= 2.43D+00 RLast= 7.58D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00089 0.00346 0.00512 0.00618 0.00961 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01973 0.02088 0.02119 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02326 0.02383 0.02478 0.02504 0.02517 Eigenvalues --- 0.02724 0.02939 0.03939 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07141 0.07338 Eigenvalues --- 0.07947 0.08365 0.09125 0.11870 0.12707 Eigenvalues --- 0.14211 0.15808 0.15870 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16099 Eigenvalues --- 0.16142 0.16756 0.20178 0.21427 0.22088 Eigenvalues --- 0.22718 0.23006 0.23188 0.23739 0.23818 Eigenvalues --- 0.24025 0.24399 0.24804 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33117 0.34248 0.34730 Eigenvalues --- 0.34949 0.35365 0.35519 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38014 0.40979 Eigenvalues --- 0.41089 0.41391 0.42084 0.42497 0.42970 Eigenvalues --- 0.44026 0.45216 0.45580 0.46210 0.46382 Eigenvalues --- 0.46631 0.47178 0.47474 0.47844 0.49753 Eigenvalues --- 0.50297 0.52079 0.52447 0.52611 0.53458 Eigenvalues --- 0.53977 0.54752 0.55082 0.57035 0.57640 Eigenvalues --- 0.60902 0.67164 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-1.06350051D-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= 8.93653451D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001633 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 3.33857 -0.00000 0.00000 -0.00000 -0.00000 3.33857 R2 3.16845 -0.00000 0.00000 0.00000 0.00000 3.16845 R3 2.54961 0.00000 0.00000 -0.00000 -0.00000 2.54961 R4 2.60348 0.00000 0.00000 0.00000 0.00000 2.60348 R5 1.82366 0.00000 0.00000 -0.00000 -0.00000 1.82366 R6 2.66043 -0.00000 0.00000 -0.00000 -0.00000 2.66043 R7 2.56481 -0.00000 0.00000 0.00000 0.00000 2.56481 R8 2.49036 0.00000 0.00000 -0.00000 -0.00000 2.49036 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48893 -0.00000 0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 -0.00000 0.00000 0.00000 0.00000 2.53972 R12 2.71945 -0.00000 0.00000 -0.00000 -0.00000 2.71945 R13 2.53348 -0.00000 0.00000 -0.00000 -0.00000 2.53348 R14 2.51833 0.00000 0.00000 0.00000 0.00000 2.51833 R15 2.19015 0.00000 0.00000 0.00000 0.00000 2.19015 R16 2.03587 -0.00000 0.00000 -0.00000 -0.00000 2.03587 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92227 0.00000 0.00000 -0.00000 -0.00000 2.92227 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05588 0.00000 0.00000 -0.00000 -0.00000 2.05588 R21 2.93882 -0.00000 0.00000 -0.00000 -0.00000 2.93882 R22 2.78266 -0.00000 0.00000 -0.00000 -0.00000 2.78266 R23 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R24 2.62786 0.00000 0.00000 0.00000 0.00000 2.62786 R25 2.61310 0.00000 0.00000 -0.00000 -0.00000 2.61310 R26 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R27 2.63003 -0.00000 0.00000 0.00000 0.00000 2.63003 R28 2.61775 -0.00000 0.00000 -0.00000 -0.00000 2.61775 R29 2.05252 -0.00000 0.00000 -0.00000 -0.00000 2.05252 R30 2.58171 0.00000 0.00000 0.00000 0.00000 2.58171 R31 2.60113 -0.00000 0.00000 0.00000 0.00000 2.60113 R32 2.04223 -0.00000 0.00000 0.00000 0.00000 2.04223 R33 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R34 2.03616 0.00000 0.00000 0.00000 0.00000 2.03616 R35 2.77325 0.00000 0.00000 0.00000 0.00000 2.77325 R36 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R37 2.64207 0.00000 0.00000 0.00000 0.00000 2.64207 R38 2.61230 0.00000 0.00000 -0.00000 -0.00000 2.61230 R39 2.04110 0.00000 0.00000 -0.00000 -0.00000 2.04110 R40 2.64058 -0.00000 0.00000 -0.00000 -0.00000 2.64058 R41 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R42 2.64229 -0.00000 0.00000 -0.00000 -0.00000 2.64229 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61004 0.00000 0.00000 -0.00000 -0.00000 2.61004 R45 2.04086 -0.00000 0.00000 -0.00000 -0.00000 2.04086 R46 2.04025 0.00000 0.00000 -0.00000 -0.00000 2.04025 A1 1.55281 0.00000 0.00000 0.00000 0.00000 1.55281 A2 1.90712 0.00000 0.00000 0.00000 0.00000 1.90712 A3 1.78887 -0.00000 0.00000 -0.00000 -0.00000 1.78887 A4 1.78510 0.00000 0.00000 0.00000 0.00000 1.78510 A5 1.91589 -0.00000 0.00000 -0.00000 -0.00000 1.91589 A6 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A7 2.25339 0.00000 0.00000 0.00000 0.00000 2.25339 A8 1.95723 -0.00000 0.00000 0.00000 0.00000 1.95723 A9 2.01034 -0.00000 0.00000 -0.00000 -0.00000 2.01034 A10 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 0.00000 0.00000 0.00000 0.00000 2.12192 A12 1.92446 -0.00000 0.00000 0.00000 0.00000 1.92446 A13 2.21970 -0.00000 0.00000 -0.00000 -0.00000 2.21970 A14 2.13902 0.00000 0.00000 0.00000 0.00000 2.13902 A15 1.92989 0.00000 0.00000 -0.00000 -0.00000 1.92989 A16 1.87877 -0.00000 0.00000 0.00000 0.00000 1.87877 A17 1.91740 -0.00000 0.00000 -0.00000 -0.00000 1.91740 A18 1.92798 -0.00000 0.00000 0.00000 0.00000 1.92798 A19 1.88826 0.00000 0.00000 -0.00000 -0.00000 1.88826 A20 1.92181 -0.00000 0.00000 -0.00000 -0.00000 1.92181 A21 1.83125 0.00000 0.00000 -0.00000 -0.00000 1.83125 A22 1.95281 -0.00000 0.00000 -0.00000 -0.00000 1.95281 A23 1.95658 0.00000 0.00000 0.00000 0.00000 1.95658 A24 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A25 1.94803 -0.00000 0.00000 0.00000 0.00000 1.94803 A26 1.85764 0.00000 0.00000 -0.00000 -0.00000 1.85764 A27 2.09242 -0.00000 0.00000 0.00000 0.00000 2.09242 A28 2.12566 0.00000 0.00000 0.00000 0.00000 2.12566 A29 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 A30 2.06487 0.00000 0.00000 -0.00000 -0.00000 2.06487 A31 2.13967 -0.00000 0.00000 0.00000 0.00000 2.13967 A32 2.07712 -0.00000 0.00000 -0.00000 -0.00000 2.07712 A33 2.06157 -0.00000 0.00000 -0.00000 -0.00000 2.06157 A34 2.08879 -0.00000 0.00000 -0.00000 -0.00000 2.08879 A35 2.13195 0.00000 0.00000 0.00000 0.00000 2.13195 A36 2.08780 0.00000 0.00000 0.00000 0.00000 2.08780 A37 2.05453 -0.00000 0.00000 -0.00000 -0.00000 2.05453 A38 2.14004 -0.00000 0.00000 -0.00000 -0.00000 2.14004 A39 2.05210 -0.00000 0.00000 -0.00000 -0.00000 2.05210 A40 2.03362 0.00000 0.00000 -0.00000 -0.00000 2.03362 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.16342 0.00000 0.00000 0.00000 0.00000 2.16342 A43 2.22609 0.00000 0.00000 0.00000 0.00000 2.22609 A44 2.04278 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09488 A64 2.09907 0.00000 0.00000 -0.00000 -0.00000 2.09907 A65 2.09150 -0.00000 0.00000 0.00000 0.00000 2.09150 A66 2.09262 -0.00000 0.00000 0.00000 0.00000 2.09262 A67 2.08761 0.00000 0.00000 0.00000 0.00000 2.08761 A68 2.09416 0.00000 0.00000 -0.00000 -0.00000 2.09416 A69 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A70 2.10431 -0.00000 0.00000 0.00000 0.00000 2.10431 A71 2.07958 0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09930 0.00000 0.00000 -0.00000 -0.00000 2.09930 A73 3.14200 0.00000 0.00000 -0.00000 -0.00000 3.14200 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00594 0.00000 0.00000 0.00000 0.00000 -0.00594 D2 3.08046 0.00000 0.00000 0.00000 0.00000 3.08046 D3 0.00231 -0.00000 0.00000 0.00000 0.00000 0.00231 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13793 D5 -2.84931 -0.00000 0.00000 0.00000 0.00000 -2.84931 D6 -0.76889 0.00000 0.00000 0.00000 0.00000 -0.76889 D7 1.31659 -0.00000 0.00000 -0.00000 -0.00000 1.31659 D8 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0.00000 0.00000 1.01622 D45 0.10710 -0.00000 0.00000 -0.00000 -0.00000 0.10710 D46 -3.02570 -0.00000 0.00000 -0.00000 -0.00000 -3.02571 D47 -1.94156 -0.00000 0.00000 -0.00000 -0.00000 -1.94156 D48 1.20882 -0.00000 0.00000 -0.00000 -0.00000 1.20882 D49 2.24751 -0.00000 0.00000 -0.00000 -0.00000 2.24751 D50 -0.88530 -0.00000 0.00000 -0.00000 -0.00000 -0.88530 D51 -3.08673 -0.00000 0.00000 -0.00000 -0.00000 -3.08673 D52 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D53 -0.02846 -0.00000 0.00000 0.00000 0.00000 -0.02846 D54 3.05321 0.00000 0.00000 0.00000 0.00000 3.05321 D55 0.03888 0.00000 0.00000 0.00000 0.00000 0.03888 D56 3.13427 0.00000 0.00000 0.00000 0.00000 3.13427 D57 -3.01772 -0.00000 0.00000 0.00000 0.00000 -3.01772 D58 0.07767 0.00000 0.00000 0.00000 0.00000 0.07767 D59 3.13592 0.00000 0.00000 0.00000 0.00000 3.13592 D60 -0.05089 -0.00000 0.00000 -0.00000 -0.00000 -0.05089 D61 0.05206 -0.00000 0.00000 -0.00000 -0.00000 0.05206 D62 -3.13475 -0.00000 0.00000 -0.00000 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D81 0.06310 -0.00000 0.00000 -0.00003 -0.00003 0.06307 D82 -3.07744 -0.00000 0.00000 -0.00003 -0.00003 -3.07747 D83 -3.13849 0.00000 0.00000 0.00000 0.00000 -3.13849 D84 0.00762 -0.00000 0.00000 -0.00000 -0.00000 0.00762 D85 0.00205 0.00000 0.00000 -0.00000 -0.00000 0.00205 D86 -3.13503 -0.00000 0.00000 -0.00000 -0.00000 -3.13503 D87 3.13865 0.00000 0.00000 -0.00000 -0.00000 3.13865 D88 -0.00152 -0.00000 0.00000 -0.00000 -0.00000 -0.00152 D89 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D90 3.14110 -0.00000 0.00000 0.00000 0.00000 3.14110 D91 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13655 0.00000 0.00000 0.00000 0.00000 3.13655 D94 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00379 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14090 0.00000 0.00000 -0.00000 -0.00000 3.14090 D97 3.13939 0.00000 0.00000 0.00000 0.00000 3.13939 D98 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D106 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 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 0.000016 0.000004 NO Predicted change in Energy=-1.381929D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232998 5.345030 7.761934 2 9 0 -0.190510 7.364945 1.404124 3 9 0 2.984915 10.101591 4.850506 4 8 0 2.750461 5.900376 5.089310 5 1 0 1.807522 5.708601 5.015880 6 7 0 4.881590 6.221712 1.538578 7 7 0 4.823720 8.230833 2.567274 8 7 0 4.701907 7.230231 3.467402 9 7 0 1.897491 7.717778 8.766771 10 7 0 -0.126128 9.166921 15.928868 11 6 0 4.932422 7.573724 1.431009 12 6 0 4.726903 6.044485 2.835254 13 6 0 4.432869 7.515271 4.852067 14 6 0 2.936214 7.293472 5.171724 15 6 0 2.054723 8.057728 4.143425 16 6 0 1.276309 7.346427 3.231460 17 6 0 0.556276 8.057437 2.289050 18 6 0 0.540318 9.448879 2.264298 19 6 0 1.343751 10.158558 3.141666 20 6 0 2.091766 9.443498 4.033642 21 6 0 2.580970 7.822247 6.499324 22 6 0 2.227455 7.106035 7.620356 23 6 0 1.797237 5.503446 9.373221 24 6 0 1.660103 6.849269 9.749259 25 6 0 1.279791 7.324116 11.084756 26 6 0 1.086430 6.437879 12.147339 27 6 0 0.724758 6.907747 13.396083 28 6 0 0.552446 8.280027 13.595319 29 6 0 0.745443 9.175296 12.538756 30 6 0 1.106547 8.695446 11.294974 31 6 0 0.178041 8.769364 14.883566 32 1 0 5.059802 8.087038 0.492428 33 1 0 4.632995 5.108155 3.356886 34 1 0 1.257851 6.267782 3.199761 35 1 0 -0.142559 9.934014 1.572894 36 1 0 2.587619 8.896364 6.618275 37 1 0 1.651099 4.629205 9.985859 38 1 0 1.220020 5.374653 12.011952 39 1 0 0.576693 6.220009 14.215260 40 1 0 0.611386 10.235039 12.697902 41 1 0 1.257389 9.376963 10.471300 42 1 0 4.710496 8.546199 5.035050 43 1 0 5.017472 6.852215 5.486242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097548 0.000000 3 F 5.627315 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802503 4.447515 4.551040 0.965040 0.000000 6 N 6.820100 5.201083 5.442399 4.153633 4.669561 7 N 6.482607 5.219692 3.477655 4.011247 4.631930 8 N 5.300236 5.311404 3.620186 2.864829 3.618095 9 N 2.598499 7.661124 4.711920 4.189777 4.256063 10 N 9.320469 14.636237 11.544795 11.680800 11.610008 11 C 7.234265 5.127255 4.677163 4.576486 5.108325 12 C 5.566056 5.288923 4.853440 3.001310 3.659335 13 C 4.244609 5.769449 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407840 1.951935 15 C 4.525939 3.608988 2.354272 2.456200 2.518072 16 C 5.044407 2.343300 3.623751 2.777732 2.479681 17 C 6.334114 1.349196 4.078959 4.160386 3.810281 18 C 7.066169 2.369977 3.618087 5.045522 4.813179 19 C 6.731099 3.630053 2.369978 4.889199 4.850761 20 C 5.542341 4.055062 1.377705 3.755267 3.872343 21 C 2.802119 5.818186 2.842039 2.389656 2.695613 22 C 1.766696 6.674963 4.149599 2.851902 2.985375 23 C 1.676672 8.421569 6.558084 4.406595 4.362180 24 C 2.557422 8.563409 6.027480 4.878976 4.871112 25 C 3.983282 9.791736 7.034749 6.335241 6.302353 26 C 4.662694 10.858486 8.382769 7.271430 7.204827 27 C 6.038254 12.035524 9.398715 8.609341 8.534527 28 C 6.742911 12.248045 9.257795 9.101989 9.044016 29 C 6.300935 11.319603 8.061169 8.380898 8.351027 30 C 4.997655 10.063871 6.858329 7.001795 6.988536 31 C 8.164959 13.557418 10.503127 10.525013 10.459193 32 H 8.267717 5.377582 5.230337 5.589801 6.057715 33 H 5.022006 5.672088 5.466395 2.678216 3.331080 34 H 4.755607 2.554570 4.517278 2.435830 1.978158 35 H 8.062646 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103328 2.176103 3.367521 3.652130 37 H 2.407666 9.193583 7.622200 5.176936 5.088247 38 H 4.369171 10.884708 8.760428 7.109262 7.028635 39 H 6.719699 12.885057 10.419445 9.386714 9.295433 40 H 7.134816 11.680321 8.199578 9.014190 8.996269 41 H 4.954691 9.399910 5.924758 6.578886 6.597055 42 H 4.880715 6.212798 2.330436 3.293185 4.059507 43 H 3.899189 6.636991 3.885086 2.490560 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961774 6.874577 6.015461 0.000000 10 N 15.518760 14.279686 13.503660 7.582260 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781474 14.308887 13 C 3.585227 2.425917 1.439071 4.668411 12.091646 14 C 4.258275 3.350297 2.454870 3.766078 11.340365 15 C 4.259972 3.190856 2.854705 4.638493 12.036739 16 C 4.138706 3.715837 3.435680 5.582423 12.903689 17 C 4.758302 4.280018 4.388512 6.623828 13.701870 18 C 5.457831 4.463515 4.867102 6.864458 13.683717 19 C 5.530366 4.019482 4.467484 6.156773 12.909548 20 C 4.938458 3.329319 3.468719 5.041663 12.103386 21 C 5.697680 4.545095 3.747187 2.370522 9.902163 22 C 6.694362 5.791321 4.835842 1.340661 8.877948 23 C 8.450489 7.932159 6.804233 2.298064 7.752218 24 C 8.842346 7.968570 6.989953 1.332645 6.837375 25 C 10.262444 9.269793 8.351274 2.430962 5.370098 26 C 11.269241 10.438375 9.436144 3.704619 4.818498 27 C 12.583733 11.653976 10.700487 4.843757 3.498982 28 C 12.974712 11.826411 10.995218 5.043822 2.586985 29 C 12.117561 10.814565 10.085948 4.204693 3.500366 30 C 10.749771 9.497683 8.737526 2.823692 4.818168 31 C 14.377156 13.174346 12.375908 6.440304 1.158976 32 H 2.146073 2.093179 3.116517 8.865739 16.320040 33 H 2.146638 3.226606 2.126069 6.599998 14.041992 34 H 3.986620 4.119349 3.586010 5.788198 13.128235 35 H 6.246954 5.343552 5.862461 7.799062 14.376462 36 H 6.182182 4.674792 4.144178 2.545855 9.701792 37 H 9.183066 8.835874 7.652650 3.329590 7.685620 38 H 11.127271 10.504588 9.411485 4.059605 5.615660 39 H 13.387696 12.560105 11.556574 5.802917 3.480617 40 H 12.604441 11.153037 10.533915 4.841948 3.481945 41 H 10.143173 8.746768 8.094921 2.463340 5.634117 42 H 4.202122 2.490420 2.046795 4.746054 11.935388 43 H 4.000006 3.233961 2.078026 4.609268 11.868568 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249275 3.197754 1.546399 0.000000 15 C 3.984045 3.592354 2.540081 1.555157 0.000000 16 C 4.081722 3.709264 3.552287 2.553961 1.394116 17 C 4.485629 4.663094 4.678778 3.815436 2.384124 18 C 4.847799 5.426176 5.058393 4.340417 2.785649 19 C 4.741969 5.335279 4.410792 3.855618 2.433616 20 C 4.282415 4.464680 3.141439 2.575060 1.390604 21 C 5.592755 4.603355 2.497443 1.472522 2.425417 22 C 6.770790 5.501939 3.562969 2.556026 3.608962 23 C 8.786021 7.184753 5.606677 4.706807 5.825927 24 C 8.968065 7.606340 5.666946 4.772798 5.748172 25 C 10.324672 9.031851 6.987478 6.140734 7.022876 26 C 11.442095 10.006135 8.098174 7.267252 8.223391 27 C 12.700826 11.326672 9.333777 8.525222 9.418225 28 C 12.948108 11.755967 9.596197 8.809801 9.573117 29 C 11.978225 10.945865 8.685504 7.912894 8.569992 30 C 10.639238 9.576087 7.346311 6.542736 7.242263 31 C 14.317995 13.163546 10.968468 10.203217 10.926069 32 H 1.077335 3.125969 4.441443 5.199538 4.728757 33 H 3.142880 1.075933 2.840743 3.308824 3.995762 34 H 4.282108 3.495290 3.790393 2.785244 2.174722 35 H 5.598797 6.358746 6.126812 5.422442 3.867315 36 H 5.844245 5.198172 2.903765 2.187073 2.666865 37 H 9.624071 7.911684 6.513328 5.650286 6.786142 38 H 11.426907 9.846760 8.134408 7.308618 8.355198 39 H 13.573578 12.114438 10.208682 9.407720 10.344257 40 H 12.357056 11.479114 9.141006 8.408388 8.944439 41 H 9.923931 9.025084 6.717540 5.936740 6.512920 42 H 3.739528 3.331358 1.083224 2.176254 2.843718 43 H 4.119797 2.786502 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550701 4.677724 4.974498 4.273515 2.991214 22 C 4.497208 5.667524 6.084629 5.491584 4.283300 23 C 6.433442 7.632059 8.226972 7.791534 6.642429 24 C 6.547990 7.637592 8.002283 7.396740 6.291632 25 C 7.853329 8.855827 9.102852 8.433910 7.407381 26 C 8.964063 10.004494 10.345959 9.747401 8.710714 27 C 10.189025 11.167648 11.419633 10.775157 9.795614 28 C 10.430972 11.308460 11.391155 10.650536 9.754427 29 C 9.500123 10.312219 10.280147 9.467317 8.615190 30 C 8.177342 9.045248 9.079724 8.286941 7.365948 31 C 11.789933 12.620290 12.642741 11.881118 11.038010 32 H 4.729231 4.848761 5.041812 5.011855 4.815539 33 H 4.036451 5.143751 6.065116 6.030922 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948715 4.855135 4.842915 3.902198 2.688039 37 H 7.290108 8.496604 9.169820 8.804044 7.668148 38 H 8.999339 10.108051 10.586693 10.078841 8.998270 39 H 11.063551 12.066940 12.379516 11.778160 10.786644 40 H 9.919664 10.634340 10.463422 9.584564 8.825388 41 H 7.519223 8.317567 8.238583 7.371695 6.491845 42 H 4.060300 5.003694 5.087463 4.185639 2.943758 43 H 4.395974 5.619329 6.096597 5.470390 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515219 2.218117 1.404084 0.000000 25 C 4.792430 3.598290 2.551851 1.467539 0.000000 26 C 6.004182 4.716137 3.012332 2.499826 1.397100 27 C 7.200495 5.971301 4.393825 3.765318 2.413226 28 C 7.394432 6.315386 5.204328 4.250430 2.783114 29 C 6.455590 5.537947 4.960783 3.745437 2.413816 30 C 5.092609 4.157581 3.789335 2.470634 1.398124 31 C 8.773062 7.727935 6.606960 5.678414 4.211122 32 H 6.503655 7.732524 9.807536 9.938760 11.272442 33 H 4.631632 5.287280 6.662886 7.261680 8.710593 34 H 3.879964 4.602658 6.243937 6.587553 7.955468 35 H 6.012227 7.084224 9.178117 8.922902 9.965448 36 H 1.080704 2.083065 4.441432 3.854082 4.912416 37 H 4.818310 3.473108 1.077488 2.232655 2.933938 38 H 6.183201 4.826875 2.704195 2.736411 2.159554 39 H 8.131419 6.855860 5.044654 4.638417 3.393148 40 H 6.937089 6.179305 5.903196 4.610612 3.394477 41 H 4.466050 3.771739 4.062185 2.659465 2.142663 42 H 2.683857 3.863078 6.046913 5.865854 7.061315 43 H 2.811377 3.521798 5.224719 5.426348 6.748060 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785012 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423541 13.663370 13.857824 12.841808 11.519262 33 H 9.571748 10.922377 11.468965 10.768539 9.397751 34 H 8.950837 10.230285 10.611991 9.794541 8.452746 35 H 11.205011 12.235127 12.155551 11.027889 9.879937 36 H 6.234443 7.305035 7.293898 6.206732 4.909731 37 H 2.874396 4.204699 5.250119 5.291922 4.306349 38 H 1.080104 2.124024 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139423 1.079656 42 H 8.256121 9.406249 9.520422 8.510171 7.224775 43 H 7.745643 8.999782 9.366549 8.566498 7.241147 31 32 33 34 35 31 C 0.000000 32 H 15.211904 0.000000 33 H 12.888577 4.154640 0.000000 34 H 11.997300 5.009410 3.572258 0.000000 35 H 13.365372 5.625237 7.019790 4.248423 0.000000 36 H 8.610298 6.655276 5.400994 4.512645 5.829790 37 H 6.580149 10.663072 7.284530 6.992189 10.106245 38 H 4.566831 12.441881 9.307501 8.857416 11.472503 39 H 2.665477 14.556792 11.644487 11.036643 13.196233 40 H 2.667042 13.167229 11.389155 10.313667 11.154589 41 H 4.582822 10.756400 8.957249 7.908368 9.025064 42 H 10.843718 4.579111 3.826537 4.525509 6.120841 43 H 10.742684 5.144391 2.779158 4.438953 7.172008 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585175 2.201494 0.000000 39 H 8.301860 4.644657 2.446030 0.000000 40 H 6.531418 6.313601 4.946141 4.292323 0.000000 41 H 4.104424 4.788723 4.288762 4.944385 2.472119 42 H 2.671296 7.015217 8.421359 10.333235 8.852920 43 H 3.371087 6.043244 7.693420 9.814069 9.103029 41 42 43 41 H 0.000000 42 H 6.493607 0.000000 43 H 6.735234 1.779717 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): 0.3356619 0.0584122 0.0556087 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 2821.9892595877 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 = 2821.9540694637 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= 0.000025 -0.000014 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2917. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3222 1769. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2917. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1689 218. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.30D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001194 -0.000000255 -0.000000591 2 9 -0.000001740 0.000002893 0.000000626 3 9 0.000001003 -0.000000041 0.000000365 4 8 -0.000001615 0.000000066 -0.000000591 5 1 -0.000001765 0.000000708 -0.000000367 6 7 -0.000002425 -0.000000429 -0.000001123 7 7 -0.000000831 -0.000000633 -0.000000611 8 7 -0.000001233 -0.000000797 -0.000000832 9 7 0.000000628 -0.000000287 0.000000116 10 7 0.000003634 -0.000000758 0.000001061 11 6 -0.000001614 -0.000000425 -0.000000807 12 6 -0.000002188 -0.000000650 -0.000001121 13 6 -0.000000642 -0.000000953 -0.000000666 14 6 -0.000000694 -0.000000094 -0.000000275 15 6 -0.000000507 0.000000807 0.000000133 16 6 -0.000001239 0.000001482 0.000000181 17 6 -0.000001034 0.000002174 0.000000586 18 6 -0.000000138 0.000002216 0.000000935 19 6 0.000000594 0.000001414 0.000000907 20 6 0.000000385 0.000000805 0.000000485 21 6 0.000000034 -0.000000173 -0.000000075 22 6 -0.000000105 -0.000000212 -0.000000151 23 6 -0.000000653 -0.000000373 -0.000000396 24 6 0.000000338 -0.000000381 -0.000000025 25 6 0.000001044 -0.000000467 0.000000191 26 6 0.000000776 -0.000000605 0.000000028 27 6 0.000001450 -0.000000677 0.000000245 28 6 0.000002386 -0.000000616 0.000000630 29 6 0.000002647 -0.000000485 0.000000805 30 6 0.000001980 -0.000000407 0.000000585 31 6 0.000003072 -0.000000697 0.000000865 32 1 -0.000001536 -0.000000279 -0.000000717 33 1 -0.000002637 -0.000000713 -0.000001333 34 1 -0.000001931 0.000001505 -0.000000067 35 1 -0.000000036 0.000002822 0.000001243 36 1 0.000000765 -0.000000198 0.000000202 37 1 -0.000001026 -0.000000433 -0.000000581 38 1 0.000000056 -0.000000658 -0.000000279 39 1 0.000001236 -0.000000790 0.000000123 40 1 0.000003385 -0.000000437 0.000001105 41 1 0.000002183 -0.000000298 0.000000702 42 1 0.000000074 -0.000001179 -0.000000501 43 1 -0.000000890 -0.000001491 -0.000001012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003634 RMS 0.000001160 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 0.000000011 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= 1.55D-11 DEPred=-1.38D-12 R=-1.12D+01 Trust test=-1.12D+01 RLast= 5.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00089 0.00346 0.00512 0.00618 0.00961 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01973 0.02088 0.02119 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02326 0.02383 0.02478 0.02504 0.02517 Eigenvalues --- 0.02724 0.02939 0.03939 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07141 0.07338 Eigenvalues --- 0.07947 0.08365 0.09125 0.11870 0.12707 Eigenvalues --- 0.14211 0.15808 0.15870 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16099 Eigenvalues --- 0.16142 0.16756 0.20178 0.21427 0.22088 Eigenvalues --- 0.22718 0.23006 0.23188 0.23739 0.23818 Eigenvalues --- 0.24025 0.24399 0.24804 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33117 0.34248 0.34730 Eigenvalues --- 0.34949 0.35365 0.35519 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38014 0.40979 Eigenvalues --- 0.41089 0.41391 0.42084 0.42497 0.42970 Eigenvalues --- 0.44026 0.45216 0.45580 0.46210 0.46382 Eigenvalues --- 0.46631 0.47178 0.47474 0.47844 0.49753 Eigenvalues --- 0.50297 0.52079 0.52447 0.52611 0.53458 Eigenvalues --- 0.53977 0.54752 0.55082 0.57035 0.57640 Eigenvalues --- 0.60902 0.67164 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-2.59917017D-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= 8.93653451D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002640 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 3.33857 0.00000 0.00000 0.00000 0.00000 3.33857 R2 3.16845 0.00000 0.00000 0.00000 0.00000 3.16845 R3 2.54961 -0.00000 0.00000 0.00000 0.00000 2.54961 R4 2.60348 -0.00000 0.00000 -0.00000 -0.00000 2.60348 R5 1.82366 -0.00000 0.00000 0.00000 0.00000 1.82366 R6 2.66043 -0.00000 0.00000 0.00000 0.00000 2.66043 R7 2.56481 0.00000 0.00000 -0.00000 -0.00000 2.56481 R8 2.49036 -0.00000 0.00000 0.00000 0.00000 2.49036 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48893 0.00000 0.00000 0.00000 0.00000 2.48893 R11 2.53972 -0.00000 0.00000 -0.00000 -0.00000 2.53972 R12 2.71945 0.00000 0.00000 0.00000 0.00000 2.71945 R13 2.53348 0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.51833 0.00000 0.00000 -0.00000 -0.00000 2.51833 R15 2.19015 0.00000 0.00000 -0.00000 -0.00000 2.19015 R16 2.03587 0.00000 0.00000 0.00000 0.00000 2.03587 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92227 -0.00000 0.00000 0.00000 0.00000 2.92227 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05588 -0.00000 0.00000 0.00000 0.00000 2.05588 R21 2.93882 0.00000 0.00000 0.00000 0.00000 2.93882 R22 2.78266 -0.00000 0.00000 -0.00000 -0.00000 2.78266 R23 2.63450 0.00000 0.00000 -0.00000 -0.00000 2.63450 R24 2.62786 -0.00000 0.00000 -0.00000 -0.00000 2.62786 R25 2.61310 -0.00000 0.00000 0.00000 0.00000 2.61310 R26 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R27 2.63003 0.00000 0.00000 -0.00000 -0.00000 2.63003 R28 2.61775 -0.00000 0.00000 0.00000 0.00000 2.61775 R29 2.05252 0.00000 0.00000 0.00000 0.00000 2.05252 R30 2.58171 -0.00000 0.00000 -0.00000 -0.00000 2.58171 R31 2.60113 0.00000 0.00000 -0.00000 -0.00000 2.60113 R32 2.04223 0.00000 0.00000 -0.00000 -0.00000 2.04223 R33 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R34 2.03616 0.00000 0.00000 0.00000 0.00000 2.03616 R35 2.77325 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1.95723 0.00000 0.00000 -0.00000 -0.00000 1.95723 A9 2.01034 0.00000 0.00000 0.00000 0.00000 2.01034 A10 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A11 2.12192 0.00000 0.00000 -0.00000 -0.00000 2.12192 A12 1.92446 -0.00000 0.00000 -0.00000 -0.00000 1.92446 A13 2.21970 0.00000 0.00000 0.00000 0.00000 2.21970 A14 2.13902 0.00000 0.00000 -0.00000 -0.00000 2.13902 A15 1.92989 -0.00000 0.00000 0.00000 0.00000 1.92989 A16 1.87877 0.00000 0.00000 -0.00000 -0.00000 1.87877 A17 1.91740 -0.00000 0.00000 0.00000 0.00000 1.91740 A18 1.92798 0.00000 0.00000 -0.00000 -0.00000 1.92798 A19 1.88826 -0.00000 0.00000 0.00000 0.00000 1.88826 A20 1.92181 0.00000 0.00000 0.00000 0.00000 1.92181 A21 1.83125 -0.00000 0.00000 0.00000 0.00000 1.83125 A22 1.95281 0.00000 0.00000 0.00000 0.00000 1.95281 A23 1.95658 0.00000 0.00000 -0.00000 -0.00000 1.95658 A24 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A25 1.94803 -0.00000 0.00000 -0.00000 -0.00000 1.94803 A26 1.85764 0.00000 0.00000 0.00000 0.00000 1.85764 A27 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A28 2.12566 -0.00000 0.00000 -0.00000 -0.00000 2.12566 A29 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 A30 2.06487 -0.00000 0.00000 0.00000 0.00000 2.06487 A31 2.13967 0.00000 0.00000 -0.00000 -0.00000 2.13967 A32 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A33 2.06157 0.00000 0.00000 0.00000 0.00000 2.06157 A34 2.08879 0.00000 0.00000 0.00000 0.00000 2.08879 A35 2.13195 -0.00000 0.00000 -0.00000 -0.00000 2.13195 A36 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A37 2.05453 0.00000 0.00000 0.00000 0.00000 2.05453 A38 2.14004 0.00000 0.00000 0.00000 0.00000 2.14004 A39 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 A40 2.03362 -0.00000 0.00000 0.00000 0.00000 2.03362 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.16342 -0.00000 0.00000 -0.00000 -0.00000 2.16342 A43 2.22609 0.00000 0.00000 0.00000 0.00000 2.22609 A44 2.04278 -0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01429 0.00000 0.00000 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2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A65 2.09150 -0.00000 0.00000 -0.00000 -0.00000 2.09150 A66 2.09262 0.00000 0.00000 -0.00000 -0.00000 2.09262 A67 2.08761 -0.00000 0.00000 -0.00000 -0.00000 2.08761 A68 2.09416 0.00000 0.00000 0.00000 0.00000 2.09416 A69 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A70 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A71 2.07958 0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A73 3.14200 -0.00000 0.00000 0.00000 0.00000 3.14200 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00594 -0.00000 0.00000 -0.00000 -0.00000 -0.00594 D2 3.08046 -0.00000 0.00000 -0.00000 -0.00000 3.08046 D3 0.00231 0.00000 0.00000 -0.00000 -0.00000 0.00231 D4 3.13793 0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.84931 0.00000 0.00000 0.00000 0.00000 -2.84931 D6 -0.76889 -0.00000 0.00000 -0.00000 -0.00000 -0.76889 D7 1.31659 0.00000 0.00000 0.00000 0.00000 1.31659 D8 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D9 3.13666 -0.00000 0.00000 -0.00000 -0.00000 3.13666 D10 -0.01124 -0.00000 0.00000 -0.00000 -0.00000 -0.01124 D11 3.13337 -0.00000 0.00000 -0.00000 -0.00000 3.13337 D12 -0.01275 0.00000 0.00000 0.00000 0.00000 -0.01275 D13 -3.04142 0.00000 0.00000 -0.00000 -0.00000 -3.04142 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00595 D15 -3.12773 0.00000 0.00000 0.00000 0.00000 -3.12773 D16 0.01589 0.00000 0.00000 0.00000 0.00000 0.01589 D17 -3.12856 0.00000 0.00000 0.00000 0.00000 -3.12856 D18 3.03232 0.00000 0.00000 0.00000 0.00000 3.03233 D19 -0.11212 0.00000 0.00000 0.00000 0.00000 -0.11212 D20 1.76021 0.00000 0.00000 0.00000 0.00000 1.76021 D21 -0.34729 0.00000 0.00000 0.00000 0.00000 -0.34729 D22 -2.43999 0.00000 0.00000 0.00000 0.00000 -2.43999 D23 -1.24429 0.00000 0.00000 0.00000 0.00000 -1.24429 D24 2.93140 0.00000 0.00000 0.00000 0.00000 2.93140 D25 0.83869 -0.00000 0.00000 0.00000 0.00000 0.83869 D26 0.00804 0.00000 0.00000 0.00000 0.00000 0.00804 D27 -3.08098 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0.10710 0.00000 0.00000 0.00000 0.00000 0.10710 D46 -3.02571 0.00000 0.00000 0.00000 0.00000 -3.02570 D47 -1.94156 0.00000 0.00000 0.00000 0.00000 -1.94156 D48 1.20882 0.00000 0.00000 0.00000 0.00000 1.20882 D49 2.24751 0.00000 0.00000 0.00000 0.00000 2.24751 D50 -0.88530 0.00000 0.00000 0.00000 0.00000 -0.88530 D51 -3.08673 0.00000 0.00000 0.00000 0.00000 -3.08673 D52 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D53 -0.02846 0.00000 0.00000 -0.00000 -0.00000 -0.02846 D54 3.05321 -0.00000 0.00000 -0.00000 -0.00000 3.05321 D55 0.03888 -0.00000 0.00000 -0.00000 -0.00000 0.03888 D56 3.13427 -0.00000 0.00000 -0.00000 -0.00000 3.13427 D57 -3.01772 -0.00000 0.00000 -0.00000 -0.00000 -3.01772 D58 0.07767 -0.00000 0.00000 -0.00000 -0.00000 0.07767 D59 3.13592 -0.00000 0.00000 -0.00000 -0.00000 3.13592 D60 -0.05089 0.00000 0.00000 0.00000 0.00000 -0.05089 D61 0.05206 0.00000 0.00000 0.00000 0.00000 0.05206 D62 -3.13475 0.00000 0.00000 0.00000 0.00000 -3.13475 D63 -3.10158 0.00000 0.00000 0.00000 0.00000 -3.10158 D64 0.08206 0.00000 0.00000 -0.00000 -0.00000 0.08206 D65 0.08592 -0.00000 0.00000 -0.00000 -0.00000 0.08592 D66 -3.01363 -0.00000 0.00000 -0.00000 -0.00000 -3.01363 D67 -0.03782 0.00000 0.00000 0.00000 0.00000 -0.03782 D68 3.05958 0.00000 0.00000 0.00000 0.00000 3.05958 D69 3.05048 -0.00000 0.00000 0.00000 0.00000 3.05048 D70 -0.04363 -0.00000 0.00000 0.00000 0.00000 -0.04363 D71 0.08518 0.00000 0.00000 -0.00000 -0.00000 0.08518 D72 -3.11610 -0.00000 0.00000 -0.00000 -0.00000 -3.11610 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01683 0.00000 0.00000 -0.00000 -0.00000 0.01683 D75 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00174 D76 3.13365 0.00000 0.00000 -0.00000 -0.00000 3.13365 D77 -3.13333 -0.00000 0.00000 0.00000 0.00000 -3.13333 D78 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D79 -3.08876 0.00000 0.00000 0.00004 0.00004 -3.08871 D80 0.05389 0.00000 0.00000 0.00004 0.00004 0.05393 D81 0.06307 0.00000 0.00000 0.00004 0.00004 0.06312 D82 -3.07747 0.00000 0.00000 0.00004 0.00004 -3.07742 D83 -3.13849 -0.00000 0.00000 -0.00000 -0.00000 -3.13849 D84 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D85 0.00205 -0.00000 0.00000 0.00000 0.00000 0.00205 D86 -3.13503 0.00000 0.00000 0.00000 0.00000 -3.13503 D87 3.13865 -0.00000 0.00000 0.00000 0.00000 3.13865 D88 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D89 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D90 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D91 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D94 -0.00379 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D97 3.13939 -0.00000 0.00000 -0.00000 -0.00000 3.13939 D98 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D106 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.615387D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232981 5.345030 7.761930 2 9 0 -0.190504 7.364965 1.404114 3 9 0 2.984924 10.101590 4.850509 4 8 0 2.750448 5.900376 5.089307 5 1 0 1.807508 5.708606 5.015875 6 7 0 4.881589 6.221702 1.538582 7 7 0 4.823728 8.230823 2.567279 8 7 0 4.701906 7.230221 3.467405 9 7 0 1.897487 7.717778 8.766771 10 7 0 -0.126116 9.166918 15.928873 11 6 0 4.932430 7.573714 1.431013 12 6 0 4.726896 6.044475 2.835257 13 6 0 4.432865 7.515262 4.852070 14 6 0 2.936208 7.293471 5.171724 15 6 0 2.054724 8.057733 4.143422 16 6 0 1.276309 7.346437 3.231454 17 6 0 0.556283 8.057451 2.289043 18 6 0 0.540333 9.448894 2.264292 19 6 0 1.343767 10.158567 3.141663 20 6 0 2.091775 9.443502 4.033641 21 6 0 2.580964 7.822246 6.499323 22 6 0 2.227446 7.106036 7.620355 23 6 0 1.797224 5.503446 9.373218 24 6 0 1.660097 6.849270 9.749258 25 6 0 1.279788 7.324117 11.084756 26 6 0 1.086475 6.437882 12.147351 27 6 0 0.724807 6.907749 13.396096 28 6 0 0.552450 8.280025 13.595322 29 6 0 0.745400 9.175291 12.538748 30 6 0 1.106501 8.695443 11.294964 31 6 0 0.178049 8.769362 14.883570 32 1 0 5.059816 8.087027 0.492433 33 1 0 4.632981 5.108146 3.356889 34 1 0 1.257845 6.267792 3.199754 35 1 0 -0.142539 9.934033 1.572887 36 1 0 2.587619 8.896363 6.618275 37 1 0 1.651078 4.629206 9.985856 38 1 0 1.220103 5.374660 12.011971 39 1 0 0.576779 6.220014 14.215282 40 1 0 0.611309 10.235031 12.697886 41 1 0 1.257307 9.376956 10.471282 42 1 0 4.710497 8.546189 5.035054 43 1 0 5.017463 6.852203 5.486246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097553 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802506 4.447515 4.551040 0.965040 0.000000 6 N 6.820098 5.201082 5.442401 4.153633 4.669561 7 N 6.482606 5.219692 3.477658 4.011248 4.631931 8 N 5.300234 5.311403 3.620188 2.864829 3.618094 9 N 2.598499 7.661130 4.711920 4.189777 4.256066 10 N 9.320468 14.636250 11.544797 11.680800 11.610011 11 C 7.234264 5.127256 4.677166 4.576486 5.108326 12 C 5.566053 5.288921 4.853441 3.001309 3.659334 13 C 4.244607 5.769448 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407840 1.951935 15 C 4.525940 3.608988 2.354272 2.456200 2.518072 16 C 5.044410 2.343300 3.623751 2.777733 2.479682 17 C 6.334117 1.349196 4.078959 4.160386 3.810282 18 C 7.066172 2.369977 3.618088 5.045523 4.813179 19 C 6.731101 3.630053 2.369978 4.889199 4.850761 20 C 5.542343 4.055062 1.377704 3.755267 3.872343 21 C 2.802119 5.818187 2.842038 2.389656 2.695613 22 C 1.766696 6.674967 4.149599 2.851902 2.985377 23 C 1.676672 8.421576 6.558084 4.406595 4.362183 24 C 2.557422 8.563416 6.027479 4.878976 4.871115 25 C 3.983282 9.791745 7.034749 6.335241 6.302356 26 C 4.662694 10.858513 8.382766 7.271430 7.204838 27 C 6.038253 12.035551 9.398714 8.609341 8.534536 28 C 6.742910 12.248056 9.257796 9.101989 9.044019 29 C 6.300935 11.319597 8.061173 8.380897 8.351024 30 C 4.997655 10.063862 6.858333 7.001795 6.988531 31 C 8.164958 13.557430 10.503128 10.525013 10.459196 32 H 8.267717 5.377583 5.230341 5.589802 6.057716 33 H 5.022002 5.672087 5.466395 2.678214 3.331078 34 H 4.755611 2.554570 4.517278 2.435830 1.978159 35 H 8.062649 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103329 2.176102 3.367520 3.652130 37 H 2.407667 9.193590 7.622200 5.176937 5.088250 38 H 4.369170 10.884749 8.760423 7.109262 7.028651 39 H 6.719698 12.885095 10.419442 9.386715 9.295447 40 H 7.134815 11.680303 8.199584 9.014190 8.996261 41 H 4.954690 9.399883 5.924765 6.578885 6.597043 42 H 4.880714 6.212796 2.330436 3.293185 4.059507 43 H 3.899186 6.636991 3.885086 2.490561 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961773 6.874577 6.015459 0.000000 10 N 15.518759 14.279686 13.503657 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781472 14.308884 13 C 3.585227 2.425917 1.439071 4.668409 12.091643 14 C 4.258276 3.350298 2.454870 3.766078 11.340366 15 C 4.259972 3.190857 2.854705 4.638496 12.036744 16 C 4.138706 3.715838 3.435679 5.582427 12.903697 17 C 4.758302 4.280019 4.388511 6.623833 13.701881 18 C 5.457831 4.463516 4.867101 6.864463 13.683729 19 C 5.530367 4.019483 4.467484 6.156776 12.909557 20 C 4.938459 3.329321 3.468720 5.041666 12.103391 21 C 5.697680 4.545096 3.747187 2.370522 9.902163 22 C 6.694361 5.791321 4.835841 1.340661 8.877948 23 C 8.450487 7.932158 6.804231 2.298064 7.752217 24 C 8.842344 7.968568 6.989950 1.332645 6.837374 25 C 10.262442 9.269792 8.351271 2.430962 5.370098 26 C 11.269232 10.438366 9.436132 3.704618 4.818498 27 C 12.583725 11.653968 10.700477 4.843757 3.498982 28 C 12.974710 11.826410 10.995215 5.043823 2.586985 29 C 12.117565 10.814572 10.085954 4.204694 3.500366 30 C 10.749775 9.497691 8.737533 2.823694 4.818168 31 C 14.377154 13.174346 12.375906 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865740 16.320041 33 H 2.146638 3.226606 2.126069 6.599995 14.041987 34 H 3.986619 4.119349 3.586009 5.788201 13.128242 35 H 6.246955 5.343552 5.862461 7.799068 14.376477 36 H 6.182183 4.674794 4.144178 2.545855 9.701793 37 H 9.183065 8.835873 7.652649 3.329590 7.685616 38 H 11.127257 10.504571 9.411464 4.059603 5.615660 39 H 13.387685 12.560092 11.556558 5.802916 3.480617 40 H 12.604450 11.153050 10.533927 4.841950 3.481944 41 H 10.143183 8.746785 8.094937 2.463343 5.634117 42 H 4.202122 2.490420 2.046795 4.746051 11.935385 43 H 4.000006 3.233960 2.078026 4.609264 11.868562 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249276 3.197754 1.546399 0.000000 15 C 3.984046 3.592354 2.540080 1.555157 0.000000 16 C 4.081723 3.709263 3.552287 2.553961 1.394116 17 C 4.485630 4.663093 4.678778 3.815436 2.384124 18 C 4.847800 5.426175 5.058392 4.340417 2.785649 19 C 4.741971 5.335279 4.410792 3.855618 2.433616 20 C 4.282417 4.464681 3.141439 2.575060 1.390604 21 C 5.592756 4.603354 2.497442 1.472522 2.425417 22 C 6.770790 5.501938 3.562968 2.556026 3.608964 23 C 8.786020 7.184750 5.606674 4.706807 5.825929 24 C 8.968064 7.606337 5.666943 4.772798 5.748174 25 C 10.324671 9.031847 6.987475 6.140734 7.022879 26 C 11.442088 10.006124 8.098160 7.267250 8.223399 27 C 12.700819 11.326662 9.333764 8.525220 9.418233 28 C 12.948108 11.755963 9.596194 8.809801 9.573121 29 C 11.978231 10.945869 8.685511 7.912896 8.569991 30 C 10.639245 9.576092 7.346319 6.542738 7.242261 31 C 14.317995 13.163543 10.968465 10.203218 10.926074 32 H 1.077335 3.125969 4.441443 5.199539 4.728759 33 H 3.142880 1.075933 2.840743 3.308823 3.995761 34 H 4.282108 3.495289 3.790393 2.785244 2.174722 35 H 5.598798 6.358745 6.126812 5.422442 3.867315 36 H 5.844247 5.198172 2.903765 2.187073 2.666865 37 H 9.624070 7.911682 6.513326 5.650287 6.786145 38 H 11.426893 9.846742 8.134384 7.308614 8.355210 39 H 13.573567 12.114423 10.208663 9.407718 10.344268 40 H 12.357067 11.479123 9.141021 8.408391 8.944435 41 H 9.923943 9.025095 6.717560 5.936744 6.512912 42 H 3.739528 3.331358 1.083224 2.176254 2.843717 43 H 4.119797 2.786502 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550702 4.677725 4.974499 4.273515 2.991215 22 C 4.497211 5.667527 6.084632 5.491586 4.283302 23 C 6.433446 7.632064 8.226978 7.791537 6.642431 24 C 6.547995 7.637599 8.002289 7.396744 6.291635 25 C 7.853334 8.855834 9.102860 8.433915 7.407384 26 C 8.964080 10.004516 10.345980 9.747416 8.710722 27 C 10.189041 11.167669 11.419654 10.775172 9.795622 28 C 10.430978 11.308470 11.391165 10.650544 9.754432 29 C 9.500120 10.312214 10.280143 9.467316 8.615190 30 C 8.177337 9.045241 9.079717 8.286938 7.365947 31 C 11.789940 12.620300 12.642752 11.881127 11.038015 32 H 4.729232 4.848762 5.041815 5.011858 4.815542 33 H 4.036450 5.143750 6.065115 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948716 4.855136 4.842916 3.902199 2.688039 37 H 7.290113 8.496609 9.169825 8.804048 7.668150 38 H 8.999364 10.108084 10.586724 10.078861 8.998280 39 H 11.063573 12.066970 12.379546 11.778179 10.786654 40 H 9.919654 10.634326 10.463409 9.584557 8.825386 41 H 7.519207 8.317545 8.238562 7.371682 6.491840 42 H 4.060299 5.003692 5.087462 4.185638 2.943758 43 H 4.395974 5.619329 6.096596 5.470390 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792431 3.598290 2.551851 1.467538 0.000000 26 C 6.004180 4.716136 3.012332 2.499826 1.397100 27 C 7.200494 5.971301 4.393824 3.765317 2.413226 28 C 7.394433 6.315386 5.204326 4.250429 2.783114 29 C 6.455593 5.537948 4.960781 3.745437 2.413816 30 C 5.092611 4.157582 3.789333 2.470634 1.398124 31 C 8.773063 7.727935 6.606959 5.678413 4.211122 32 H 6.503656 7.732524 9.807535 9.938760 11.272442 33 H 4.631631 5.287277 6.662882 7.261676 8.710589 34 H 3.879965 4.602661 6.243942 6.587558 7.955473 35 H 6.012228 7.084227 9.178124 8.922910 9.965457 36 H 1.080704 2.083065 4.441432 3.854081 4.912416 37 H 4.818310 3.473108 1.077488 2.232654 2.933936 38 H 6.183196 4.826872 2.704195 2.736410 2.159553 39 H 8.131416 6.855859 5.044654 4.638417 3.393148 40 H 6.937093 6.179307 5.903194 4.610612 3.394477 41 H 4.466055 3.771741 4.062183 2.659465 2.142663 42 H 2.683857 3.863077 6.046910 5.865850 7.061312 43 H 2.811376 3.521795 5.224714 5.426342 6.748054 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423535 13.663364 13.857824 12.841814 11.519269 33 H 9.571735 10.922366 11.468961 10.768541 9.397755 34 H 8.950854 10.230301 10.611997 9.794536 8.452740 35 H 11.205037 12.235153 12.155563 11.027884 9.879929 36 H 6.234440 7.305034 7.293899 6.206736 4.909735 37 H 2.874395 4.204697 5.250115 5.291918 4.306345 38 H 1.080104 2.124025 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256104 9.406234 9.520419 8.510181 7.224786 43 H 7.745621 8.999762 9.366543 8.566506 7.241157 31 32 33 34 35 31 C 0.000000 32 H 15.211905 0.000000 33 H 12.888572 4.154640 0.000000 34 H 11.997306 5.009410 3.572255 0.000000 35 H 13.365386 5.625239 7.019789 4.248423 0.000000 36 H 8.610300 6.655278 5.400993 4.512645 5.829791 37 H 6.580145 10.663072 7.284527 6.992194 10.106251 38 H 4.566832 12.441869 9.307482 8.857442 11.472540 39 H 2.665477 14.556783 11.644472 11.036665 13.196269 40 H 2.667042 13.167240 11.389162 10.313656 11.154573 41 H 4.582822 10.756412 8.957259 7.908351 9.025040 42 H 10.843715 4.579111 3.826537 4.525508 6.120840 43 H 10.742678 5.144391 2.779159 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585169 2.201496 0.000000 39 H 8.301857 4.644656 2.446031 0.000000 40 H 6.531424 6.313596 4.946141 4.292323 0.000000 41 H 4.104432 4.788719 4.288762 4.944385 2.472119 42 H 2.671296 7.015215 8.421331 10.333213 8.852939 43 H 3.371086 6.043240 7.693384 9.814041 9.103047 41 42 43 41 H 0.000000 42 H 6.493633 0.000000 43 H 6.735260 1.779717 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): 0.3356621 0.0584122 0.0556087 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 2821.9891208805 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 = 2821.9539307580 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 2852 2705. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2870 281. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.42D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001221 -0.000000265 -0.000000570 2 9 -0.000001743 0.000002887 0.000000626 3 9 0.000001044 -0.000000006 0.000000398 4 8 -0.000001630 0.000000079 -0.000000590 5 1 -0.000001761 0.000000694 -0.000000358 6 7 -0.000002466 -0.000000421 -0.000001129 7 7 -0.000000861 -0.000000648 -0.000000617 8 7 -0.000001228 -0.000000775 -0.000000811 9 7 0.000000610 -0.000000298 0.000000114 10 7 0.000003634 -0.000000761 0.000001052 11 6 -0.000001570 -0.000000433 -0.000000805 12 6 -0.000002166 -0.000000646 -0.000001139 13 6 -0.000000643 -0.000000957 -0.000000685 14 6 -0.000000696 -0.000000050 -0.000000321 15 6 -0.000000491 0.000000727 0.000000159 16 6 -0.000001205 0.000001493 0.000000213 17 6 -0.000001041 0.000002185 0.000000578 18 6 -0.000000152 0.000002195 0.000000925 19 6 0.000000562 0.000001524 0.000000859 20 6 0.000000352 0.000000719 0.000000488 21 6 0.000000031 -0.000000159 -0.000000044 22 6 -0.000000106 -0.000000222 -0.000000125 23 6 -0.000000608 -0.000000371 -0.000000425 24 6 0.000000353 -0.000000373 -0.000000052 25 6 0.000001031 -0.000000468 0.000000185 26 6 0.000000773 -0.000000603 0.000000019 27 6 0.000001430 -0.000000696 0.000000247 28 6 0.000002383 -0.000000617 0.000000645 29 6 0.000002670 -0.000000473 0.000000796 30 6 0.000001991 -0.000000407 0.000000578 31 6 0.000003074 -0.000000694 0.000000880 32 1 -0.000001540 -0.000000279 -0.000000714 33 1 -0.000002631 -0.000000713 -0.000001331 34 1 -0.000001928 0.000001507 -0.000000064 35 1 -0.000000027 0.000002814 0.000001254 36 1 0.000000756 -0.000000207 0.000000200 37 1 -0.000001019 -0.000000430 -0.000000598 38 1 0.000000035 -0.000000651 -0.000000270 39 1 0.000001228 -0.000000789 0.000000119 40 1 0.000003392 -0.000000431 0.000001109 41 1 0.000002194 -0.000000299 0.000000712 42 1 0.000000078 -0.000001185 -0.000000500 43 1 -0.000000890 -0.000001494 -0.000001007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003634 RMS 0.000001160 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 0.000000011 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= -1.82D-12 DEPred=-3.62D-12 R= 5.03D-01 Trust test= 5.03D-01 RLast= 8.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00089 0.00346 0.00512 0.00618 0.00961 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01973 0.02088 0.02119 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02326 0.02383 0.02478 0.02504 0.02517 Eigenvalues --- 0.02724 0.02939 0.03939 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07141 0.07338 Eigenvalues --- 0.07947 0.08365 0.09125 0.11870 0.12707 Eigenvalues --- 0.14211 0.15808 0.15870 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16099 Eigenvalues --- 0.16142 0.16756 0.20178 0.21427 0.22088 Eigenvalues --- 0.22718 0.23006 0.23188 0.23739 0.23818 Eigenvalues --- 0.24025 0.24399 0.24804 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33117 0.34248 0.34730 Eigenvalues --- 0.34949 0.35365 0.35519 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38014 0.40979 Eigenvalues --- 0.41089 0.41391 0.42084 0.42497 0.42970 Eigenvalues --- 0.44026 0.45216 0.45580 0.46210 0.46382 Eigenvalues --- 0.46631 0.47178 0.47474 0.47844 0.49753 Eigenvalues --- 0.50297 0.52079 0.52447 0.52611 0.53458 Eigenvalues --- 0.53977 0.54752 0.55082 0.57035 0.57640 Eigenvalues --- 0.60902 0.67164 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-2.47807985D-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= 8.93653451D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002544 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 3.33857 -0.00000 0.00000 -0.00000 -0.00000 3.33857 R2 3.16845 -0.00000 0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 0.00000 0.00000 -0.00000 -0.00000 2.54961 R4 2.60348 0.00000 0.00000 0.00000 0.00000 2.60348 R5 1.82366 -0.00000 0.00000 -0.00000 -0.00000 1.82366 R6 2.66043 0.00000 0.00000 -0.00000 -0.00000 2.66043 R7 2.56481 -0.00000 0.00000 0.00000 0.00000 2.56481 R8 2.49036 -0.00000 0.00000 -0.00000 -0.00000 2.49036 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48893 -0.00000 0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 0.00000 0.00000 0.00000 0.00000 2.53972 R12 2.71945 0.00000 0.00000 -0.00000 -0.00000 2.71945 R13 2.53348 -0.00000 0.00000 -0.00000 -0.00000 2.53348 R14 2.51833 -0.00000 0.00000 0.00000 0.00000 2.51833 R15 2.19015 -0.00000 0.00000 0.00000 0.00000 2.19015 R16 2.03587 -0.00000 0.00000 -0.00000 -0.00000 2.03587 R17 2.03322 -0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92227 0.00000 0.00000 -0.00000 -0.00000 2.92227 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05588 0.00000 0.00000 -0.00000 -0.00000 2.05588 R21 2.93882 -0.00000 0.00000 -0.00000 -0.00000 2.93882 R22 2.78266 0.00000 0.00000 0.00000 0.00000 2.78266 R23 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R24 2.62786 0.00000 0.00000 0.00000 0.00000 2.62786 R25 2.61310 0.00000 0.00000 -0.00000 -0.00000 2.61310 R26 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R27 2.63003 0.00000 0.00000 0.00000 0.00000 2.63003 R28 2.61775 0.00000 0.00000 0.00000 0.00000 2.61775 R29 2.05252 -0.00000 0.00000 -0.00000 -0.00000 2.05252 R30 2.58171 0.00000 0.00000 0.00000 0.00000 2.58171 R31 2.60113 -0.00000 0.00000 0.00000 0.00000 2.60113 R32 2.04223 -0.00000 0.00000 -0.00000 -0.00000 2.04223 R33 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R34 2.03616 -0.00000 0.00000 -0.00000 -0.00000 2.03616 R35 2.77325 0.00000 0.00000 0.00000 0.00000 2.77325 R36 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R37 2.64207 0.00000 0.00000 0.00000 0.00000 2.64207 R38 2.61230 0.00000 0.00000 -0.00000 -0.00000 2.61230 R39 2.04110 -0.00000 0.00000 -0.00000 -0.00000 2.04110 R40 2.64058 0.00000 0.00000 -0.00000 -0.00000 2.64058 R41 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R42 2.64229 0.00000 0.00000 0.00000 0.00000 2.64229 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61004 0.00000 0.00000 -0.00000 -0.00000 2.61004 R45 2.04086 0.00000 0.00000 -0.00000 -0.00000 2.04086 R46 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 A1 1.55281 -0.00000 0.00000 0.00000 0.00000 1.55281 A2 1.90712 0.00000 0.00000 0.00000 0.00000 1.90712 A3 1.78887 -0.00000 0.00000 -0.00000 -0.00000 1.78887 A4 1.78510 0.00000 0.00000 0.00000 0.00000 1.78510 A5 1.91589 -0.00000 0.00000 -0.00000 -0.00000 1.91589 A6 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A7 2.25339 0.00000 0.00000 0.00000 0.00000 2.25339 A8 1.95723 -0.00000 0.00000 0.00000 0.00000 1.95723 A9 2.01034 -0.00000 0.00000 -0.00000 -0.00000 2.01034 A10 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 -0.00000 0.00000 -0.00000 -0.00000 2.12192 A12 1.92446 0.00000 0.00000 0.00000 0.00000 1.92446 A13 2.21970 -0.00000 0.00000 -0.00000 -0.00000 2.21970 A14 2.13902 -0.00000 0.00000 -0.00000 -0.00000 2.13902 A15 1.92989 0.00000 0.00000 -0.00000 -0.00000 1.92989 A16 1.87877 -0.00000 0.00000 0.00000 0.00000 1.87877 A17 1.91740 0.00000 0.00000 0.00000 0.00000 1.91740 A18 1.92798 -0.00000 0.00000 0.00000 0.00000 1.92798 A19 1.88826 -0.00000 0.00000 -0.00000 -0.00000 1.88826 A20 1.92181 -0.00000 0.00000 -0.00000 -0.00000 1.92181 A21 1.83125 0.00000 0.00000 -0.00000 -0.00000 1.83125 A22 1.95281 -0.00000 0.00000 -0.00000 -0.00000 1.95281 A23 1.95658 -0.00000 0.00000 0.00000 0.00000 1.95658 A24 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A25 1.94803 0.00000 0.00000 0.00000 0.00000 1.94803 A26 1.85764 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2.04278 A45 2.01429 0.00000 0.00000 0.00000 0.00000 2.01429 A46 1.96825 0.00000 0.00000 -0.00000 -0.00000 1.96825 A47 2.19335 0.00000 0.00000 0.00000 0.00000 2.19335 A48 2.12024 -0.00000 0.00000 0.00000 0.00000 2.12024 A49 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A50 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10017 A51 2.22961 0.00000 0.00000 0.00000 0.00000 2.22961 A52 1.99306 -0.00000 0.00000 -0.00000 -0.00000 1.99306 A53 2.10157 -0.00000 0.00000 -0.00000 -0.00000 2.10157 A54 2.18851 0.00000 0.00000 0.00000 0.00000 2.18851 A55 2.12087 0.00000 0.00000 0.00000 0.00000 2.12087 A56 2.07865 -0.00000 0.00000 -0.00000 -0.00000 2.07865 A57 2.08366 -0.00000 0.00000 -0.00000 -0.00000 2.08366 A58 2.10324 0.00000 0.00000 0.00000 0.00000 2.10324 A59 2.10828 0.00000 0.00000 0.00000 0.00000 2.10828 A60 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07165 A61 2.08848 0.00000 0.00000 0.00000 0.00000 2.08848 A62 2.09983 0.00000 0.00000 -0.00000 -0.00000 2.09983 A63 2.09488 -0.00000 0.00000 0.00000 0.00000 2.09488 A64 2.09907 -0.00000 0.00000 -0.00000 -0.00000 2.09907 A65 2.09150 0.00000 0.00000 0.00000 0.00000 2.09150 A66 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A67 2.08761 -0.00000 0.00000 0.00000 0.00000 2.08761 A68 2.09416 0.00000 0.00000 -0.00000 -0.00000 2.09416 A69 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A70 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A71 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A73 3.14200 0.00000 0.00000 -0.00000 -0.00000 3.14200 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00594 0.00000 0.00000 0.00000 0.00000 -0.00594 D2 3.08046 0.00000 0.00000 0.00000 0.00000 3.08046 D3 0.00231 -0.00000 0.00000 0.00000 0.00000 0.00231 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13793 D5 -2.84931 -0.00000 0.00000 -0.00000 -0.00000 -2.84931 D6 -0.76889 0.00000 0.00000 -0.00000 -0.00000 -0.76889 D7 1.31659 -0.00000 0.00000 -0.00000 -0.00000 1.31659 D8 0.00314 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0.00000 -0.00000 -0.00000 0.00804 D27 -3.08098 -0.00000 0.00000 -0.00000 -0.00000 -3.08098 D28 -0.00635 0.00000 0.00000 0.00000 0.00000 -0.00634 D29 -3.13879 0.00000 0.00000 -0.00000 -0.00000 -3.13879 D30 1.21141 0.00000 0.00000 0.00000 0.00000 1.21141 D31 -0.89141 0.00000 0.00000 0.00000 0.00000 -0.89141 D32 -2.94889 0.00000 0.00000 0.00000 0.00000 -2.94889 D33 -2.99383 -0.00000 0.00000 0.00000 0.00000 -2.99383 D34 1.18653 0.00000 0.00000 0.00000 0.00000 1.18653 D35 -0.87095 -0.00000 0.00000 0.00000 0.00000 -0.87095 D36 -0.88908 -0.00000 0.00000 0.00000 0.00000 -0.88908 D37 -2.99190 0.00000 0.00000 0.00000 0.00000 -2.99190 D38 1.23380 -0.00000 0.00000 0.00000 0.00000 1.23380 D39 -0.06905 -0.00000 0.00000 0.00000 0.00000 -0.06905 D40 -3.12420 -0.00000 0.00000 0.00000 0.00000 -3.12420 D41 1.95869 -0.00000 0.00000 0.00000 0.00000 1.95869 D42 -1.09646 -0.00000 0.00000 0.00000 0.00000 -1.09646 D43 -2.21183 0.00000 0.00000 0.00000 0.00000 -2.21183 D44 1.01621 0.00000 0.00000 0.00000 0.00000 1.01622 D45 0.10710 -0.00000 0.00000 -0.00000 -0.00000 0.10710 D46 -3.02570 -0.00000 0.00000 -0.00000 -0.00000 -3.02571 D47 -1.94156 -0.00000 0.00000 -0.00000 -0.00000 -1.94156 D48 1.20882 -0.00000 0.00000 -0.00000 -0.00000 1.20882 D49 2.24751 -0.00000 0.00000 -0.00000 -0.00000 2.24751 D50 -0.88530 -0.00000 0.00000 -0.00000 -0.00000 -0.88530 D51 -3.08673 -0.00000 0.00000 -0.00000 -0.00000 -3.08673 D52 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D53 -0.02846 -0.00000 0.00000 0.00000 0.00000 -0.02846 D54 3.05321 0.00000 0.00000 0.00000 0.00000 3.05321 D55 0.03888 0.00000 0.00000 0.00000 0.00000 0.03888 D56 3.13427 0.00000 0.00000 0.00000 0.00000 3.13427 D57 -3.01772 0.00000 0.00000 0.00000 0.00000 -3.01772 D58 0.07767 -0.00000 0.00000 0.00000 0.00000 0.07767 D59 3.13592 0.00000 0.00000 0.00000 0.00000 3.13592 D60 -0.05089 0.00000 0.00000 -0.00000 -0.00000 -0.05089 D61 0.05206 -0.00000 0.00000 0.00000 0.00000 0.05206 D62 -3.13475 -0.00000 0.00000 -0.00000 -0.00000 -3.13475 D63 -3.10158 -0.00000 0.00000 -0.00000 -0.00000 -3.10158 D64 0.08206 -0.00000 0.00000 0.00000 0.00000 0.08206 D65 0.08592 -0.00000 0.00000 0.00000 0.00000 0.08592 D66 -3.01363 -0.00000 0.00000 0.00000 0.00000 -3.01363 D67 -0.03782 -0.00000 0.00000 -0.00000 -0.00000 -0.03782 D68 3.05958 -0.00000 0.00000 -0.00000 -0.00000 3.05958 D69 3.05048 -0.00000 0.00000 -0.00000 -0.00000 3.05048 D70 -0.04363 0.00000 0.00000 -0.00000 -0.00000 -0.04363 D71 0.08518 -0.00000 0.00000 0.00000 0.00000 0.08518 D72 -3.11610 0.00000 0.00000 0.00000 0.00000 -3.11610 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01683 -0.00000 0.00000 0.00000 0.00000 0.01683 D75 0.00174 -0.00000 0.00000 -0.00000 -0.00000 0.00174 D76 3.13365 -0.00000 0.00000 0.00000 0.00000 3.13365 D77 -3.13333 0.00000 0.00000 -0.00000 -0.00000 -3.13333 D78 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D79 -3.08871 -0.00000 0.00000 -0.00004 -0.00004 -3.08875 D80 0.05393 -0.00000 0.00000 -0.00004 -0.00004 0.05389 D81 0.06312 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0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D106 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 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 0.000025 0.000004 NO Predicted change in Energy=-3.374831D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232997 5.345030 7.761934 2 9 0 -0.190510 7.364946 1.404123 3 9 0 2.984915 10.101591 4.850506 4 8 0 2.750460 5.900376 5.089310 5 1 0 1.807521 5.708601 5.015880 6 7 0 4.881590 6.221712 1.538578 7 7 0 4.823720 8.230833 2.567274 8 7 0 4.701907 7.230231 3.467402 9 7 0 1.897491 7.717778 8.766771 10 7 0 -0.126127 9.166921 15.928868 11 6 0 4.932422 7.573724 1.431009 12 6 0 4.726903 6.044484 2.835254 13 6 0 4.432868 7.515270 4.852067 14 6 0 2.936214 7.293472 5.171724 15 6 0 2.054723 8.057729 4.143425 16 6 0 1.276309 7.346428 3.231460 17 6 0 0.556276 8.057437 2.289050 18 6 0 0.540319 9.448879 2.264298 19 6 0 1.343752 10.158558 3.141665 20 6 0 2.091766 9.443498 4.033641 21 6 0 2.580969 7.822247 6.499324 22 6 0 2.227455 7.106035 7.620356 23 6 0 1.797237 5.503446 9.373221 24 6 0 1.660103 6.849269 9.749259 25 6 0 1.279791 7.324116 11.084756 26 6 0 1.086432 6.437879 12.147340 27 6 0 0.724760 6.907747 13.396084 28 6 0 0.552446 8.280027 13.595319 29 6 0 0.745442 9.175295 12.538756 30 6 0 1.106545 8.695446 11.294973 31 6 0 0.178041 8.769364 14.883566 32 1 0 5.059803 8.087038 0.492428 33 1 0 4.632994 5.108155 3.356886 34 1 0 1.257850 6.267782 3.199761 35 1 0 -0.142558 9.934014 1.572894 36 1 0 2.587619 8.896364 6.618275 37 1 0 1.651099 4.629205 9.985859 38 1 0 1.220023 5.374654 12.011953 39 1 0 0.576696 6.220009 14.215261 40 1 0 0.611384 10.235038 12.697902 41 1 0 1.257386 9.376962 10.471299 42 1 0 4.710496 8.546199 5.035050 43 1 0 5.017471 6.852214 5.486242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097549 0.000000 3 F 5.627315 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802503 4.447515 4.551040 0.965040 0.000000 6 N 6.820100 5.201083 5.442399 4.153633 4.669562 7 N 6.482607 5.219692 3.477656 4.011247 4.631931 8 N 5.300236 5.311404 3.620186 2.864829 3.618095 9 N 2.598499 7.661124 4.711920 4.189777 4.256063 10 N 9.320469 14.636238 11.544795 11.680800 11.610008 11 C 7.234264 5.127255 4.677163 4.576486 5.108326 12 C 5.566055 5.288922 4.853440 3.001310 3.659335 13 C 4.244609 5.769449 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407840 1.951935 15 C 4.525939 3.608988 2.354272 2.456200 2.518072 16 C 5.044407 2.343300 3.623751 2.777732 2.479681 17 C 6.334114 1.349196 4.078959 4.160386 3.810282 18 C 7.066169 2.369977 3.618087 5.045522 4.813179 19 C 6.731099 3.630053 2.369978 4.889199 4.850761 20 C 5.542341 4.055062 1.377705 3.755267 3.872343 21 C 2.802119 5.818186 2.842038 2.389656 2.695612 22 C 1.766696 6.674963 4.149599 2.851902 2.985375 23 C 1.676672 8.421569 6.558084 4.406595 4.362180 24 C 2.557422 8.563409 6.027480 4.878976 4.871112 25 C 3.983282 9.791736 7.034749 6.335241 6.302353 26 C 4.662695 10.858487 8.382769 7.271430 7.204828 27 C 6.038254 12.035525 9.398715 8.609341 8.534527 28 C 6.742911 12.248045 9.257795 9.101989 9.044016 29 C 6.300935 11.319603 8.061169 8.380898 8.351027 30 C 4.997655 10.063871 6.858329 7.001795 6.988536 31 C 8.164959 13.557418 10.503127 10.525013 10.459193 32 H 8.267717 5.377582 5.230337 5.589801 6.057715 33 H 5.022005 5.672088 5.466395 2.678216 3.331080 34 H 4.755608 2.554570 4.517278 2.435830 1.978158 35 H 8.062646 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103328 2.176103 3.367521 3.652130 37 H 2.407666 9.193584 7.622200 5.176936 5.088247 38 H 4.369171 10.884710 8.760428 7.109262 7.028635 39 H 6.719699 12.885058 10.419445 9.386714 9.295434 40 H 7.134816 11.680321 8.199578 9.014190 8.996268 41 H 4.954691 9.399909 5.924758 6.578885 6.597054 42 H 4.880715 6.212797 2.330436 3.293185 4.059507 43 H 3.899189 6.636991 3.885086 2.490560 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961773 6.874577 6.015461 0.000000 10 N 15.518760 14.279686 13.503659 7.582260 0.000000 11 C 1.357237 1.317083 2.077985 7.940087 15.437458 12 C 1.317841 2.204837 1.343961 6.781473 14.308887 13 C 3.585227 2.425917 1.439071 4.668411 12.091646 14 C 4.258275 3.350297 2.454870 3.766078 11.340365 15 C 4.259972 3.190856 2.854705 4.638494 12.036739 16 C 4.138706 3.715837 3.435680 5.582423 12.903689 17 C 4.758302 4.280018 4.388512 6.623828 13.701870 18 C 5.457830 4.463514 4.867102 6.864459 13.683718 19 C 5.530366 4.019481 4.467484 6.156773 12.909548 20 C 4.938458 3.329319 3.468719 5.041664 12.103386 21 C 5.697680 4.545095 3.747187 2.370522 9.902163 22 C 6.694362 5.791321 4.835842 1.340661 8.877948 23 C 8.450489 7.932159 6.804233 2.298064 7.752219 24 C 8.842346 7.968570 6.989952 1.332645 6.837375 25 C 10.262444 9.269793 8.351274 2.430962 5.370098 26 C 11.269240 10.438375 9.436144 3.704619 4.818498 27 C 12.583732 11.653976 10.700487 4.843757 3.498982 28 C 12.974712 11.826411 10.995218 5.043822 2.586985 29 C 12.117561 10.814565 10.085949 4.204693 3.500366 30 C 10.749771 9.497684 8.737526 2.823692 4.818168 31 C 14.377156 13.174346 12.375908 6.440304 1.158976 32 H 2.146073 2.093179 3.116517 8.865739 16.320040 33 H 2.146638 3.226606 2.126069 6.599998 14.041992 34 H 3.986620 4.119349 3.586010 5.788198 13.128235 35 H 6.246954 5.343551 5.862461 7.799063 14.376463 36 H 6.182182 4.674793 4.144178 2.545855 9.701792 37 H 9.183066 8.835873 7.652650 3.329590 7.685620 38 H 11.127271 10.504587 9.411484 4.059605 5.615660 39 H 13.387696 12.560105 11.556573 5.802917 3.480617 40 H 12.604442 11.153037 10.533916 4.841948 3.481945 41 H 10.143173 8.746769 8.094922 2.463340 5.634117 42 H 4.202122 2.490420 2.046795 4.746054 11.935388 43 H 4.000006 3.233961 2.078026 4.609268 11.868568 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513405 0.000000 14 C 4.249276 3.197754 1.546399 0.000000 15 C 3.984045 3.592354 2.540081 1.555157 0.000000 16 C 4.081722 3.709263 3.552287 2.553961 1.394116 17 C 4.485629 4.663094 4.678778 3.815436 2.384124 18 C 4.847799 5.426175 5.058393 4.340417 2.785649 19 C 4.741969 5.335279 4.410792 3.855618 2.433616 20 C 4.282415 4.464680 3.141439 2.575060 1.390604 21 C 5.592755 4.603355 2.497443 1.472522 2.425417 22 C 6.770790 5.501939 3.562969 2.556026 3.608962 23 C 8.786021 7.184753 5.606677 4.706807 5.825927 24 C 8.968065 7.606340 5.666946 4.772798 5.748172 25 C 10.324672 9.031850 6.987478 6.140734 7.022876 26 C 11.442095 10.006135 8.098174 7.267252 8.223391 27 C 12.700826 11.326672 9.333776 8.525222 9.418225 28 C 12.948108 11.755966 9.596197 8.809801 9.573117 29 C 11.978225 10.945865 8.685504 7.912894 8.569992 30 C 10.639239 9.576087 7.346311 6.542736 7.242263 31 C 14.317995 13.163546 10.968468 10.203217 10.926070 32 H 1.077335 3.125969 4.441443 5.199538 4.728757 33 H 3.142880 1.075933 2.840743 3.308824 3.995762 34 H 4.282108 3.495290 3.790393 2.785244 2.174722 35 H 5.598797 6.358746 6.126812 5.422442 3.867315 36 H 5.844245 5.198172 2.903765 2.187073 2.666865 37 H 9.624071 7.911684 6.513328 5.650286 6.786142 38 H 11.426907 9.846760 8.134407 7.308618 8.355199 39 H 13.573577 12.114437 10.208681 9.407720 10.344257 40 H 12.357056 11.479114 9.141007 8.408388 8.944439 41 H 9.923931 9.025084 6.717541 5.936740 6.512919 42 H 3.739528 3.331358 1.083224 2.176254 2.843718 43 H 4.119797 2.786502 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550701 4.677724 4.974498 4.273515 2.991214 22 C 4.497208 5.667524 6.084629 5.491584 4.283301 23 C 6.433442 7.632059 8.226973 7.791534 6.642429 24 C 6.547990 7.637593 8.002283 7.396740 6.291633 25 C 7.853329 8.855827 9.102852 8.433910 7.407381 26 C 8.964064 10.004495 10.345960 9.747402 8.710714 27 C 10.189025 11.167648 11.419634 10.775158 9.795615 28 C 10.430972 11.308461 11.391155 10.650536 9.754427 29 C 9.500123 10.312219 10.280147 9.467317 8.615189 30 C 8.177342 9.045248 9.079724 8.286941 7.365948 31 C 11.789933 12.620290 12.642742 11.881118 11.038010 32 H 4.729231 4.848761 5.041812 5.011855 4.815540 33 H 4.036451 5.143751 6.065116 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948715 4.855135 4.842915 3.902199 2.688039 37 H 7.290108 8.496604 9.169820 8.804045 7.668148 38 H 8.999340 10.108052 10.586694 10.078842 8.998271 39 H 11.063551 12.066941 12.379518 11.778161 10.786644 40 H 9.919663 10.634339 10.463421 9.584564 8.825388 41 H 7.519222 8.317566 8.238582 7.371695 6.491845 42 H 4.060300 5.003693 5.087463 4.185639 2.943758 43 H 4.395974 5.619329 6.096597 5.470390 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515219 2.218117 1.404084 0.000000 25 C 4.792430 3.598290 2.551851 1.467539 0.000000 26 C 6.004182 4.716137 3.012333 2.499826 1.397100 27 C 7.200495 5.971301 4.393825 3.765318 2.413226 28 C 7.394432 6.315386 5.204328 4.250430 2.783114 29 C 6.455590 5.537947 4.960783 3.745437 2.413816 30 C 5.092609 4.157581 3.789335 2.470634 1.398124 31 C 8.773062 7.727935 6.606960 5.678414 4.211122 32 H 6.503655 7.732524 9.807536 9.938760 11.272442 33 H 4.631632 5.287279 6.662886 7.261680 8.710593 34 H 3.879964 4.602658 6.243937 6.587553 7.955468 35 H 6.012227 7.084224 9.178118 8.922903 9.965449 36 H 1.080704 2.083065 4.441432 3.854082 4.912416 37 H 4.818310 3.473108 1.077488 2.232655 2.933938 38 H 6.183200 4.826875 2.704195 2.736411 2.159554 39 H 8.131418 6.855860 5.044655 4.638417 3.393148 40 H 6.937089 6.179305 5.903196 4.610612 3.394477 41 H 4.466050 3.771739 4.062185 2.659465 2.142663 42 H 2.683857 3.863078 6.046912 5.865853 7.061315 43 H 2.811377 3.521798 5.224719 5.426347 6.748060 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785012 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423541 13.663369 13.857824 12.841808 11.519262 33 H 9.571747 10.922377 11.468965 10.768539 9.397751 34 H 8.950837 10.230285 10.611991 9.794540 8.452746 35 H 11.205012 12.235128 12.155551 11.027889 9.879936 36 H 6.234443 7.305035 7.293898 6.206732 4.909731 37 H 2.874396 4.204699 5.250119 5.291922 4.306349 38 H 1.080104 2.124024 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139423 1.079656 42 H 8.256120 9.406248 9.520422 8.510171 7.224775 43 H 7.745642 8.999781 9.366549 8.566498 7.241147 31 32 33 34 35 31 C 0.000000 32 H 15.211904 0.000000 33 H 12.888577 4.154640 0.000000 34 H 11.997300 5.009410 3.572257 0.000000 35 H 13.365373 5.625237 7.019790 4.248423 0.000000 36 H 8.610298 6.655276 5.400994 4.512644 5.829790 37 H 6.580149 10.663072 7.284530 6.992189 10.106245 38 H 4.566831 12.441881 9.307501 8.857417 11.472504 39 H 2.665477 14.556792 11.644487 11.036643 13.196235 40 H 2.667042 13.167229 11.389155 10.313666 11.154589 41 H 4.582822 10.756401 8.957249 7.908367 9.025064 42 H 10.843718 4.579111 3.826537 4.525509 6.120841 43 H 10.742684 5.144391 2.779158 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585175 2.201494 0.000000 39 H 8.301860 4.644657 2.446030 0.000000 40 H 6.531418 6.313601 4.946141 4.292323 0.000000 41 H 4.104424 4.788723 4.288762 4.944385 2.472119 42 H 2.671296 7.015217 8.421358 10.333234 8.852920 43 H 3.371087 6.043243 7.693419 9.814068 9.103029 41 42 43 41 H 0.000000 42 H 6.493608 0.000000 43 H 6.735235 1.779717 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): 0.3356619 0.0584122 0.0556087 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 2821.9892594824 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 = 2821.9540693581 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= 0.000038 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3041. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1689 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 754. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1756 1272. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.42D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001188 -0.000000250 -0.000000583 2 9 -0.000001738 0.000002894 0.000000628 3 9 0.000001005 -0.000000039 0.000000368 4 8 -0.000001609 0.000000066 -0.000000588 5 1 -0.000001768 0.000000708 -0.000000370 6 7 -0.000002415 -0.000000427 -0.000001125 7 7 -0.000000826 -0.000000634 -0.000000609 8 7 -0.000001230 -0.000000799 -0.000000836 9 7 0.000000634 -0.000000281 0.000000106 10 7 0.000003635 -0.000000759 0.000001058 11 6 -0.000001625 -0.000000426 -0.000000806 12 6 -0.000002195 -0.000000646 -0.000001116 13 6 -0.000000645 -0.000000957 -0.000000666 14 6 -0.000000692 -0.000000088 -0.000000277 15 6 -0.000000509 0.000000794 0.000000135 16 6 -0.000001240 0.000001482 0.000000181 17 6 -0.000001031 0.000002188 0.000000585 18 6 -0.000000135 0.000002212 0.000000941 19 6 0.000000581 0.000001406 0.000000895 20 6 0.000000387 0.000000809 0.000000481 21 6 0.000000033 -0.000000175 -0.000000079 22 6 -0.000000106 -0.000000213 -0.000000154 23 6 -0.000000665 -0.000000376 -0.000000398 24 6 0.000000334 -0.000000388 -0.000000022 25 6 0.000001048 -0.000000465 0.000000195 26 6 0.000000777 -0.000000602 0.000000030 27 6 0.000001450 -0.000000667 0.000000249 28 6 0.000002386 -0.000000620 0.000000629 29 6 0.000002644 -0.000000489 0.000000812 30 6 0.000001980 -0.000000406 0.000000586 31 6 0.000003074 -0.000000699 0.000000860 32 1 -0.000001535 -0.000000279 -0.000000717 33 1 -0.000002637 -0.000000715 -0.000001332 34 1 -0.000001931 0.000001508 -0.000000067 35 1 -0.000000033 0.000002820 0.000001247 36 1 0.000000766 -0.000000197 0.000000204 37 1 -0.000001025 -0.000000436 -0.000000575 38 1 0.000000059 -0.000000664 -0.000000283 39 1 0.000001237 -0.000000788 0.000000122 40 1 0.000003384 -0.000000438 0.000001105 41 1 0.000002181 -0.000000298 0.000000701 42 1 0.000000074 -0.000001177 -0.000000500 43 1 -0.000000888 -0.000001491 -0.000001013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003635 RMS 0.000001160 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 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= -1.23D-11 DEPred=-3.37D-12 R= 3.64D+00 Trust test= 3.64D+00 RLast= 8.37D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00089 0.00346 0.00512 0.00618 0.00961 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01973 0.02088 0.02119 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02326 0.02383 0.02478 0.02504 0.02517 Eigenvalues --- 0.02724 0.02939 0.03939 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07141 0.07338 Eigenvalues --- 0.07947 0.08365 0.09125 0.11870 0.12707 Eigenvalues --- 0.14211 0.15808 0.15870 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16099 Eigenvalues --- 0.16142 0.16756 0.20178 0.21427 0.22088 Eigenvalues --- 0.22718 0.23006 0.23188 0.23739 0.23818 Eigenvalues --- 0.24025 0.24399 0.24804 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33117 0.34248 0.34730 Eigenvalues --- 0.34949 0.35365 0.35519 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38014 0.40979 Eigenvalues --- 0.41089 0.41391 0.42084 0.42497 0.42970 Eigenvalues --- 0.44026 0.45216 0.45580 0.46210 0.46382 Eigenvalues --- 0.46631 0.47178 0.47474 0.47844 0.49753 Eigenvalues --- 0.50297 0.52079 0.52447 0.52611 0.53458 Eigenvalues --- 0.53977 0.54752 0.55082 0.57035 0.57640 Eigenvalues --- 0.60902 0.67164 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-3.56786537D-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= 8.93653451D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003097 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 3.33857 0.00000 0.00000 0.00000 0.00000 3.33857 R2 3.16845 0.00000 0.00000 0.00000 0.00000 3.16845 R3 2.54961 -0.00000 0.00000 0.00000 0.00000 2.54961 R4 2.60348 -0.00000 0.00000 -0.00000 -0.00000 2.60348 R5 1.82366 0.00000 0.00000 0.00000 0.00000 1.82366 R6 2.66043 -0.00000 0.00000 0.00000 0.00000 2.66043 R7 2.56481 0.00000 0.00000 -0.00000 -0.00000 2.56481 R8 2.49036 0.00000 0.00000 0.00000 0.00000 2.49036 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48893 0.00000 0.00000 0.00000 0.00000 2.48893 R11 2.53972 -0.00000 0.00000 -0.00000 -0.00000 2.53972 R12 2.71945 -0.00000 0.00000 0.00000 0.00000 2.71945 R13 2.53348 0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.51833 0.00000 0.00000 -0.00000 -0.00000 2.51833 R15 2.19015 0.00000 0.00000 -0.00000 -0.00000 2.19015 R16 2.03587 0.00000 0.00000 0.00000 0.00000 2.03587 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92227 -0.00000 0.00000 0.00000 0.00000 2.92227 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05588 -0.00000 0.00000 0.00000 0.00000 2.05588 R21 2.93882 0.00000 0.00000 0.00000 0.00000 2.93882 R22 2.78266 -0.00000 0.00000 -0.00000 -0.00000 2.78266 R23 2.63450 0.00000 0.00000 -0.00000 -0.00000 2.63450 R24 2.62786 -0.00000 0.00000 -0.00000 -0.00000 2.62786 R25 2.61310 -0.00000 0.00000 0.00000 0.00000 2.61310 R26 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R27 2.63003 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R28 2.61775 -0.00000 0.00000 -0.00000 -0.00000 2.61775 R29 2.05252 0.00000 0.00000 0.00000 0.00000 2.05252 R30 2.58171 -0.00000 0.00000 -0.00000 -0.00000 2.58171 R31 2.60113 0.00000 0.00000 -0.00000 -0.00000 2.60113 R32 2.04223 0.00000 0.00000 -0.00000 -0.00000 2.04223 R33 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R34 2.03616 0.00000 0.00000 0.00000 0.00000 2.03616 R35 2.77325 -0.00000 0.00000 -0.00000 -0.00000 2.77325 R36 2.64014 -0.00000 0.00000 -0.00000 -0.00000 2.64014 R37 2.64207 -0.00000 0.00000 -0.00000 -0.00000 2.64207 R38 2.61230 -0.00000 0.00000 0.00000 0.00000 2.61230 R39 2.04110 0.00000 0.00000 0.00000 0.00000 2.04110 R40 2.64058 -0.00000 0.00000 0.00000 0.00000 2.64058 R41 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R42 2.64229 -0.00000 0.00000 -0.00000 -0.00000 2.64229 R43 2.69855 -0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61004 -0.00000 0.00000 0.00000 0.00000 2.61004 R45 2.04086 -0.00000 0.00000 0.00000 0.00000 2.04086 R46 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 A1 1.55281 0.00000 0.00000 -0.00000 -0.00000 1.55281 A2 1.90712 -0.00000 0.00000 -0.00000 -0.00000 1.90712 A3 1.78887 0.00000 0.00000 0.00000 0.00000 1.78887 A4 1.78510 -0.00000 0.00000 -0.00000 -0.00000 1.78510 A5 1.91589 0.00000 0.00000 0.00000 0.00000 1.91589 A6 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A7 2.25339 -0.00000 0.00000 -0.00000 -0.00000 2.25339 A8 1.95723 0.00000 0.00000 -0.00000 -0.00000 1.95723 A9 2.01034 0.00000 0.00000 0.00000 0.00000 2.01034 A10 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A11 2.12192 0.00000 0.00000 0.00000 0.00000 2.12192 A12 1.92446 -0.00000 0.00000 -0.00000 -0.00000 1.92446 A13 2.21970 0.00000 0.00000 0.00000 0.00000 2.21970 A14 2.13902 0.00000 0.00000 -0.00000 -0.00000 2.13902 A15 1.92989 -0.00000 0.00000 0.00000 0.00000 1.92989 A16 1.87877 0.00000 0.00000 -0.00000 -0.00000 1.87877 A17 1.91740 -0.00000 0.00000 -0.00000 -0.00000 1.91740 A18 1.92798 0.00000 0.00000 -0.00000 -0.00000 1.92798 A19 1.88826 0.00000 0.00000 0.00000 0.00000 1.88826 A20 1.92181 0.00000 0.00000 0.00000 0.00000 1.92181 A21 1.83125 -0.00000 0.00000 0.00000 0.00000 1.83125 A22 1.95281 0.00000 0.00000 0.00000 0.00000 1.95281 A23 1.95658 0.00000 0.00000 -0.00000 -0.00000 1.95658 A24 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A25 1.94803 -0.00000 0.00000 -0.00000 -0.00000 1.94803 A26 1.85764 -0.00000 0.00000 0.00000 0.00000 1.85764 A27 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A28 2.12566 -0.00000 0.00000 -0.00000 -0.00000 2.12566 A29 2.06198 0.00000 0.00000 -0.00000 -0.00000 2.06198 A30 2.06487 -0.00000 0.00000 0.00000 0.00000 2.06487 A31 2.13967 0.00000 0.00000 -0.00000 -0.00000 2.13967 A32 2.07712 0.00000 0.00000 -0.00000 -0.00000 2.07712 A33 2.06157 0.00000 0.00000 -0.00000 -0.00000 2.06157 A34 2.08879 -0.00000 0.00000 -0.00000 -0.00000 2.08879 A35 2.13195 -0.00000 0.00000 0.00000 0.00000 2.13195 A36 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A37 2.05453 0.00000 0.00000 0.00000 0.00000 2.05453 A38 2.14004 0.00000 0.00000 0.00000 0.00000 2.14004 A39 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 A40 2.03362 -0.00000 0.00000 0.00000 0.00000 2.03362 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.16342 -0.00000 0.00000 -0.00000 -0.00000 2.16342 A43 2.22609 0.00000 0.00000 0.00000 0.00000 2.22609 A44 2.04278 -0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01429 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2.09488 A64 2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A65 2.09150 -0.00000 0.00000 -0.00000 -0.00000 2.09150 A66 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A67 2.08761 0.00000 0.00000 -0.00000 -0.00000 2.08761 A68 2.09416 -0.00000 0.00000 0.00000 0.00000 2.09416 A69 2.10141 0.00000 0.00000 -0.00000 -0.00000 2.10141 A70 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A71 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A72 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A73 3.14200 -0.00000 0.00000 0.00000 0.00000 3.14200 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00594 -0.00000 0.00000 -0.00000 -0.00000 -0.00594 D2 3.08046 -0.00000 0.00000 -0.00000 -0.00000 3.08046 D3 0.00231 0.00000 0.00000 -0.00000 -0.00000 0.00231 D4 3.13793 0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.84931 0.00000 0.00000 0.00000 0.00000 -2.84931 D6 -0.76889 -0.00000 0.00000 0.00000 0.00000 -0.76889 D7 1.31659 0.00000 0.00000 0.00000 0.00000 1.31659 D8 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D9 3.13666 -0.00000 0.00000 -0.00000 -0.00000 3.13666 D10 -0.01124 -0.00000 0.00000 -0.00000 -0.00000 -0.01124 D11 3.13337 -0.00000 0.00000 -0.00000 -0.00000 3.13337 D12 -0.01275 0.00000 0.00000 0.00000 0.00000 -0.01275 D13 -3.04142 0.00000 0.00000 -0.00000 -0.00000 -3.04142 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00595 D15 -3.12773 0.00000 0.00000 0.00000 0.00000 -3.12773 D16 0.01589 0.00000 0.00000 0.00000 0.00000 0.01589 D17 -3.12856 -0.00000 0.00000 0.00000 0.00000 -3.12856 D18 3.03232 0.00000 0.00000 0.00000 0.00000 3.03233 D19 -0.11212 0.00000 0.00000 0.00000 0.00000 -0.11212 D20 1.76021 0.00000 0.00000 0.00000 0.00000 1.76021 D21 -0.34729 0.00000 0.00000 0.00000 0.00000 -0.34728 D22 -2.43999 0.00000 0.00000 0.00000 0.00000 -2.43999 D23 -1.24429 0.00000 0.00000 0.00000 0.00000 -1.24429 D24 2.93140 0.00000 0.00000 0.00000 0.00000 2.93140 D25 0.83869 0.00000 0.00000 0.00000 0.00000 0.83870 D26 0.00804 0.00000 0.00000 0.00000 0.00000 0.00804 D27 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D45 0.10710 0.00000 0.00000 0.00000 0.00000 0.10710 D46 -3.02571 0.00000 0.00000 0.00000 0.00000 -3.02570 D47 -1.94156 0.00000 0.00000 0.00000 0.00000 -1.94156 D48 1.20882 0.00000 0.00000 0.00000 0.00000 1.20882 D49 2.24751 0.00000 0.00000 0.00000 0.00000 2.24751 D50 -0.88530 0.00000 0.00000 0.00000 0.00000 -0.88530 D51 -3.08673 0.00000 0.00000 0.00000 0.00000 -3.08673 D52 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D53 -0.02846 0.00000 0.00000 -0.00000 -0.00000 -0.02846 D54 3.05321 -0.00000 0.00000 -0.00000 -0.00000 3.05321 D55 0.03888 -0.00000 0.00000 -0.00000 -0.00000 0.03888 D56 3.13427 -0.00000 0.00000 -0.00000 -0.00000 3.13427 D57 -3.01772 -0.00000 0.00000 -0.00000 -0.00000 -3.01772 D58 0.07767 0.00000 0.00000 -0.00000 -0.00000 0.07767 D59 3.13592 -0.00000 0.00000 -0.00000 -0.00000 3.13592 D60 -0.05089 -0.00000 0.00000 0.00000 0.00000 -0.05089 D61 0.05206 0.00000 0.00000 -0.00000 -0.00000 0.05206 D62 -3.13475 0.00000 0.00000 0.00000 0.00000 -3.13475 D63 -3.10158 0.00000 0.00000 0.00000 0.00000 -3.10158 D64 0.08206 0.00000 0.00000 -0.00000 -0.00000 0.08206 D65 0.08592 0.00000 0.00000 -0.00000 -0.00000 0.08592 D66 -3.01363 -0.00000 0.00000 -0.00000 -0.00000 -3.01363 D67 -0.03782 0.00000 0.00000 0.00000 0.00000 -0.03782 D68 3.05958 0.00000 0.00000 0.00000 0.00000 3.05958 D69 3.05048 -0.00000 0.00000 0.00000 0.00000 3.05048 D70 -0.04363 -0.00000 0.00000 0.00000 0.00000 -0.04363 D71 0.08518 0.00000 0.00000 -0.00000 -0.00000 0.08517 D72 -3.11610 -0.00000 0.00000 -0.00000 -0.00000 -3.11610 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01683 0.00000 0.00000 -0.00000 -0.00000 0.01683 D75 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00174 D76 3.13365 0.00000 0.00000 -0.00000 -0.00000 3.13365 D77 -3.13333 -0.00000 0.00000 0.00001 0.00001 -3.13332 D78 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D79 -3.08875 0.00000 0.00000 0.00005 0.00005 -3.08870 D80 0.05389 0.00000 0.00000 0.00005 0.00005 0.05394 D81 0.06307 0.00000 0.00000 0.00005 0.00005 0.06313 D82 -3.07746 0.00000 0.00000 0.00005 0.00005 -3.07741 D83 -3.13849 -0.00000 0.00000 -0.00000 -0.00000 -3.13849 D84 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D85 0.00205 -0.00000 0.00000 0.00000 0.00000 0.00205 D86 -3.13503 0.00000 0.00000 0.00000 0.00000 -3.13503 D87 3.13865 -0.00000 0.00000 0.00000 0.00000 3.13865 D88 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D89 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D90 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D91 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D94 -0.00379 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D97 3.13939 -0.00000 0.00000 -0.00000 -0.00000 3.13939 D98 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D106 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 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=-4.984283D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232977 5.345030 7.761930 2 9 0 -0.190503 7.364969 1.404112 3 9 0 2.984926 10.101590 4.850509 4 8 0 2.750445 5.900376 5.089307 5 1 0 1.807505 5.708607 5.015874 6 7 0 4.881589 6.221700 1.538583 7 7 0 4.823730 8.230821 2.567280 8 7 0 4.701905 7.230219 3.467406 9 7 0 1.897486 7.717779 8.766771 10 7 0 -0.126114 9.166917 15.928874 11 6 0 4.932431 7.573712 1.431014 12 6 0 4.726895 6.044473 2.835258 13 6 0 4.432864 7.515260 4.852071 14 6 0 2.936207 7.293471 5.171723 15 6 0 2.054725 8.057734 4.143422 16 6 0 1.276309 7.346439 3.231453 17 6 0 0.556285 8.057454 2.289042 18 6 0 0.540336 9.448897 2.264291 19 6 0 1.343770 10.158569 3.141663 20 6 0 2.091776 9.443503 4.033641 21 6 0 2.580963 7.822246 6.499323 22 6 0 2.227445 7.106036 7.620354 23 6 0 1.797221 5.503446 9.373218 24 6 0 1.660096 6.849270 9.749258 25 6 0 1.279788 7.324117 11.084756 26 6 0 1.086485 6.437883 12.147353 27 6 0 0.724817 6.907750 13.396099 28 6 0 0.552451 8.280025 13.595322 29 6 0 0.745391 9.175290 12.538746 30 6 0 1.106491 8.695442 11.294962 31 6 0 0.178051 8.769361 14.883571 32 1 0 5.059819 8.087025 0.492434 33 1 0 4.632978 5.108144 3.356889 34 1 0 1.257844 6.267794 3.199753 35 1 0 -0.142535 9.934037 1.572885 36 1 0 2.587619 8.896363 6.618275 37 1 0 1.651074 4.629206 9.985855 38 1 0 1.220121 5.374662 12.011976 39 1 0 0.576797 6.220015 14.215287 40 1 0 0.611293 10.235029 12.697883 41 1 0 1.257290 9.376955 10.471278 42 1 0 4.710498 8.546187 5.035055 43 1 0 5.017461 6.852200 5.486247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097553 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802506 4.447516 4.551040 0.965040 0.000000 6 N 6.820098 5.201082 5.442401 4.153633 4.669561 7 N 6.482606 5.219692 3.477659 4.011248 4.631931 8 N 5.300234 5.311403 3.620188 2.864829 3.618094 9 N 2.598499 7.661131 4.711920 4.189777 4.256066 10 N 9.320467 14.636252 11.544797 11.680800 11.610012 11 C 7.234263 5.127255 4.677167 4.576486 5.108326 12 C 5.566053 5.288921 4.853441 3.001309 3.659334 13 C 4.244606 5.769448 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407840 1.951935 15 C 4.525941 3.608988 2.354272 2.456200 2.518072 16 C 5.044410 2.343300 3.623751 2.777733 2.479682 17 C 6.334118 1.349196 4.078959 4.160386 3.810282 18 C 7.066173 2.369977 3.618088 5.045523 4.813179 19 C 6.731101 3.630053 2.369978 4.889199 4.850761 20 C 5.542343 4.055062 1.377704 3.755267 3.872343 21 C 2.802119 5.818187 2.842038 2.389656 2.695613 22 C 1.766696 6.674968 4.149598 2.851902 2.985377 23 C 1.676672 8.421577 6.558084 4.406595 4.362184 24 C 2.557422 8.563418 6.027479 4.878976 4.871116 25 C 3.983281 9.791747 7.034749 6.335241 6.302356 26 C 4.662694 10.858519 8.382766 7.271430 7.204840 27 C 6.038253 12.035556 9.398713 8.609342 8.534538 28 C 6.742910 12.248058 9.257796 9.101989 9.044020 29 C 6.300935 11.319595 8.061174 8.380897 8.351023 30 C 4.997654 10.063860 6.858334 7.001795 6.988530 31 C 8.164958 13.557432 10.503129 10.525013 10.459196 32 H 8.267717 5.377583 5.230341 5.589802 6.057716 33 H 5.022001 5.672086 5.466395 2.678214 3.331077 34 H 4.755611 2.554570 4.517278 2.435830 1.978159 35 H 8.062650 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103329 2.176102 3.367520 3.652130 37 H 2.407667 9.193592 7.622200 5.176937 5.088251 38 H 4.369170 10.884758 8.760422 7.109262 7.028654 39 H 6.719698 12.885103 10.419441 9.386715 9.295449 40 H 7.134815 11.680299 8.199586 9.014190 8.996259 41 H 4.954690 9.399877 5.924767 6.578885 6.597041 42 H 4.880713 6.212796 2.330436 3.293185 4.059507 43 H 3.899185 6.636991 3.885086 2.490561 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961772 6.874577 6.015459 0.000000 10 N 15.518758 14.279686 13.503657 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781471 14.308883 13 C 3.585227 2.425917 1.439071 4.668408 12.091643 14 C 4.258276 3.350298 2.454870 3.766078 11.340366 15 C 4.259973 3.190858 2.854705 4.638496 12.036745 16 C 4.138706 3.715838 3.435679 5.582427 12.903698 17 C 4.758302 4.280019 4.388511 6.623834 13.701883 18 C 5.457832 4.463516 4.867101 6.864464 13.683731 19 C 5.530367 4.019483 4.467484 6.156777 12.909559 20 C 4.938459 3.329321 3.468720 5.041666 12.103393 21 C 5.697681 4.545096 3.747187 2.370522 9.902164 22 C 6.694361 5.791321 4.835841 1.340661 8.877948 23 C 8.450486 7.932158 6.804230 2.298064 7.752217 24 C 8.842344 7.968568 6.989949 1.332645 6.837374 25 C 10.262442 9.269792 8.351271 2.430962 5.370098 26 C 11.269230 10.438364 9.436130 3.704618 4.818498 27 C 12.583723 11.653966 10.700475 4.843756 3.498982 28 C 12.974710 11.826410 10.995215 5.043823 2.586985 29 C 12.117566 10.814574 10.085956 4.204694 3.500366 30 C 10.749776 9.497693 8.737534 2.823694 4.818168 31 C 14.377154 13.174346 12.375905 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865740 16.320041 33 H 2.146638 3.226606 2.126069 6.599994 14.041987 34 H 3.986619 4.119349 3.586008 5.788202 13.128244 35 H 6.246955 5.343552 5.862461 7.799069 14.376480 36 H 6.182183 4.674794 4.144178 2.545855 9.701794 37 H 9.183065 8.835873 7.652648 3.329589 7.685616 38 H 11.127254 10.504567 9.411460 4.059603 5.615661 39 H 13.387683 12.560089 11.556555 5.802916 3.480617 40 H 12.604452 11.153053 10.533930 4.841950 3.481944 41 H 10.143185 8.746788 8.094941 2.463343 5.634118 42 H 4.202122 2.490420 2.046795 4.746051 11.935385 43 H 4.000006 3.233960 2.078026 4.609263 11.868561 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249276 3.197754 1.546399 0.000000 15 C 3.984046 3.592354 2.540080 1.555157 0.000000 16 C 4.081723 3.709263 3.552287 2.553961 1.394116 17 C 4.485630 4.663093 4.678778 3.815436 2.384124 18 C 4.847800 5.426175 5.058392 4.340417 2.785649 19 C 4.741971 5.335279 4.410791 3.855618 2.433616 20 C 4.282418 4.464681 3.141439 2.575060 1.390604 21 C 5.592756 4.603354 2.497442 1.472522 2.425417 22 C 6.770790 5.501937 3.562967 2.556026 3.608964 23 C 8.786020 7.184749 5.606673 4.706807 5.825930 24 C 8.968064 7.606336 5.666942 4.772798 5.748175 25 C 10.324671 9.031847 6.987474 6.140734 7.022880 26 C 11.442086 10.006122 8.098157 7.267249 8.223401 27 C 12.700818 11.326660 9.333761 8.525220 9.418235 28 C 12.948108 11.755963 9.596193 8.809801 9.573122 29 C 11.978232 10.945870 8.685513 7.912897 8.569991 30 C 10.639246 9.576093 7.346321 6.542739 7.242261 31 C 14.317995 13.163542 10.968464 10.203218 10.926075 32 H 1.077335 3.125969 4.441443 5.199539 4.728759 33 H 3.142880 1.075933 2.840743 3.308823 3.995761 34 H 4.282108 3.495288 3.790393 2.785244 2.174722 35 H 5.598798 6.358745 6.126812 5.422442 3.867315 36 H 5.844247 5.198172 2.903765 2.187073 2.666865 37 H 9.624070 7.911681 6.513326 5.650287 6.786145 38 H 11.426890 9.846739 8.134379 7.308613 8.355212 39 H 13.573565 12.114420 10.208659 9.407718 10.344271 40 H 12.357069 11.479125 9.141024 8.408392 8.944434 41 H 9.923946 9.025098 6.717564 5.936745 6.512910 42 H 3.739528 3.331359 1.083224 2.176254 2.843717 43 H 4.119796 2.786503 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550702 4.677725 4.974500 4.273516 2.991215 22 C 4.497211 5.667527 6.084632 5.491587 4.283302 23 C 6.433447 7.632066 8.226979 7.791538 6.642431 24 C 6.547996 7.637600 8.002290 7.396745 6.291635 25 C 7.853336 8.855836 9.102861 8.433917 7.407385 26 C 8.964083 10.004520 10.345985 9.747419 8.710723 27 C 10.189044 11.167674 11.419659 10.775175 9.795624 28 C 10.430980 11.308472 11.391167 10.650545 9.754433 29 C 9.500119 10.312213 10.280142 9.467316 8.615190 30 C 8.177336 9.045239 9.079716 8.286938 7.365947 31 C 11.789942 12.620302 12.642755 11.881128 11.038016 32 H 4.729233 4.848762 5.041815 5.011859 4.815543 33 H 4.036449 5.143749 6.065115 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948716 4.855136 4.842916 3.902199 2.688040 37 H 7.290114 8.496610 9.169826 8.804048 7.668151 38 H 8.999369 10.108090 10.586730 10.078865 8.998282 39 H 11.063577 12.066976 12.379552 11.778183 10.786656 40 H 9.919651 10.634323 10.463406 9.584556 8.825386 41 H 7.519203 8.317540 8.238557 7.371679 6.491838 42 H 4.060299 5.003692 5.087462 4.185638 2.943757 43 H 4.395974 5.619329 6.096596 5.470389 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792431 3.598290 2.551851 1.467538 0.000000 26 C 6.004180 4.716136 3.012332 2.499826 1.397100 27 C 7.200493 5.971301 4.393824 3.765317 2.413226 28 C 7.394433 6.315386 5.204326 4.250429 2.783114 29 C 6.455593 5.537948 4.960781 3.745437 2.413816 30 C 5.092612 4.157582 3.789333 2.470633 1.398124 31 C 8.773063 7.727935 6.606959 5.678413 4.211122 32 H 6.503656 7.732524 9.807535 9.938760 11.272442 33 H 4.631630 5.287276 6.662881 7.261675 8.710588 34 H 3.879965 4.602661 6.243943 6.587559 7.955475 35 H 6.012229 7.084228 9.178125 8.922911 9.965459 36 H 1.080704 2.083065 4.441432 3.854081 4.912416 37 H 4.818310 3.473108 1.077488 2.232654 2.933936 38 H 6.183195 4.826872 2.704195 2.736410 2.159553 39 H 8.131416 6.855859 5.044654 4.638416 3.393148 40 H 6.937093 6.179307 5.903194 4.610612 3.394477 41 H 4.466056 3.771742 4.062183 2.659465 2.142663 42 H 2.683857 3.863077 6.046909 5.865850 7.061311 43 H 2.811376 3.521795 5.224713 5.426341 6.748052 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423534 13.663363 13.857824 12.841816 11.519270 33 H 9.571733 10.922363 11.468960 10.768541 9.397755 34 H 8.950857 10.230305 10.611999 9.794536 8.452739 35 H 11.205042 12.235158 12.155565 11.027884 9.879928 36 H 6.234439 7.305033 7.293900 6.206736 4.909736 37 H 2.874395 4.204696 5.250114 5.291917 4.306344 38 H 1.080104 2.124025 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256101 9.406231 9.520419 8.510183 7.224789 43 H 7.745616 8.999757 9.366542 8.566508 7.241160 31 32 33 34 35 31 C 0.000000 32 H 15.211905 0.000000 33 H 12.888571 4.154640 0.000000 34 H 11.997308 5.009410 3.572255 0.000000 35 H 13.365388 5.625239 7.019789 4.248423 0.000000 36 H 8.610300 6.655278 5.400993 4.512645 5.829792 37 H 6.580144 10.663072 7.284526 6.992195 10.106252 38 H 4.566832 12.441866 9.307478 8.857448 11.472548 39 H 2.665477 14.556781 11.644468 11.036670 13.196277 40 H 2.667042 13.167242 11.389164 10.313653 11.154570 41 H 4.582822 10.756415 8.957261 7.908347 9.025034 42 H 10.843715 4.579111 3.826537 4.525508 6.120840 43 H 10.742676 5.144391 2.779159 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585168 2.201497 0.000000 39 H 8.301857 4.644656 2.446031 0.000000 40 H 6.531426 6.313595 4.946141 4.292323 0.000000 41 H 4.104433 4.788718 4.288762 4.944385 2.472119 42 H 2.671296 7.015215 8.421326 10.333209 8.852943 43 H 3.371086 6.043239 7.693377 9.814035 9.103051 41 42 43 41 H 0.000000 42 H 6.493638 0.000000 43 H 6.735266 1.779717 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): 0.3356622 0.0584122 0.0556087 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 2821.9890923582 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 = 2821.9539022360 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2680. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3435 1156. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2671. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2424 2201. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.47D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001224 -0.000000266 -0.000000571 2 9 -0.000001743 0.000002886 0.000000625 3 9 0.000001050 -0.000000001 0.000000403 4 8 -0.000001632 0.000000079 -0.000000591 5 1 -0.000001761 0.000000693 -0.000000357 6 7 -0.000002473 -0.000000420 -0.000001129 7 7 -0.000000864 -0.000000649 -0.000000616 8 7 -0.000001229 -0.000000772 -0.000000810 9 7 0.000000606 -0.000000298 0.000000117 10 7 0.000003633 -0.000000761 0.000001052 11 6 -0.000001564 -0.000000433 -0.000000805 12 6 -0.000002161 -0.000000647 -0.000001139 13 6 -0.000000643 -0.000000957 -0.000000688 14 6 -0.000000696 -0.000000045 -0.000000325 15 6 -0.000000487 0.000000718 0.000000163 16 6 -0.000001204 0.000001493 0.000000214 17 6 -0.000001042 0.000002185 0.000000578 18 6 -0.000000152 0.000002194 0.000000923 19 6 0.000000559 0.000001533 0.000000856 20 6 0.000000346 0.000000712 0.000000487 21 6 0.000000031 -0.000000156 -0.000000043 22 6 -0.000000106 -0.000000226 -0.000000121 23 6 -0.000000600 -0.000000371 -0.000000428 24 6 0.000000357 -0.000000372 -0.000000055 25 6 0.000001027 -0.000000468 0.000000183 26 6 0.000000771 -0.000000605 0.000000019 27 6 0.000001428 -0.000000701 0.000000246 28 6 0.000002383 -0.000000618 0.000000647 29 6 0.000002673 -0.000000470 0.000000793 30 6 0.000001993 -0.000000408 0.000000576 31 6 0.000003074 -0.000000693 0.000000884 32 1 -0.000001540 -0.000000279 -0.000000714 33 1 -0.000002630 -0.000000713 -0.000001332 34 1 -0.000001928 0.000001507 -0.000000063 35 1 -0.000000027 0.000002814 0.000001255 36 1 0.000000754 -0.000000207 0.000000200 37 1 -0.000001020 -0.000000429 -0.000000602 38 1 0.000000032 -0.000000649 -0.000000268 39 1 0.000001227 -0.000000789 0.000000118 40 1 0.000003394 -0.000000430 0.000001110 41 1 0.000002196 -0.000000299 0.000000713 42 1 0.000000079 -0.000001186 -0.000000500 43 1 -0.000000890 -0.000001494 -0.000001006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003633 RMS 0.000001160 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 0.000000014 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= 5.37D-11 DEPred=-4.98D-12 R=-1.08D+01 Trust test=-1.08D+01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00089 0.00346 0.00512 0.00618 0.00961 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01973 0.02088 0.02119 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02326 0.02383 0.02478 0.02504 0.02517 Eigenvalues --- 0.02724 0.02939 0.03939 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07141 0.07338 Eigenvalues --- 0.07947 0.08365 0.09125 0.11870 0.12707 Eigenvalues --- 0.14211 0.15808 0.15870 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16099 Eigenvalues --- 0.16142 0.16756 0.20178 0.21427 0.22088 Eigenvalues --- 0.22718 0.23006 0.23188 0.23739 0.23818 Eigenvalues --- 0.24025 0.24399 0.24804 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33117 0.34248 0.34730 Eigenvalues --- 0.34949 0.35365 0.35519 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38014 0.40979 Eigenvalues --- 0.41089 0.41391 0.42084 0.42497 0.42970 Eigenvalues --- 0.44026 0.45216 0.45580 0.46210 0.46382 Eigenvalues --- 0.46631 0.47178 0.47474 0.47844 0.49753 Eigenvalues --- 0.50297 0.52079 0.52447 0.52611 0.53458 Eigenvalues --- 0.53977 0.54752 0.55082 0.57035 0.57640 Eigenvalues --- 0.60902 0.67164 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-4.23293973D-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= 8.93653451D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003359 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 3.33857 -0.00000 0.00000 -0.00000 -0.00000 3.33857 R2 3.16845 -0.00000 0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 0.00000 0.00000 -0.00000 -0.00000 2.54961 R4 2.60348 0.00000 0.00000 0.00000 0.00000 2.60348 R5 1.82366 -0.00000 0.00000 -0.00000 -0.00000 1.82366 R6 2.66043 0.00000 0.00000 -0.00000 -0.00000 2.66043 R7 2.56481 -0.00000 0.00000 0.00000 0.00000 2.56481 R8 2.49036 -0.00000 0.00000 -0.00000 -0.00000 2.49036 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48893 -0.00000 0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 0.00000 0.00000 0.00000 0.00000 2.53972 R12 2.71945 0.00000 0.00000 -0.00000 -0.00000 2.71945 R13 2.53348 -0.00000 0.00000 -0.00000 -0.00000 2.53348 R14 2.51833 -0.00000 0.00000 0.00000 0.00000 2.51833 R15 2.19015 -0.00000 0.00000 0.00000 0.00000 2.19015 R16 2.03587 -0.00000 0.00000 -0.00000 -0.00000 2.03587 R17 2.03322 -0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92227 0.00000 0.00000 -0.00000 -0.00000 2.92227 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05588 0.00000 0.00000 -0.00000 -0.00000 2.05588 R21 2.93882 -0.00000 0.00000 -0.00000 -0.00000 2.93882 R22 2.78266 0.00000 0.00000 0.00000 0.00000 2.78266 R23 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R24 2.62786 0.00000 0.00000 0.00000 0.00000 2.62786 R25 2.61310 0.00000 0.00000 -0.00000 -0.00000 2.61310 R26 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R27 2.63003 0.00000 0.00000 0.00000 0.00000 2.63003 R28 2.61775 0.00000 0.00000 0.00000 0.00000 2.61775 R29 2.05252 -0.00000 0.00000 -0.00000 -0.00000 2.05252 R30 2.58171 0.00000 0.00000 0.00000 0.00000 2.58171 R31 2.60113 -0.00000 0.00000 0.00000 0.00000 2.60113 R32 2.04223 -0.00000 0.00000 0.00000 0.00000 2.04223 R33 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R34 2.03616 -0.00000 0.00000 -0.00000 -0.00000 2.03616 R35 2.77325 0.00000 0.00000 0.00000 0.00000 2.77325 R36 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R37 2.64207 0.00000 0.00000 0.00000 0.00000 2.64207 R38 2.61230 0.00000 0.00000 -0.00000 -0.00000 2.61230 R39 2.04110 -0.00000 0.00000 -0.00000 -0.00000 2.04110 R40 2.64058 0.00000 0.00000 -0.00000 -0.00000 2.64058 R41 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R42 2.64229 0.00000 0.00000 0.00000 0.00000 2.64229 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61004 0.00000 0.00000 -0.00000 -0.00000 2.61004 R45 2.04086 0.00000 0.00000 -0.00000 -0.00000 2.04086 R46 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 A1 1.55281 -0.00000 0.00000 0.00000 0.00000 1.55281 A2 1.90712 0.00000 0.00000 0.00000 0.00000 1.90712 A3 1.78887 -0.00000 0.00000 -0.00000 -0.00000 1.78887 A4 1.78510 0.00000 0.00000 0.00000 0.00000 1.78510 A5 1.91589 -0.00000 0.00000 -0.00000 -0.00000 1.91589 A6 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A7 2.25339 0.00000 0.00000 0.00000 0.00000 2.25339 A8 1.95723 -0.00000 0.00000 0.00000 0.00000 1.95723 A9 2.01034 -0.00000 0.00000 -0.00000 -0.00000 2.01034 A10 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 -0.00000 0.00000 -0.00000 -0.00000 2.12192 A12 1.92446 0.00000 0.00000 0.00000 0.00000 1.92446 A13 2.21970 -0.00000 0.00000 -0.00000 -0.00000 2.21970 A14 2.13902 -0.00000 0.00000 0.00000 0.00000 2.13902 A15 1.92989 0.00000 0.00000 -0.00000 -0.00000 1.92989 A16 1.87877 -0.00000 0.00000 0.00000 0.00000 1.87877 A17 1.91740 0.00000 0.00000 0.00000 0.00000 1.91740 A18 1.92798 -0.00000 0.00000 0.00000 0.00000 1.92798 A19 1.88826 -0.00000 0.00000 -0.00000 -0.00000 1.88826 A20 1.92181 -0.00000 0.00000 -0.00000 -0.00000 1.92181 A21 1.83125 0.00000 0.00000 -0.00000 -0.00000 1.83125 A22 1.95281 -0.00000 0.00000 -0.00000 -0.00000 1.95281 A23 1.95658 -0.00000 0.00000 0.00000 0.00000 1.95658 A24 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A25 1.94803 0.00000 0.00000 0.00000 0.00000 1.94803 A26 1.85764 -0.00000 0.00000 -0.00000 -0.00000 1.85764 A27 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A28 2.12566 0.00000 0.00000 0.00000 0.00000 2.12566 A29 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 A30 2.06487 0.00000 0.00000 -0.00000 -0.00000 2.06487 A31 2.13967 -0.00000 0.00000 0.00000 0.00000 2.13967 A32 2.07712 -0.00000 0.00000 0.00000 0.00000 2.07712 A33 2.06157 -0.00000 0.00000 0.00000 0.00000 2.06157 A34 2.08879 0.00000 0.00000 0.00000 0.00000 2.08879 A35 2.13195 0.00000 0.00000 -0.00000 -0.00000 2.13195 A36 2.08780 0.00000 0.00000 0.00000 0.00000 2.08780 A37 2.05453 -0.00000 0.00000 -0.00000 -0.00000 2.05453 A38 2.14004 -0.00000 0.00000 -0.00000 -0.00000 2.14004 A39 2.05210 -0.00000 0.00000 -0.00000 -0.00000 2.05210 A40 2.03362 0.00000 0.00000 -0.00000 -0.00000 2.03362 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.16342 0.00000 0.00000 0.00000 0.00000 2.16342 A43 2.22609 -0.00000 0.00000 -0.00000 -0.00000 2.22609 A44 2.04278 0.00000 0.00000 -0.00000 -0.00000 2.04278 A45 2.01429 0.00000 0.00000 0.00000 0.00000 2.01429 A46 1.96825 0.00000 0.00000 -0.00000 -0.00000 1.96825 A47 2.19335 0.00000 0.00000 0.00000 0.00000 2.19335 A48 2.12024 -0.00000 0.00000 0.00000 0.00000 2.12024 A49 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A50 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10017 A51 2.22961 0.00000 0.00000 0.00000 0.00000 2.22961 A52 1.99306 -0.00000 0.00000 -0.00000 -0.00000 1.99306 A53 2.10157 -0.00000 0.00000 -0.00000 -0.00000 2.10157 A54 2.18851 0.00000 0.00000 0.00000 0.00000 2.18851 A55 2.12087 0.00000 0.00000 0.00000 0.00000 2.12087 A56 2.07865 -0.00000 0.00000 -0.00000 -0.00000 2.07865 A57 2.08366 -0.00000 0.00000 -0.00000 -0.00000 2.08366 A58 2.10324 0.00000 0.00000 0.00000 0.00000 2.10324 A59 2.10828 0.00000 0.00000 0.00000 0.00000 2.10828 A60 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07165 A61 2.08848 0.00000 0.00000 0.00000 0.00000 2.08848 A62 2.09983 0.00000 0.00000 -0.00000 -0.00000 2.09983 A63 2.09488 -0.00000 0.00000 0.00000 0.00000 2.09488 A64 2.09907 -0.00000 0.00000 -0.00000 -0.00000 2.09907 A65 2.09150 0.00000 0.00000 0.00000 0.00000 2.09150 A66 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A67 2.08761 -0.00000 0.00000 0.00000 0.00000 2.08761 A68 2.09416 0.00000 0.00000 -0.00000 -0.00000 2.09416 A69 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A70 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A71 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A73 3.14200 0.00000 0.00000 -0.00000 -0.00000 3.14200 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00594 0.00000 0.00000 0.00000 0.00000 -0.00594 D2 3.08046 0.00000 0.00000 0.00000 0.00000 3.08046 D3 0.00231 -0.00000 0.00000 0.00000 0.00000 0.00231 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13793 D5 -2.84931 -0.00000 0.00000 -0.00000 -0.00000 -2.84932 D6 -0.76889 0.00000 0.00000 -0.00000 -0.00000 -0.76889 D7 1.31659 -0.00000 0.00000 -0.00000 -0.00000 1.31659 D8 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00314 D9 3.13666 0.00000 0.00000 0.00000 0.00000 3.13666 D10 -0.01124 0.00000 0.00000 0.00000 0.00000 -0.01124 D11 3.13337 0.00000 0.00000 0.00000 0.00000 3.13337 D12 -0.01275 -0.00000 0.00000 -0.00000 -0.00000 -0.01275 D13 -3.04142 -0.00000 0.00000 0.00000 0.00000 -3.04142 D14 0.00595 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12773 -0.00000 0.00000 -0.00000 -0.00000 -3.12773 D16 0.01589 -0.00000 0.00000 -0.00000 -0.00000 0.01588 D17 -3.12856 0.00000 0.00000 -0.00000 -0.00000 -3.12856 D18 3.03233 -0.00000 0.00000 -0.00000 -0.00000 3.03232 D19 -0.11212 -0.00000 0.00000 -0.00000 -0.00000 -0.11212 D20 1.76021 -0.00000 0.00000 -0.00000 -0.00000 1.76021 D21 -0.34728 -0.00000 0.00000 -0.00000 -0.00000 -0.34729 D22 -2.43999 -0.00000 0.00000 -0.00000 -0.00000 -2.43999 D23 -1.24429 -0.00000 0.00000 -0.00000 -0.00000 -1.24429 D24 2.93140 -0.00000 0.00000 -0.00000 -0.00000 2.93140 D25 0.83870 -0.00000 0.00000 -0.00000 -0.00000 0.83869 D26 0.00804 -0.00000 0.00000 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D45 0.10710 -0.00000 0.00000 -0.00000 -0.00000 0.10710 D46 -3.02570 -0.00000 0.00000 -0.00000 -0.00000 -3.02571 D47 -1.94156 -0.00000 0.00000 -0.00000 -0.00000 -1.94156 D48 1.20882 -0.00000 0.00000 -0.00000 -0.00000 1.20882 D49 2.24751 -0.00000 0.00000 -0.00000 -0.00000 2.24751 D50 -0.88530 -0.00000 0.00000 -0.00000 -0.00000 -0.88530 D51 -3.08673 -0.00000 0.00000 -0.00000 -0.00000 -3.08673 D52 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D53 -0.02846 -0.00000 0.00000 0.00000 0.00000 -0.02846 D54 3.05321 0.00000 0.00000 0.00000 0.00000 3.05321 D55 0.03888 0.00000 0.00000 0.00000 0.00000 0.03888 D56 3.13427 0.00000 0.00000 0.00000 0.00000 3.13427 D57 -3.01772 0.00000 0.00000 0.00000 0.00000 -3.01772 D58 0.07767 -0.00000 0.00000 0.00000 0.00000 0.07767 D59 3.13592 0.00000 0.00000 0.00000 0.00000 3.13592 D60 -0.05089 0.00000 0.00000 -0.00000 -0.00000 -0.05089 D61 0.05206 -0.00000 0.00000 0.00000 0.00000 0.05206 D62 -3.13475 -0.00000 0.00000 -0.00000 -0.00000 -3.13475 D63 -3.10158 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0.00000 -0.00006 -0.00006 0.06307 D82 -3.07741 -0.00000 0.00000 -0.00005 -0.00005 -3.07747 D83 -3.13849 0.00000 0.00000 0.00000 0.00000 -3.13849 D84 0.00762 -0.00000 0.00000 -0.00000 -0.00000 0.00762 D85 0.00205 0.00000 0.00000 -0.00000 -0.00000 0.00205 D86 -3.13503 -0.00000 0.00000 -0.00001 -0.00001 -3.13503 D87 3.13865 0.00000 0.00000 -0.00000 -0.00000 3.13865 D88 -0.00152 -0.00000 0.00000 -0.00000 -0.00000 -0.00152 D89 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D90 3.14110 -0.00000 0.00000 0.00000 0.00000 3.14110 D91 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13655 0.00000 0.00000 0.00000 0.00000 3.13655 D94 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00379 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14090 0.00000 0.00000 -0.00000 -0.00000 3.14090 D97 3.13939 0.00000 0.00000 0.00000 0.00000 3.13939 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00193 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D106 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-5.874627D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232999 5.345030 7.761934 2 9 0 -0.190511 7.364944 1.404124 3 9 0 2.984914 10.101591 4.850506 4 8 0 2.750461 5.900376 5.089310 5 1 0 1.807523 5.708600 5.015880 6 7 0 4.881590 6.221713 1.538578 7 7 0 4.823720 8.230834 2.567274 8 7 0 4.701907 7.230232 3.467401 9 7 0 1.897491 7.717778 8.766771 10 7 0 -0.126129 9.166922 15.928867 11 6 0 4.932422 7.573725 1.431008 12 6 0 4.726903 6.044485 2.835253 13 6 0 4.432869 7.515271 4.852066 14 6 0 2.936214 7.293472 5.171724 15 6 0 2.054723 8.057728 4.143425 16 6 0 1.276309 7.346427 3.231460 17 6 0 0.556276 8.057436 2.289051 18 6 0 0.540317 9.448878 2.264298 19 6 0 1.343751 10.158557 3.141666 20 6 0 2.091765 9.443497 4.033642 21 6 0 2.580970 7.822247 6.499324 22 6 0 2.227456 7.106035 7.620356 23 6 0 1.797239 5.503446 9.373221 24 6 0 1.660104 6.849269 9.749259 25 6 0 1.279791 7.324116 11.084756 26 6 0 1.086427 6.437878 12.147339 27 6 0 0.724755 6.907747 13.396083 28 6 0 0.552445 8.280027 13.595319 29 6 0 0.745446 9.175296 12.538757 30 6 0 1.106549 8.695447 11.294974 31 6 0 0.178040 8.769365 14.883566 32 1 0 5.059801 8.087039 0.492427 33 1 0 4.632996 5.108156 3.356886 34 1 0 1.257851 6.267781 3.199762 35 1 0 -0.142560 9.934013 1.572894 36 1 0 2.587619 8.896364 6.618275 37 1 0 1.651101 4.629204 9.985859 38 1 0 1.220015 5.374653 12.011951 39 1 0 0.576688 6.220009 14.215259 40 1 0 0.611391 10.235039 12.697903 41 1 0 1.257394 9.376963 10.471301 42 1 0 4.710496 8.546200 5.035050 43 1 0 5.017472 6.852215 5.486241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097548 0.000000 3 F 5.627315 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802503 4.447515 4.551040 0.965040 0.000000 6 N 6.820100 5.201082 5.442398 4.153633 4.669562 7 N 6.482607 5.219692 3.477655 4.011247 4.631931 8 N 5.300236 5.311404 3.620186 2.864829 3.618095 9 N 2.598499 7.661124 4.711920 4.189777 4.256063 10 N 9.320469 14.636236 11.544795 11.680800 11.610007 11 C 7.234265 5.127255 4.677163 4.576486 5.108326 12 C 5.566056 5.288922 4.853440 3.001310 3.659335 13 C 4.244609 5.769449 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407840 1.951935 15 C 4.525939 3.608988 2.354272 2.456200 2.518072 16 C 5.044407 2.343300 3.623751 2.777732 2.479681 17 C 6.334114 1.349196 4.078959 4.160386 3.810282 18 C 7.066169 2.369977 3.618087 5.045522 4.813179 19 C 6.731099 3.630053 2.369978 4.889199 4.850761 20 C 5.542341 4.055062 1.377705 3.755267 3.872343 21 C 2.802119 5.818186 2.842039 2.389656 2.695612 22 C 1.766696 6.674963 4.149599 2.851902 2.985375 23 C 1.676672 8.421569 6.558084 4.406595 4.362180 24 C 2.557422 8.563409 6.027480 4.878976 4.871112 25 C 3.983282 9.791735 7.034749 6.335241 6.302352 26 C 4.662695 10.858484 8.382769 7.271430 7.204826 27 C 6.038254 12.035522 9.398715 8.609341 8.534526 28 C 6.742911 12.248044 9.257795 9.101989 9.044016 29 C 6.300936 11.319603 8.061169 8.380898 8.351027 30 C 4.997655 10.063872 6.858329 7.001795 6.988536 31 C 8.164960 13.557417 10.503126 10.525013 10.459192 32 H 8.267717 5.377582 5.230337 5.589801 6.057715 33 H 5.022006 5.672088 5.466395 2.678216 3.331080 34 H 4.755607 2.554570 4.517278 2.435830 1.978158 35 H 8.062646 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103328 2.176103 3.367521 3.652130 37 H 2.407666 9.193583 7.622200 5.176936 5.088247 38 H 4.369172 10.884706 8.760429 7.109262 7.028634 39 H 6.719699 12.885055 10.419445 9.386714 9.295432 40 H 7.134816 11.680322 8.199577 9.014190 8.996269 41 H 4.954691 9.399912 5.924758 6.578886 6.597055 42 H 4.880715 6.212798 2.330436 3.293185 4.059507 43 H 3.899189 6.636991 3.885086 2.490560 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961774 6.874577 6.015461 0.000000 10 N 15.518760 14.279686 13.503660 7.582260 0.000000 11 C 1.357237 1.317083 2.077985 7.940087 15.437458 12 C 1.317841 2.204837 1.343961 6.781474 14.308887 13 C 3.585227 2.425917 1.439071 4.668411 12.091647 14 C 4.258275 3.350297 2.454870 3.766078 11.340365 15 C 4.259971 3.190856 2.854705 4.638493 12.036738 16 C 4.138706 3.715837 3.435680 5.582422 12.903688 17 C 4.758301 4.280018 4.388512 6.623828 13.701869 18 C 5.457830 4.463514 4.867102 6.864458 13.683716 19 C 5.530366 4.019481 4.467484 6.156773 12.909547 20 C 4.938457 3.329319 3.468719 5.041663 12.103385 21 C 5.697680 4.545095 3.747187 2.370522 9.902162 22 C 6.694362 5.791321 4.835842 1.340661 8.877948 23 C 8.450489 7.932159 6.804233 2.298064 7.752219 24 C 8.842346 7.968570 6.989953 1.332645 6.837375 25 C 10.262444 9.269794 8.351274 2.430962 5.370098 26 C 11.269241 10.438376 9.436145 3.704619 4.818498 27 C 12.583733 11.653977 10.700488 4.843757 3.498982 28 C 12.974712 11.826411 10.995218 5.043822 2.586985 29 C 12.117560 10.814564 10.085948 4.204693 3.500366 30 C 10.749770 9.497683 8.737525 2.823692 4.818168 31 C 14.377156 13.174346 12.375908 6.440304 1.158976 32 H 2.146073 2.093179 3.116517 8.865739 16.320040 33 H 2.146638 3.226606 2.126069 6.599998 14.041992 34 H 3.986620 4.119349 3.586010 5.788197 13.128234 35 H 6.246954 5.343551 5.862461 7.799062 14.376462 36 H 6.182182 4.674792 4.144178 2.545856 9.701792 37 H 9.183066 8.835873 7.652650 3.329590 7.685621 38 H 11.127272 10.504589 9.411486 4.059606 5.615660 39 H 13.387697 12.560106 11.556575 5.802917 3.480617 40 H 12.604441 11.153036 10.533914 4.841947 3.481945 41 H 10.143172 8.746767 8.094920 2.463339 5.634117 42 H 4.202122 2.490420 2.046795 4.746054 11.935388 43 H 4.000006 3.233961 2.078026 4.609269 11.868569 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513405 0.000000 14 C 4.249275 3.197754 1.546399 0.000000 15 C 3.984045 3.592354 2.540081 1.555157 0.000000 16 C 4.081722 3.709263 3.552287 2.553961 1.394116 17 C 4.485629 4.663093 4.678778 3.815436 2.384124 18 C 4.847798 5.426175 5.058393 4.340417 2.785649 19 C 4.741969 5.335279 4.410792 3.855618 2.433616 20 C 4.282415 4.464680 3.141439 2.575060 1.390604 21 C 5.592755 4.603355 2.497443 1.472522 2.425417 22 C 6.770790 5.501939 3.562969 2.556026 3.608962 23 C 8.786021 7.184753 5.606677 4.706807 5.825927 24 C 8.968065 7.606340 5.666946 4.772798 5.748171 25 C 10.324672 9.031851 6.987479 6.140734 7.022875 26 C 11.442096 10.006136 8.098175 7.267252 8.223390 27 C 12.700826 11.326673 9.333778 8.525222 9.418224 28 C 12.948108 11.755967 9.596197 8.809801 9.573116 29 C 11.978225 10.945864 8.685504 7.912894 8.569992 30 C 10.639238 9.576087 7.346310 6.542736 7.242263 31 C 14.317995 13.163546 10.968468 10.203217 10.926069 32 H 1.077335 3.125969 4.441443 5.199538 4.728757 33 H 3.142880 1.075933 2.840743 3.308824 3.995762 34 H 4.282108 3.495290 3.790393 2.785244 2.174722 35 H 5.598797 6.358746 6.126812 5.422442 3.867315 36 H 5.844245 5.198172 2.903765 2.187073 2.666865 37 H 9.624071 7.911684 6.513328 5.650286 6.786142 38 H 11.426908 9.846762 8.134410 7.308619 8.355198 39 H 13.573578 12.114439 10.208683 9.407721 10.344256 40 H 12.357055 11.479113 9.141005 8.408388 8.944439 41 H 9.923930 9.025083 6.717539 5.936740 6.512920 42 H 3.739528 3.331358 1.083224 2.176254 2.843718 43 H 4.119797 2.786502 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550701 4.677724 4.974498 4.273515 2.991214 22 C 4.497208 5.667524 6.084629 5.491584 4.283300 23 C 6.433442 7.632059 8.226972 7.791534 6.642429 24 C 6.547990 7.637592 8.002283 7.396740 6.291632 25 C 7.853328 8.855826 9.102852 8.433910 7.407381 26 C 8.964062 10.004492 10.345958 9.747401 8.710714 27 C 10.189024 11.167646 11.419632 10.775156 9.795614 28 C 10.430971 11.308460 11.391154 10.650536 9.754427 29 C 9.500123 10.312219 10.280147 9.467317 8.615189 30 C 8.177343 9.045248 9.079724 8.286942 7.365948 31 C 11.789932 12.620289 12.642741 11.881118 11.038009 32 H 4.729231 4.848760 5.041812 5.011855 4.815539 33 H 4.036451 5.143751 6.065116 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948715 4.855135 4.842915 3.902198 2.688039 37 H 7.290108 8.496603 9.169820 8.804044 7.668148 38 H 8.999338 10.108049 10.586691 10.078840 8.998270 39 H 11.063549 12.066938 12.379515 11.778159 10.786643 40 H 9.919664 10.634341 10.463423 9.584565 8.825388 41 H 7.519224 8.317568 8.238584 7.371696 6.491846 42 H 4.060300 5.003694 5.087463 4.185639 2.943758 43 H 4.395974 5.619329 6.096597 5.470390 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515219 2.218117 1.404084 0.000000 25 C 4.792430 3.598290 2.551851 1.467539 0.000000 26 C 6.004183 4.716137 3.012333 2.499826 1.397100 27 C 7.200495 5.971301 4.393825 3.765318 2.413226 28 C 7.394432 6.315386 5.204328 4.250430 2.783114 29 C 6.455590 5.537947 4.960783 3.745437 2.413816 30 C 5.092608 4.157581 3.789335 2.470634 1.398124 31 C 8.773062 7.727935 6.606961 5.678414 4.211122 32 H 6.503655 7.732524 9.807536 9.938760 11.272442 33 H 4.631632 5.287280 6.662887 7.261680 8.710593 34 H 3.879963 4.602658 6.243937 6.587553 7.955467 35 H 6.012227 7.084224 9.178117 8.922902 9.965448 36 H 1.080704 2.083065 4.441432 3.854082 4.912416 37 H 4.818310 3.473108 1.077488 2.232655 2.933939 38 H 6.183201 4.826875 2.704195 2.736411 2.159554 39 H 8.131419 6.855860 5.044655 4.638417 3.393148 40 H 6.937088 6.179305 5.903196 4.610612 3.394477 41 H 4.466049 3.771739 4.062185 2.659465 2.142663 42 H 2.683857 3.863078 6.046913 5.865854 7.061315 43 H 2.811377 3.521798 5.224719 5.426348 6.748060 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785012 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423542 13.663370 13.857824 12.841807 11.519261 33 H 9.571749 10.922378 11.468965 10.768538 9.397751 34 H 8.950835 10.230284 10.611990 9.794540 8.452746 35 H 11.205010 12.235126 12.155550 11.027889 9.879937 36 H 6.234443 7.305035 7.293898 6.206731 4.909731 37 H 2.874396 4.204699 5.250119 5.291922 4.306349 38 H 1.080104 2.124024 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387705 3.864593 3.385219 2.139423 1.079656 42 H 8.256122 9.406250 9.520423 8.510171 7.224774 43 H 7.745644 8.999783 9.366550 8.566498 7.241146 31 32 33 34 35 31 C 0.000000 32 H 15.211904 0.000000 33 H 12.888577 4.154640 0.000000 34 H 11.997299 5.009410 3.572258 0.000000 35 H 13.365372 5.625236 7.019790 4.248423 0.000000 36 H 8.610298 6.655276 5.400994 4.512644 5.829790 37 H 6.580149 10.663072 7.284530 6.992189 10.106245 38 H 4.566831 12.441882 9.307503 8.857414 11.472501 39 H 2.665477 14.556793 11.644489 11.036641 13.196231 40 H 2.667042 13.167228 11.389154 10.313667 11.154590 41 H 4.582822 10.756399 8.957248 7.908369 9.025066 42 H 10.843718 4.579111 3.826537 4.525509 6.120841 43 H 10.742684 5.144391 2.779158 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585175 2.201494 0.000000 39 H 8.301861 4.644658 2.446030 0.000000 40 H 6.531417 6.313601 4.946140 4.292323 0.000000 41 H 4.104423 4.788723 4.288762 4.944385 2.472119 42 H 2.671296 7.015217 8.421361 10.333237 8.852918 43 H 3.371087 6.043243 7.693423 9.814071 9.103028 41 42 43 41 H 0.000000 42 H 6.493605 0.000000 43 H 6.735232 1.779717 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): 0.3356619 0.0584122 0.0556087 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 2821.9892767314 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 = 2821.9540866069 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= 0.000051 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3435 1156. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 182. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2710 1643. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.53D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001183 -0.000000247 -0.000000584 2 9 -0.000001737 0.000002895 0.000000628 3 9 0.000001004 -0.000000041 0.000000367 4 8 -0.000001605 0.000000066 -0.000000588 5 1 -0.000001770 0.000000710 -0.000000371 6 7 -0.000002405 -0.000000428 -0.000001125 7 7 -0.000000822 -0.000000633 -0.000000607 8 7 -0.000001228 -0.000000802 -0.000000839 9 7 0.000000638 -0.000000280 0.000000104 10 7 0.000003636 -0.000000760 0.000001057 11 6 -0.000001634 -0.000000426 -0.000000807 12 6 -0.000002202 -0.000000644 -0.000001113 13 6 -0.000000646 -0.000000957 -0.000000663 14 6 -0.000000692 -0.000000093 -0.000000272 15 6 -0.000000511 0.000000799 0.000000133 16 6 -0.000001245 0.000001481 0.000000177 17 6 -0.000001029 0.000002192 0.000000586 18 6 -0.000000133 0.000002214 0.000000944 19 6 0.000000580 0.000001391 0.000000896 20 6 0.000000388 0.000000818 0.000000477 21 6 0.000000033 -0.000000179 -0.000000084 22 6 -0.000000107 -0.000000211 -0.000000157 23 6 -0.000000674 -0.000000377 -0.000000394 24 6 0.000000330 -0.000000390 -0.000000019 25 6 0.000001052 -0.000000464 0.000000198 26 6 0.000000778 -0.000000602 0.000000029 27 6 0.000001453 -0.000000667 0.000000248 28 6 0.000002387 -0.000000622 0.000000624 29 6 0.000002640 -0.000000489 0.000000812 30 6 0.000001980 -0.000000407 0.000000585 31 6 0.000003071 -0.000000695 0.000000867 32 1 -0.000001534 -0.000000279 -0.000000718 33 1 -0.000002638 -0.000000716 -0.000001332 34 1 -0.000001932 0.000001508 -0.000000068 35 1 -0.000000033 0.000002821 0.000001246 36 1 0.000000768 -0.000000195 0.000000204 37 1 -0.000001025 -0.000000437 -0.000000571 38 1 0.000000062 -0.000000666 -0.000000286 39 1 0.000001237 -0.000000788 0.000000123 40 1 0.000003382 -0.000000438 0.000001106 41 1 0.000002179 -0.000000298 0.000000701 42 1 0.000000073 -0.000001176 -0.000000500 43 1 -0.000000888 -0.000001490 -0.000001014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003636 RMS 0.000001160 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 0.000000015 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= -2.41D-11 DEPred=-5.87D-12 R= 4.10D+00 Trust test= 4.10D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00089 0.00346 0.00512 0.00618 0.00961 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01973 0.02088 0.02119 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02326 0.02383 0.02478 0.02504 0.02517 Eigenvalues --- 0.02724 0.02939 0.03939 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07141 0.07338 Eigenvalues --- 0.07947 0.08365 0.09125 0.11870 0.12707 Eigenvalues --- 0.14211 0.15808 0.15870 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16099 Eigenvalues --- 0.16142 0.16756 0.20178 0.21427 0.22088 Eigenvalues --- 0.22718 0.23006 0.23188 0.23739 0.23818 Eigenvalues --- 0.24025 0.24399 0.24804 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33117 0.34248 0.34730 Eigenvalues --- 0.34949 0.35365 0.35519 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38014 0.40979 Eigenvalues --- 0.41089 0.41391 0.42084 0.42497 0.42970 Eigenvalues --- 0.44026 0.45216 0.45580 0.46210 0.46382 Eigenvalues --- 0.46631 0.47178 0.47474 0.47844 0.49753 Eigenvalues --- 0.50297 0.52079 0.52447 0.52611 0.53458 Eigenvalues --- 0.53977 0.54752 0.55082 0.57035 0.57640 Eigenvalues --- 0.60902 0.67164 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-5.43810618D-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= 8.93653451D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003821 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 3.33857 0.00000 0.00000 0.00000 0.00000 3.33857 R2 3.16845 0.00000 0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 -0.00000 0.00000 0.00000 0.00000 2.54961 R4 2.60348 -0.00000 0.00000 -0.00000 -0.00000 2.60348 R5 1.82366 0.00000 0.00000 0.00000 0.00000 1.82366 R6 2.66043 -0.00000 0.00000 0.00000 0.00000 2.66043 R7 2.56481 0.00000 0.00000 -0.00000 -0.00000 2.56481 R8 2.49036 0.00000 0.00000 0.00000 0.00000 2.49036 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48893 0.00000 0.00000 0.00000 0.00000 2.48893 R11 2.53972 -0.00000 0.00000 -0.00000 -0.00000 2.53972 R12 2.71945 0.00000 0.00000 0.00000 0.00000 2.71945 R13 2.53348 0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.51833 0.00000 0.00000 -0.00000 -0.00000 2.51833 R15 2.19015 0.00000 0.00000 -0.00000 -0.00000 2.19015 R16 2.03587 0.00000 0.00000 0.00000 0.00000 2.03587 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92227 -0.00000 0.00000 0.00000 0.00000 2.92227 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05588 -0.00000 0.00000 0.00000 0.00000 2.05588 R21 2.93882 0.00000 0.00000 0.00000 0.00000 2.93882 R22 2.78266 -0.00000 0.00000 -0.00000 -0.00000 2.78266 R23 2.63450 0.00000 0.00000 -0.00000 -0.00000 2.63450 R24 2.62786 -0.00000 0.00000 -0.00000 -0.00000 2.62786 R25 2.61310 -0.00000 0.00000 0.00000 0.00000 2.61310 R26 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R27 2.63003 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R28 2.61775 -0.00000 0.00000 -0.00000 -0.00000 2.61775 R29 2.05252 0.00000 0.00000 0.00000 0.00000 2.05252 R30 2.58171 -0.00000 0.00000 -0.00000 -0.00000 2.58171 R31 2.60113 0.00000 0.00000 -0.00000 -0.00000 2.60113 R32 2.04223 0.00000 0.00000 -0.00000 -0.00000 2.04223 R33 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R34 2.03616 0.00000 0.00000 0.00000 0.00000 2.03616 R35 2.77325 -0.00000 0.00000 -0.00000 -0.00000 2.77325 R36 2.64014 -0.00000 0.00000 -0.00000 -0.00000 2.64014 R37 2.64207 -0.00000 0.00000 -0.00000 -0.00000 2.64207 R38 2.61230 -0.00000 0.00000 0.00000 0.00000 2.61230 R39 2.04110 0.00000 0.00000 0.00000 0.00000 2.04110 R40 2.64058 -0.00000 0.00000 0.00000 0.00000 2.64058 R41 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R42 2.64229 -0.00000 0.00000 -0.00000 -0.00000 2.64229 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61004 -0.00000 0.00000 0.00000 0.00000 2.61004 R45 2.04086 -0.00000 0.00000 0.00000 0.00000 2.04086 R46 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 A1 1.55281 0.00000 0.00000 -0.00000 -0.00000 1.55281 A2 1.90712 -0.00000 0.00000 -0.00000 -0.00000 1.90712 A3 1.78887 0.00000 0.00000 0.00000 0.00000 1.78887 A4 1.78510 -0.00000 0.00000 -0.00000 -0.00000 1.78510 A5 1.91589 0.00000 0.00000 0.00000 0.00000 1.91589 A6 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A7 2.25339 -0.00000 0.00000 -0.00000 -0.00000 2.25339 A8 1.95723 0.00000 0.00000 -0.00000 -0.00000 1.95723 A9 2.01034 0.00000 0.00000 0.00000 0.00000 2.01034 A10 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A11 2.12192 0.00000 0.00000 0.00000 0.00000 2.12192 A12 1.92446 -0.00000 0.00000 -0.00000 -0.00000 1.92446 A13 2.21970 0.00000 0.00000 0.00000 0.00000 2.21970 A14 2.13902 0.00000 0.00000 -0.00000 -0.00000 2.13902 A15 1.92989 -0.00000 0.00000 0.00000 0.00000 1.92989 A16 1.87877 0.00000 0.00000 -0.00000 -0.00000 1.87877 A17 1.91740 -0.00000 0.00000 -0.00000 -0.00000 1.91740 A18 1.92798 0.00000 0.00000 -0.00000 -0.00000 1.92798 A19 1.88826 0.00000 0.00000 0.00000 0.00000 1.88826 A20 1.92181 0.00000 0.00000 0.00000 0.00000 1.92181 A21 1.83125 -0.00000 0.00000 0.00000 0.00000 1.83125 A22 1.95281 0.00000 0.00000 0.00000 0.00000 1.95281 A23 1.95658 0.00000 0.00000 -0.00000 -0.00000 1.95658 A24 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A25 1.94803 -0.00000 0.00000 -0.00000 -0.00000 1.94803 A26 1.85764 -0.00000 0.00000 0.00000 0.00000 1.85764 A27 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A28 2.12566 -0.00000 0.00000 -0.00000 -0.00000 2.12566 A29 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 A30 2.06487 -0.00000 0.00000 0.00000 0.00000 2.06487 A31 2.13967 0.00000 0.00000 -0.00000 -0.00000 2.13967 A32 2.07712 0.00000 0.00000 -0.00000 -0.00000 2.07712 A33 2.06157 0.00000 0.00000 -0.00000 -0.00000 2.06157 A34 2.08879 -0.00000 0.00000 -0.00000 -0.00000 2.08879 A35 2.13195 -0.00000 0.00000 0.00000 0.00000 2.13195 A36 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A37 2.05453 0.00000 0.00000 0.00000 0.00000 2.05453 A38 2.14004 0.00000 0.00000 0.00000 0.00000 2.14004 A39 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 A40 2.03362 -0.00000 0.00000 0.00000 0.00000 2.03362 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.16342 -0.00000 0.00000 -0.00000 -0.00000 2.16342 A43 2.22609 0.00000 0.00000 0.00000 0.00000 2.22609 A44 2.04278 -0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01429 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2.09488 A64 2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A65 2.09150 -0.00000 0.00000 -0.00000 -0.00000 2.09150 A66 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A67 2.08761 -0.00000 0.00000 -0.00000 -0.00000 2.08761 A68 2.09416 -0.00000 0.00000 0.00000 0.00000 2.09416 A69 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A70 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A71 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A72 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A73 3.14200 -0.00000 0.00000 0.00000 0.00000 3.14200 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00594 -0.00000 0.00000 -0.00000 -0.00000 -0.00594 D2 3.08046 -0.00000 0.00000 -0.00000 -0.00000 3.08046 D3 0.00231 0.00000 0.00000 -0.00000 -0.00000 0.00231 D4 3.13793 0.00000 0.00000 -0.00001 -0.00001 3.13792 D5 -2.84932 0.00000 0.00000 0.00000 0.00000 -2.84931 D6 -0.76889 -0.00000 0.00000 0.00000 0.00000 -0.76889 D7 1.31659 0.00000 0.00000 0.00000 0.00000 1.31659 D8 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D9 3.13666 -0.00000 0.00000 -0.00000 -0.00000 3.13666 D10 -0.01124 -0.00000 0.00000 -0.00000 -0.00000 -0.01124 D11 3.13337 -0.00000 0.00000 -0.00000 -0.00000 3.13337 D12 -0.01275 0.00000 0.00000 0.00000 0.00000 -0.01275 D13 -3.04142 0.00000 0.00000 -0.00000 -0.00000 -3.04142 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00595 D15 -3.12773 0.00000 0.00000 0.00000 0.00000 -3.12773 D16 0.01588 0.00000 0.00000 0.00000 0.00000 0.01589 D17 -3.12856 -0.00000 0.00000 0.00000 0.00000 -3.12856 D18 3.03232 0.00000 0.00000 0.00000 0.00000 3.03233 D19 -0.11212 0.00000 0.00000 0.00000 0.00000 -0.11212 D20 1.76021 0.00000 0.00000 0.00000 0.00000 1.76021 D21 -0.34729 0.00000 0.00000 0.00000 0.00000 -0.34728 D22 -2.43999 0.00000 0.00000 0.00000 0.00000 -2.43999 D23 -1.24429 0.00000 0.00000 0.00000 0.00000 -1.24429 D24 2.93140 0.00000 0.00000 0.00000 0.00000 2.93140 D25 0.83869 0.00000 0.00000 0.00000 0.00000 0.83870 D26 0.00804 0.00000 0.00000 0.00000 0.00000 0.00804 D27 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D45 0.10710 0.00000 0.00000 0.00000 0.00000 0.10711 D46 -3.02571 0.00000 0.00000 0.00000 0.00000 -3.02570 D47 -1.94156 0.00000 0.00000 0.00000 0.00000 -1.94156 D48 1.20882 0.00000 0.00000 0.00000 0.00000 1.20882 D49 2.24751 0.00000 0.00000 0.00000 0.00000 2.24751 D50 -0.88530 0.00000 0.00000 0.00000 0.00000 -0.88530 D51 -3.08673 0.00000 0.00000 0.00000 0.00000 -3.08673 D52 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D53 -0.02846 0.00000 0.00000 -0.00000 -0.00000 -0.02846 D54 3.05321 -0.00000 0.00000 -0.00000 -0.00000 3.05321 D55 0.03888 -0.00000 0.00000 -0.00000 -0.00000 0.03888 D56 3.13427 -0.00000 0.00000 -0.00000 -0.00000 3.13427 D57 -3.01772 -0.00000 0.00000 -0.00000 -0.00000 -3.01772 D58 0.07767 0.00000 0.00000 -0.00000 -0.00000 0.07767 D59 3.13592 -0.00000 0.00000 -0.00000 -0.00000 3.13592 D60 -0.05089 -0.00000 0.00000 0.00000 0.00000 -0.05089 D61 0.05206 0.00000 0.00000 -0.00000 -0.00000 0.05206 D62 -3.13475 0.00000 0.00000 0.00000 0.00000 -3.13475 D63 -3.10158 0.00000 0.00000 0.00000 0.00000 -3.10158 D64 0.08206 0.00000 0.00000 -0.00000 -0.00000 0.08206 D65 0.08592 0.00000 0.00000 -0.00000 -0.00000 0.08592 D66 -3.01363 -0.00000 0.00000 -0.00000 -0.00000 -3.01363 D67 -0.03782 0.00000 0.00000 0.00000 0.00000 -0.03782 D68 3.05958 0.00000 0.00000 0.00000 0.00000 3.05958 D69 3.05048 -0.00000 0.00000 0.00000 0.00000 3.05048 D70 -0.04363 -0.00000 0.00000 0.00000 0.00000 -0.04363 D71 0.08518 0.00000 0.00000 -0.00000 -0.00000 0.08517 D72 -3.11610 -0.00000 0.00000 -0.00000 -0.00000 -3.11610 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01683 0.00000 0.00000 -0.00000 -0.00000 0.01683 D75 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D76 3.13365 0.00000 0.00000 -0.00000 -0.00000 3.13365 D77 -3.13333 -0.00000 0.00000 0.00001 0.00001 -3.13332 D78 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D79 -3.08876 0.00000 0.00000 0.00006 0.00006 -3.08870 D80 0.05389 0.00000 0.00000 0.00006 0.00006 0.05395 D81 0.06307 0.00000 0.00000 0.00006 0.00006 0.06313 D82 -3.07747 0.00000 0.00000 0.00006 0.00006 -3.07741 D83 -3.13849 -0.00000 0.00000 -0.00000 -0.00000 -3.13849 D84 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D85 0.00205 -0.00000 0.00000 0.00000 0.00000 0.00205 D86 -3.13503 0.00000 0.00000 0.00001 0.00001 -3.13503 D87 3.13865 -0.00000 0.00000 0.00000 0.00000 3.13865 D88 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D89 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D90 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D91 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13654 D94 -0.00379 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D97 3.13939 -0.00000 0.00000 -0.00000 -0.00000 3.13939 D98 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D106 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000236 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-7.595226D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232975 5.345029 7.761929 2 9 0 -0.190502 7.364972 1.404110 3 9 0 2.984928 10.101590 4.850510 4 8 0 2.750443 5.900376 5.089307 5 1 0 1.807503 5.708608 5.015873 6 7 0 4.881588 6.221698 1.538584 7 7 0 4.823731 8.230820 2.567280 8 7 0 4.701905 7.230218 3.467407 9 7 0 1.897485 7.717779 8.766771 10 7 0 -0.126112 9.166917 15.928875 11 6 0 4.932432 7.573710 1.431015 12 6 0 4.726894 6.044472 2.835258 13 6 0 4.432864 7.515259 4.852071 14 6 0 2.936206 7.293471 5.171723 15 6 0 2.054725 8.057735 4.143422 16 6 0 1.276309 7.346441 3.231452 17 6 0 0.556286 8.057457 2.289041 18 6 0 0.540338 9.448899 2.264290 19 6 0 1.343773 10.158571 3.141662 20 6 0 2.091778 9.443504 4.033641 21 6 0 2.580962 7.822246 6.499323 22 6 0 2.227443 7.106036 7.620354 23 6 0 1.797218 5.503446 9.373217 24 6 0 1.660094 6.849270 9.749258 25 6 0 1.279787 7.324117 11.084756 26 6 0 1.086493 6.437883 12.147355 27 6 0 0.724825 6.907750 13.396101 28 6 0 0.552452 8.280025 13.595323 29 6 0 0.745384 9.175289 12.538744 30 6 0 1.106483 8.695441 11.294960 31 6 0 0.178052 8.769361 14.883572 32 1 0 5.059821 8.087023 0.492435 33 1 0 4.632975 5.108143 3.356890 34 1 0 1.257843 6.267796 3.199752 35 1 0 -0.142532 9.934040 1.572884 36 1 0 2.587619 8.896363 6.618275 37 1 0 1.651070 4.629206 9.985855 38 1 0 1.220135 5.374663 12.011979 39 1 0 0.576813 6.220016 14.215290 40 1 0 0.611280 10.235028 12.697880 41 1 0 1.257276 9.376954 10.471274 42 1 0 4.710498 8.546185 5.035056 43 1 0 5.017460 6.852198 5.486248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097554 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802506 4.447516 4.551040 0.965040 0.000000 6 N 6.820098 5.201082 5.442401 4.153633 4.669561 7 N 6.482606 5.219692 3.477659 4.011248 4.631931 8 N 5.300234 5.311403 3.620188 2.864829 3.618094 9 N 2.598499 7.661132 4.711920 4.189777 4.256066 10 N 9.320467 14.636255 11.544798 11.680800 11.610012 11 C 7.234263 5.127255 4.677167 4.576486 5.108326 12 C 5.566052 5.288921 4.853441 3.001309 3.659334 13 C 4.244606 5.769448 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407841 1.951935 15 C 4.525941 3.608988 2.354272 2.456200 2.518072 16 C 5.044411 2.343300 3.623751 2.777733 2.479682 17 C 6.334119 1.349196 4.078959 4.160386 3.810282 18 C 7.066173 2.369977 3.618088 5.045523 4.813179 19 C 6.731102 3.630053 2.369978 4.889199 4.850761 20 C 5.542343 4.055062 1.377704 3.755267 3.872343 21 C 2.802119 5.818188 2.842038 2.389656 2.695613 22 C 1.766697 6.674968 4.149598 2.851902 2.985377 23 C 1.676672 8.421578 6.558084 4.406595 4.362184 24 C 2.557422 8.563419 6.027479 4.878976 4.871116 25 C 3.983281 9.791748 7.034749 6.335241 6.302357 26 C 4.662693 10.858523 8.382765 7.271430 7.204841 27 C 6.038253 12.035561 9.398713 8.609342 8.534539 28 C 6.742910 12.248060 9.257796 9.101989 9.044020 29 C 6.300934 11.319594 8.061175 8.380897 8.351022 30 C 4.997654 10.063858 6.858334 7.001795 6.988529 31 C 8.164958 13.557435 10.503129 10.525013 10.459197 32 H 8.267717 5.377583 5.230342 5.589802 6.057716 33 H 5.022001 5.672086 5.466395 2.678214 3.331077 34 H 4.755612 2.554570 4.517278 2.435830 1.978159 35 H 8.062651 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103329 2.176102 3.367520 3.652130 37 H 2.407667 9.193593 7.622200 5.176937 5.088251 38 H 4.369170 10.884765 8.760421 7.109262 7.028657 39 H 6.719698 12.885109 10.419441 9.386715 9.295452 40 H 7.134815 11.680296 8.199587 9.014189 8.996258 41 H 4.954690 9.399873 5.924768 6.578884 6.597039 42 H 4.880713 6.212796 2.330436 3.293185 4.059507 43 H 3.899185 6.636991 3.885086 2.490561 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961772 6.874577 6.015459 0.000000 10 N 15.518758 14.279686 13.503656 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781471 14.308883 13 C 3.585227 2.425917 1.439071 4.668408 12.091642 14 C 4.258276 3.350298 2.454870 3.766078 11.340366 15 C 4.259973 3.190858 2.854705 4.638497 12.036746 16 C 4.138706 3.715838 3.435679 5.582428 12.903700 17 C 4.758302 4.280019 4.388511 6.623834 13.701885 18 C 5.457832 4.463516 4.867101 6.864465 13.683733 19 C 5.530368 4.019484 4.467484 6.156778 12.909560 20 C 4.938459 3.329322 3.468720 5.041666 12.103394 21 C 5.697681 4.545096 3.747187 2.370522 9.902164 22 C 6.694361 5.791322 4.835841 1.340661 8.877948 23 C 8.450486 7.932157 6.804230 2.298064 7.752216 24 C 8.842344 7.968568 6.989949 1.332645 6.837374 25 C 10.262442 9.269792 8.351270 2.430962 5.370098 26 C 11.269229 10.438362 9.436128 3.704618 4.818498 27 C 12.583722 11.653965 10.700473 4.843756 3.498982 28 C 12.974710 11.826410 10.995214 5.043823 2.586985 29 C 12.117567 10.814575 10.085957 4.204695 3.500366 30 C 10.749777 9.497694 8.737536 2.823694 4.818168 31 C 14.377153 13.174346 12.375905 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865740 16.320041 33 H 2.146638 3.226606 2.126069 6.599994 14.041986 34 H 3.986619 4.119349 3.586008 5.788203 13.128245 35 H 6.246955 5.343552 5.862461 7.799070 14.376482 36 H 6.182183 4.674794 4.144178 2.545855 9.701794 37 H 9.183064 8.835873 7.652648 3.329589 7.685615 38 H 11.127251 10.504564 9.411457 4.059602 5.615661 39 H 13.387681 12.560087 11.556552 5.802916 3.480617 40 H 12.604453 11.153055 10.533932 4.841950 3.481944 41 H 10.143187 8.746791 8.094943 2.463344 5.634118 42 H 4.202122 2.490420 2.046795 4.746051 11.935384 43 H 4.000006 3.233960 2.078026 4.609263 11.868560 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249277 3.197754 1.546399 0.000000 15 C 3.984047 3.592354 2.540080 1.555157 0.000000 16 C 4.081723 3.709262 3.552287 2.553961 1.394116 17 C 4.485630 4.663093 4.678778 3.815436 2.384124 18 C 4.847800 5.426175 5.058392 4.340417 2.785649 19 C 4.741972 5.335279 4.410791 3.855618 2.433616 20 C 4.282418 4.464681 3.141439 2.575060 1.390604 21 C 5.592756 4.603354 2.497442 1.472522 2.425418 22 C 6.770790 5.501937 3.562967 2.556026 3.608964 23 C 8.786019 7.184749 5.606673 4.706807 5.825930 24 C 8.968064 7.606336 5.666942 4.772798 5.748175 25 C 10.324671 9.031846 6.987474 6.140734 7.022880 26 C 11.442085 10.006120 8.098155 7.267249 8.223402 27 C 12.700816 11.326659 9.333759 8.525220 9.418236 28 C 12.948108 11.755962 9.596193 8.809801 9.573123 29 C 11.978233 10.945870 8.685514 7.912897 8.569991 30 C 10.639247 9.576093 7.346323 6.542739 7.242260 31 C 14.317995 13.163542 10.968464 10.203218 10.926076 32 H 1.077335 3.125969 4.441443 5.199539 4.728759 33 H 3.142880 1.075933 2.840743 3.308822 3.995760 34 H 4.282108 3.495288 3.790393 2.785244 2.174722 35 H 5.598799 6.358745 6.126811 5.422442 3.867315 36 H 5.844247 5.198172 2.903765 2.187073 2.666866 37 H 9.624070 7.911681 6.513326 5.650287 6.786146 38 H 11.426887 9.846735 8.134375 7.308613 8.355214 39 H 13.573563 12.114418 10.208656 9.407717 10.344273 40 H 12.357071 11.479126 9.141026 8.408393 8.944434 41 H 9.923948 9.025100 6.717567 5.936746 6.512909 42 H 3.739528 3.331359 1.083224 2.176254 2.843717 43 H 4.119796 2.786503 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550703 4.677725 4.974500 4.273516 2.991215 22 C 4.497212 5.667528 6.084633 5.491587 4.283302 23 C 6.433448 7.632067 8.226980 7.791539 6.642432 24 C 6.547997 7.637601 8.002292 7.396746 6.291636 25 C 7.853337 8.855837 9.102863 8.433918 7.407386 26 C 8.964086 10.004524 10.345989 9.747421 8.710724 27 C 10.189047 11.167677 11.419663 10.775177 9.795625 28 C 10.430981 11.308473 11.391169 10.650547 9.754434 29 C 9.500119 10.312213 10.280142 9.467315 8.615190 30 C 8.177335 9.045238 9.079715 8.286937 7.365946 31 C 11.789943 12.620304 12.642757 11.881130 11.038017 32 H 4.729233 4.848763 5.041815 5.011859 4.815543 33 H 4.036449 5.143749 6.065115 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948716 4.855136 4.842916 3.902199 2.688040 37 H 7.290114 8.496611 9.169827 8.804049 7.668151 38 H 8.999373 10.108096 10.586735 10.078868 8.998284 39 H 11.063581 12.066981 12.379557 11.778187 10.786658 40 H 9.919650 10.634320 10.463404 9.584554 8.825385 41 H 7.519200 8.317536 8.238554 7.371677 6.491837 42 H 4.060299 5.003692 5.087462 4.185638 2.943757 43 H 4.395974 5.619329 6.096596 5.470389 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792431 3.598290 2.551850 1.467538 0.000000 26 C 6.004180 4.716135 3.012332 2.499826 1.397100 27 C 7.200493 5.971300 4.393824 3.765317 2.413226 28 C 7.394433 6.315386 5.204326 4.250429 2.783114 29 C 6.455594 5.537948 4.960781 3.745437 2.413816 30 C 5.092612 4.157582 3.789333 2.470633 1.398124 31 C 8.773063 7.727935 6.606958 5.678413 4.211122 32 H 6.503656 7.732524 9.807535 9.938760 11.272442 33 H 4.631630 5.287276 6.662881 7.261674 8.710587 34 H 3.879965 4.602662 6.243944 6.587560 7.955476 35 H 6.012229 7.084228 9.178126 8.922912 9.965461 36 H 1.080704 2.083065 4.441432 3.854081 4.912416 37 H 4.818310 3.473109 1.077488 2.232654 2.933935 38 H 6.183194 4.826871 2.704195 2.736409 2.159553 39 H 8.131415 6.855858 5.044654 4.638416 3.393148 40 H 6.937094 6.179307 5.903193 4.610612 3.394477 41 H 4.466057 3.771742 4.062182 2.659465 2.142663 42 H 2.683857 3.863077 6.046909 5.865849 7.061310 43 H 2.811375 3.521794 5.224712 5.426340 6.748051 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423533 13.663362 13.857824 12.841817 11.519271 33 H 9.571731 10.922361 11.468959 10.768542 9.397756 34 H 8.950860 10.230307 10.612000 9.794535 8.452738 35 H 11.205046 12.235163 12.155567 11.027883 9.879926 36 H 6.234439 7.305033 7.293900 6.206737 4.909737 37 H 2.874394 4.204696 5.250114 5.291916 4.306344 38 H 1.080104 2.124025 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256098 9.406229 9.520418 8.510185 7.224791 43 H 7.745612 8.999754 9.366540 8.566510 7.241162 31 32 33 34 35 31 C 0.000000 32 H 15.211905 0.000000 33 H 12.888570 4.154640 0.000000 34 H 11.997309 5.009410 3.572254 0.000000 35 H 13.365391 5.625240 7.019789 4.248423 0.000000 36 H 8.610300 6.655278 5.400993 4.512645 5.829792 37 H 6.580144 10.663072 7.284526 6.992196 10.106253 38 H 4.566832 12.441864 9.307474 8.857452 11.472554 39 H 2.665477 14.556780 11.644465 11.036674 13.196283 40 H 2.667042 13.167244 11.389165 10.313652 11.154567 41 H 4.582822 10.756417 8.957263 7.908344 9.025030 42 H 10.843714 4.579111 3.826538 4.525508 6.120839 43 H 10.742675 5.144391 2.779159 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585167 2.201497 0.000000 39 H 8.301856 4.644656 2.446031 0.000000 40 H 6.531427 6.313594 4.946141 4.292323 0.000000 41 H 4.104435 4.788717 4.288762 4.944385 2.472119 42 H 2.671296 7.015215 8.421321 10.333205 8.852946 43 H 3.371086 6.043239 7.693370 9.814030 9.103054 41 42 43 41 H 0.000000 42 H 6.493643 0.000000 43 H 6.735270 1.779717 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): 0.3356622 0.0584122 0.0556086 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 2821.9890666880 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 = 2821.9538765660 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= -0.000058 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2686. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 3271 1780. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2686. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2142 1809. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.60D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001228 -0.000000268 -0.000000570 2 9 -0.000001743 0.000002885 0.000000625 3 9 0.000001057 0.000000006 0.000000410 4 8 -0.000001635 0.000000081 -0.000000592 5 1 -0.000001760 0.000000691 -0.000000355 6 7 -0.000002482 -0.000000418 -0.000001130 7 7 -0.000000867 -0.000000651 -0.000000616 8 7 -0.000001231 -0.000000769 -0.000000809 9 7 0.000000603 -0.000000301 0.000000116 10 7 0.000003633 -0.000000761 0.000001051 11 6 -0.000001557 -0.000000434 -0.000000805 12 6 -0.000002154 -0.000000647 -0.000001141 13 6 -0.000000642 -0.000000957 -0.000000692 14 6 -0.000000698 -0.000000039 -0.000000329 15 6 -0.000000483 0.000000705 0.000000167 16 6 -0.000001199 0.000001495 0.000000218 17 6 -0.000001043 0.000002185 0.000000578 18 6 -0.000000155 0.000002192 0.000000921 19 6 0.000000555 0.000001550 0.000000851 20 6 0.000000339 0.000000698 0.000000485 21 6 0.000000030 -0.000000155 -0.000000038 22 6 -0.000000106 -0.000000226 -0.000000116 23 6 -0.000000591 -0.000000372 -0.000000431 24 6 0.000000362 -0.000000368 -0.000000060 25 6 0.000001024 -0.000000467 0.000000182 26 6 0.000000769 -0.000000606 0.000000021 27 6 0.000001424 -0.000000702 0.000000247 28 6 0.000002383 -0.000000618 0.000000650 29 6 0.000002677 -0.000000470 0.000000794 30 6 0.000001995 -0.000000407 0.000000576 31 6 0.000003075 -0.000000694 0.000000882 32 1 -0.000001541 -0.000000279 -0.000000713 33 1 -0.000002629 -0.000000713 -0.000001332 34 1 -0.000001927 0.000001506 -0.000000063 35 1 -0.000000026 0.000002813 0.000001257 36 1 0.000000753 -0.000000209 0.000000199 37 1 -0.000001020 -0.000000428 -0.000000605 38 1 0.000000029 -0.000000647 -0.000000266 39 1 0.000001226 -0.000000789 0.000000117 40 1 0.000003395 -0.000000430 0.000001110 41 1 0.000002199 -0.000000299 0.000000714 42 1 0.000000079 -0.000001187 -0.000000500 43 1 -0.000000890 -0.000001494 -0.000001006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003633 RMS 0.000001161 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 0.000000017 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= 1.46D-11 DEPred=-7.60D-12 R=-1.92D+00 Trust test=-1.92D+00 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00089 0.00346 0.00512 0.00618 0.00961 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01973 0.02088 0.02119 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02326 0.02383 0.02478 0.02504 0.02517 Eigenvalues --- 0.02724 0.02939 0.03939 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07141 0.07338 Eigenvalues --- 0.07947 0.08365 0.09125 0.11870 0.12707 Eigenvalues --- 0.14211 0.15808 0.15870 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16099 Eigenvalues --- 0.16142 0.16756 0.20178 0.21427 0.22088 Eigenvalues --- 0.22718 0.23006 0.23188 0.23739 0.23818 Eigenvalues --- 0.24025 0.24399 0.24804 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33117 0.34248 0.34730 Eigenvalues --- 0.34949 0.35365 0.35519 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38014 0.40979 Eigenvalues --- 0.41089 0.41391 0.42084 0.42497 0.42970 Eigenvalues --- 0.44026 0.45216 0.45580 0.46210 0.46382 Eigenvalues --- 0.46631 0.47178 0.47474 0.47844 0.49753 Eigenvalues --- 0.50297 0.52079 0.52447 0.52611 0.53458 Eigenvalues --- 0.53977 0.54752 0.55082 0.57035 0.57640 Eigenvalues --- 0.60902 0.67164 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-6.92484753D-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= 8.93653451D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004300 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 3.33857 -0.00000 0.00000 -0.00000 -0.00000 3.33857 R2 3.16845 -0.00000 0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 0.00000 0.00000 -0.00000 -0.00000 2.54961 R4 2.60348 0.00000 0.00000 0.00000 0.00000 2.60348 R5 1.82366 -0.00000 0.00000 -0.00000 -0.00000 1.82366 R6 2.66043 0.00000 0.00000 -0.00000 -0.00000 2.66043 R7 2.56481 -0.00000 0.00000 0.00000 0.00000 2.56481 R8 2.49036 -0.00000 0.00000 -0.00000 -0.00000 2.49036 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48893 -0.00000 0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 0.00000 0.00000 0.00000 0.00000 2.53972 R12 2.71945 -0.00000 0.00000 -0.00000 -0.00000 2.71945 R13 2.53348 -0.00000 0.00000 -0.00000 -0.00000 2.53348 R14 2.51833 -0.00000 0.00000 0.00000 0.00000 2.51833 R15 2.19015 -0.00000 0.00000 0.00000 0.00000 2.19015 R16 2.03587 -0.00000 0.00000 -0.00000 -0.00000 2.03587 R17 2.03322 -0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92227 0.00000 0.00000 -0.00000 -0.00000 2.92227 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05588 0.00000 0.00000 -0.00000 -0.00000 2.05588 R21 2.93882 -0.00000 0.00000 -0.00000 -0.00000 2.93882 R22 2.78266 0.00000 0.00000 0.00000 0.00000 2.78266 R23 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R24 2.62786 0.00000 0.00000 0.00000 0.00000 2.62786 R25 2.61310 0.00000 0.00000 -0.00000 -0.00000 2.61310 R26 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R27 2.63003 0.00000 0.00000 0.00000 0.00000 2.63003 R28 2.61775 0.00000 0.00000 0.00000 0.00000 2.61775 R29 2.05252 -0.00000 0.00000 -0.00000 -0.00000 2.05252 R30 2.58171 0.00000 0.00000 0.00000 0.00000 2.58171 R31 2.60113 -0.00000 0.00000 0.00000 0.00000 2.60113 R32 2.04223 -0.00000 0.00000 0.00000 0.00000 2.04223 R33 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R34 2.03616 -0.00000 0.00000 -0.00000 -0.00000 2.03616 R35 2.77325 0.00000 0.00000 0.00000 0.00000 2.77325 R36 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R37 2.64207 0.00000 0.00000 0.00000 0.00000 2.64207 R38 2.61230 0.00000 0.00000 -0.00000 -0.00000 2.61230 R39 2.04110 -0.00000 0.00000 -0.00000 -0.00000 2.04110 R40 2.64058 0.00000 0.00000 -0.00000 -0.00000 2.64058 R41 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R42 2.64229 0.00000 0.00000 0.00000 0.00000 2.64229 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61004 0.00000 0.00000 -0.00000 -0.00000 2.61004 R45 2.04086 0.00000 0.00000 -0.00000 -0.00000 2.04086 R46 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 A1 1.55281 -0.00000 0.00000 0.00000 0.00000 1.55281 A2 1.90712 0.00000 0.00000 0.00000 0.00000 1.90712 A3 1.78887 -0.00000 0.00000 -0.00000 -0.00000 1.78887 A4 1.78510 0.00000 0.00000 0.00000 0.00000 1.78510 A5 1.91589 -0.00000 0.00000 -0.00000 -0.00000 1.91589 A6 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A7 2.25339 0.00000 0.00000 0.00000 0.00000 2.25339 A8 1.95723 -0.00000 0.00000 0.00000 0.00000 1.95723 A9 2.01034 -0.00000 0.00000 -0.00000 -0.00000 2.01034 A10 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 -0.00000 0.00000 -0.00000 -0.00000 2.12192 A12 1.92446 0.00000 0.00000 0.00000 0.00000 1.92446 A13 2.21970 -0.00000 0.00000 -0.00000 -0.00000 2.21970 A14 2.13902 -0.00000 0.00000 0.00000 0.00000 2.13902 A15 1.92989 0.00000 0.00000 -0.00000 -0.00000 1.92989 A16 1.87877 -0.00000 0.00000 0.00000 0.00000 1.87877 A17 1.91740 0.00000 0.00000 0.00000 0.00000 1.91740 A18 1.92798 -0.00000 0.00000 0.00000 0.00000 1.92798 A19 1.88826 -0.00000 0.00000 -0.00000 -0.00000 1.88826 A20 1.92181 -0.00000 0.00000 -0.00000 -0.00000 1.92181 A21 1.83125 0.00000 0.00000 -0.00000 -0.00000 1.83125 A22 1.95281 -0.00000 0.00000 -0.00000 -0.00000 1.95281 A23 1.95658 -0.00000 0.00000 0.00000 0.00000 1.95658 A24 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A25 1.94803 0.00000 0.00000 0.00000 0.00000 1.94803 A26 1.85764 -0.00000 0.00000 -0.00000 -0.00000 1.85764 A27 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A28 2.12566 0.00000 0.00000 0.00000 0.00000 2.12566 A29 2.06198 -0.00000 0.00000 0.00000 0.00000 2.06198 A30 2.06487 0.00000 0.00000 -0.00000 -0.00000 2.06487 A31 2.13967 -0.00000 0.00000 0.00000 0.00000 2.13967 A32 2.07712 -0.00000 0.00000 0.00000 0.00000 2.07712 A33 2.06157 -0.00000 0.00000 0.00000 0.00000 2.06157 A34 2.08879 0.00000 0.00000 0.00000 0.00000 2.08879 A35 2.13195 0.00000 0.00000 -0.00000 -0.00000 2.13195 A36 2.08780 0.00000 0.00000 0.00000 0.00000 2.08780 A37 2.05453 -0.00000 0.00000 -0.00000 -0.00000 2.05453 A38 2.14004 -0.00000 0.00000 -0.00000 -0.00000 2.14004 A39 2.05210 -0.00000 0.00000 -0.00000 -0.00000 2.05210 A40 2.03362 0.00000 0.00000 -0.00000 -0.00000 2.03362 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.16342 0.00000 0.00000 0.00000 0.00000 2.16342 A43 2.22609 -0.00000 0.00000 -0.00000 -0.00000 2.22609 A44 2.04278 0.00000 0.00000 -0.00000 -0.00000 2.04278 A45 2.01429 0.00000 0.00000 0.00000 0.00000 2.01429 A46 1.96825 0.00000 0.00000 -0.00000 -0.00000 1.96825 A47 2.19335 0.00000 0.00000 0.00000 0.00000 2.19335 A48 2.12024 -0.00000 0.00000 0.00000 0.00000 2.12024 A49 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A50 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10017 A51 2.22961 0.00000 0.00000 0.00000 0.00000 2.22961 A52 1.99306 -0.00000 0.00000 -0.00000 -0.00000 1.99306 A53 2.10157 -0.00000 0.00000 -0.00000 -0.00000 2.10157 A54 2.18851 0.00000 0.00000 0.00000 0.00000 2.18851 A55 2.12087 0.00000 0.00000 0.00000 0.00000 2.12087 A56 2.07865 -0.00000 0.00000 -0.00000 -0.00000 2.07865 A57 2.08366 -0.00000 0.00000 -0.00000 -0.00000 2.08366 A58 2.10324 0.00000 0.00000 0.00000 0.00000 2.10324 A59 2.10828 0.00000 0.00000 0.00000 0.00000 2.10828 A60 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07165 A61 2.08848 0.00000 0.00000 0.00000 0.00000 2.08848 A62 2.09983 0.00000 0.00000 -0.00000 -0.00000 2.09983 A63 2.09488 -0.00000 0.00000 0.00000 0.00000 2.09488 A64 2.09907 -0.00000 0.00000 -0.00000 -0.00000 2.09907 A65 2.09150 0.00000 0.00000 0.00000 0.00000 2.09150 A66 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A67 2.08761 -0.00000 0.00000 0.00000 0.00000 2.08761 A68 2.09416 0.00000 0.00000 -0.00000 -0.00000 2.09416 A69 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A70 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A71 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A73 3.14200 0.00000 0.00000 -0.00000 -0.00000 3.14200 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00594 0.00000 0.00000 0.00000 0.00000 -0.00594 D2 3.08046 0.00000 0.00000 0.00000 0.00000 3.08046 D3 0.00231 -0.00000 0.00000 0.00000 0.00000 0.00231 D4 3.13792 -0.00000 0.00000 0.00001 0.00001 3.13793 D5 -2.84931 -0.00000 0.00000 -0.00000 -0.00000 -2.84932 D6 -0.76889 0.00000 0.00000 -0.00000 -0.00000 -0.76889 D7 1.31659 -0.00000 0.00000 -0.00000 -0.00000 1.31659 D8 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00314 D9 3.13666 0.00000 0.00000 0.00000 0.00000 3.13666 D10 -0.01124 0.00000 0.00000 0.00000 0.00000 -0.01124 D11 3.13337 0.00000 0.00000 0.00000 0.00000 3.13337 D12 -0.01275 -0.00000 0.00000 -0.00000 -0.00000 -0.01275 D13 -3.04142 -0.00000 0.00000 0.00000 0.00000 -3.04142 D14 0.00595 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12773 -0.00000 0.00000 -0.00000 -0.00000 -3.12773 D16 0.01589 -0.00000 0.00000 -0.00000 -0.00000 0.01588 D17 -3.12856 -0.00000 0.00000 -0.00000 -0.00000 -3.12856 D18 3.03233 -0.00000 0.00000 -0.00000 -0.00000 3.03232 D19 -0.11212 -0.00000 0.00000 -0.00000 -0.00000 -0.11212 D20 1.76021 -0.00000 0.00000 -0.00000 -0.00000 1.76021 D21 -0.34728 -0.00000 0.00000 -0.00000 -0.00000 -0.34729 D22 -2.43999 -0.00000 0.00000 -0.00000 -0.00000 -2.43999 D23 -1.24429 -0.00000 0.00000 -0.00000 -0.00000 -1.24429 D24 2.93140 -0.00000 0.00000 -0.00000 -0.00000 2.93140 D25 0.83870 -0.00000 0.00000 -0.00000 -0.00000 0.83869 D26 0.00804 -0.00000 0.00000 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D45 0.10711 -0.00000 0.00000 -0.00000 -0.00000 0.10710 D46 -3.02570 -0.00000 0.00000 -0.00000 -0.00000 -3.02571 D47 -1.94156 -0.00000 0.00000 -0.00000 -0.00000 -1.94156 D48 1.20882 -0.00000 0.00000 -0.00000 -0.00000 1.20882 D49 2.24751 -0.00000 0.00000 -0.00000 -0.00000 2.24751 D50 -0.88530 -0.00000 0.00000 -0.00000 -0.00000 -0.88530 D51 -3.08673 -0.00000 0.00000 -0.00000 -0.00000 -3.08673 D52 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D53 -0.02846 -0.00000 0.00000 0.00000 0.00000 -0.02846 D54 3.05321 0.00000 0.00000 0.00000 0.00000 3.05321 D55 0.03888 0.00000 0.00000 0.00000 0.00000 0.03888 D56 3.13427 0.00000 0.00000 0.00000 0.00000 3.13427 D57 -3.01772 0.00000 0.00000 0.00000 0.00000 -3.01772 D58 0.07767 -0.00000 0.00000 0.00000 0.00000 0.07767 D59 3.13592 0.00000 0.00000 0.00000 0.00000 3.13592 D60 -0.05089 0.00000 0.00000 -0.00000 -0.00000 -0.05089 D61 0.05206 -0.00000 0.00000 0.00000 0.00000 0.05206 D62 -3.13475 -0.00000 0.00000 -0.00000 -0.00000 -3.13475 D63 -3.10158 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0.00000 -0.00007 -0.00007 0.06306 D82 -3.07741 -0.00000 0.00000 -0.00007 -0.00007 -3.07748 D83 -3.13849 0.00000 0.00000 0.00000 0.00000 -3.13849 D84 0.00762 -0.00000 0.00000 -0.00000 -0.00000 0.00762 D85 0.00205 0.00000 0.00000 -0.00000 -0.00000 0.00205 D86 -3.13503 -0.00000 0.00000 -0.00001 -0.00001 -3.13504 D87 3.13865 0.00000 0.00000 -0.00000 -0.00000 3.13865 D88 -0.00152 -0.00000 0.00000 -0.00000 -0.00000 -0.00152 D89 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D90 3.14110 -0.00000 0.00000 0.00000 0.00000 3.14110 D91 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13654 0.00000 0.00000 0.00001 0.00001 3.13655 D94 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00379 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14090 0.00000 0.00000 -0.00000 -0.00000 3.14090 D97 3.13939 0.00000 0.00000 0.00000 0.00000 3.13939 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00193 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D106 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000265 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-9.619354D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233002 5.345030 7.761934 2 9 0 -0.190512 7.364940 1.404126 3 9 0 2.984913 10.101591 4.850505 4 8 0 2.750464 5.900376 5.089310 5 1 0 1.807525 5.708600 5.015881 6 7 0 4.881590 6.221715 1.538577 7 7 0 4.823718 8.230836 2.567273 8 7 0 4.701907 7.230233 3.467401 9 7 0 1.897492 7.717778 8.766772 10 7 0 -0.126131 9.166922 15.928866 11 6 0 4.932420 7.573727 1.431007 12 6 0 4.726904 6.044487 2.835253 13 6 0 4.432869 7.515273 4.852066 14 6 0 2.936215 7.293473 5.171724 15 6 0 2.054723 8.057727 4.143425 16 6 0 1.276308 7.346425 3.231461 17 6 0 0.556274 8.057433 2.289052 18 6 0 0.540315 9.448875 2.264299 19 6 0 1.343748 10.158556 3.141666 20 6 0 2.091764 9.443496 4.033642 21 6 0 2.580971 7.822247 6.499324 22 6 0 2.227457 7.106035 7.620357 23 6 0 1.797242 5.503446 9.373221 24 6 0 1.660105 6.849269 9.749259 25 6 0 1.279791 7.324116 11.084756 26 6 0 1.086419 6.437878 12.147337 27 6 0 0.724746 6.907746 13.396080 28 6 0 0.552445 8.280027 13.595319 29 6 0 0.745454 9.175297 12.538758 30 6 0 1.106558 8.695447 11.294976 31 6 0 0.178038 8.769365 14.883565 32 1 0 5.059799 8.087041 0.492426 33 1 0 4.632998 5.108157 3.356886 34 1 0 1.257852 6.267780 3.199763 35 1 0 -0.142563 9.934009 1.572896 36 1 0 2.587619 8.896364 6.618275 37 1 0 1.651105 4.629204 9.985860 38 1 0 1.220000 5.374652 12.011948 39 1 0 0.576672 6.220008 14.215255 40 1 0 0.611405 10.235040 12.697906 41 1 0 1.257409 9.376964 10.471304 42 1 0 4.710496 8.546202 5.035049 43 1 0 5.017474 6.852217 5.486241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097548 0.000000 3 F 5.627315 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802503 4.447515 4.551040 0.965040 0.000000 6 N 6.820100 5.201082 5.442398 4.153633 4.669562 7 N 6.482607 5.219692 3.477655 4.011247 4.631931 8 N 5.300236 5.311404 3.620186 2.864829 3.618095 9 N 2.598499 7.661123 4.711921 4.189777 4.256062 10 N 9.320469 14.636234 11.544795 11.680800 11.610007 11 C 7.234265 5.127255 4.677162 4.576485 5.108326 12 C 5.566056 5.288923 4.853439 3.001310 3.659335 13 C 4.244609 5.769449 2.964056 2.344071 3.191134 14 C 3.316644 4.896562 2.826851 1.407840 1.951935 15 C 4.525938 3.608988 2.354272 2.456200 2.518072 16 C 5.044406 2.343300 3.623751 2.777732 2.479681 17 C 6.334113 1.349196 4.078959 4.160386 3.810281 18 C 7.066168 2.369977 3.618087 5.045522 4.813179 19 C 6.731099 3.630053 2.369978 4.889199 4.850761 20 C 5.542341 4.055062 1.377705 3.755267 3.872343 21 C 2.802119 5.818186 2.842039 2.389656 2.695612 22 C 1.766696 6.674963 4.149599 2.851902 2.985375 23 C 1.676672 8.421568 6.558084 4.406595 4.362179 24 C 2.557422 8.563407 6.027480 4.878976 4.871111 25 C 3.983282 9.791733 7.034749 6.335241 6.302352 26 C 4.662695 10.858479 8.382770 7.271430 7.204825 27 C 6.038255 12.035518 9.398716 8.609341 8.534524 28 C 6.742911 12.248042 9.257795 9.101989 9.044015 29 C 6.300936 11.319604 8.061168 8.380898 8.351027 30 C 4.997655 10.063873 6.858328 7.001795 6.988537 31 C 8.164960 13.557415 10.503126 10.525013 10.459192 32 H 8.267717 5.377582 5.230336 5.589801 6.057715 33 H 5.022006 5.672088 5.466395 2.678216 3.331080 34 H 4.755607 2.554570 4.517278 2.435830 1.978158 35 H 8.062645 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103328 2.176103 3.367521 3.652130 37 H 2.407666 9.193582 7.622200 5.176936 5.088246 38 H 4.369172 10.884699 8.760430 7.109262 7.028631 39 H 6.719700 12.885048 10.419446 9.386714 9.295430 40 H 7.134816 11.680326 8.199576 9.014190 8.996270 41 H 4.954691 9.399917 5.924756 6.578886 6.597057 42 H 4.880715 6.212798 2.330436 3.293185 4.059507 43 H 3.899189 6.636991 3.885087 2.490560 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961774 6.874577 6.015461 0.000000 10 N 15.518761 14.279686 13.503660 7.582260 0.000000 11 C 1.357237 1.317083 2.077985 7.940087 15.437458 12 C 1.317841 2.204837 1.343961 6.781474 14.308887 13 C 3.585227 2.425917 1.439071 4.668412 12.091647 14 C 4.258275 3.350296 2.454870 3.766078 11.340365 15 C 4.259971 3.190856 2.854705 4.638493 12.036737 16 C 4.138706 3.715837 3.435680 5.582422 12.903687 17 C 4.758301 4.280018 4.388512 6.623827 13.701867 18 C 5.457830 4.463514 4.867102 6.864458 13.683714 19 C 5.530365 4.019481 4.467484 6.156772 12.909546 20 C 4.938457 3.329318 3.468719 5.041663 12.103384 21 C 5.697680 4.545095 3.747187 2.370522 9.902162 22 C 6.694362 5.791321 4.835842 1.340661 8.877948 23 C 8.450489 7.932160 6.804234 2.298064 7.752219 24 C 8.842347 7.968570 6.989953 1.332645 6.837375 25 C 10.262445 9.269794 8.351275 2.430962 5.370098 26 C 11.269243 10.438378 9.436147 3.704619 4.818498 27 C 12.583734 11.653978 10.700490 4.843757 3.498982 28 C 12.974713 11.826411 10.995219 5.043822 2.586985 29 C 12.117560 10.814563 10.085947 4.204692 3.500366 30 C 10.749769 9.497681 8.737524 2.823691 4.818168 31 C 14.377156 13.174346 12.375909 6.440304 1.158976 32 H 2.146073 2.093179 3.116517 8.865739 16.320039 33 H 2.146638 3.226606 2.126069 6.599998 14.041993 34 H 3.986620 4.119349 3.586010 5.788197 13.128233 35 H 6.246953 5.343551 5.862461 7.799061 14.376459 36 H 6.182182 4.674792 4.144178 2.545856 9.701791 37 H 9.183066 8.835873 7.652650 3.329590 7.685621 38 H 11.127275 10.504592 9.411490 4.059606 5.615660 39 H 13.387699 12.560108 11.556578 5.802917 3.480617 40 H 12.604439 11.153033 10.533912 4.841947 3.481945 41 H 10.143170 8.746764 8.094917 2.463339 5.634118 42 H 4.202122 2.490420 2.046795 4.746054 11.935389 43 H 4.000006 3.233961 2.078026 4.609269 11.868570 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513405 0.000000 14 C 4.249275 3.197754 1.546399 0.000000 15 C 3.984044 3.592354 2.540081 1.555157 0.000000 16 C 4.081722 3.709264 3.552288 2.553961 1.394116 17 C 4.485629 4.663094 4.678778 3.815436 2.384124 18 C 4.847798 5.426175 5.058393 4.340417 2.785649 19 C 4.741968 5.335279 4.410792 3.855618 2.433616 20 C 4.282414 4.464680 3.141439 2.575060 1.390604 21 C 5.592755 4.603355 2.497443 1.472522 2.425416 22 C 6.770790 5.501940 3.562970 2.556026 3.608962 23 C 8.786021 7.184754 5.606677 4.706807 5.825926 24 C 8.968066 7.606341 5.666947 4.772798 5.748171 25 C 10.324672 9.031851 6.987479 6.140734 7.022875 26 C 11.442097 10.006138 8.098178 7.267252 8.223389 27 C 12.700828 11.326675 9.333780 8.525222 9.418223 28 C 12.948108 11.755967 9.596198 8.809801 9.573116 29 C 11.978223 10.945864 8.685502 7.912893 8.569992 30 C 10.639237 9.576086 7.346309 6.542736 7.242264 31 C 14.317995 13.163547 10.968469 10.203217 10.926068 32 H 1.077335 3.125969 4.441443 5.199537 4.728756 33 H 3.142880 1.075933 2.840743 3.308824 3.995762 34 H 4.282108 3.495290 3.790393 2.785244 2.174722 35 H 5.598797 6.358746 6.126812 5.422442 3.867315 36 H 5.844245 5.198172 2.903766 2.187073 2.666865 37 H 9.624071 7.911684 6.513328 5.650286 6.786142 38 H 11.426911 9.846765 8.134414 7.308620 8.355196 39 H 13.573580 12.114441 10.208686 9.407721 10.344254 40 H 12.357053 11.479111 9.141003 8.408387 8.944439 41 H 9.923928 9.025081 6.717535 5.936739 6.512922 42 H 3.739528 3.331358 1.083224 2.176254 2.843718 43 H 4.119797 2.786502 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550701 4.677723 4.974498 4.273514 2.991214 22 C 4.497207 5.667523 6.084628 5.491584 4.283300 23 C 6.433441 7.632058 8.226971 7.791533 6.642428 24 C 6.547989 7.637591 8.002282 7.396739 6.291632 25 C 7.853327 8.855825 9.102850 8.433909 7.407380 26 C 8.964059 10.004488 10.345954 9.747398 8.710712 27 C 10.189021 11.167642 11.419628 10.775154 9.795612 28 C 10.430970 11.308458 11.391152 10.650534 9.754426 29 C 9.500124 10.312220 10.280148 9.467317 8.615189 30 C 8.177344 9.045250 9.079725 8.286942 7.365948 31 C 11.789931 12.620288 12.642739 11.881116 11.038008 32 H 4.729231 4.848760 5.041811 5.011854 4.815539 33 H 4.036452 5.143751 6.065116 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948715 4.855135 4.842915 3.902198 2.688039 37 H 7.290107 8.496603 9.169819 8.804044 7.668148 38 H 8.999333 10.108043 10.586686 10.078837 8.998268 39 H 11.063545 12.066933 12.379509 11.778155 10.786641 40 H 9.919666 10.634343 10.463425 9.584566 8.825388 41 H 7.519227 8.317572 8.238588 7.371699 6.491847 42 H 4.060300 5.003694 5.087464 4.185640 2.943759 43 H 4.395974 5.619329 6.096597 5.470390 4.169479 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515219 2.218117 1.404084 0.000000 25 C 4.792430 3.598290 2.551852 1.467539 0.000000 26 C 6.004183 4.716137 3.012333 2.499827 1.397100 27 C 7.200495 5.971302 4.393825 3.765318 2.413226 28 C 7.394432 6.315386 5.204328 4.250430 2.783114 29 C 6.455589 5.537946 4.960783 3.745437 2.413816 30 C 5.092608 4.157580 3.789335 2.470634 1.398124 31 C 8.773062 7.727935 6.606961 5.678414 4.211123 32 H 6.503654 7.732524 9.807536 9.938760 11.272442 33 H 4.631632 5.287280 6.662887 7.261681 8.710594 34 H 3.879963 4.602658 6.243936 6.587552 7.955466 35 H 6.012227 7.084223 9.178116 8.922901 9.965446 36 H 1.080704 2.083065 4.441433 3.854082 4.912416 37 H 4.818309 3.473108 1.077488 2.232655 2.933939 38 H 6.183202 4.826876 2.704195 2.736411 2.159554 39 H 8.131419 6.855860 5.044655 4.638417 3.393149 40 H 6.937087 6.179305 5.903196 4.610612 3.394477 41 H 4.466049 3.771739 4.062185 2.659465 2.142663 42 H 2.683857 3.863079 6.046913 5.865854 7.061316 43 H 2.811377 3.521799 5.224720 5.426349 6.748061 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785012 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423543 13.663371 13.857823 12.841806 11.519260 33 H 9.571751 10.922380 11.468966 10.768538 9.397750 34 H 8.950832 10.230281 10.611989 9.794541 8.452747 35 H 11.205005 12.235121 12.155548 11.027890 9.879939 36 H 6.234443 7.305036 7.293898 6.206730 4.909730 37 H 2.874396 4.204700 5.250120 5.291923 4.306350 38 H 1.080104 2.124024 3.375485 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387705 3.864593 3.385219 2.139423 1.079656 42 H 8.256125 9.406252 9.520423 8.510169 7.224772 43 H 7.745648 8.999787 9.366551 8.566496 7.241144 31 32 33 34 35 31 C 0.000000 32 H 15.211904 0.000000 33 H 12.888578 4.154640 0.000000 34 H 11.997298 5.009410 3.572258 0.000000 35 H 13.365369 5.625236 7.019790 4.248423 0.000000 36 H 8.610298 6.655276 5.400995 4.512644 5.829790 37 H 6.580150 10.663072 7.284531 6.992188 10.106244 38 H 4.566831 12.441884 9.307506 8.857410 11.472494 39 H 2.665477 14.556794 11.644491 11.036637 13.196225 40 H 2.667042 13.167226 11.389153 10.313669 11.154593 41 H 4.582822 10.756397 8.957247 7.908372 9.025071 42 H 10.843719 4.579112 3.826537 4.525509 6.120842 43 H 10.742685 5.144391 2.779158 4.438953 7.172008 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585176 2.201494 0.000000 39 H 8.301861 4.644658 2.446030 0.000000 40 H 6.531416 6.313602 4.946140 4.292323 0.000000 41 H 4.104421 4.788724 4.288762 4.944385 2.472119 42 H 2.671296 7.015217 8.421366 10.333241 8.852915 43 H 3.371087 6.043244 7.693429 9.814077 9.103024 41 42 43 41 H 0.000000 42 H 6.493601 0.000000 43 H 6.735228 1.779717 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): 0.3356619 0.0584122 0.0556087 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 2821.9893033629 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 = 2821.9541132380 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= 0.000065 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2705. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 358 227. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2705. Iteration 1 A^-1*A deviation from orthogonality is 3.16D-15 for 2142 1809. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.67D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001177 -0.000000246 -0.000000585 2 9 -0.000001737 0.000002896 0.000000628 3 9 0.000000997 -0.000000047 0.000000361 4 8 -0.000001601 0.000000063 -0.000000587 5 1 -0.000001771 0.000000712 -0.000000373 6 7 -0.000002393 -0.000000429 -0.000001124 7 7 -0.000000818 -0.000000631 -0.000000607 8 7 -0.000001225 -0.000000806 -0.000000842 9 7 0.000000642 -0.000000278 0.000000105 10 7 0.000003637 -0.000000760 0.000001056 11 6 -0.000001644 -0.000000425 -0.000000807 12 6 -0.000002211 -0.000000644 -0.000001111 13 6 -0.000000646 -0.000000956 -0.000000659 14 6 -0.000000691 -0.000000101 -0.000000264 15 6 -0.000000515 0.000000814 0.000000129 16 6 -0.000001250 0.000001479 0.000000171 17 6 -0.000001028 0.000002191 0.000000587 18 6 -0.000000130 0.000002217 0.000000946 19 6 0.000000585 0.000001371 0.000000904 20 6 0.000000394 0.000000834 0.000000476 21 6 0.000000034 -0.000000182 -0.000000090 22 6 -0.000000108 -0.000000208 -0.000000162 23 6 -0.000000685 -0.000000376 -0.000000389 24 6 0.000000326 -0.000000392 -0.000000014 25 6 0.000001055 -0.000000465 0.000000200 26 6 0.000000780 -0.000000601 0.000000028 27 6 0.000001458 -0.000000667 0.000000247 28 6 0.000002388 -0.000000624 0.000000618 29 6 0.000002636 -0.000000488 0.000000810 30 6 0.000001978 -0.000000409 0.000000585 31 6 0.000003067 -0.000000692 0.000000874 32 1 -0.000001533 -0.000000279 -0.000000718 33 1 -0.000002639 -0.000000716 -0.000001332 34 1 -0.000001932 0.000001508 -0.000000069 35 1 -0.000000035 0.000002822 0.000001245 36 1 0.000000770 -0.000000193 0.000000205 37 1 -0.000001026 -0.000000437 -0.000000567 38 1 0.000000066 -0.000000668 -0.000000288 39 1 0.000001238 -0.000000788 0.000000125 40 1 0.000003381 -0.000000438 0.000001106 41 1 0.000002177 -0.000000298 0.000000699 42 1 0.000000072 -0.000001174 -0.000000500 43 1 -0.000000888 -0.000001490 -0.000001015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003637 RMS 0.000001160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000080 RMS 0.000000019 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= -8.64D-12 DEPred=-9.62D-12 R= 8.98D-01 Trust test= 8.98D-01 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00089 0.00346 0.00512 0.00618 0.00961 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01973 0.02088 0.02119 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02326 0.02383 0.02478 0.02504 0.02517 Eigenvalues --- 0.02724 0.02939 0.03939 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07141 0.07338 Eigenvalues --- 0.07947 0.08365 0.09125 0.11870 0.12707 Eigenvalues --- 0.14211 0.15808 0.15870 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16099 Eigenvalues --- 0.16142 0.16756 0.20178 0.21427 0.22088 Eigenvalues --- 0.22718 0.23006 0.23188 0.23739 0.23818 Eigenvalues --- 0.24025 0.24399 0.24804 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33117 0.34248 0.34730 Eigenvalues --- 0.34949 0.35365 0.35519 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38014 0.40979 Eigenvalues --- 0.41089 0.41391 0.42084 0.42497 0.42970 Eigenvalues --- 0.44026 0.45216 0.45580 0.46210 0.46382 Eigenvalues --- 0.46631 0.47178 0.47474 0.47844 0.49753 Eigenvalues --- 0.50297 0.52079 0.52447 0.52611 0.53458 Eigenvalues --- 0.53977 0.54752 0.55082 0.57035 0.57640 Eigenvalues --- 0.60902 0.67164 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-8.77596636D-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: 0.47030 0.52970 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002278 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 3.33857 0.00000 0.00000 0.00000 0.00000 3.33857 R2 3.16845 0.00000 0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 -0.00000 0.00000 -0.00000 0.00000 2.54961 R4 2.60348 -0.00000 -0.00000 0.00000 -0.00000 2.60348 R5 1.82366 0.00000 0.00000 0.00000 0.00000 1.82366 R6 2.66043 -0.00000 0.00000 0.00000 0.00000 2.66043 R7 2.56481 0.00000 -0.00000 0.00000 -0.00000 2.56481 R8 2.49036 0.00000 0.00000 -0.00000 0.00000 2.49036 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48893 0.00000 0.00000 -0.00000 0.00000 2.48893 R11 2.53972 -0.00000 -0.00000 0.00000 -0.00000 2.53972 R12 2.71945 0.00000 0.00000 -0.00000 0.00000 2.71945 R13 2.53348 0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.51833 0.00000 -0.00000 -0.00000 -0.00000 2.51833 R15 2.19015 -0.00000 -0.00000 -0.00000 -0.00000 2.19015 R16 2.03587 0.00000 0.00000 -0.00000 0.00000 2.03587 R17 2.03322 0.00000 -0.00000 0.00000 -0.00000 2.03322 R18 2.92227 -0.00000 0.00000 0.00000 0.00000 2.92227 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05588 -0.00000 0.00000 0.00000 0.00000 2.05588 R21 2.93882 0.00000 0.00000 -0.00000 0.00000 2.93882 R22 2.78266 -0.00000 -0.00000 0.00000 -0.00000 2.78266 R23 2.63450 0.00000 -0.00000 0.00000 -0.00000 2.63450 R24 2.62786 -0.00000 -0.00000 0.00000 -0.00000 2.62786 R25 2.61310 -0.00000 0.00000 0.00000 0.00000 2.61310 R26 2.03952 -0.00000 -0.00000 0.00000 -0.00000 2.03952 R27 2.63003 -0.00000 -0.00000 -0.00000 -0.00000 2.63003 R28 2.61775 -0.00000 -0.00000 -0.00000 -0.00000 2.61775 R29 2.05252 0.00000 0.00000 -0.00000 0.00000 2.05252 R30 2.58171 -0.00000 -0.00000 0.00000 -0.00000 2.58171 R31 2.60113 0.00000 -0.00000 0.00000 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0.07767 D59 3.13592 -0.00000 -0.00000 -0.00000 -0.00000 3.13592 D60 -0.05089 -0.00000 0.00000 0.00000 0.00000 -0.05089 D61 0.05206 0.00000 -0.00000 -0.00000 -0.00000 0.05206 D62 -3.13475 0.00000 0.00000 -0.00000 0.00000 -3.13475 D63 -3.10158 0.00000 0.00000 -0.00000 0.00000 -3.10158 D64 0.08206 0.00000 -0.00000 0.00000 -0.00000 0.08206 D65 0.08592 0.00000 -0.00000 -0.00000 -0.00000 0.08592 D66 -3.01363 -0.00000 -0.00000 0.00000 -0.00000 -3.01363 D67 -0.03782 0.00000 0.00000 0.00000 0.00000 -0.03782 D68 3.05958 0.00000 0.00000 -0.00000 0.00000 3.05958 D69 3.05048 -0.00000 0.00000 -0.00000 0.00000 3.05048 D70 -0.04363 -0.00000 0.00000 0.00000 0.00000 -0.04363 D71 0.08518 0.00000 -0.00000 -0.00000 -0.00000 0.08518 D72 -3.11610 -0.00000 -0.00000 -0.00000 -0.00000 -3.11610 D73 -3.06508 0.00000 -0.00000 -0.00000 -0.00000 -3.06508 D74 0.01683 0.00000 -0.00000 -0.00000 -0.00000 0.01683 D75 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D76 3.13365 0.00000 -0.00000 0.00000 -0.00000 3.13365 D77 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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=-8.779348D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232988 5.345030 7.761932 2 9 0 -0.190506 7.364957 1.404118 3 9 0 2.984921 10.101591 4.850508 4 8 0 2.750453 5.900376 5.089308 5 1 0 1.807513 5.708604 5.015877 6 7 0 4.881589 6.221706 1.538581 7 7 0 4.823725 8.230827 2.567277 8 7 0 4.701906 7.230225 3.467404 9 7 0 1.897488 7.717778 8.766771 10 7 0 -0.126121 9.166919 15.928871 11 6 0 4.932427 7.573718 1.431012 12 6 0 4.726899 6.044479 2.835256 13 6 0 4.432866 7.515265 4.852069 14 6 0 2.936210 7.293472 5.171724 15 6 0 2.054724 8.057731 4.143423 16 6 0 1.276309 7.346434 3.231456 17 6 0 0.556280 8.057446 2.289046 18 6 0 0.540327 9.448888 2.264294 19 6 0 1.343761 10.158564 3.141664 20 6 0 2.091771 9.443500 4.033641 21 6 0 2.580966 7.822247 6.499323 22 6 0 2.227450 7.106036 7.620355 23 6 0 1.797229 5.503446 9.373219 24 6 0 1.660099 6.849269 9.749259 25 6 0 1.279789 7.324117 11.084756 26 6 0 1.086458 6.437881 12.147347 27 6 0 0.724788 6.907748 13.396091 28 6 0 0.552448 8.280026 13.595321 29 6 0 0.745417 9.175293 12.538751 30 6 0 1.106518 8.695444 11.294968 31 6 0 0.178046 8.769363 14.883568 32 1 0 5.059811 8.087031 0.492431 33 1 0 4.632986 5.108150 3.356888 34 1 0 1.257847 6.267788 3.199757 35 1 0 -0.142547 9.934026 1.572889 36 1 0 2.587619 8.896363 6.618275 37 1 0 1.651086 4.629205 9.985857 38 1 0 1.220072 5.374658 12.011964 39 1 0 0.576747 6.220012 14.215274 40 1 0 0.611339 10.235034 12.697892 41 1 0 1.257338 9.376959 10.471289 42 1 0 4.710497 8.546193 5.035053 43 1 0 5.017466 6.852207 5.486245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097551 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802505 4.447515 4.551040 0.965040 0.000000 6 N 6.820099 5.201082 5.442400 4.153633 4.669561 7 N 6.482607 5.219692 3.477657 4.011247 4.631931 8 N 5.300235 5.311403 3.620187 2.864829 3.618095 9 N 2.598499 7.661127 4.711920 4.189777 4.256065 10 N 9.320468 14.636245 11.544796 11.680800 11.610010 11 C 7.234264 5.127255 4.677165 4.576486 5.108326 12 C 5.566054 5.288922 4.853440 3.001309 3.659335 13 C 4.244608 5.769448 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407840 1.951935 15 C 4.525940 3.608988 2.354272 2.456200 2.518072 16 C 5.044409 2.343300 3.623751 2.777732 2.479681 17 C 6.334116 1.349196 4.078959 4.160386 3.810282 18 C 7.066171 2.369977 3.618088 5.045523 4.813179 19 C 6.731100 3.630053 2.369978 4.889199 4.850761 20 C 5.542342 4.055062 1.377704 3.755267 3.872343 21 C 2.802119 5.818187 2.842038 2.389656 2.695613 22 C 1.766696 6.674966 4.149599 2.851902 2.985376 23 C 1.676672 8.421573 6.558084 4.406595 4.362182 24 C 2.557422 8.563414 6.027479 4.878976 4.871114 25 C 3.983282 9.791741 7.034749 6.335241 6.302354 26 C 4.662694 10.858503 8.382767 7.271430 7.204834 27 C 6.038254 12.035541 9.398714 8.609341 8.534532 28 C 6.742911 12.248052 9.257796 9.101989 9.044018 29 C 6.300935 11.319599 8.061172 8.380897 8.351025 30 C 4.997655 10.063865 6.858331 7.001795 6.988533 31 C 8.164959 13.557425 10.503128 10.525013 10.459194 32 H 8.267717 5.377583 5.230339 5.589801 6.057716 33 H 5.022003 5.672087 5.466395 2.678215 3.331079 34 H 4.755609 2.554570 4.517278 2.435830 1.978158 35 H 8.062648 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103329 2.176103 3.367520 3.652130 37 H 2.407666 9.193588 7.622200 5.176936 5.088249 38 H 4.369171 10.884734 8.760425 7.109262 7.028645 39 H 6.719699 12.885080 10.419443 9.386715 9.295441 40 H 7.134815 11.680310 8.199582 9.014190 8.996264 41 H 4.954690 9.399893 5.924762 6.578885 6.597047 42 H 4.880714 6.212797 2.330436 3.293185 4.059507 43 H 3.899187 6.636991 3.885086 2.490561 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961773 6.874577 6.015460 0.000000 10 N 15.518759 14.279686 13.503658 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781472 14.308885 13 C 3.585227 2.425917 1.439071 4.668410 12.091645 14 C 4.258276 3.350297 2.454870 3.766078 11.340365 15 C 4.259972 3.190857 2.854705 4.638495 12.036742 16 C 4.138706 3.715838 3.435679 5.582425 12.903694 17 C 4.758302 4.280018 4.388512 6.623831 13.701877 18 C 5.457831 4.463515 4.867101 6.864462 13.683724 19 C 5.530367 4.019482 4.467484 6.156775 12.909553 20 C 4.938458 3.329320 3.468720 5.041665 12.103389 21 C 5.697680 4.545096 3.747187 2.370522 9.902163 22 C 6.694362 5.791321 4.835841 1.340661 8.877948 23 C 8.450487 7.932158 6.804232 2.298064 7.752218 24 C 8.842345 7.968569 6.989951 1.332645 6.837375 25 C 10.262443 9.269793 8.351273 2.430962 5.370098 26 C 11.269235 10.438369 9.436137 3.704618 4.818498 27 C 12.583728 11.653971 10.700481 4.843757 3.498982 28 C 12.974711 11.826410 10.995216 5.043823 2.586985 29 C 12.117563 10.814569 10.085952 4.204694 3.500366 30 C 10.749773 9.497688 8.737530 2.823693 4.818168 31 C 14.377155 13.174346 12.375907 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865740 16.320040 33 H 2.146638 3.226606 2.126069 6.599996 14.041989 34 H 3.986620 4.119349 3.586009 5.788200 13.128239 35 H 6.246954 5.343552 5.862461 7.799066 14.376471 36 H 6.182183 4.674793 4.144178 2.545855 9.701793 37 H 9.183065 8.835873 7.652649 3.329590 7.685618 38 H 11.127262 10.504577 9.411472 4.059604 5.615660 39 H 13.387689 12.560097 11.556564 5.802917 3.480617 40 H 12.604447 11.153045 10.533923 4.841949 3.481945 41 H 10.143179 8.746778 8.094931 2.463341 5.634118 42 H 4.202122 2.490420 2.046795 4.746052 11.935386 43 H 4.000006 3.233961 2.078026 4.609266 11.868565 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249276 3.197754 1.546399 0.000000 15 C 3.984046 3.592354 2.540080 1.555157 0.000000 16 C 4.081722 3.709263 3.552287 2.553961 1.394116 17 C 4.485629 4.663093 4.678778 3.815436 2.384124 18 C 4.847799 5.426175 5.058392 4.340417 2.785649 19 C 4.741970 5.335279 4.410792 3.855618 2.433616 20 C 4.282416 4.464681 3.141439 2.575060 1.390604 21 C 5.592756 4.603355 2.497442 1.472522 2.425417 22 C 6.770790 5.501938 3.562968 2.556026 3.608963 23 C 8.786020 7.184751 5.606675 4.706807 5.825928 24 C 8.968065 7.606338 5.666944 4.772798 5.748173 25 C 10.324672 9.031849 6.987476 6.140734 7.022878 26 C 11.442091 10.006128 8.098166 7.267251 8.223396 27 C 12.700822 11.326666 9.333769 8.525221 9.418230 28 C 12.948108 11.755965 9.596195 8.809801 9.573119 29 C 11.978229 10.945867 8.685508 7.912895 8.569991 30 C 10.639242 9.576090 7.346316 6.542738 7.242262 31 C 14.317995 13.163544 10.968466 10.203218 10.926072 32 H 1.077335 3.125969 4.441443 5.199538 4.728758 33 H 3.142880 1.075933 2.840743 3.308823 3.995761 34 H 4.282108 3.495289 3.790393 2.785244 2.174722 35 H 5.598798 6.358745 6.126812 5.422442 3.867315 36 H 5.844246 5.198172 2.903765 2.187073 2.666865 37 H 9.624071 7.911683 6.513327 5.650287 6.786144 38 H 11.426898 9.846749 8.134393 7.308616 8.355206 39 H 13.573571 12.114429 10.208670 9.407719 10.344264 40 H 12.357063 11.479119 9.141015 8.408390 8.944436 41 H 9.923939 9.025091 6.717552 5.936743 6.512915 42 H 3.739528 3.331358 1.083224 2.176254 2.843717 43 H 4.119797 2.786502 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550702 4.677724 4.974499 4.273515 2.991215 22 C 4.497210 5.667526 6.084631 5.491586 4.283301 23 C 6.433445 7.632062 8.226976 7.791536 6.642430 24 C 6.547993 7.637596 8.002287 7.396743 6.291634 25 C 7.853332 8.855831 9.102857 8.433913 7.407383 26 C 8.964073 10.004507 10.345972 9.747410 8.710719 27 C 10.189034 11.167661 11.419646 10.775166 9.795619 28 C 10.430976 11.308466 11.391161 10.650541 9.754430 29 C 9.500121 10.312216 10.280145 9.467316 8.615190 30 C 8.177339 9.045243 9.079720 8.286939 7.365947 31 C 11.789937 12.620296 12.642748 11.881123 11.038013 32 H 4.729232 4.848761 5.041814 5.011857 4.815541 33 H 4.036450 5.143750 6.065116 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948716 4.855135 4.842916 3.902199 2.688039 37 H 7.290111 8.496607 9.169823 8.804047 7.668150 38 H 8.999354 10.108071 10.586712 10.078853 8.998277 39 H 11.063564 12.066958 12.379535 11.778172 10.786650 40 H 9.919657 10.634331 10.463414 9.584560 8.825387 41 H 7.519213 8.317553 8.238570 7.371687 6.491842 42 H 4.060299 5.003693 5.087463 4.185639 2.943758 43 H 4.395974 5.619329 6.096596 5.470390 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792430 3.598290 2.551851 1.467538 0.000000 26 C 6.004181 4.716136 3.012332 2.499826 1.397100 27 C 7.200494 5.971301 4.393824 3.765318 2.413226 28 C 7.394432 6.315386 5.204327 4.250429 2.783114 29 C 6.455592 5.537947 4.960782 3.745437 2.413816 30 C 5.092610 4.157581 3.789334 2.470634 1.398124 31 C 8.773062 7.727935 6.606960 5.678414 4.211122 32 H 6.503656 7.732524 9.807535 9.938760 11.272442 33 H 4.631631 5.287278 6.662884 7.261677 8.710590 34 H 3.879964 4.602660 6.243940 6.587556 7.955471 35 H 6.012228 7.084226 9.178121 8.922907 9.965454 36 H 1.080704 2.083065 4.441432 3.854082 4.912416 37 H 4.818310 3.473108 1.077488 2.232654 2.933937 38 H 6.183198 4.826873 2.704195 2.736410 2.159553 39 H 8.131417 6.855859 5.044654 4.638417 3.393148 40 H 6.937091 6.179306 5.903195 4.610612 3.394477 41 H 4.466053 3.771741 4.062184 2.659465 2.142663 42 H 2.683857 3.863078 6.046911 5.865852 7.061313 43 H 2.811376 3.521796 5.224716 5.426344 6.748056 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423538 13.663366 13.857824 12.841812 11.519266 33 H 9.571740 10.922370 11.468962 10.768540 9.397753 34 H 8.950847 10.230295 10.611995 9.794538 8.452742 35 H 11.205027 12.235143 12.155558 11.027886 9.879932 36 H 6.234441 7.305034 7.293899 6.206734 4.909734 37 H 2.874395 4.204698 5.250117 5.291920 4.306347 38 H 1.080104 2.124025 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256111 9.406240 9.520421 8.510177 7.224782 43 H 7.745629 8.999769 9.366545 8.566503 7.241153 31 32 33 34 35 31 C 0.000000 32 H 15.211905 0.000000 33 H 12.888574 4.154640 0.000000 34 H 11.997304 5.009410 3.572256 0.000000 35 H 13.365381 5.625238 7.019789 4.248423 0.000000 36 H 8.610299 6.655277 5.400994 4.512645 5.829791 37 H 6.580146 10.663072 7.284528 6.992192 10.106249 38 H 4.566832 12.441873 9.307489 8.857432 11.472526 39 H 2.665477 14.556787 11.644478 11.036657 13.196256 40 H 2.667042 13.167236 11.389159 10.313660 11.154579 41 H 4.582822 10.756408 8.957255 7.908357 9.025049 42 H 10.843716 4.579111 3.826537 4.525509 6.120840 43 H 10.742680 5.144391 2.779158 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585171 2.201495 0.000000 39 H 8.301859 4.644657 2.446030 0.000000 40 H 6.531422 6.313598 4.946141 4.292323 0.000000 41 H 4.104428 4.788720 4.288762 4.944385 2.472119 42 H 2.671296 7.015216 8.421342 10.333222 8.852931 43 H 3.371087 6.043241 7.693398 9.814052 9.103040 41 42 43 41 H 0.000000 42 H 6.493623 0.000000 43 H 6.735250 1.779717 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): 0.3356620 0.0584122 0.0556087 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 2821.9891774993 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 = 2821.9539873760 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 205. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 3015 2922. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 205. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3230 371. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.51D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001205 -0.000000251 -0.000000570 2 9 -0.000001740 0.000002889 0.000000626 3 9 0.000001049 -0.000000002 0.000000405 4 8 -0.000001620 0.000000077 -0.000000588 5 1 -0.000001767 0.000000697 -0.000000365 6 7 -0.000002441 -0.000000419 -0.000001131 7 7 -0.000000844 -0.000000649 -0.000000607 8 7 -0.000001230 -0.000000781 -0.000000827 9 7 0.000000623 -0.000000284 0.000000094 10 7 0.000003633 -0.000000759 0.000001057 11 6 -0.000001597 -0.000000433 -0.000000807 12 6 -0.000002178 -0.000000641 -0.000001123 13 6 -0.000000646 -0.000000958 -0.000000680 14 6 -0.000000698 -0.000000052 -0.000000298 15 6 -0.000000494 0.000000727 0.000000155 16 6 -0.000001215 0.000001491 0.000000206 17 6 -0.000001035 0.000002201 0.000000581 18 6 -0.000000145 0.000002198 0.000000933 19 6 0.000000551 0.000001490 0.000000854 20 6 0.000000351 0.000000732 0.000000471 21 6 0.000000031 -0.000000172 -0.000000065 22 6 -0.000000107 -0.000000220 -0.000000133 23 6 -0.000000630 -0.000000386 -0.000000422 24 6 0.000000346 -0.000000380 -0.000000042 25 6 0.000001037 -0.000000461 0.000000193 26 6 0.000000767 -0.000000611 0.000000037 27 6 0.000001431 -0.000000662 0.000000253 28 6 0.000002381 -0.000000619 0.000000654 29 6 0.000002659 -0.000000490 0.000000821 30 6 0.000001991 -0.000000397 0.000000581 31 6 0.000003084 -0.000000708 0.000000839 32 1 -0.000001538 -0.000000279 -0.000000715 33 1 -0.000002633 -0.000000717 -0.000001331 34 1 -0.000001930 0.000001510 -0.000000066 35 1 -0.000000026 0.000002815 0.000001256 36 1 0.000000761 -0.000000205 0.000000203 37 1 -0.000001023 -0.000000433 -0.000000585 38 1 0.000000044 -0.000000660 -0.000000279 39 1 0.000001229 -0.000000788 0.000000114 40 1 0.000003393 -0.000000434 0.000001106 41 1 0.000002193 -0.000000299 0.000000707 42 1 0.000000077 -0.000001184 -0.000000500 43 1 -0.000000887 -0.000001493 -0.000001009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003633 RMS 0.000001160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000033 RMS 0.000000007 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= -3.32D-11 DEPred=-8.78D-12 R= 3.78D+00 Trust test= 3.78D+00 RLast= 7.49D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 Eigenvalues --- 0.00089 0.00346 0.00512 0.00618 0.00961 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01973 0.02088 0.02119 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02326 0.02383 0.02478 0.02504 0.02517 Eigenvalues --- 0.02724 0.02939 0.03939 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07141 0.07338 Eigenvalues --- 0.07947 0.08365 0.09125 0.11870 0.12707 Eigenvalues --- 0.14211 0.15808 0.15870 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16099 Eigenvalues --- 0.16142 0.16756 0.20178 0.21427 0.22088 Eigenvalues --- 0.22718 0.23006 0.23188 0.23739 0.23818 Eigenvalues --- 0.24025 0.24399 0.24804 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33117 0.34248 0.34730 Eigenvalues --- 0.34949 0.35365 0.35519 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38014 0.40979 Eigenvalues --- 0.41089 0.41391 0.42084 0.42497 0.42970 Eigenvalues --- 0.44026 0.45216 0.45580 0.46210 0.46382 Eigenvalues --- 0.46631 0.47178 0.47474 0.47844 0.49753 Eigenvalues --- 0.50297 0.52079 0.52447 0.52611 0.53458 Eigenvalues --- 0.53977 0.54752 0.55082 0.57035 0.57640 Eigenvalues --- 0.60902 0.67164 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-1.03771717D-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= 8.93653451D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001614 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 3.33857 -0.00000 0.00000 -0.00000 -0.00000 3.33857 R2 3.16845 -0.00000 0.00000 0.00000 0.00000 3.16845 R3 2.54961 0.00000 0.00000 -0.00000 -0.00000 2.54961 R4 2.60348 0.00000 0.00000 0.00000 0.00000 2.60348 R5 1.82366 0.00000 0.00000 -0.00000 -0.00000 1.82366 R6 2.66043 -0.00000 0.00000 -0.00000 -0.00000 2.66043 R7 2.56481 -0.00000 0.00000 0.00000 0.00000 2.56481 R8 2.49036 0.00000 0.00000 -0.00000 -0.00000 2.49036 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48893 -0.00000 0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 -0.00000 0.00000 0.00000 0.00000 2.53972 R12 2.71945 -0.00000 0.00000 -0.00000 -0.00000 2.71945 R13 2.53348 -0.00000 0.00000 -0.00000 -0.00000 2.53348 R14 2.51833 0.00000 0.00000 0.00000 0.00000 2.51833 R15 2.19015 0.00000 0.00000 0.00000 0.00000 2.19015 R16 2.03587 -0.00000 0.00000 -0.00000 -0.00000 2.03587 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92227 0.00000 0.00000 -0.00000 -0.00000 2.92227 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05588 0.00000 0.00000 -0.00000 -0.00000 2.05588 R21 2.93882 -0.00000 0.00000 -0.00000 -0.00000 2.93882 R22 2.78266 -0.00000 0.00000 -0.00000 -0.00000 2.78266 R23 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R24 2.62786 0.00000 0.00000 0.00000 0.00000 2.62786 R25 2.61310 0.00000 0.00000 -0.00000 -0.00000 2.61310 R26 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R27 2.63003 -0.00000 0.00000 0.00000 0.00000 2.63003 R28 2.61775 -0.00000 0.00000 -0.00000 -0.00000 2.61775 R29 2.05252 -0.00000 0.00000 -0.00000 -0.00000 2.05252 R30 2.58171 0.00000 0.00000 0.00000 0.00000 2.58171 R31 2.60113 -0.00000 0.00000 0.00000 0.00000 2.60113 R32 2.04223 -0.00000 0.00000 0.00000 0.00000 2.04223 R33 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R34 2.03616 0.00000 0.00000 0.00000 0.00000 2.03616 R35 2.77325 0.00000 0.00000 0.00000 0.00000 2.77325 R36 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R37 2.64207 0.00000 0.00000 0.00000 0.00000 2.64207 R38 2.61230 0.00000 0.00000 -0.00000 -0.00000 2.61230 R39 2.04110 0.00000 0.00000 -0.00000 -0.00000 2.04110 R40 2.64058 -0.00000 0.00000 -0.00000 -0.00000 2.64058 R41 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R42 2.64229 -0.00000 0.00000 -0.00000 -0.00000 2.64229 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61004 0.00000 0.00000 -0.00000 -0.00000 2.61004 R45 2.04086 -0.00000 0.00000 -0.00000 -0.00000 2.04086 R46 2.04025 0.00000 0.00000 -0.00000 -0.00000 2.04025 A1 1.55281 0.00000 0.00000 0.00000 0.00000 1.55281 A2 1.90712 0.00000 0.00000 0.00000 0.00000 1.90712 A3 1.78887 -0.00000 0.00000 -0.00000 -0.00000 1.78887 A4 1.78510 0.00000 0.00000 0.00000 0.00000 1.78510 A5 1.91589 -0.00000 0.00000 -0.00000 -0.00000 1.91589 A6 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A7 2.25339 0.00000 0.00000 0.00000 0.00000 2.25339 A8 1.95723 -0.00000 0.00000 0.00000 0.00000 1.95723 A9 2.01034 -0.00000 0.00000 -0.00000 -0.00000 2.01034 A10 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 0.00000 0.00000 0.00000 0.00000 2.12192 A12 1.92446 -0.00000 0.00000 0.00000 0.00000 1.92446 A13 2.21970 -0.00000 0.00000 -0.00000 -0.00000 2.21970 A14 2.13902 0.00000 0.00000 0.00000 0.00000 2.13902 A15 1.92989 0.00000 0.00000 -0.00000 -0.00000 1.92989 A16 1.87877 -0.00000 0.00000 0.00000 0.00000 1.87877 A17 1.91740 -0.00000 0.00000 -0.00000 -0.00000 1.91740 A18 1.92798 -0.00000 0.00000 0.00000 0.00000 1.92798 A19 1.88826 0.00000 0.00000 -0.00000 -0.00000 1.88826 A20 1.92181 -0.00000 0.00000 -0.00000 -0.00000 1.92181 A21 1.83125 0.00000 0.00000 -0.00000 -0.00000 1.83125 A22 1.95281 -0.00000 0.00000 -0.00000 -0.00000 1.95281 A23 1.95658 0.00000 0.00000 0.00000 0.00000 1.95658 A24 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A25 1.94803 -0.00000 0.00000 0.00000 0.00000 1.94803 A26 1.85764 0.00000 0.00000 -0.00000 -0.00000 1.85764 A27 2.09242 -0.00000 0.00000 0.00000 0.00000 2.09242 A28 2.12566 0.00000 0.00000 0.00000 0.00000 2.12566 A29 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 A30 2.06487 0.00000 0.00000 -0.00000 -0.00000 2.06487 A31 2.13967 -0.00000 0.00000 0.00000 0.00000 2.13967 A32 2.07712 -0.00000 0.00000 -0.00000 -0.00000 2.07712 A33 2.06157 -0.00000 0.00000 -0.00000 -0.00000 2.06157 A34 2.08879 -0.00000 0.00000 -0.00000 -0.00000 2.08879 A35 2.13195 0.00000 0.00000 0.00000 0.00000 2.13195 A36 2.08780 0.00000 0.00000 0.00000 0.00000 2.08780 A37 2.05453 -0.00000 0.00000 -0.00000 -0.00000 2.05453 A38 2.14004 -0.00000 0.00000 -0.00000 -0.00000 2.14004 A39 2.05210 -0.00000 0.00000 -0.00000 -0.00000 2.05210 A40 2.03362 0.00000 0.00000 -0.00000 -0.00000 2.03362 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.16342 0.00000 0.00000 0.00000 0.00000 2.16342 A43 2.22609 0.00000 0.00000 0.00000 0.00000 2.22609 A44 2.04278 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09488 A64 2.09907 0.00000 0.00000 -0.00000 -0.00000 2.09907 A65 2.09150 -0.00000 0.00000 0.00000 0.00000 2.09150 A66 2.09262 -0.00000 0.00000 0.00000 0.00000 2.09262 A67 2.08761 0.00000 0.00000 0.00000 0.00000 2.08761 A68 2.09416 0.00000 0.00000 -0.00000 -0.00000 2.09416 A69 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A70 2.10431 -0.00000 0.00000 0.00000 0.00000 2.10431 A71 2.07958 0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09930 0.00000 0.00000 -0.00000 -0.00000 2.09930 A73 3.14200 0.00000 0.00000 -0.00000 -0.00000 3.14200 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00594 0.00000 0.00000 0.00000 0.00000 -0.00594 D2 3.08046 0.00000 0.00000 0.00000 0.00000 3.08046 D3 0.00231 -0.00000 0.00000 0.00000 0.00000 0.00231 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13793 D5 -2.84931 -0.00000 0.00000 0.00000 0.00000 -2.84931 D6 -0.76889 0.00000 0.00000 0.00000 0.00000 -0.76889 D7 1.31659 -0.00000 0.00000 -0.00000 -0.00000 1.31659 D8 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D81 0.06310 -0.00000 0.00000 -0.00003 -0.00003 0.06307 D82 -3.07744 -0.00000 0.00000 -0.00003 -0.00003 -3.07747 D83 -3.13849 0.00000 0.00000 0.00000 0.00000 -3.13849 D84 0.00762 -0.00000 0.00000 -0.00000 -0.00000 0.00762 D85 0.00205 0.00000 0.00000 -0.00000 -0.00000 0.00205 D86 -3.13503 -0.00000 0.00000 -0.00000 -0.00000 -3.13503 D87 3.13865 0.00000 0.00000 -0.00000 -0.00000 3.13865 D88 -0.00152 -0.00000 0.00000 -0.00000 -0.00000 -0.00152 D89 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D90 3.14110 -0.00000 0.00000 0.00000 0.00000 3.14110 D91 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13655 0.00000 0.00000 0.00000 0.00000 3.13655 D94 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00379 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14090 0.00000 0.00000 -0.00000 -0.00000 3.14090 D97 3.13939 0.00000 0.00000 0.00000 0.00000 3.13939 D98 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D106 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.348394D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232997 5.345030 7.761934 2 9 0 -0.190510 7.364945 1.404124 3 9 0 2.984915 10.101591 4.850506 4 8 0 2.750461 5.900376 5.089310 5 1 0 1.807522 5.708601 5.015880 6 7 0 4.881590 6.221712 1.538578 7 7 0 4.823720 8.230833 2.567274 8 7 0 4.701907 7.230231 3.467402 9 7 0 1.897491 7.717778 8.766771 10 7 0 -0.126128 9.166921 15.928868 11 6 0 4.932422 7.573724 1.431009 12 6 0 4.726903 6.044485 2.835254 13 6 0 4.432869 7.515271 4.852067 14 6 0 2.936214 7.293472 5.171724 15 6 0 2.054723 8.057728 4.143425 16 6 0 1.276309 7.346427 3.231460 17 6 0 0.556276 8.057437 2.289050 18 6 0 0.540318 9.448879 2.264298 19 6 0 1.343751 10.158558 3.141666 20 6 0 2.091766 9.443498 4.033642 21 6 0 2.580970 7.822247 6.499324 22 6 0 2.227455 7.106035 7.620356 23 6 0 1.797237 5.503446 9.373221 24 6 0 1.660103 6.849269 9.749259 25 6 0 1.279791 7.324116 11.084756 26 6 0 1.086431 6.437879 12.147340 27 6 0 0.724758 6.907747 13.396083 28 6 0 0.552446 8.280027 13.595319 29 6 0 0.745443 9.175296 12.538756 30 6 0 1.106546 8.695446 11.294974 31 6 0 0.178041 8.769364 14.883566 32 1 0 5.059802 8.087038 0.492428 33 1 0 4.632995 5.108155 3.356886 34 1 0 1.257851 6.267782 3.199761 35 1 0 -0.142559 9.934014 1.572894 36 1 0 2.587619 8.896364 6.618275 37 1 0 1.651098 4.629205 9.985859 38 1 0 1.220021 5.374654 12.011952 39 1 0 0.576694 6.220009 14.215260 40 1 0 0.611386 10.235038 12.697902 41 1 0 1.257389 9.376962 10.471300 42 1 0 4.710496 8.546199 5.035050 43 1 0 5.017472 6.852214 5.486242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097548 0.000000 3 F 5.627315 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802503 4.447515 4.551040 0.965040 0.000000 6 N 6.820100 5.201083 5.442399 4.153633 4.669561 7 N 6.482607 5.219692 3.477655 4.011247 4.631930 8 N 5.300236 5.311404 3.620186 2.864829 3.618095 9 N 2.598499 7.661124 4.711920 4.189777 4.256063 10 N 9.320469 14.636237 11.544795 11.680800 11.610008 11 C 7.234265 5.127255 4.677163 4.576486 5.108325 12 C 5.566056 5.288923 4.853440 3.001310 3.659335 13 C 4.244609 5.769449 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407840 1.951935 15 C 4.525939 3.608988 2.354272 2.456200 2.518072 16 C 5.044407 2.343300 3.623751 2.777732 2.479681 17 C 6.334114 1.349196 4.078959 4.160386 3.810281 18 C 7.066169 2.369977 3.618087 5.045522 4.813179 19 C 6.731099 3.630053 2.369978 4.889199 4.850761 20 C 5.542341 4.055062 1.377705 3.755267 3.872343 21 C 2.802119 5.818186 2.842039 2.389656 2.695613 22 C 1.766696 6.674963 4.149599 2.851902 2.985375 23 C 1.676672 8.421569 6.558084 4.406595 4.362180 24 C 2.557422 8.563409 6.027480 4.878976 4.871112 25 C 3.983282 9.791736 7.034749 6.335241 6.302353 26 C 4.662694 10.858486 8.382769 7.271430 7.204827 27 C 6.038254 12.035524 9.398715 8.609341 8.534527 28 C 6.742911 12.248045 9.257795 9.101989 9.044016 29 C 6.300935 11.319603 8.061169 8.380898 8.351027 30 C 4.997655 10.063871 6.858329 7.001795 6.988536 31 C 8.164959 13.557418 10.503127 10.525013 10.459193 32 H 8.267717 5.377582 5.230337 5.589801 6.057715 33 H 5.022006 5.672088 5.466395 2.678216 3.331080 34 H 4.755607 2.554570 4.517278 2.435830 1.978158 35 H 8.062646 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103328 2.176103 3.367521 3.652130 37 H 2.407666 9.193583 7.622200 5.176936 5.088247 38 H 4.369171 10.884709 8.760428 7.109262 7.028635 39 H 6.719699 12.885057 10.419445 9.386714 9.295433 40 H 7.134816 11.680321 8.199578 9.014190 8.996269 41 H 4.954691 9.399910 5.924758 6.578886 6.597055 42 H 4.880715 6.212797 2.330436 3.293185 4.059507 43 H 3.899189 6.636991 3.885086 2.490560 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961773 6.874577 6.015461 0.000000 10 N 15.518760 14.279686 13.503660 7.582260 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781474 14.308887 13 C 3.585227 2.425917 1.439071 4.668411 12.091646 14 C 4.258275 3.350297 2.454870 3.766078 11.340365 15 C 4.259972 3.190856 2.854705 4.638493 12.036739 16 C 4.138706 3.715837 3.435680 5.582423 12.903689 17 C 4.758302 4.280018 4.388512 6.623828 13.701870 18 C 5.457831 4.463515 4.867102 6.864459 13.683717 19 C 5.530366 4.019482 4.467484 6.156773 12.909548 20 C 4.938458 3.329319 3.468719 5.041663 12.103386 21 C 5.697680 4.545095 3.747187 2.370522 9.902163 22 C 6.694362 5.791321 4.835842 1.340661 8.877948 23 C 8.450489 7.932159 6.804233 2.298064 7.752218 24 C 8.842346 7.968570 6.989953 1.332645 6.837375 25 C 10.262444 9.269793 8.351274 2.430962 5.370098 26 C 11.269241 10.438375 9.436144 3.704619 4.818498 27 C 12.583733 11.653976 10.700487 4.843757 3.498982 28 C 12.974712 11.826411 10.995218 5.043822 2.586985 29 C 12.117561 10.814565 10.085948 4.204693 3.500366 30 C 10.749771 9.497683 8.737526 2.823692 4.818168 31 C 14.377156 13.174346 12.375908 6.440304 1.158976 32 H 2.146073 2.093179 3.116517 8.865739 16.320040 33 H 2.146638 3.226606 2.126069 6.599998 14.041992 34 H 3.986620 4.119349 3.586010 5.788198 13.128235 35 H 6.246954 5.343552 5.862461 7.799063 14.376463 36 H 6.182182 4.674792 4.144178 2.545855 9.701792 37 H 9.183066 8.835874 7.652650 3.329590 7.685620 38 H 11.127271 10.504588 9.411485 4.059605 5.615660 39 H 13.387696 12.560105 11.556574 5.802917 3.480617 40 H 12.604442 11.153037 10.533915 4.841948 3.481945 41 H 10.143173 8.746769 8.094922 2.463340 5.634117 42 H 4.202122 2.490420 2.046795 4.746054 11.935388 43 H 4.000006 3.233961 2.078026 4.609268 11.868568 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249275 3.197754 1.546399 0.000000 15 C 3.984045 3.592354 2.540081 1.555157 0.000000 16 C 4.081722 3.709264 3.552287 2.553961 1.394116 17 C 4.485629 4.663094 4.678778 3.815436 2.384124 18 C 4.847799 5.426176 5.058393 4.340417 2.785649 19 C 4.741969 5.335279 4.410792 3.855618 2.433616 20 C 4.282415 4.464680 3.141439 2.575060 1.390604 21 C 5.592755 4.603355 2.497443 1.472522 2.425417 22 C 6.770790 5.501939 3.562969 2.556026 3.608962 23 C 8.786021 7.184753 5.606677 4.706807 5.825927 24 C 8.968065 7.606340 5.666946 4.772798 5.748172 25 C 10.324672 9.031851 6.987478 6.140734 7.022876 26 C 11.442095 10.006135 8.098174 7.267252 8.223391 27 C 12.700826 11.326672 9.333777 8.525222 9.418225 28 C 12.948108 11.755967 9.596197 8.809801 9.573117 29 C 11.978225 10.945865 8.685504 7.912894 8.569992 30 C 10.639238 9.576087 7.346311 6.542736 7.242263 31 C 14.317995 13.163546 10.968468 10.203217 10.926069 32 H 1.077335 3.125969 4.441443 5.199538 4.728757 33 H 3.142880 1.075933 2.840743 3.308824 3.995762 34 H 4.282108 3.495290 3.790393 2.785244 2.174722 35 H 5.598797 6.358746 6.126812 5.422442 3.867315 36 H 5.844245 5.198172 2.903765 2.187073 2.666865 37 H 9.624071 7.911684 6.513328 5.650286 6.786142 38 H 11.426907 9.846760 8.134408 7.308618 8.355198 39 H 13.573577 12.114437 10.208682 9.407720 10.344257 40 H 12.357056 11.479114 9.141007 8.408388 8.944439 41 H 9.923931 9.025084 6.717541 5.936740 6.512920 42 H 3.739528 3.331358 1.083224 2.176254 2.843718 43 H 4.119797 2.786502 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550701 4.677724 4.974498 4.273515 2.991214 22 C 4.497208 5.667524 6.084629 5.491584 4.283300 23 C 6.433442 7.632059 8.226972 7.791534 6.642429 24 C 6.547990 7.637592 8.002283 7.396740 6.291632 25 C 7.853329 8.855827 9.102852 8.433910 7.407381 26 C 8.964063 10.004494 10.345959 9.747401 8.710714 27 C 10.189025 11.167648 11.419633 10.775157 9.795614 28 C 10.430972 11.308460 11.391155 10.650536 9.754427 29 C 9.500123 10.312219 10.280147 9.467317 8.615190 30 C 8.177342 9.045248 9.079724 8.286941 7.365948 31 C 11.789933 12.620290 12.642741 11.881118 11.038010 32 H 4.729231 4.848761 5.041812 5.011855 4.815539 33 H 4.036451 5.143751 6.065116 6.030922 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948715 4.855135 4.842915 3.902198 2.688039 37 H 7.290108 8.496604 9.169820 8.804044 7.668148 38 H 8.999339 10.108051 10.586693 10.078841 8.998271 39 H 11.063551 12.066940 12.379516 11.778160 10.786644 40 H 9.919664 10.634340 10.463422 9.584564 8.825388 41 H 7.519223 8.317567 8.238583 7.371695 6.491845 42 H 4.060300 5.003694 5.087463 4.185639 2.943758 43 H 4.395974 5.619329 6.096597 5.470390 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515219 2.218117 1.404084 0.000000 25 C 4.792430 3.598290 2.551851 1.467539 0.000000 26 C 6.004182 4.716137 3.012332 2.499826 1.397100 27 C 7.200495 5.971301 4.393825 3.765318 2.413226 28 C 7.394432 6.315386 5.204328 4.250430 2.783114 29 C 6.455590 5.537947 4.960783 3.745437 2.413816 30 C 5.092609 4.157581 3.789335 2.470634 1.398124 31 C 8.773062 7.727935 6.606960 5.678414 4.211122 32 H 6.503655 7.732524 9.807536 9.938760 11.272442 33 H 4.631632 5.287280 6.662886 7.261680 8.710593 34 H 3.879964 4.602658 6.243937 6.587553 7.955468 35 H 6.012227 7.084224 9.178117 8.922902 9.965448 36 H 1.080704 2.083065 4.441432 3.854082 4.912416 37 H 4.818310 3.473108 1.077488 2.232655 2.933938 38 H 6.183200 4.826875 2.704195 2.736411 2.159554 39 H 8.131419 6.855860 5.044654 4.638417 3.393148 40 H 6.937089 6.179305 5.903196 4.610612 3.394477 41 H 4.466050 3.771739 4.062185 2.659465 2.142663 42 H 2.683857 3.863078 6.046913 5.865854 7.061315 43 H 2.811377 3.521798 5.224719 5.426348 6.748060 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785012 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423541 13.663370 13.857824 12.841808 11.519262 33 H 9.571748 10.922377 11.468965 10.768539 9.397751 34 H 8.950837 10.230285 10.611991 9.794541 8.452746 35 H 11.205011 12.235127 12.155551 11.027889 9.879936 36 H 6.234443 7.305035 7.293898 6.206732 4.909731 37 H 2.874396 4.204699 5.250119 5.291922 4.306349 38 H 1.080104 2.124024 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139423 1.079656 42 H 8.256121 9.406249 9.520422 8.510171 7.224775 43 H 7.745643 8.999781 9.366549 8.566498 7.241147 31 32 33 34 35 31 C 0.000000 32 H 15.211904 0.000000 33 H 12.888577 4.154640 0.000000 34 H 11.997300 5.009410 3.572258 0.000000 35 H 13.365372 5.625237 7.019790 4.248423 0.000000 36 H 8.610298 6.655276 5.400994 4.512645 5.829790 37 H 6.580149 10.663072 7.284530 6.992189 10.106245 38 H 4.566831 12.441881 9.307501 8.857416 11.472503 39 H 2.665477 14.556792 11.644487 11.036643 13.196234 40 H 2.667042 13.167229 11.389155 10.313667 11.154589 41 H 4.582822 10.756400 8.957249 7.908368 9.025064 42 H 10.843718 4.579111 3.826537 4.525509 6.120841 43 H 10.742684 5.144391 2.779158 4.438953 7.172008 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585175 2.201494 0.000000 39 H 8.301860 4.644657 2.446030 0.000000 40 H 6.531418 6.313601 4.946141 4.292323 0.000000 41 H 4.104424 4.788723 4.288762 4.944385 2.472119 42 H 2.671296 7.015217 8.421359 10.333235 8.852920 43 H 3.371087 6.043244 7.693420 9.814069 9.103029 41 42 43 41 H 0.000000 42 H 6.493607 0.000000 43 H 6.735234 1.779717 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): 0.3356619 0.0584122 0.0556087 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 2821.9892586803 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 = 2821.9540685563 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= 0.000024 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1641. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1675 173. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1641. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3302 223. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.30D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001194 -0.000000255 -0.000000590 2 9 -0.000001740 0.000002893 0.000000626 3 9 0.000001003 -0.000000041 0.000000365 4 8 -0.000001615 0.000000066 -0.000000591 5 1 -0.000001765 0.000000708 -0.000000367 6 7 -0.000002425 -0.000000429 -0.000001123 7 7 -0.000000831 -0.000000633 -0.000000611 8 7 -0.000001233 -0.000000797 -0.000000832 9 7 0.000000628 -0.000000287 0.000000116 10 7 0.000003634 -0.000000758 0.000001061 11 6 -0.000001614 -0.000000425 -0.000000807 12 6 -0.000002188 -0.000000650 -0.000001121 13 6 -0.000000642 -0.000000953 -0.000000666 14 6 -0.000000694 -0.000000093 -0.000000275 15 6 -0.000000507 0.000000806 0.000000134 16 6 -0.000001238 0.000001482 0.000000181 17 6 -0.000001034 0.000002174 0.000000586 18 6 -0.000000138 0.000002216 0.000000935 19 6 0.000000593 0.000001415 0.000000906 20 6 0.000000385 0.000000804 0.000000485 21 6 0.000000034 -0.000000173 -0.000000075 22 6 -0.000000105 -0.000000212 -0.000000151 23 6 -0.000000653 -0.000000373 -0.000000396 24 6 0.000000338 -0.000000381 -0.000000026 25 6 0.000001044 -0.000000467 0.000000191 26 6 0.000000776 -0.000000605 0.000000028 27 6 0.000001450 -0.000000677 0.000000245 28 6 0.000002386 -0.000000616 0.000000631 29 6 0.000002647 -0.000000485 0.000000805 30 6 0.000001980 -0.000000407 0.000000585 31 6 0.000003072 -0.000000697 0.000000865 32 1 -0.000001536 -0.000000279 -0.000000717 33 1 -0.000002637 -0.000000713 -0.000001333 34 1 -0.000001931 0.000001505 -0.000000067 35 1 -0.000000036 0.000002822 0.000001244 36 1 0.000000765 -0.000000198 0.000000202 37 1 -0.000001026 -0.000000433 -0.000000581 38 1 0.000000056 -0.000000658 -0.000000279 39 1 0.000001236 -0.000000790 0.000000123 40 1 0.000003385 -0.000000437 0.000001105 41 1 0.000002183 -0.000000298 0.000000702 42 1 0.000000074 -0.000001179 -0.000000501 43 1 -0.000000890 -0.000001491 -0.000001012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003634 RMS 0.000001160 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 0.000000010 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= 1.18D-11 DEPred=-1.35D-12 R=-8.77D+00 Trust test=-8.77D+00 RLast= 5.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00089 0.00346 0.00512 0.00618 0.00961 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01973 0.02088 0.02119 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02326 0.02383 0.02478 0.02504 0.02517 Eigenvalues --- 0.02724 0.02939 0.03939 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07141 0.07338 Eigenvalues --- 0.07947 0.08365 0.09125 0.11870 0.12707 Eigenvalues --- 0.14211 0.15808 0.15870 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16099 Eigenvalues --- 0.16142 0.16756 0.20178 0.21427 0.22088 Eigenvalues --- 0.22718 0.23006 0.23188 0.23739 0.23818 Eigenvalues --- 0.24025 0.24399 0.24804 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33117 0.34248 0.34730 Eigenvalues --- 0.34949 0.35365 0.35519 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38014 0.40979 Eigenvalues --- 0.41089 0.41391 0.42084 0.42497 0.42970 Eigenvalues --- 0.44026 0.45216 0.45580 0.46210 0.46382 Eigenvalues --- 0.46631 0.47178 0.47474 0.47844 0.49753 Eigenvalues --- 0.50297 0.52079 0.52447 0.52611 0.53458 Eigenvalues --- 0.53977 0.54752 0.55082 0.57035 0.57640 Eigenvalues --- 0.60902 0.67164 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-2.53608446D-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= 8.93653451D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002608 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 3.33857 0.00000 0.00000 0.00000 0.00000 3.33857 R2 3.16845 0.00000 0.00000 0.00000 0.00000 3.16845 R3 2.54961 -0.00000 0.00000 0.00000 0.00000 2.54961 R4 2.60348 -0.00000 0.00000 -0.00000 -0.00000 2.60348 R5 1.82366 -0.00000 0.00000 0.00000 0.00000 1.82366 R6 2.66043 -0.00000 0.00000 0.00000 0.00000 2.66043 R7 2.56481 0.00000 0.00000 -0.00000 -0.00000 2.56481 R8 2.49036 -0.00000 0.00000 0.00000 0.00000 2.49036 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48893 0.00000 0.00000 0.00000 0.00000 2.48893 R11 2.53972 -0.00000 0.00000 -0.00000 -0.00000 2.53972 R12 2.71945 0.00000 0.00000 0.00000 0.00000 2.71945 R13 2.53348 0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.51833 0.00000 0.00000 -0.00000 -0.00000 2.51833 R15 2.19015 0.00000 0.00000 -0.00000 -0.00000 2.19015 R16 2.03587 0.00000 0.00000 0.00000 0.00000 2.03587 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92227 -0.00000 0.00000 0.00000 0.00000 2.92227 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05588 -0.00000 0.00000 0.00000 0.00000 2.05588 R21 2.93882 0.00000 0.00000 0.00000 0.00000 2.93882 R22 2.78266 -0.00000 0.00000 -0.00000 -0.00000 2.78266 R23 2.63450 0.00000 0.00000 -0.00000 -0.00000 2.63450 R24 2.62786 -0.00000 0.00000 -0.00000 -0.00000 2.62786 R25 2.61310 -0.00000 0.00000 0.00000 0.00000 2.61310 R26 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R27 2.63003 0.00000 0.00000 -0.00000 -0.00000 2.63003 R28 2.61775 -0.00000 0.00000 0.00000 0.00000 2.61775 R29 2.05252 0.00000 0.00000 0.00000 0.00000 2.05252 R30 2.58171 -0.00000 0.00000 -0.00000 -0.00000 2.58171 R31 2.60113 0.00000 0.00000 -0.00000 -0.00000 2.60113 R32 2.04223 0.00000 0.00000 -0.00000 -0.00000 2.04223 R33 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R34 2.03616 0.00000 0.00000 0.00000 0.00000 2.03616 R35 2.77325 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1.95723 0.00000 0.00000 -0.00000 -0.00000 1.95723 A9 2.01034 0.00000 0.00000 0.00000 0.00000 2.01034 A10 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A11 2.12192 0.00000 0.00000 -0.00000 -0.00000 2.12192 A12 1.92446 -0.00000 0.00000 -0.00000 -0.00000 1.92446 A13 2.21970 0.00000 0.00000 0.00000 0.00000 2.21970 A14 2.13902 0.00000 0.00000 -0.00000 -0.00000 2.13902 A15 1.92989 -0.00000 0.00000 0.00000 0.00000 1.92989 A16 1.87877 0.00000 0.00000 -0.00000 -0.00000 1.87877 A17 1.91740 -0.00000 0.00000 0.00000 0.00000 1.91740 A18 1.92798 0.00000 0.00000 -0.00000 -0.00000 1.92798 A19 1.88826 -0.00000 0.00000 0.00000 0.00000 1.88826 A20 1.92181 0.00000 0.00000 0.00000 0.00000 1.92181 A21 1.83125 -0.00000 0.00000 0.00000 0.00000 1.83125 A22 1.95281 0.00000 0.00000 0.00000 0.00000 1.95281 A23 1.95658 0.00000 0.00000 -0.00000 -0.00000 1.95658 A24 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A25 1.94803 -0.00000 0.00000 -0.00000 -0.00000 1.94803 A26 1.85764 0.00000 0.00000 0.00000 0.00000 1.85764 A27 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A28 2.12566 -0.00000 0.00000 -0.00000 -0.00000 2.12566 A29 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 A30 2.06487 -0.00000 0.00000 0.00000 0.00000 2.06487 A31 2.13967 0.00000 0.00000 -0.00000 -0.00000 2.13967 A32 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A33 2.06157 0.00000 0.00000 0.00000 0.00000 2.06157 A34 2.08879 0.00000 0.00000 0.00000 0.00000 2.08879 A35 2.13195 -0.00000 0.00000 -0.00000 -0.00000 2.13195 A36 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A37 2.05453 0.00000 0.00000 0.00000 0.00000 2.05453 A38 2.14004 0.00000 0.00000 0.00000 0.00000 2.14004 A39 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 A40 2.03362 -0.00000 0.00000 0.00000 0.00000 2.03362 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.16342 -0.00000 0.00000 -0.00000 -0.00000 2.16342 A43 2.22609 0.00000 0.00000 0.00000 0.00000 2.22609 A44 2.04278 -0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01429 0.00000 0.00000 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2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A65 2.09150 -0.00000 0.00000 -0.00000 -0.00000 2.09150 A66 2.09262 0.00000 0.00000 -0.00000 -0.00000 2.09262 A67 2.08761 -0.00000 0.00000 -0.00000 -0.00000 2.08761 A68 2.09416 0.00000 0.00000 0.00000 0.00000 2.09416 A69 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A70 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A71 2.07958 0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A73 3.14200 -0.00000 0.00000 0.00000 0.00000 3.14200 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00594 -0.00000 0.00000 -0.00000 -0.00000 -0.00594 D2 3.08046 -0.00000 0.00000 -0.00000 -0.00000 3.08046 D3 0.00231 0.00000 0.00000 -0.00000 -0.00000 0.00231 D4 3.13793 0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.84931 0.00000 0.00000 0.00000 0.00000 -2.84931 D6 -0.76889 -0.00000 0.00000 -0.00000 -0.00000 -0.76889 D7 1.31659 0.00000 0.00000 0.00000 0.00000 1.31659 D8 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D9 3.13666 -0.00000 0.00000 -0.00000 -0.00000 3.13666 D10 -0.01124 -0.00000 0.00000 -0.00000 -0.00000 -0.01124 D11 3.13337 -0.00000 0.00000 -0.00000 -0.00000 3.13337 D12 -0.01275 0.00000 0.00000 0.00000 0.00000 -0.01275 D13 -3.04142 0.00000 0.00000 -0.00000 -0.00000 -3.04142 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00595 D15 -3.12773 0.00000 0.00000 0.00000 0.00000 -3.12773 D16 0.01589 0.00000 0.00000 0.00000 0.00000 0.01589 D17 -3.12856 0.00000 0.00000 0.00000 0.00000 -3.12856 D18 3.03232 0.00000 0.00000 0.00000 0.00000 3.03233 D19 -0.11212 0.00000 0.00000 0.00000 0.00000 -0.11212 D20 1.76021 0.00000 0.00000 0.00000 0.00000 1.76021 D21 -0.34729 0.00000 0.00000 0.00000 0.00000 -0.34729 D22 -2.43999 0.00000 0.00000 0.00000 0.00000 -2.43999 D23 -1.24429 0.00000 0.00000 0.00000 0.00000 -1.24429 D24 2.93140 0.00000 0.00000 0.00000 0.00000 2.93140 D25 0.83869 -0.00000 0.00000 0.00000 0.00000 0.83869 D26 0.00804 0.00000 0.00000 0.00000 0.00000 0.00804 D27 -3.08098 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0.10710 0.00000 0.00000 0.00000 0.00000 0.10710 D46 -3.02571 0.00000 0.00000 0.00000 0.00000 -3.02570 D47 -1.94156 0.00000 0.00000 0.00000 0.00000 -1.94156 D48 1.20882 0.00000 0.00000 0.00000 0.00000 1.20882 D49 2.24751 0.00000 0.00000 0.00000 0.00000 2.24751 D50 -0.88530 0.00000 0.00000 0.00000 0.00000 -0.88530 D51 -3.08673 0.00000 0.00000 0.00000 0.00000 -3.08673 D52 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D53 -0.02846 0.00000 0.00000 -0.00000 -0.00000 -0.02846 D54 3.05321 -0.00000 0.00000 -0.00000 -0.00000 3.05321 D55 0.03888 -0.00000 0.00000 -0.00000 -0.00000 0.03888 D56 3.13427 -0.00000 0.00000 -0.00000 -0.00000 3.13427 D57 -3.01772 -0.00000 0.00000 -0.00000 -0.00000 -3.01772 D58 0.07767 -0.00000 0.00000 -0.00000 -0.00000 0.07767 D59 3.13592 -0.00000 0.00000 -0.00000 -0.00000 3.13592 D60 -0.05089 0.00000 0.00000 0.00000 0.00000 -0.05089 D61 0.05206 0.00000 0.00000 0.00000 0.00000 0.05206 D62 -3.13475 0.00000 0.00000 0.00000 0.00000 -3.13475 D63 -3.10158 0.00000 0.00000 0.00000 0.00000 -3.10158 D64 0.08206 0.00000 0.00000 -0.00000 -0.00000 0.08206 D65 0.08592 -0.00000 0.00000 -0.00000 -0.00000 0.08592 D66 -3.01363 -0.00000 0.00000 -0.00000 -0.00000 -3.01363 D67 -0.03782 0.00000 0.00000 0.00000 0.00000 -0.03782 D68 3.05958 0.00000 0.00000 0.00000 0.00000 3.05958 D69 3.05048 -0.00000 0.00000 0.00000 0.00000 3.05048 D70 -0.04363 -0.00000 0.00000 0.00000 0.00000 -0.04363 D71 0.08518 0.00000 0.00000 -0.00000 -0.00000 0.08518 D72 -3.11610 -0.00000 0.00000 -0.00000 -0.00000 -3.11610 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01683 0.00000 0.00000 -0.00000 -0.00000 0.01683 D75 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00174 D76 3.13365 0.00000 0.00000 -0.00000 -0.00000 3.13365 D77 -3.13333 -0.00000 0.00000 0.00000 0.00000 -3.13333 D78 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D79 -3.08876 0.00000 0.00000 0.00004 0.00004 -3.08871 D80 0.05389 0.00000 0.00000 0.00004 0.00004 0.05393 D81 0.06307 0.00000 0.00000 0.00004 0.00004 0.06312 D82 -3.07747 0.00000 0.00000 0.00004 0.00004 -3.07742 D83 -3.13849 -0.00000 0.00000 -0.00000 -0.00000 -3.13849 D84 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D85 0.00205 -0.00000 0.00000 0.00000 0.00000 0.00205 D86 -3.13503 0.00000 0.00000 0.00000 0.00000 -3.13503 D87 3.13865 -0.00000 0.00000 0.00000 0.00000 3.13865 D88 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D89 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D90 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D91 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D94 -0.00379 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D97 3.13939 -0.00000 0.00000 -0.00000 -0.00000 3.13939 D98 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D106 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 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=-3.527563D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232981 5.345030 7.761930 2 9 0 -0.190504 7.364965 1.404114 3 9 0 2.984924 10.101590 4.850509 4 8 0 2.750448 5.900376 5.089307 5 1 0 1.807508 5.708606 5.015875 6 7 0 4.881589 6.221702 1.538582 7 7 0 4.823728 8.230824 2.567279 8 7 0 4.701906 7.230221 3.467405 9 7 0 1.897487 7.717778 8.766771 10 7 0 -0.126116 9.166918 15.928873 11 6 0 4.932430 7.573714 1.431013 12 6 0 4.726896 6.044475 2.835257 13 6 0 4.432865 7.515262 4.852070 14 6 0 2.936208 7.293471 5.171724 15 6 0 2.054724 8.057733 4.143422 16 6 0 1.276309 7.346437 3.231454 17 6 0 0.556283 8.057451 2.289043 18 6 0 0.540333 9.448894 2.264292 19 6 0 1.343767 10.158567 3.141663 20 6 0 2.091775 9.443502 4.033641 21 6 0 2.580964 7.822246 6.499323 22 6 0 2.227446 7.106036 7.620355 23 6 0 1.797224 5.503446 9.373218 24 6 0 1.660097 6.849270 9.749258 25 6 0 1.279788 7.324117 11.084756 26 6 0 1.086475 6.437882 12.147351 27 6 0 0.724806 6.907749 13.396096 28 6 0 0.552450 8.280025 13.595322 29 6 0 0.745401 9.175291 12.538748 30 6 0 1.106501 8.695443 11.294964 31 6 0 0.178049 8.769362 14.883570 32 1 0 5.059816 8.087027 0.492433 33 1 0 4.632981 5.108146 3.356889 34 1 0 1.257845 6.267792 3.199754 35 1 0 -0.142539 9.934033 1.572887 36 1 0 2.587619 8.896363 6.618275 37 1 0 1.651078 4.629206 9.985856 38 1 0 1.220103 5.374660 12.011971 39 1 0 0.576779 6.220014 14.215282 40 1 0 0.611310 10.235031 12.697886 41 1 0 1.257308 9.376956 10.471282 42 1 0 4.710497 8.546189 5.035054 43 1 0 5.017463 6.852203 5.486246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097553 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802506 4.447515 4.551040 0.965040 0.000000 6 N 6.820099 5.201082 5.442401 4.153633 4.669561 7 N 6.482606 5.219692 3.477658 4.011248 4.631931 8 N 5.300234 5.311403 3.620188 2.864829 3.618094 9 N 2.598499 7.661130 4.711920 4.189777 4.256066 10 N 9.320468 14.636250 11.544797 11.680800 11.610011 11 C 7.234264 5.127256 4.677166 4.576486 5.108326 12 C 5.566053 5.288921 4.853441 3.001309 3.659334 13 C 4.244607 5.769448 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407840 1.951935 15 C 4.525940 3.608988 2.354272 2.456200 2.518072 16 C 5.044410 2.343300 3.623751 2.777733 2.479682 17 C 6.334117 1.349196 4.078959 4.160386 3.810282 18 C 7.066172 2.369977 3.618088 5.045523 4.813179 19 C 6.731101 3.630053 2.369978 4.889199 4.850761 20 C 5.542343 4.055062 1.377704 3.755267 3.872343 21 C 2.802119 5.818187 2.842038 2.389656 2.695613 22 C 1.766696 6.674967 4.149599 2.851902 2.985377 23 C 1.676672 8.421576 6.558084 4.406595 4.362183 24 C 2.557422 8.563416 6.027479 4.878976 4.871115 25 C 3.983282 9.791745 7.034749 6.335241 6.302356 26 C 4.662694 10.858513 8.382766 7.271430 7.204838 27 C 6.038253 12.035551 9.398714 8.609341 8.534536 28 C 6.742910 12.248056 9.257796 9.101989 9.044019 29 C 6.300935 11.319597 8.061173 8.380897 8.351024 30 C 4.997655 10.063862 6.858333 7.001795 6.988531 31 C 8.164958 13.557430 10.503128 10.525013 10.459196 32 H 8.267717 5.377583 5.230341 5.589802 6.057716 33 H 5.022002 5.672087 5.466395 2.678214 3.331078 34 H 4.755611 2.554570 4.517278 2.435830 1.978159 35 H 8.062649 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103329 2.176102 3.367520 3.652130 37 H 2.407667 9.193590 7.622200 5.176937 5.088250 38 H 4.369170 10.884749 8.760423 7.109262 7.028651 39 H 6.719698 12.885095 10.419442 9.386715 9.295447 40 H 7.134815 11.680303 8.199584 9.014190 8.996261 41 H 4.954690 9.399883 5.924765 6.578885 6.597043 42 H 4.880714 6.212796 2.330436 3.293185 4.059507 43 H 3.899186 6.636991 3.885086 2.490561 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961773 6.874577 6.015459 0.000000 10 N 15.518759 14.279686 13.503657 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781472 14.308884 13 C 3.585227 2.425917 1.439071 4.668409 12.091643 14 C 4.258276 3.350298 2.454870 3.766078 11.340366 15 C 4.259972 3.190857 2.854705 4.638496 12.036744 16 C 4.138706 3.715838 3.435679 5.582427 12.903697 17 C 4.758302 4.280019 4.388511 6.623833 13.701881 18 C 5.457831 4.463516 4.867101 6.864463 13.683729 19 C 5.530367 4.019483 4.467484 6.156776 12.909557 20 C 4.938459 3.329321 3.468720 5.041665 12.103391 21 C 5.697680 4.545096 3.747187 2.370522 9.902163 22 C 6.694361 5.791321 4.835841 1.340661 8.877948 23 C 8.450487 7.932158 6.804231 2.298064 7.752217 24 C 8.842344 7.968568 6.989950 1.332645 6.837374 25 C 10.262442 9.269792 8.351271 2.430962 5.370098 26 C 11.269232 10.438366 9.436132 3.704618 4.818498 27 C 12.583725 11.653968 10.700477 4.843757 3.498982 28 C 12.974710 11.826410 10.995215 5.043823 2.586985 29 C 12.117565 10.814572 10.085954 4.204694 3.500366 30 C 10.749775 9.497691 8.737533 2.823694 4.818168 31 C 14.377154 13.174346 12.375906 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865740 16.320041 33 H 2.146638 3.226606 2.126069 6.599995 14.041987 34 H 3.986619 4.119349 3.586009 5.788201 13.128242 35 H 6.246955 5.343552 5.862461 7.799068 14.376476 36 H 6.182183 4.674794 4.144178 2.545855 9.701793 37 H 9.183065 8.835873 7.652649 3.329590 7.685616 38 H 11.127257 10.504571 9.411465 4.059603 5.615660 39 H 13.387685 12.560092 11.556558 5.802916 3.480617 40 H 12.604450 11.153050 10.533927 4.841950 3.481944 41 H 10.143183 8.746784 8.094937 2.463343 5.634117 42 H 4.202122 2.490420 2.046795 4.746051 11.935385 43 H 4.000006 3.233960 2.078026 4.609264 11.868562 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249276 3.197754 1.546399 0.000000 15 C 3.984046 3.592354 2.540080 1.555157 0.000000 16 C 4.081723 3.709263 3.552287 2.553961 1.394116 17 C 4.485630 4.663093 4.678778 3.815436 2.384124 18 C 4.847800 5.426175 5.058392 4.340417 2.785649 19 C 4.741971 5.335279 4.410792 3.855618 2.433616 20 C 4.282417 4.464681 3.141439 2.575060 1.390604 21 C 5.592756 4.603354 2.497442 1.472522 2.425417 22 C 6.770790 5.501938 3.562968 2.556026 3.608964 23 C 8.786020 7.184750 5.606674 4.706807 5.825929 24 C 8.968064 7.606337 5.666943 4.772798 5.748174 25 C 10.324671 9.031847 6.987475 6.140734 7.022879 26 C 11.442088 10.006124 8.098160 7.267250 8.223399 27 C 12.700819 11.326662 9.333764 8.525220 9.418233 28 C 12.948108 11.755963 9.596194 8.809801 9.573121 29 C 11.978231 10.945869 8.685511 7.912896 8.569991 30 C 10.639245 9.576092 7.346319 6.542738 7.242261 31 C 14.317995 13.163543 10.968465 10.203218 10.926074 32 H 1.077335 3.125969 4.441443 5.199539 4.728759 33 H 3.142880 1.075933 2.840743 3.308823 3.995761 34 H 4.282108 3.495289 3.790393 2.785244 2.174722 35 H 5.598798 6.358745 6.126812 5.422442 3.867315 36 H 5.844247 5.198172 2.903765 2.187073 2.666865 37 H 9.624070 7.911682 6.513326 5.650287 6.786145 38 H 11.426893 9.846742 8.134384 7.308614 8.355210 39 H 13.573567 12.114423 10.208663 9.407718 10.344268 40 H 12.357067 11.479123 9.141021 8.408391 8.944435 41 H 9.923943 9.025095 6.717560 5.936744 6.512912 42 H 3.739528 3.331358 1.083224 2.176254 2.843717 43 H 4.119797 2.786502 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550702 4.677725 4.974499 4.273515 2.991215 22 C 4.497211 5.667527 6.084632 5.491586 4.283302 23 C 6.433446 7.632064 8.226978 7.791537 6.642431 24 C 6.547995 7.637599 8.002289 7.396744 6.291635 25 C 7.853334 8.855834 9.102860 8.433915 7.407384 26 C 8.964079 10.004516 10.345980 9.747416 8.710722 27 C 10.189040 11.167669 11.419654 10.775172 9.795622 28 C 10.430978 11.308470 11.391165 10.650544 9.754432 29 C 9.500120 10.312214 10.280143 9.467316 8.615190 30 C 8.177337 9.045241 9.079717 8.286938 7.365947 31 C 11.789940 12.620300 12.642752 11.881126 11.038015 32 H 4.729232 4.848762 5.041815 5.011858 4.815542 33 H 4.036450 5.143750 6.065115 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948716 4.855136 4.842916 3.902199 2.688039 37 H 7.290113 8.496609 9.169825 8.804048 7.668150 38 H 8.999364 10.108083 10.586723 10.078860 8.998280 39 H 11.063573 12.066970 12.379545 11.778179 10.786654 40 H 9.919654 10.634326 10.463409 9.584557 8.825386 41 H 7.519207 8.317545 8.238562 7.371682 6.491840 42 H 4.060299 5.003692 5.087462 4.185638 2.943758 43 H 4.395974 5.619329 6.096596 5.470390 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792431 3.598290 2.551851 1.467538 0.000000 26 C 6.004180 4.716136 3.012332 2.499826 1.397100 27 C 7.200494 5.971301 4.393824 3.765317 2.413226 28 C 7.394433 6.315386 5.204326 4.250429 2.783114 29 C 6.455593 5.537948 4.960781 3.745437 2.413816 30 C 5.092611 4.157582 3.789333 2.470634 1.398124 31 C 8.773063 7.727935 6.606959 5.678413 4.211122 32 H 6.503656 7.732524 9.807535 9.938760 11.272442 33 H 4.631631 5.287277 6.662882 7.261676 8.710589 34 H 3.879965 4.602661 6.243942 6.587558 7.955473 35 H 6.012228 7.084227 9.178124 8.922910 9.965457 36 H 1.080704 2.083065 4.441432 3.854081 4.912416 37 H 4.818310 3.473108 1.077488 2.232654 2.933936 38 H 6.183196 4.826872 2.704195 2.736410 2.159553 39 H 8.131416 6.855859 5.044654 4.638417 3.393148 40 H 6.937093 6.179307 5.903194 4.610612 3.394477 41 H 4.466055 3.771741 4.062183 2.659465 2.142663 42 H 2.683857 3.863077 6.046910 5.865850 7.061312 43 H 2.811376 3.521795 5.224714 5.426342 6.748054 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423535 13.663364 13.857824 12.841814 11.519268 33 H 9.571735 10.922366 11.468961 10.768541 9.397755 34 H 8.950854 10.230301 10.611997 9.794536 8.452740 35 H 11.205036 12.235153 12.155563 11.027884 9.879929 36 H 6.234440 7.305034 7.293899 6.206736 4.909735 37 H 2.874395 4.204697 5.250115 5.291918 4.306345 38 H 1.080104 2.124025 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256105 9.406234 9.520419 8.510181 7.224786 43 H 7.745621 8.999762 9.366543 8.566506 7.241157 31 32 33 34 35 31 C 0.000000 32 H 15.211905 0.000000 33 H 12.888572 4.154640 0.000000 34 H 11.997306 5.009410 3.572255 0.000000 35 H 13.365386 5.625239 7.019789 4.248423 0.000000 36 H 8.610300 6.655278 5.400993 4.512645 5.829791 37 H 6.580145 10.663072 7.284527 6.992194 10.106251 38 H 4.566832 12.441869 9.307482 8.857442 11.472540 39 H 2.665477 14.556783 11.644472 11.036665 13.196269 40 H 2.667042 13.167240 11.389162 10.313656 11.154573 41 H 4.582822 10.756412 8.957259 7.908351 9.025040 42 H 10.843715 4.579111 3.826537 4.525508 6.120840 43 H 10.742678 5.144391 2.779159 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585169 2.201496 0.000000 39 H 8.301857 4.644656 2.446031 0.000000 40 H 6.531424 6.313596 4.946141 4.292323 0.000000 41 H 4.104432 4.788719 4.288762 4.944385 2.472119 42 H 2.671296 7.015215 8.421332 10.333213 8.852938 43 H 3.371086 6.043240 7.693384 9.814041 9.103047 41 42 43 41 H 0.000000 42 H 6.493632 0.000000 43 H 6.735260 1.779717 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): 0.3356621 0.0584122 0.0556087 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 2821.9891216638 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 = 2821.9539315412 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2894. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2627 611. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 600. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2924 549. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.42D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001220 -0.000000265 -0.000000570 2 9 -0.000001743 0.000002887 0.000000626 3 9 0.000001044 -0.000000006 0.000000398 4 8 -0.000001630 0.000000079 -0.000000590 5 1 -0.000001761 0.000000694 -0.000000358 6 7 -0.000002466 -0.000000421 -0.000001129 7 7 -0.000000861 -0.000000648 -0.000000617 8 7 -0.000001228 -0.000000776 -0.000000812 9 7 0.000000611 -0.000000298 0.000000114 10 7 0.000003634 -0.000000761 0.000001052 11 6 -0.000001570 -0.000000433 -0.000000805 12 6 -0.000002166 -0.000000646 -0.000001139 13 6 -0.000000643 -0.000000957 -0.000000685 14 6 -0.000000696 -0.000000050 -0.000000320 15 6 -0.000000491 0.000000727 0.000000158 16 6 -0.000001206 0.000001493 0.000000213 17 6 -0.000001041 0.000002185 0.000000578 18 6 -0.000000152 0.000002195 0.000000925 19 6 0.000000562 0.000001524 0.000000860 20 6 0.000000352 0.000000719 0.000000488 21 6 0.000000031 -0.000000159 -0.000000044 22 6 -0.000000106 -0.000000222 -0.000000125 23 6 -0.000000609 -0.000000371 -0.000000425 24 6 0.000000353 -0.000000373 -0.000000052 25 6 0.000001031 -0.000000468 0.000000185 26 6 0.000000773 -0.000000603 0.000000019 27 6 0.000001430 -0.000000696 0.000000247 28 6 0.000002383 -0.000000617 0.000000645 29 6 0.000002669 -0.000000473 0.000000796 30 6 0.000001991 -0.000000407 0.000000578 31 6 0.000003074 -0.000000694 0.000000880 32 1 -0.000001540 -0.000000279 -0.000000714 33 1 -0.000002631 -0.000000713 -0.000001331 34 1 -0.000001928 0.000001507 -0.000000064 35 1 -0.000000027 0.000002814 0.000001254 36 1 0.000000756 -0.000000207 0.000000200 37 1 -0.000001019 -0.000000430 -0.000000598 38 1 0.000000035 -0.000000652 -0.000000270 39 1 0.000001228 -0.000000789 0.000000119 40 1 0.000003392 -0.000000431 0.000001109 41 1 0.000002194 -0.000000299 0.000000712 42 1 0.000000078 -0.000001185 -0.000000500 43 1 -0.000000890 -0.000001494 -0.000001007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003634 RMS 0.000001160 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 0.000000010 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= -3.09D-11 DEPred=-3.53D-12 R= 8.77D+00 Trust test= 8.77D+00 RLast= 8.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00089 0.00346 0.00512 0.00618 0.00961 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01973 0.02088 0.02119 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02326 0.02383 0.02478 0.02504 0.02517 Eigenvalues --- 0.02724 0.02939 0.03939 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07141 0.07338 Eigenvalues --- 0.07947 0.08365 0.09125 0.11870 0.12707 Eigenvalues --- 0.14211 0.15808 0.15870 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16099 Eigenvalues --- 0.16142 0.16756 0.20178 0.21427 0.22088 Eigenvalues --- 0.22718 0.23006 0.23188 0.23739 0.23818 Eigenvalues --- 0.24025 0.24399 0.24804 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33117 0.34248 0.34730 Eigenvalues --- 0.34949 0.35365 0.35519 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38014 0.40979 Eigenvalues --- 0.41089 0.41391 0.42084 0.42497 0.42970 Eigenvalues --- 0.44026 0.45216 0.45580 0.46210 0.46382 Eigenvalues --- 0.46631 0.47178 0.47474 0.47844 0.49753 Eigenvalues --- 0.50297 0.52079 0.52447 0.52611 0.53458 Eigenvalues --- 0.53977 0.54752 0.55082 0.57035 0.57640 Eigenvalues --- 0.60902 0.67164 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-2.41791199D-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= 8.93653451D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002513 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 3.33857 -0.00000 0.00000 -0.00000 -0.00000 3.33857 R2 3.16845 -0.00000 0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 0.00000 0.00000 -0.00000 -0.00000 2.54961 R4 2.60348 0.00000 0.00000 0.00000 0.00000 2.60348 R5 1.82366 -0.00000 0.00000 -0.00000 -0.00000 1.82366 R6 2.66043 0.00000 0.00000 -0.00000 -0.00000 2.66043 R7 2.56481 -0.00000 0.00000 0.00000 0.00000 2.56481 R8 2.49036 -0.00000 0.00000 -0.00000 -0.00000 2.49036 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48893 -0.00000 0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 0.00000 0.00000 0.00000 0.00000 2.53972 R12 2.71945 0.00000 0.00000 -0.00000 -0.00000 2.71945 R13 2.53348 -0.00000 0.00000 -0.00000 -0.00000 2.53348 R14 2.51833 -0.00000 0.00000 0.00000 0.00000 2.51833 R15 2.19015 -0.00000 0.00000 0.00000 0.00000 2.19015 R16 2.03587 -0.00000 0.00000 -0.00000 -0.00000 2.03587 R17 2.03322 -0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92227 0.00000 0.00000 -0.00000 -0.00000 2.92227 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05588 0.00000 0.00000 -0.00000 -0.00000 2.05588 R21 2.93882 -0.00000 0.00000 -0.00000 -0.00000 2.93882 R22 2.78266 0.00000 0.00000 0.00000 0.00000 2.78266 R23 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R24 2.62786 0.00000 0.00000 0.00000 0.00000 2.62786 R25 2.61310 0.00000 0.00000 -0.00000 -0.00000 2.61310 R26 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R27 2.63003 0.00000 0.00000 0.00000 0.00000 2.63003 R28 2.61775 0.00000 0.00000 0.00000 0.00000 2.61775 R29 2.05252 -0.00000 0.00000 -0.00000 -0.00000 2.05252 R30 2.58171 0.00000 0.00000 0.00000 0.00000 2.58171 R31 2.60113 -0.00000 0.00000 0.00000 0.00000 2.60113 R32 2.04223 -0.00000 0.00000 -0.00000 -0.00000 2.04223 R33 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R34 2.03616 -0.00000 0.00000 -0.00000 -0.00000 2.03616 R35 2.77325 0.00000 0.00000 0.00000 0.00000 2.77325 R36 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R37 2.64207 0.00000 0.00000 0.00000 0.00000 2.64207 R38 2.61230 0.00000 0.00000 -0.00000 -0.00000 2.61230 R39 2.04110 -0.00000 0.00000 -0.00000 -0.00000 2.04110 R40 2.64058 0.00000 0.00000 -0.00000 -0.00000 2.64058 R41 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R42 2.64229 0.00000 0.00000 0.00000 0.00000 2.64229 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61004 0.00000 0.00000 -0.00000 -0.00000 2.61004 R45 2.04086 0.00000 0.00000 -0.00000 -0.00000 2.04086 R46 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 A1 1.55281 -0.00000 0.00000 0.00000 0.00000 1.55281 A2 1.90712 0.00000 0.00000 0.00000 0.00000 1.90712 A3 1.78887 -0.00000 0.00000 -0.00000 -0.00000 1.78887 A4 1.78510 0.00000 0.00000 0.00000 0.00000 1.78510 A5 1.91589 -0.00000 0.00000 -0.00000 -0.00000 1.91589 A6 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A7 2.25339 0.00000 0.00000 0.00000 0.00000 2.25339 A8 1.95723 -0.00000 0.00000 0.00000 0.00000 1.95723 A9 2.01034 -0.00000 0.00000 -0.00000 -0.00000 2.01034 A10 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 -0.00000 0.00000 -0.00000 -0.00000 2.12192 A12 1.92446 0.00000 0.00000 0.00000 0.00000 1.92446 A13 2.21970 -0.00000 0.00000 -0.00000 -0.00000 2.21970 A14 2.13902 -0.00000 0.00000 -0.00000 -0.00000 2.13902 A15 1.92989 0.00000 0.00000 -0.00000 -0.00000 1.92989 A16 1.87877 -0.00000 0.00000 0.00000 0.00000 1.87877 A17 1.91740 0.00000 0.00000 0.00000 0.00000 1.91740 A18 1.92798 -0.00000 0.00000 0.00000 0.00000 1.92798 A19 1.88826 -0.00000 0.00000 -0.00000 -0.00000 1.88826 A20 1.92181 -0.00000 0.00000 -0.00000 -0.00000 1.92181 A21 1.83125 0.00000 0.00000 -0.00000 -0.00000 1.83125 A22 1.95281 -0.00000 0.00000 -0.00000 -0.00000 1.95281 A23 1.95658 -0.00000 0.00000 0.00000 0.00000 1.95658 A24 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A25 1.94803 0.00000 0.00000 0.00000 0.00000 1.94803 A26 1.85764 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2.04278 A45 2.01429 0.00000 0.00000 0.00000 0.00000 2.01429 A46 1.96825 0.00000 0.00000 -0.00000 -0.00000 1.96825 A47 2.19335 0.00000 0.00000 0.00000 0.00000 2.19335 A48 2.12024 -0.00000 0.00000 0.00000 0.00000 2.12024 A49 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A50 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10017 A51 2.22961 0.00000 0.00000 0.00000 0.00000 2.22961 A52 1.99306 -0.00000 0.00000 -0.00000 -0.00000 1.99306 A53 2.10157 -0.00000 0.00000 -0.00000 -0.00000 2.10157 A54 2.18851 0.00000 0.00000 0.00000 0.00000 2.18851 A55 2.12087 0.00000 0.00000 0.00000 0.00000 2.12087 A56 2.07865 -0.00000 0.00000 -0.00000 -0.00000 2.07865 A57 2.08366 -0.00000 0.00000 -0.00000 -0.00000 2.08366 A58 2.10324 0.00000 0.00000 0.00000 0.00000 2.10324 A59 2.10828 0.00000 0.00000 0.00000 0.00000 2.10828 A60 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07165 A61 2.08848 0.00000 0.00000 0.00000 0.00000 2.08848 A62 2.09983 0.00000 0.00000 -0.00000 -0.00000 2.09983 A63 2.09488 -0.00000 0.00000 0.00000 0.00000 2.09488 A64 2.09907 -0.00000 0.00000 -0.00000 -0.00000 2.09907 A65 2.09150 0.00000 0.00000 0.00000 0.00000 2.09150 A66 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A67 2.08761 -0.00000 0.00000 0.00000 0.00000 2.08761 A68 2.09416 0.00000 0.00000 -0.00000 -0.00000 2.09416 A69 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A70 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A71 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A73 3.14200 0.00000 0.00000 -0.00000 -0.00000 3.14200 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00594 0.00000 0.00000 0.00000 0.00000 -0.00594 D2 3.08046 0.00000 0.00000 0.00000 0.00000 3.08046 D3 0.00231 -0.00000 0.00000 0.00000 0.00000 0.00231 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13793 D5 -2.84931 -0.00000 0.00000 -0.00000 -0.00000 -2.84931 D6 -0.76889 0.00000 0.00000 -0.00000 -0.00000 -0.76889 D7 1.31659 -0.00000 0.00000 -0.00000 -0.00000 1.31659 D8 0.00314 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0.00000 -0.00000 -0.00000 0.00804 D27 -3.08098 -0.00000 0.00000 -0.00000 -0.00000 -3.08098 D28 -0.00635 0.00000 0.00000 0.00000 0.00000 -0.00634 D29 -3.13879 0.00000 0.00000 -0.00000 -0.00000 -3.13879 D30 1.21141 0.00000 0.00000 0.00000 0.00000 1.21141 D31 -0.89141 0.00000 0.00000 0.00000 0.00000 -0.89141 D32 -2.94889 0.00000 0.00000 0.00000 0.00000 -2.94889 D33 -2.99383 -0.00000 0.00000 0.00000 0.00000 -2.99383 D34 1.18653 0.00000 0.00000 0.00000 0.00000 1.18653 D35 -0.87095 -0.00000 0.00000 0.00000 0.00000 -0.87095 D36 -0.88908 -0.00000 0.00000 0.00000 0.00000 -0.88908 D37 -2.99190 0.00000 0.00000 0.00000 0.00000 -2.99190 D38 1.23380 -0.00000 0.00000 0.00000 0.00000 1.23380 D39 -0.06905 -0.00000 0.00000 0.00000 0.00000 -0.06905 D40 -3.12420 -0.00000 0.00000 0.00000 0.00000 -3.12420 D41 1.95869 -0.00000 0.00000 0.00000 0.00000 1.95869 D42 -1.09646 -0.00000 0.00000 0.00000 0.00000 -1.09646 D43 -2.21183 0.00000 0.00000 0.00000 0.00000 -2.21183 D44 1.01621 0.00000 0.00000 0.00000 0.00000 1.01622 D45 0.10710 -0.00000 0.00000 -0.00000 -0.00000 0.10710 D46 -3.02570 -0.00000 0.00000 -0.00000 -0.00000 -3.02571 D47 -1.94156 -0.00000 0.00000 -0.00000 -0.00000 -1.94156 D48 1.20882 -0.00000 0.00000 -0.00000 -0.00000 1.20882 D49 2.24751 -0.00000 0.00000 -0.00000 -0.00000 2.24751 D50 -0.88530 -0.00000 0.00000 -0.00000 -0.00000 -0.88530 D51 -3.08673 -0.00000 0.00000 -0.00000 -0.00000 -3.08673 D52 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D53 -0.02846 -0.00000 0.00000 0.00000 0.00000 -0.02846 D54 3.05321 0.00000 0.00000 0.00000 0.00000 3.05321 D55 0.03888 0.00000 0.00000 0.00000 0.00000 0.03888 D56 3.13427 0.00000 0.00000 0.00000 0.00000 3.13427 D57 -3.01772 0.00000 0.00000 0.00000 0.00000 -3.01772 D58 0.07767 -0.00000 0.00000 0.00000 0.00000 0.07767 D59 3.13592 0.00000 0.00000 0.00000 0.00000 3.13592 D60 -0.05089 0.00000 0.00000 -0.00000 -0.00000 -0.05089 D61 0.05206 -0.00000 0.00000 0.00000 0.00000 0.05206 D62 -3.13475 -0.00000 0.00000 -0.00000 -0.00000 -3.13475 D63 -3.10158 -0.00000 0.00000 -0.00000 -0.00000 -3.10158 D64 0.08206 -0.00000 0.00000 0.00000 0.00000 0.08206 D65 0.08592 -0.00000 0.00000 0.00000 0.00000 0.08592 D66 -3.01363 -0.00000 0.00000 0.00000 0.00000 -3.01363 D67 -0.03782 -0.00000 0.00000 -0.00000 -0.00000 -0.03782 D68 3.05958 -0.00000 0.00000 -0.00000 -0.00000 3.05958 D69 3.05048 -0.00000 0.00000 -0.00000 -0.00000 3.05048 D70 -0.04363 0.00000 0.00000 -0.00000 -0.00000 -0.04363 D71 0.08518 -0.00000 0.00000 0.00000 0.00000 0.08518 D72 -3.11610 0.00000 0.00000 0.00000 0.00000 -3.11610 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01683 -0.00000 0.00000 0.00000 0.00000 0.01683 D75 0.00174 -0.00000 0.00000 -0.00000 -0.00000 0.00174 D76 3.13365 -0.00000 0.00000 0.00000 0.00000 3.13365 D77 -3.13333 0.00000 0.00000 -0.00000 -0.00000 -3.13333 D78 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D79 -3.08871 -0.00000 0.00000 -0.00004 -0.00004 -3.08875 D80 0.05393 -0.00000 0.00000 -0.00004 -0.00004 0.05389 D81 0.06312 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0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D106 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 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=-3.292851D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232997 5.345030 7.761934 2 9 0 -0.190510 7.364946 1.404123 3 9 0 2.984915 10.101591 4.850506 4 8 0 2.750460 5.900376 5.089310 5 1 0 1.807521 5.708601 5.015880 6 7 0 4.881590 6.221712 1.538578 7 7 0 4.823721 8.230833 2.567274 8 7 0 4.701907 7.230231 3.467402 9 7 0 1.897491 7.717778 8.766771 10 7 0 -0.126127 9.166921 15.928868 11 6 0 4.932422 7.573724 1.431009 12 6 0 4.726903 6.044484 2.835254 13 6 0 4.432868 7.515270 4.852067 14 6 0 2.936214 7.293472 5.171724 15 6 0 2.054723 8.057729 4.143425 16 6 0 1.276309 7.346428 3.231460 17 6 0 0.556276 8.057437 2.289050 18 6 0 0.540319 9.448879 2.264298 19 6 0 1.343752 10.158558 3.141665 20 6 0 2.091766 9.443498 4.033641 21 6 0 2.580969 7.822247 6.499324 22 6 0 2.227455 7.106035 7.620356 23 6 0 1.797237 5.503446 9.373221 24 6 0 1.660103 6.849269 9.749259 25 6 0 1.279791 7.324116 11.084756 26 6 0 1.086432 6.437879 12.147340 27 6 0 0.724760 6.907747 13.396084 28 6 0 0.552446 8.280027 13.595319 29 6 0 0.745441 9.175295 12.538756 30 6 0 1.106545 8.695446 11.294973 31 6 0 0.178041 8.769364 14.883566 32 1 0 5.059803 8.087038 0.492428 33 1 0 4.632994 5.108155 3.356886 34 1 0 1.257850 6.267782 3.199761 35 1 0 -0.142558 9.934015 1.572894 36 1 0 2.587619 8.896364 6.618275 37 1 0 1.651098 4.629205 9.985859 38 1 0 1.220024 5.374654 12.011953 39 1 0 0.576697 6.220009 14.215261 40 1 0 0.611383 10.235038 12.697901 41 1 0 1.257386 9.376962 10.471299 42 1 0 4.710496 8.546199 5.035050 43 1 0 5.017471 6.852214 5.486242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097549 0.000000 3 F 5.627315 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802503 4.447515 4.551040 0.965040 0.000000 6 N 6.820100 5.201083 5.442399 4.153633 4.669562 7 N 6.482607 5.219692 3.477656 4.011247 4.631931 8 N 5.300236 5.311404 3.620186 2.864829 3.618095 9 N 2.598499 7.661124 4.711920 4.189777 4.256063 10 N 9.320469 14.636238 11.544795 11.680800 11.610008 11 C 7.234264 5.127255 4.677163 4.576486 5.108326 12 C 5.566055 5.288922 4.853440 3.001310 3.659335 13 C 4.244609 5.769449 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407840 1.951935 15 C 4.525939 3.608988 2.354272 2.456200 2.518072 16 C 5.044407 2.343300 3.623751 2.777732 2.479681 17 C 6.334114 1.349196 4.078959 4.160386 3.810282 18 C 7.066169 2.369977 3.618087 5.045522 4.813179 19 C 6.731099 3.630053 2.369978 4.889199 4.850761 20 C 5.542341 4.055062 1.377705 3.755267 3.872343 21 C 2.802119 5.818186 2.842038 2.389656 2.695612 22 C 1.766696 6.674964 4.149599 2.851902 2.985375 23 C 1.676672 8.421569 6.558084 4.406595 4.362180 24 C 2.557422 8.563409 6.027480 4.878976 4.871112 25 C 3.983282 9.791736 7.034749 6.335241 6.302353 26 C 4.662695 10.858487 8.382769 7.271430 7.204828 27 C 6.038254 12.035525 9.398715 8.609341 8.534527 28 C 6.742911 12.248045 9.257795 9.101989 9.044016 29 C 6.300935 11.319603 8.061169 8.380898 8.351027 30 C 4.997655 10.063871 6.858329 7.001795 6.988536 31 C 8.164959 13.557418 10.503127 10.525013 10.459193 32 H 8.267717 5.377582 5.230337 5.589801 6.057715 33 H 5.022005 5.672088 5.466395 2.678216 3.331080 34 H 4.755608 2.554570 4.517278 2.435830 1.978158 35 H 8.062646 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103328 2.176103 3.367521 3.652130 37 H 2.407666 9.193584 7.622200 5.176936 5.088247 38 H 4.369171 10.884710 8.760428 7.109262 7.028635 39 H 6.719699 12.885059 10.419445 9.386714 9.295434 40 H 7.134816 11.680320 8.199578 9.014190 8.996268 41 H 4.954691 9.399909 5.924758 6.578885 6.597054 42 H 4.880715 6.212797 2.330436 3.293185 4.059507 43 H 3.899189 6.636991 3.885086 2.490560 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961773 6.874577 6.015461 0.000000 10 N 15.518760 14.279686 13.503659 7.582260 0.000000 11 C 1.357237 1.317083 2.077985 7.940087 15.437458 12 C 1.317841 2.204837 1.343961 6.781473 14.308887 13 C 3.585227 2.425917 1.439071 4.668411 12.091646 14 C 4.258275 3.350297 2.454870 3.766078 11.340365 15 C 4.259972 3.190856 2.854705 4.638494 12.036739 16 C 4.138706 3.715837 3.435680 5.582423 12.903689 17 C 4.758302 4.280018 4.388512 6.623828 13.701870 18 C 5.457830 4.463514 4.867102 6.864459 13.683718 19 C 5.530366 4.019481 4.467484 6.156773 12.909548 20 C 4.938458 3.329319 3.468719 5.041664 12.103386 21 C 5.697680 4.545095 3.747187 2.370522 9.902163 22 C 6.694362 5.791321 4.835842 1.340661 8.877948 23 C 8.450489 7.932159 6.804233 2.298064 7.752219 24 C 8.842346 7.968570 6.989952 1.332645 6.837375 25 C 10.262444 9.269793 8.351274 2.430962 5.370098 26 C 11.269240 10.438375 9.436144 3.704619 4.818498 27 C 12.583732 11.653976 10.700487 4.843757 3.498982 28 C 12.974712 11.826411 10.995218 5.043822 2.586985 29 C 12.117561 10.814565 10.085949 4.204693 3.500366 30 C 10.749771 9.497684 8.737526 2.823692 4.818168 31 C 14.377156 13.174346 12.375908 6.440304 1.158976 32 H 2.146073 2.093179 3.116517 8.865739 16.320040 33 H 2.146638 3.226606 2.126069 6.599998 14.041992 34 H 3.986620 4.119349 3.586010 5.788198 13.128235 35 H 6.246954 5.343551 5.862461 7.799063 14.376463 36 H 6.182182 4.674793 4.144178 2.545855 9.701792 37 H 9.183066 8.835873 7.652650 3.329590 7.685620 38 H 11.127271 10.504587 9.411484 4.059605 5.615660 39 H 13.387696 12.560104 11.556573 5.802917 3.480617 40 H 12.604442 11.153037 10.533916 4.841948 3.481945 41 H 10.143173 8.746769 8.094922 2.463340 5.634117 42 H 4.202122 2.490420 2.046795 4.746054 11.935388 43 H 4.000006 3.233961 2.078026 4.609268 11.868568 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513405 0.000000 14 C 4.249276 3.197754 1.546399 0.000000 15 C 3.984045 3.592354 2.540081 1.555157 0.000000 16 C 4.081722 3.709263 3.552287 2.553961 1.394116 17 C 4.485629 4.663094 4.678778 3.815436 2.384124 18 C 4.847799 5.426175 5.058393 4.340417 2.785649 19 C 4.741969 5.335279 4.410792 3.855618 2.433616 20 C 4.282415 4.464680 3.141439 2.575060 1.390604 21 C 5.592755 4.603355 2.497443 1.472522 2.425417 22 C 6.770790 5.501939 3.562969 2.556026 3.608962 23 C 8.786021 7.184753 5.606677 4.706807 5.825927 24 C 8.968065 7.606340 5.666946 4.772798 5.748172 25 C 10.324672 9.031850 6.987478 6.140734 7.022876 26 C 11.442095 10.006135 8.098174 7.267252 8.223391 27 C 12.700826 11.326672 9.333776 8.525222 9.418225 28 C 12.948108 11.755966 9.596197 8.809801 9.573117 29 C 11.978225 10.945865 8.685504 7.912894 8.569992 30 C 10.639239 9.576087 7.346311 6.542736 7.242263 31 C 14.317995 13.163546 10.968468 10.203217 10.926070 32 H 1.077335 3.125969 4.441443 5.199538 4.728757 33 H 3.142880 1.075933 2.840743 3.308824 3.995762 34 H 4.282108 3.495290 3.790393 2.785244 2.174722 35 H 5.598797 6.358746 6.126812 5.422442 3.867315 36 H 5.844245 5.198172 2.903765 2.187073 2.666865 37 H 9.624071 7.911684 6.513328 5.650286 6.786142 38 H 11.426907 9.846760 8.134407 7.308618 8.355199 39 H 13.573577 12.114437 10.208681 9.407720 10.344258 40 H 12.357056 11.479114 9.141007 8.408388 8.944439 41 H 9.923931 9.025084 6.717541 5.936740 6.512919 42 H 3.739528 3.331358 1.083224 2.176254 2.843718 43 H 4.119797 2.786502 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550701 4.677724 4.974498 4.273515 2.991214 22 C 4.497208 5.667524 6.084629 5.491584 4.283301 23 C 6.433442 7.632059 8.226973 7.791534 6.642429 24 C 6.547990 7.637593 8.002283 7.396741 6.291633 25 C 7.853329 8.855827 9.102852 8.433910 7.407381 26 C 8.964064 10.004495 10.345960 9.747402 8.710714 27 C 10.189025 11.167649 11.419634 10.775158 9.795615 28 C 10.430972 11.308461 11.391155 10.650537 9.754427 29 C 9.500123 10.312219 10.280147 9.467317 8.615189 30 C 8.177342 9.045248 9.079723 8.286941 7.365948 31 C 11.789933 12.620291 12.642742 11.881118 11.038010 32 H 4.729231 4.848761 5.041812 5.011855 4.815540 33 H 4.036451 5.143751 6.065116 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948715 4.855135 4.842915 3.902199 2.688039 37 H 7.290108 8.496604 9.169820 8.804045 7.668148 38 H 8.999340 10.108053 10.586695 10.078842 8.998271 39 H 11.063552 12.066941 12.379518 11.778161 10.786644 40 H 9.919663 10.634339 10.463421 9.584564 8.825388 41 H 7.519222 8.317566 8.238582 7.371695 6.491845 42 H 4.060300 5.003693 5.087463 4.185639 2.943758 43 H 4.395974 5.619329 6.096597 5.470390 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515219 2.218117 1.404084 0.000000 25 C 4.792430 3.598290 2.551851 1.467539 0.000000 26 C 6.004182 4.716137 3.012333 2.499826 1.397100 27 C 7.200495 5.971301 4.393825 3.765318 2.413226 28 C 7.394432 6.315386 5.204328 4.250430 2.783114 29 C 6.455590 5.537947 4.960783 3.745437 2.413816 30 C 5.092609 4.157581 3.789335 2.470634 1.398124 31 C 8.773062 7.727935 6.606960 5.678414 4.211122 32 H 6.503655 7.732524 9.807536 9.938760 11.272442 33 H 4.631632 5.287279 6.662886 7.261680 8.710593 34 H 3.879964 4.602658 6.243937 6.587553 7.955468 35 H 6.012227 7.084224 9.178118 8.922903 9.965449 36 H 1.080704 2.083065 4.441432 3.854082 4.912416 37 H 4.818310 3.473108 1.077488 2.232655 2.933938 38 H 6.183200 4.826875 2.704195 2.736411 2.159554 39 H 8.131418 6.855860 5.044655 4.638417 3.393148 40 H 6.937089 6.179305 5.903196 4.610612 3.394477 41 H 4.466050 3.771739 4.062185 2.659465 2.142663 42 H 2.683857 3.863078 6.046912 5.865853 7.061315 43 H 2.811377 3.521798 5.224719 5.426347 6.748059 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785012 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423541 13.663369 13.857824 12.841808 11.519262 33 H 9.571747 10.922377 11.468965 10.768539 9.397751 34 H 8.950837 10.230286 10.611991 9.794540 8.452746 35 H 11.205012 12.235128 12.155551 11.027889 9.879936 36 H 6.234443 7.305035 7.293898 6.206732 4.909731 37 H 2.874396 4.204699 5.250119 5.291922 4.306349 38 H 1.080104 2.124024 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139423 1.079656 42 H 8.256120 9.406248 9.520422 8.510172 7.224776 43 H 7.745642 8.999781 9.366549 8.566498 7.241147 31 32 33 34 35 31 C 0.000000 32 H 15.211904 0.000000 33 H 12.888577 4.154640 0.000000 34 H 11.997300 5.009410 3.572257 0.000000 35 H 13.365373 5.625237 7.019790 4.248423 0.000000 36 H 8.610298 6.655276 5.400994 4.512644 5.829790 37 H 6.580149 10.663072 7.284530 6.992189 10.106245 38 H 4.566831 12.441880 9.307501 8.857417 11.472505 39 H 2.665477 14.556792 11.644487 11.036644 13.196235 40 H 2.667042 13.167229 11.389155 10.313666 11.154588 41 H 4.582822 10.756401 8.957250 7.908367 9.025063 42 H 10.843718 4.579111 3.826537 4.525509 6.120841 43 H 10.742684 5.144391 2.779158 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585175 2.201494 0.000000 39 H 8.301860 4.644657 2.446030 0.000000 40 H 6.531418 6.313601 4.946141 4.292323 0.000000 41 H 4.104424 4.788723 4.288762 4.944385 2.472119 42 H 2.671296 7.015217 8.421358 10.333234 8.852920 43 H 3.371087 6.043243 7.693419 9.814068 9.103029 41 42 43 41 H 0.000000 42 H 6.493608 0.000000 43 H 6.735235 1.779717 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): 0.3356619 0.0584122 0.0556087 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 2821.9892585724 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 = 2821.9540684481 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= 0.000038 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3209. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 2120 1824. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3209. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 3233 3192. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.42D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001188 -0.000000250 -0.000000583 2 9 -0.000001738 0.000002894 0.000000628 3 9 0.000001006 -0.000000039 0.000000368 4 8 -0.000001609 0.000000066 -0.000000588 5 1 -0.000001768 0.000000708 -0.000000369 6 7 -0.000002415 -0.000000427 -0.000001125 7 7 -0.000000826 -0.000000634 -0.000000609 8 7 -0.000001230 -0.000000799 -0.000000836 9 7 0.000000634 -0.000000281 0.000000106 10 7 0.000003635 -0.000000759 0.000001058 11 6 -0.000001625 -0.000000426 -0.000000806 12 6 -0.000002194 -0.000000646 -0.000001116 13 6 -0.000000645 -0.000000957 -0.000000666 14 6 -0.000000692 -0.000000088 -0.000000278 15 6 -0.000000509 0.000000794 0.000000135 16 6 -0.000001240 0.000001482 0.000000182 17 6 -0.000001031 0.000002188 0.000000585 18 6 -0.000000135 0.000002212 0.000000941 19 6 0.000000580 0.000001406 0.000000895 20 6 0.000000387 0.000000808 0.000000481 21 6 0.000000033 -0.000000175 -0.000000079 22 6 -0.000000106 -0.000000213 -0.000000154 23 6 -0.000000664 -0.000000376 -0.000000398 24 6 0.000000334 -0.000000388 -0.000000022 25 6 0.000001048 -0.000000465 0.000000195 26 6 0.000000777 -0.000000602 0.000000030 27 6 0.000001450 -0.000000667 0.000000249 28 6 0.000002386 -0.000000620 0.000000629 29 6 0.000002644 -0.000000489 0.000000812 30 6 0.000001980 -0.000000406 0.000000586 31 6 0.000003074 -0.000000699 0.000000860 32 1 -0.000001535 -0.000000279 -0.000000717 33 1 -0.000002637 -0.000000715 -0.000001332 34 1 -0.000001931 0.000001508 -0.000000067 35 1 -0.000000033 0.000002820 0.000001247 36 1 0.000000766 -0.000000197 0.000000204 37 1 -0.000001025 -0.000000436 -0.000000575 38 1 0.000000058 -0.000000664 -0.000000283 39 1 0.000001236 -0.000000788 0.000000122 40 1 0.000003384 -0.000000437 0.000001105 41 1 0.000002181 -0.000000298 0.000000702 42 1 0.000000074 -0.000001177 -0.000000500 43 1 -0.000000888 -0.000001491 -0.000001013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003635 RMS 0.000001160 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 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= 2.18D-11 DEPred=-3.29D-12 R=-6.63D+00 Trust test=-6.63D+00 RLast= 8.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 Eigenvalues --- 0.00089 0.00346 0.00512 0.00618 0.00961 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01973 0.02088 0.02119 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02326 0.02383 0.02478 0.02504 0.02517 Eigenvalues --- 0.02724 0.02939 0.03939 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07141 0.07338 Eigenvalues --- 0.07947 0.08365 0.09125 0.11870 0.12707 Eigenvalues --- 0.14211 0.15808 0.15870 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16099 Eigenvalues --- 0.16142 0.16756 0.20178 0.21427 0.22088 Eigenvalues --- 0.22718 0.23006 0.23188 0.23739 0.23818 Eigenvalues --- 0.24025 0.24399 0.24804 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33117 0.34248 0.34730 Eigenvalues --- 0.34949 0.35365 0.35519 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38014 0.40979 Eigenvalues --- 0.41089 0.41391 0.42084 0.42497 0.42970 Eigenvalues --- 0.44026 0.45216 0.45580 0.46210 0.46382 Eigenvalues --- 0.46631 0.47178 0.47474 0.47844 0.49753 Eigenvalues --- 0.50297 0.52079 0.52447 0.52611 0.53458 Eigenvalues --- 0.53977 0.54752 0.55082 0.57035 0.57640 Eigenvalues --- 0.60902 0.67164 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-3.48120961D-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= 8.93653451D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003059 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 3.33857 0.00000 0.00000 0.00000 0.00000 3.33857 R2 3.16845 0.00000 0.00000 0.00000 0.00000 3.16845 R3 2.54961 -0.00000 0.00000 0.00000 0.00000 2.54961 R4 2.60348 -0.00000 0.00000 -0.00000 -0.00000 2.60348 R5 1.82366 0.00000 0.00000 0.00000 0.00000 1.82366 R6 2.66043 -0.00000 0.00000 0.00000 0.00000 2.66043 R7 2.56481 0.00000 0.00000 -0.00000 -0.00000 2.56481 R8 2.49036 0.00000 0.00000 0.00000 0.00000 2.49036 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48893 0.00000 0.00000 0.00000 0.00000 2.48893 R11 2.53972 -0.00000 0.00000 -0.00000 -0.00000 2.53972 R12 2.71945 -0.00000 0.00000 0.00000 0.00000 2.71945 R13 2.53348 0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.51833 0.00000 0.00000 -0.00000 -0.00000 2.51833 R15 2.19015 0.00000 0.00000 -0.00000 -0.00000 2.19015 R16 2.03587 0.00000 0.00000 0.00000 0.00000 2.03587 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92227 -0.00000 0.00000 0.00000 0.00000 2.92227 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05588 -0.00000 0.00000 0.00000 0.00000 2.05588 R21 2.93882 0.00000 0.00000 0.00000 0.00000 2.93882 R22 2.78266 -0.00000 0.00000 -0.00000 -0.00000 2.78266 R23 2.63450 0.00000 0.00000 -0.00000 -0.00000 2.63450 R24 2.62786 -0.00000 0.00000 -0.00000 -0.00000 2.62786 R25 2.61310 -0.00000 0.00000 0.00000 0.00000 2.61310 R26 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R27 2.63003 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R28 2.61775 -0.00000 0.00000 -0.00000 -0.00000 2.61775 R29 2.05252 0.00000 0.00000 0.00000 0.00000 2.05252 R30 2.58171 -0.00000 0.00000 -0.00000 -0.00000 2.58171 R31 2.60113 0.00000 0.00000 -0.00000 -0.00000 2.60113 R32 2.04223 0.00000 0.00000 -0.00000 -0.00000 2.04223 R33 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R34 2.03616 0.00000 0.00000 0.00000 0.00000 2.03616 R35 2.77325 -0.00000 0.00000 -0.00000 -0.00000 2.77325 R36 2.64014 -0.00000 0.00000 -0.00000 -0.00000 2.64014 R37 2.64207 -0.00000 0.00000 -0.00000 -0.00000 2.64207 R38 2.61230 -0.00000 0.00000 0.00000 0.00000 2.61230 R39 2.04110 0.00000 0.00000 0.00000 0.00000 2.04110 R40 2.64058 -0.00000 0.00000 0.00000 0.00000 2.64058 R41 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R42 2.64229 -0.00000 0.00000 -0.00000 -0.00000 2.64229 R43 2.69855 -0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61004 -0.00000 0.00000 0.00000 0.00000 2.61004 R45 2.04086 -0.00000 0.00000 0.00000 0.00000 2.04086 R46 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 A1 1.55281 0.00000 0.00000 -0.00000 -0.00000 1.55281 A2 1.90712 -0.00000 0.00000 -0.00000 -0.00000 1.90712 A3 1.78887 0.00000 0.00000 0.00000 0.00000 1.78887 A4 1.78510 -0.00000 0.00000 -0.00000 -0.00000 1.78510 A5 1.91589 0.00000 0.00000 0.00000 0.00000 1.91589 A6 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A7 2.25339 -0.00000 0.00000 -0.00000 -0.00000 2.25339 A8 1.95723 0.00000 0.00000 -0.00000 -0.00000 1.95723 A9 2.01034 0.00000 0.00000 0.00000 0.00000 2.01034 A10 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A11 2.12192 0.00000 0.00000 0.00000 0.00000 2.12192 A12 1.92446 -0.00000 0.00000 -0.00000 -0.00000 1.92446 A13 2.21970 0.00000 0.00000 0.00000 0.00000 2.21970 A14 2.13902 0.00000 0.00000 -0.00000 -0.00000 2.13902 A15 1.92989 -0.00000 0.00000 0.00000 0.00000 1.92989 A16 1.87877 0.00000 0.00000 -0.00000 -0.00000 1.87877 A17 1.91740 -0.00000 0.00000 -0.00000 -0.00000 1.91740 A18 1.92798 0.00000 0.00000 -0.00000 -0.00000 1.92798 A19 1.88826 0.00000 0.00000 0.00000 0.00000 1.88826 A20 1.92181 0.00000 0.00000 0.00000 0.00000 1.92181 A21 1.83125 -0.00000 0.00000 0.00000 0.00000 1.83125 A22 1.95281 0.00000 0.00000 0.00000 0.00000 1.95281 A23 1.95658 0.00000 0.00000 -0.00000 -0.00000 1.95658 A24 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A25 1.94803 -0.00000 0.00000 -0.00000 -0.00000 1.94803 A26 1.85764 -0.00000 0.00000 0.00000 0.00000 1.85764 A27 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A28 2.12566 -0.00000 0.00000 -0.00000 -0.00000 2.12566 A29 2.06198 0.00000 0.00000 -0.00000 -0.00000 2.06198 A30 2.06487 -0.00000 0.00000 0.00000 0.00000 2.06487 A31 2.13967 0.00000 0.00000 -0.00000 -0.00000 2.13967 A32 2.07712 0.00000 0.00000 -0.00000 -0.00000 2.07712 A33 2.06157 0.00000 0.00000 -0.00000 -0.00000 2.06157 A34 2.08879 -0.00000 0.00000 -0.00000 -0.00000 2.08879 A35 2.13195 -0.00000 0.00000 0.00000 0.00000 2.13195 A36 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A37 2.05453 0.00000 0.00000 0.00000 0.00000 2.05453 A38 2.14004 0.00000 0.00000 0.00000 0.00000 2.14004 A39 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 A40 2.03362 -0.00000 0.00000 0.00000 0.00000 2.03362 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.16342 -0.00000 0.00000 -0.00000 -0.00000 2.16342 A43 2.22609 0.00000 0.00000 0.00000 0.00000 2.22609 A44 2.04278 -0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01429 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2.09488 A64 2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A65 2.09150 -0.00000 0.00000 -0.00000 -0.00000 2.09150 A66 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A67 2.08761 0.00000 0.00000 -0.00000 -0.00000 2.08761 A68 2.09416 -0.00000 0.00000 0.00000 0.00000 2.09416 A69 2.10141 0.00000 0.00000 -0.00000 -0.00000 2.10141 A70 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A71 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A72 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A73 3.14200 -0.00000 0.00000 0.00000 0.00000 3.14200 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00594 -0.00000 0.00000 -0.00000 -0.00000 -0.00594 D2 3.08046 -0.00000 0.00000 -0.00000 -0.00000 3.08046 D3 0.00231 0.00000 0.00000 -0.00000 -0.00000 0.00231 D4 3.13793 0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.84931 0.00000 0.00000 0.00000 0.00000 -2.84931 D6 -0.76889 -0.00000 0.00000 0.00000 0.00000 -0.76889 D7 1.31659 0.00000 0.00000 0.00000 0.00000 1.31659 D8 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D9 3.13666 -0.00000 0.00000 -0.00000 -0.00000 3.13666 D10 -0.01124 -0.00000 0.00000 -0.00000 -0.00000 -0.01124 D11 3.13337 -0.00000 0.00000 -0.00000 -0.00000 3.13337 D12 -0.01275 0.00000 0.00000 0.00000 0.00000 -0.01275 D13 -3.04142 0.00000 0.00000 -0.00000 -0.00000 -3.04142 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00595 D15 -3.12773 0.00000 0.00000 0.00000 0.00000 -3.12773 D16 0.01589 0.00000 0.00000 0.00000 0.00000 0.01589 D17 -3.12856 -0.00000 0.00000 0.00000 0.00000 -3.12856 D18 3.03232 0.00000 0.00000 0.00000 0.00000 3.03233 D19 -0.11212 0.00000 0.00000 0.00000 0.00000 -0.11212 D20 1.76021 0.00000 0.00000 0.00000 0.00000 1.76021 D21 -0.34729 0.00000 0.00000 0.00000 0.00000 -0.34728 D22 -2.43999 0.00000 0.00000 0.00000 0.00000 -2.43999 D23 -1.24429 0.00000 0.00000 0.00000 0.00000 -1.24429 D24 2.93140 0.00000 0.00000 0.00000 0.00000 2.93140 D25 0.83869 0.00000 0.00000 0.00000 0.00000 0.83870 D26 0.00804 0.00000 0.00000 0.00000 0.00000 0.00804 D27 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D45 0.10710 0.00000 0.00000 0.00000 0.00000 0.10710 D46 -3.02571 0.00000 0.00000 0.00000 0.00000 -3.02570 D47 -1.94156 0.00000 0.00000 0.00000 0.00000 -1.94156 D48 1.20882 0.00000 0.00000 0.00000 0.00000 1.20882 D49 2.24751 0.00000 0.00000 0.00000 0.00000 2.24751 D50 -0.88530 0.00000 0.00000 0.00000 0.00000 -0.88530 D51 -3.08673 0.00000 0.00000 0.00000 0.00000 -3.08673 D52 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D53 -0.02846 0.00000 0.00000 -0.00000 -0.00000 -0.02846 D54 3.05321 -0.00000 0.00000 -0.00000 -0.00000 3.05321 D55 0.03888 -0.00000 0.00000 -0.00000 -0.00000 0.03888 D56 3.13427 -0.00000 0.00000 -0.00000 -0.00000 3.13427 D57 -3.01772 -0.00000 0.00000 -0.00000 -0.00000 -3.01772 D58 0.07767 0.00000 0.00000 -0.00000 -0.00000 0.07767 D59 3.13592 -0.00000 0.00000 -0.00000 -0.00000 3.13592 D60 -0.05089 -0.00000 0.00000 0.00000 0.00000 -0.05089 D61 0.05206 0.00000 0.00000 -0.00000 -0.00000 0.05206 D62 -3.13475 0.00000 0.00000 0.00000 0.00000 -3.13475 D63 -3.10158 0.00000 0.00000 0.00000 0.00000 -3.10158 D64 0.08206 0.00000 0.00000 -0.00000 -0.00000 0.08206 D65 0.08592 0.00000 0.00000 -0.00000 -0.00000 0.08592 D66 -3.01363 -0.00000 0.00000 -0.00000 -0.00000 -3.01363 D67 -0.03782 0.00000 0.00000 0.00000 0.00000 -0.03782 D68 3.05958 0.00000 0.00000 0.00000 0.00000 3.05958 D69 3.05048 -0.00000 0.00000 0.00000 0.00000 3.05048 D70 -0.04363 -0.00000 0.00000 0.00000 0.00000 -0.04363 D71 0.08518 0.00000 0.00000 -0.00000 -0.00000 0.08517 D72 -3.11610 -0.00000 0.00000 -0.00000 -0.00000 -3.11610 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01683 0.00000 0.00000 -0.00000 -0.00000 0.01683 D75 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00174 D76 3.13365 0.00000 0.00000 -0.00000 -0.00000 3.13365 D77 -3.13333 -0.00000 0.00000 0.00001 0.00001 -3.13332 D78 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D79 -3.08875 0.00000 0.00000 0.00005 0.00005 -3.08871 D80 0.05389 0.00000 0.00000 0.00005 0.00005 0.05394 D81 0.06307 0.00000 0.00000 0.00005 0.00005 0.06312 D82 -3.07746 0.00000 0.00000 0.00005 0.00005 -3.07741 D83 -3.13849 -0.00000 0.00000 -0.00000 -0.00000 -3.13849 D84 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D85 0.00205 -0.00000 0.00000 0.00000 0.00000 0.00205 D86 -3.13503 0.00000 0.00000 0.00000 0.00000 -3.13503 D87 3.13865 -0.00000 0.00000 0.00000 0.00000 3.13865 D88 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D89 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D90 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D91 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D94 -0.00379 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D97 3.13939 -0.00000 0.00000 -0.00000 -0.00000 3.13939 D98 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D106 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 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=-4.863186D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232978 5.345030 7.761930 2 9 0 -0.190503 7.364969 1.404112 3 9 0 2.984926 10.101590 4.850509 4 8 0 2.750445 5.900376 5.089307 5 1 0 1.807505 5.708607 5.015874 6 7 0 4.881589 6.221700 1.538583 7 7 0 4.823730 8.230821 2.567280 8 7 0 4.701905 7.230219 3.467406 9 7 0 1.897486 7.717779 8.766771 10 7 0 -0.126114 9.166917 15.928874 11 6 0 4.932431 7.573712 1.431014 12 6 0 4.726895 6.044473 2.835258 13 6 0 4.432864 7.515260 4.852071 14 6 0 2.936207 7.293471 5.171723 15 6 0 2.054725 8.057734 4.143422 16 6 0 1.276309 7.346439 3.231453 17 6 0 0.556284 8.057454 2.289042 18 6 0 0.540336 9.448897 2.264291 19 6 0 1.343770 10.158569 3.141663 20 6 0 2.091776 9.443503 4.033641 21 6 0 2.580963 7.822246 6.499323 22 6 0 2.227445 7.106036 7.620354 23 6 0 1.797221 5.503446 9.373218 24 6 0 1.660096 6.849270 9.749258 25 6 0 1.279788 7.324117 11.084756 26 6 0 1.086484 6.437883 12.147353 27 6 0 0.724816 6.907749 13.396099 28 6 0 0.552451 8.280025 13.595322 29 6 0 0.745392 9.175290 12.538746 30 6 0 1.106492 8.695442 11.294962 31 6 0 0.178051 8.769361 14.883571 32 1 0 5.059819 8.087025 0.492434 33 1 0 4.632978 5.108144 3.356889 34 1 0 1.257844 6.267794 3.199753 35 1 0 -0.142535 9.934037 1.572885 36 1 0 2.587619 8.896363 6.618275 37 1 0 1.651074 4.629206 9.985855 38 1 0 1.220120 5.374662 12.011975 39 1 0 0.576797 6.220015 14.215286 40 1 0 0.611294 10.235029 12.697883 41 1 0 1.257291 9.376955 10.471278 42 1 0 4.710498 8.546187 5.035055 43 1 0 5.017461 6.852200 5.486247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097553 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802506 4.447516 4.551040 0.965040 0.000000 6 N 6.820098 5.201082 5.442401 4.153633 4.669561 7 N 6.482606 5.219692 3.477659 4.011248 4.631931 8 N 5.300234 5.311403 3.620188 2.864829 3.618094 9 N 2.598499 7.661131 4.711920 4.189777 4.256066 10 N 9.320467 14.636252 11.544797 11.680800 11.610012 11 C 7.234263 5.127255 4.677167 4.576486 5.108326 12 C 5.566053 5.288921 4.853441 3.001309 3.659334 13 C 4.244607 5.769448 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407840 1.951935 15 C 4.525941 3.608988 2.354272 2.456200 2.518072 16 C 5.044410 2.343300 3.623751 2.777733 2.479682 17 C 6.334118 1.349196 4.078959 4.160386 3.810282 18 C 7.066173 2.369977 3.618088 5.045523 4.813179 19 C 6.731101 3.630053 2.369978 4.889199 4.850761 20 C 5.542343 4.055062 1.377704 3.755267 3.872343 21 C 2.802119 5.818187 2.842038 2.389656 2.695613 22 C 1.766696 6.674968 4.149598 2.851902 2.985377 23 C 1.676672 8.421577 6.558084 4.406595 4.362183 24 C 2.557422 8.563418 6.027479 4.878976 4.871116 25 C 3.983281 9.791747 7.034749 6.335241 6.302356 26 C 4.662694 10.858518 8.382766 7.271430 7.204840 27 C 6.038253 12.035556 9.398713 8.609342 8.534538 28 C 6.742910 12.248058 9.257796 9.101989 9.044020 29 C 6.300935 11.319595 8.061174 8.380897 8.351023 30 C 4.997654 10.063860 6.858334 7.001795 6.988530 31 C 8.164958 13.557432 10.503129 10.525013 10.459196 32 H 8.267717 5.377583 5.230341 5.589802 6.057716 33 H 5.022001 5.672086 5.466395 2.678214 3.331078 34 H 4.755611 2.554570 4.517278 2.435830 1.978159 35 H 8.062650 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103329 2.176102 3.367520 3.652130 37 H 2.407667 9.193592 7.622200 5.176937 5.088251 38 H 4.369170 10.884758 8.760422 7.109262 7.028654 39 H 6.719698 12.885102 10.419441 9.386715 9.295449 40 H 7.134815 11.680299 8.199586 9.014190 8.996259 41 H 4.954690 9.399877 5.924767 6.578885 6.597041 42 H 4.880713 6.212796 2.330436 3.293185 4.059507 43 H 3.899185 6.636991 3.885086 2.490561 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961772 6.874577 6.015459 0.000000 10 N 15.518758 14.279686 13.503657 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781471 14.308883 13 C 3.585227 2.425917 1.439071 4.668408 12.091643 14 C 4.258276 3.350298 2.454870 3.766078 11.340366 15 C 4.259973 3.190858 2.854705 4.638496 12.036745 16 C 4.138706 3.715838 3.435679 5.582427 12.903698 17 C 4.758302 4.280019 4.388511 6.623834 13.701883 18 C 5.457832 4.463516 4.867101 6.864464 13.683731 19 C 5.530367 4.019483 4.467484 6.156777 12.909559 20 C 4.938459 3.329321 3.468720 5.041666 12.103393 21 C 5.697681 4.545096 3.747187 2.370522 9.902164 22 C 6.694361 5.791321 4.835841 1.340661 8.877948 23 C 8.450486 7.932158 6.804230 2.298064 7.752217 24 C 8.842344 7.968568 6.989949 1.332645 6.837374 25 C 10.262442 9.269792 8.351271 2.430962 5.370098 26 C 11.269230 10.438364 9.436130 3.704618 4.818498 27 C 12.583724 11.653966 10.700475 4.843756 3.498982 28 C 12.974710 11.826410 10.995215 5.043823 2.586985 29 C 12.117566 10.814574 10.085956 4.204694 3.500366 30 C 10.749776 9.497693 8.737534 2.823694 4.818168 31 C 14.377154 13.174346 12.375905 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865740 16.320041 33 H 2.146638 3.226606 2.126069 6.599994 14.041987 34 H 3.986619 4.119349 3.586008 5.788202 13.128244 35 H 6.246955 5.343552 5.862461 7.799069 14.376479 36 H 6.182183 4.674794 4.144178 2.545855 9.701794 37 H 9.183065 8.835873 7.652648 3.329589 7.685616 38 H 11.127254 10.504567 9.411460 4.059603 5.615661 39 H 13.387683 12.560089 11.556555 5.802916 3.480617 40 H 12.604452 11.153053 10.533930 4.841950 3.481944 41 H 10.143185 8.746788 8.094940 2.463343 5.634118 42 H 4.202122 2.490420 2.046795 4.746051 11.935385 43 H 4.000006 3.233960 2.078026 4.609263 11.868561 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249276 3.197754 1.546399 0.000000 15 C 3.984046 3.592354 2.540080 1.555157 0.000000 16 C 4.081723 3.709263 3.552287 2.553961 1.394116 17 C 4.485630 4.663093 4.678778 3.815436 2.384124 18 C 4.847800 5.426175 5.058392 4.340417 2.785649 19 C 4.741971 5.335279 4.410791 3.855618 2.433616 20 C 4.282418 4.464681 3.141439 2.575060 1.390604 21 C 5.592756 4.603354 2.497442 1.472522 2.425417 22 C 6.770790 5.501937 3.562967 2.556026 3.608964 23 C 8.786020 7.184749 5.606673 4.706807 5.825930 24 C 8.968064 7.606336 5.666942 4.772798 5.748175 25 C 10.324671 9.031847 6.987474 6.140734 7.022880 26 C 11.442086 10.006122 8.098157 7.267249 8.223401 27 C 12.700818 11.326660 9.333762 8.525220 9.418235 28 C 12.948108 11.755963 9.596193 8.809801 9.573122 29 C 11.978232 10.945870 8.685513 7.912897 8.569991 30 C 10.639246 9.576093 7.346321 6.542739 7.242261 31 C 14.317995 13.163542 10.968464 10.203218 10.926075 32 H 1.077335 3.125969 4.441443 5.199539 4.728759 33 H 3.142880 1.075933 2.840743 3.308823 3.995761 34 H 4.282108 3.495288 3.790393 2.785244 2.174722 35 H 5.598798 6.358745 6.126812 5.422442 3.867315 36 H 5.844247 5.198172 2.903765 2.187073 2.666865 37 H 9.624070 7.911681 6.513326 5.650287 6.786145 38 H 11.426890 9.846739 8.134379 7.308613 8.355212 39 H 13.573565 12.114420 10.208659 9.407718 10.344271 40 H 12.357069 11.479125 9.141024 8.408392 8.944434 41 H 9.923946 9.025098 6.717564 5.936745 6.512910 42 H 3.739528 3.331359 1.083224 2.176254 2.843717 43 H 4.119796 2.786503 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550702 4.677725 4.974500 4.273515 2.991215 22 C 4.497211 5.667527 6.084632 5.491587 4.283302 23 C 6.433447 7.632066 8.226979 7.791538 6.642431 24 C 6.547996 7.637600 8.002290 7.396745 6.291635 25 C 7.853336 8.855836 9.102861 8.433917 7.407385 26 C 8.964083 10.004520 10.345985 9.747418 8.710723 27 C 10.189044 11.167674 11.419659 10.775175 9.795624 28 C 10.430980 11.308472 11.391167 10.650545 9.754433 29 C 9.500119 10.312213 10.280142 9.467316 8.615190 30 C 8.177336 9.045239 9.079716 8.286938 7.365947 31 C 11.789942 12.620302 12.642755 11.881128 11.038016 32 H 4.729232 4.848762 5.041815 5.011859 4.815543 33 H 4.036449 5.143749 6.065115 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948716 4.855136 4.842916 3.902199 2.688040 37 H 7.290114 8.496610 9.169826 8.804048 7.668151 38 H 8.999369 10.108090 10.586730 10.078864 8.998282 39 H 11.063577 12.066976 12.379551 11.778183 10.786656 40 H 9.919651 10.634323 10.463406 9.584556 8.825386 41 H 7.519203 8.317540 8.238558 7.371679 6.491838 42 H 4.060299 5.003692 5.087462 4.185638 2.943757 43 H 4.395974 5.619329 6.096596 5.470389 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792431 3.598290 2.551851 1.467538 0.000000 26 C 6.004180 4.716136 3.012332 2.499826 1.397100 27 C 7.200493 5.971301 4.393824 3.765317 2.413226 28 C 7.394433 6.315386 5.204326 4.250429 2.783114 29 C 6.455593 5.537948 4.960781 3.745437 2.413816 30 C 5.092612 4.157582 3.789333 2.470633 1.398124 31 C 8.773063 7.727935 6.606959 5.678413 4.211122 32 H 6.503656 7.732524 9.807535 9.938760 11.272442 33 H 4.631630 5.287276 6.662881 7.261675 8.710588 34 H 3.879965 4.602661 6.243943 6.587559 7.955475 35 H 6.012229 7.084228 9.178125 8.922911 9.965459 36 H 1.080704 2.083065 4.441432 3.854081 4.912416 37 H 4.818310 3.473108 1.077488 2.232654 2.933936 38 H 6.183195 4.826872 2.704195 2.736410 2.159553 39 H 8.131416 6.855859 5.044654 4.638416 3.393148 40 H 6.937093 6.179307 5.903194 4.610612 3.394477 41 H 4.466056 3.771742 4.062183 2.659465 2.142663 42 H 2.683857 3.863077 6.046909 5.865850 7.061311 43 H 2.811376 3.521795 5.224713 5.426341 6.748052 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423534 13.663363 13.857824 12.841816 11.519270 33 H 9.571733 10.922364 11.468960 10.768541 9.397755 34 H 8.950857 10.230304 10.611999 9.794536 8.452739 35 H 11.205042 12.235158 12.155565 11.027884 9.879928 36 H 6.234439 7.305033 7.293900 6.206736 4.909736 37 H 2.874395 4.204696 5.250114 5.291917 4.306345 38 H 1.080104 2.124025 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256101 9.406231 9.520419 8.510183 7.224789 43 H 7.745616 8.999758 9.366542 8.566508 7.241160 31 32 33 34 35 31 C 0.000000 32 H 15.211905 0.000000 33 H 12.888571 4.154640 0.000000 34 H 11.997308 5.009410 3.572255 0.000000 35 H 13.365388 5.625239 7.019789 4.248423 0.000000 36 H 8.610300 6.655278 5.400993 4.512645 5.829792 37 H 6.580144 10.663072 7.284526 6.992195 10.106252 38 H 4.566832 12.441866 9.307478 8.857447 11.472547 39 H 2.665477 14.556782 11.644468 11.036670 13.196276 40 H 2.667042 13.167242 11.389163 10.313654 11.154570 41 H 4.582822 10.756415 8.957261 7.908347 9.025034 42 H 10.843715 4.579111 3.826537 4.525508 6.120840 43 H 10.742676 5.144391 2.779159 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585168 2.201497 0.000000 39 H 8.301857 4.644656 2.446031 0.000000 40 H 6.531426 6.313595 4.946141 4.292323 0.000000 41 H 4.104433 4.788718 4.288762 4.944385 2.472119 42 H 2.671296 7.015215 8.421326 10.333209 8.852942 43 H 3.371086 6.043239 7.693377 9.814035 9.103051 41 42 43 41 H 0.000000 42 H 6.493638 0.000000 43 H 6.735265 1.779717 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): 0.3356622 0.0584122 0.0556087 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 2821.9890934922 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 = 2821.9539033700 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1958. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2542 1750. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 437. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2357 1504. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.47D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001223 -0.000000266 -0.000000571 2 9 -0.000001743 0.000002886 0.000000625 3 9 0.000001049 -0.000000002 0.000000403 4 8 -0.000001632 0.000000079 -0.000000591 5 1 -0.000001761 0.000000693 -0.000000357 6 7 -0.000002472 -0.000000420 -0.000001129 7 7 -0.000000864 -0.000000649 -0.000000616 8 7 -0.000001229 -0.000000773 -0.000000810 9 7 0.000000606 -0.000000298 0.000000117 10 7 0.000003633 -0.000000761 0.000001052 11 6 -0.000001565 -0.000000433 -0.000000805 12 6 -0.000002161 -0.000000647 -0.000001139 13 6 -0.000000643 -0.000000957 -0.000000688 14 6 -0.000000696 -0.000000046 -0.000000325 15 6 -0.000000487 0.000000718 0.000000163 16 6 -0.000001204 0.000001493 0.000000214 17 6 -0.000001042 0.000002185 0.000000578 18 6 -0.000000152 0.000002194 0.000000923 19 6 0.000000559 0.000001532 0.000000857 20 6 0.000000347 0.000000713 0.000000487 21 6 0.000000031 -0.000000157 -0.000000043 22 6 -0.000000106 -0.000000226 -0.000000121 23 6 -0.000000601 -0.000000371 -0.000000427 24 6 0.000000357 -0.000000372 -0.000000055 25 6 0.000001027 -0.000000468 0.000000183 26 6 0.000000771 -0.000000605 0.000000019 27 6 0.000001428 -0.000000701 0.000000246 28 6 0.000002383 -0.000000618 0.000000647 29 6 0.000002673 -0.000000470 0.000000794 30 6 0.000001993 -0.000000408 0.000000576 31 6 0.000003074 -0.000000693 0.000000884 32 1 -0.000001540 -0.000000279 -0.000000714 33 1 -0.000002630 -0.000000713 -0.000001332 34 1 -0.000001928 0.000001507 -0.000000063 35 1 -0.000000027 0.000002814 0.000001255 36 1 0.000000754 -0.000000207 0.000000200 37 1 -0.000001020 -0.000000429 -0.000000602 38 1 0.000000033 -0.000000649 -0.000000268 39 1 0.000001227 -0.000000789 0.000000118 40 1 0.000003394 -0.000000430 0.000001110 41 1 0.000002196 -0.000000299 0.000000713 42 1 0.000000079 -0.000001186 -0.000000500 43 1 -0.000000890 -0.000001494 -0.000001006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003633 RMS 0.000001160 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 0.000000013 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= 3.00D-11 DEPred=-4.86D-12 R=-6.17D+00 Trust test=-6.17D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00089 0.00346 0.00512 0.00618 0.00961 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01973 0.02088 0.02119 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02326 0.02383 0.02478 0.02504 0.02517 Eigenvalues --- 0.02724 0.02939 0.03939 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07141 0.07338 Eigenvalues --- 0.07947 0.08365 0.09125 0.11870 0.12707 Eigenvalues --- 0.14211 0.15808 0.15870 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16099 Eigenvalues --- 0.16142 0.16756 0.20178 0.21427 0.22088 Eigenvalues --- 0.22718 0.23006 0.23188 0.23739 0.23818 Eigenvalues --- 0.24025 0.24399 0.24804 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33117 0.34248 0.34730 Eigenvalues --- 0.34949 0.35365 0.35519 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38014 0.40979 Eigenvalues --- 0.41089 0.41391 0.42084 0.42497 0.42970 Eigenvalues --- 0.44026 0.45216 0.45580 0.46210 0.46382 Eigenvalues --- 0.46631 0.47178 0.47474 0.47844 0.49753 Eigenvalues --- 0.50297 0.52079 0.52447 0.52611 0.53458 Eigenvalues --- 0.53977 0.54752 0.55082 0.57035 0.57640 Eigenvalues --- 0.60902 0.67164 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-4.13017561D-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= 8.93653451D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003318 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 3.33857 -0.00000 0.00000 -0.00000 -0.00000 3.33857 R2 3.16845 -0.00000 0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 0.00000 0.00000 -0.00000 -0.00000 2.54961 R4 2.60348 0.00000 0.00000 0.00000 0.00000 2.60348 R5 1.82366 -0.00000 0.00000 -0.00000 -0.00000 1.82366 R6 2.66043 0.00000 0.00000 -0.00000 -0.00000 2.66043 R7 2.56481 -0.00000 0.00000 0.00000 0.00000 2.56481 R8 2.49036 -0.00000 0.00000 -0.00000 -0.00000 2.49036 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48893 -0.00000 0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 0.00000 0.00000 0.00000 0.00000 2.53972 R12 2.71945 0.00000 0.00000 -0.00000 -0.00000 2.71945 R13 2.53348 -0.00000 0.00000 -0.00000 -0.00000 2.53348 R14 2.51833 -0.00000 0.00000 0.00000 0.00000 2.51833 R15 2.19015 -0.00000 0.00000 0.00000 0.00000 2.19015 R16 2.03587 -0.00000 0.00000 -0.00000 -0.00000 2.03587 R17 2.03322 -0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92227 0.00000 0.00000 -0.00000 -0.00000 2.92227 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05588 0.00000 0.00000 -0.00000 -0.00000 2.05588 R21 2.93882 -0.00000 0.00000 -0.00000 -0.00000 2.93882 R22 2.78266 0.00000 0.00000 0.00000 0.00000 2.78266 R23 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R24 2.62786 0.00000 0.00000 0.00000 0.00000 2.62786 R25 2.61310 0.00000 0.00000 -0.00000 -0.00000 2.61310 R26 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R27 2.63003 0.00000 0.00000 0.00000 0.00000 2.63003 R28 2.61775 0.00000 0.00000 0.00000 0.00000 2.61775 R29 2.05252 -0.00000 0.00000 -0.00000 -0.00000 2.05252 R30 2.58171 0.00000 0.00000 0.00000 0.00000 2.58171 R31 2.60113 -0.00000 0.00000 0.00000 0.00000 2.60113 R32 2.04223 -0.00000 0.00000 0.00000 0.00000 2.04223 R33 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R34 2.03616 -0.00000 0.00000 -0.00000 -0.00000 2.03616 R35 2.77325 0.00000 0.00000 0.00000 0.00000 2.77325 R36 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R37 2.64207 0.00000 0.00000 0.00000 0.00000 2.64207 R38 2.61230 0.00000 0.00000 -0.00000 -0.00000 2.61230 R39 2.04110 -0.00000 0.00000 -0.00000 -0.00000 2.04110 R40 2.64058 0.00000 0.00000 -0.00000 -0.00000 2.64058 R41 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R42 2.64229 0.00000 0.00000 0.00000 0.00000 2.64229 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61004 0.00000 0.00000 -0.00000 -0.00000 2.61004 R45 2.04086 0.00000 0.00000 -0.00000 -0.00000 2.04086 R46 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 A1 1.55281 -0.00000 0.00000 0.00000 0.00000 1.55281 A2 1.90712 0.00000 0.00000 0.00000 0.00000 1.90712 A3 1.78887 -0.00000 0.00000 -0.00000 -0.00000 1.78887 A4 1.78510 0.00000 0.00000 0.00000 0.00000 1.78510 A5 1.91589 -0.00000 0.00000 -0.00000 -0.00000 1.91589 A6 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A7 2.25339 0.00000 0.00000 0.00000 0.00000 2.25339 A8 1.95723 -0.00000 0.00000 0.00000 0.00000 1.95723 A9 2.01034 -0.00000 0.00000 -0.00000 -0.00000 2.01034 A10 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 -0.00000 0.00000 -0.00000 -0.00000 2.12192 A12 1.92446 0.00000 0.00000 0.00000 0.00000 1.92446 A13 2.21970 -0.00000 0.00000 -0.00000 -0.00000 2.21970 A14 2.13902 -0.00000 0.00000 0.00000 0.00000 2.13902 A15 1.92989 0.00000 0.00000 -0.00000 -0.00000 1.92989 A16 1.87877 -0.00000 0.00000 0.00000 0.00000 1.87877 A17 1.91740 0.00000 0.00000 0.00000 0.00000 1.91740 A18 1.92798 -0.00000 0.00000 0.00000 0.00000 1.92798 A19 1.88826 -0.00000 0.00000 -0.00000 -0.00000 1.88826 A20 1.92181 -0.00000 0.00000 -0.00000 -0.00000 1.92181 A21 1.83125 0.00000 0.00000 -0.00000 -0.00000 1.83125 A22 1.95281 -0.00000 0.00000 -0.00000 -0.00000 1.95281 A23 1.95658 -0.00000 0.00000 0.00000 0.00000 1.95658 A24 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A25 1.94803 0.00000 0.00000 0.00000 0.00000 1.94803 A26 1.85764 -0.00000 0.00000 -0.00000 -0.00000 1.85764 A27 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A28 2.12566 0.00000 0.00000 0.00000 0.00000 2.12566 A29 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 A30 2.06487 0.00000 0.00000 -0.00000 -0.00000 2.06487 A31 2.13967 -0.00000 0.00000 0.00000 0.00000 2.13967 A32 2.07712 -0.00000 0.00000 0.00000 0.00000 2.07712 A33 2.06157 -0.00000 0.00000 0.00000 0.00000 2.06157 A34 2.08879 0.00000 0.00000 0.00000 0.00000 2.08879 A35 2.13195 0.00000 0.00000 -0.00000 -0.00000 2.13195 A36 2.08780 0.00000 0.00000 0.00000 0.00000 2.08780 A37 2.05453 -0.00000 0.00000 -0.00000 -0.00000 2.05453 A38 2.14004 -0.00000 0.00000 -0.00000 -0.00000 2.14004 A39 2.05210 -0.00000 0.00000 -0.00000 -0.00000 2.05210 A40 2.03362 0.00000 0.00000 -0.00000 -0.00000 2.03362 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.16342 0.00000 0.00000 0.00000 0.00000 2.16342 A43 2.22609 -0.00000 0.00000 -0.00000 -0.00000 2.22609 A44 2.04278 0.00000 0.00000 -0.00000 -0.00000 2.04278 A45 2.01429 0.00000 0.00000 0.00000 0.00000 2.01429 A46 1.96825 0.00000 0.00000 -0.00000 -0.00000 1.96825 A47 2.19335 0.00000 0.00000 0.00000 0.00000 2.19335 A48 2.12024 -0.00000 0.00000 0.00000 0.00000 2.12024 A49 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A50 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10017 A51 2.22961 0.00000 0.00000 0.00000 0.00000 2.22961 A52 1.99306 -0.00000 0.00000 -0.00000 -0.00000 1.99306 A53 2.10157 -0.00000 0.00000 -0.00000 -0.00000 2.10157 A54 2.18851 0.00000 0.00000 0.00000 0.00000 2.18851 A55 2.12087 0.00000 0.00000 0.00000 0.00000 2.12087 A56 2.07865 -0.00000 0.00000 -0.00000 -0.00000 2.07865 A57 2.08366 -0.00000 0.00000 -0.00000 -0.00000 2.08366 A58 2.10324 0.00000 0.00000 0.00000 0.00000 2.10324 A59 2.10828 0.00000 0.00000 0.00000 0.00000 2.10828 A60 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07165 A61 2.08848 0.00000 0.00000 0.00000 0.00000 2.08848 A62 2.09983 0.00000 0.00000 -0.00000 -0.00000 2.09983 A63 2.09488 -0.00000 0.00000 0.00000 0.00000 2.09488 A64 2.09907 -0.00000 0.00000 -0.00000 -0.00000 2.09907 A65 2.09150 0.00000 0.00000 0.00000 0.00000 2.09150 A66 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A67 2.08761 -0.00000 0.00000 0.00000 0.00000 2.08761 A68 2.09416 0.00000 0.00000 -0.00000 -0.00000 2.09416 A69 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A70 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A71 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A73 3.14200 0.00000 0.00000 -0.00000 -0.00000 3.14200 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00594 0.00000 0.00000 0.00000 0.00000 -0.00594 D2 3.08046 0.00000 0.00000 0.00000 0.00000 3.08046 D3 0.00231 -0.00000 0.00000 0.00000 0.00000 0.00231 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13793 D5 -2.84931 -0.00000 0.00000 -0.00000 -0.00000 -2.84932 D6 -0.76889 0.00000 0.00000 -0.00000 -0.00000 -0.76889 D7 1.31659 -0.00000 0.00000 -0.00000 -0.00000 1.31659 D8 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00314 D9 3.13666 0.00000 0.00000 0.00000 0.00000 3.13666 D10 -0.01124 0.00000 0.00000 0.00000 0.00000 -0.01124 D11 3.13337 0.00000 0.00000 0.00000 0.00000 3.13337 D12 -0.01275 -0.00000 0.00000 -0.00000 -0.00000 -0.01275 D13 -3.04142 -0.00000 0.00000 0.00000 0.00000 -3.04142 D14 0.00595 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12773 -0.00000 0.00000 -0.00000 -0.00000 -3.12773 D16 0.01589 -0.00000 0.00000 -0.00000 -0.00000 0.01588 D17 -3.12856 0.00000 0.00000 -0.00000 -0.00000 -3.12856 D18 3.03233 -0.00000 0.00000 -0.00000 -0.00000 3.03232 D19 -0.11212 -0.00000 0.00000 -0.00000 -0.00000 -0.11212 D20 1.76021 -0.00000 0.00000 -0.00000 -0.00000 1.76021 D21 -0.34728 -0.00000 0.00000 -0.00000 -0.00000 -0.34729 D22 -2.43999 -0.00000 0.00000 -0.00000 -0.00000 -2.43999 D23 -1.24429 -0.00000 0.00000 -0.00000 -0.00000 -1.24429 D24 2.93140 -0.00000 0.00000 -0.00000 -0.00000 2.93140 D25 0.83870 -0.00000 0.00000 -0.00000 -0.00000 0.83869 D26 0.00804 -0.00000 0.00000 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D45 0.10710 -0.00000 0.00000 -0.00000 -0.00000 0.10710 D46 -3.02570 -0.00000 0.00000 -0.00000 -0.00000 -3.02571 D47 -1.94156 -0.00000 0.00000 -0.00000 -0.00000 -1.94156 D48 1.20882 -0.00000 0.00000 -0.00000 -0.00000 1.20882 D49 2.24751 -0.00000 0.00000 -0.00000 -0.00000 2.24751 D50 -0.88530 -0.00000 0.00000 -0.00000 -0.00000 -0.88530 D51 -3.08673 -0.00000 0.00000 -0.00000 -0.00000 -3.08673 D52 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D53 -0.02846 -0.00000 0.00000 0.00000 0.00000 -0.02846 D54 3.05321 0.00000 0.00000 0.00000 0.00000 3.05321 D55 0.03888 0.00000 0.00000 0.00000 0.00000 0.03888 D56 3.13427 0.00000 0.00000 0.00000 0.00000 3.13427 D57 -3.01772 0.00000 0.00000 0.00000 0.00000 -3.01772 D58 0.07767 -0.00000 0.00000 0.00000 0.00000 0.07767 D59 3.13592 0.00000 0.00000 0.00000 0.00000 3.13592 D60 -0.05089 0.00000 0.00000 -0.00000 -0.00000 -0.05089 D61 0.05206 -0.00000 0.00000 0.00000 0.00000 0.05206 D62 -3.13475 -0.00000 0.00000 -0.00000 -0.00000 -3.13475 D63 -3.10158 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0.00000 -0.00006 -0.00006 0.06307 D82 -3.07741 -0.00000 0.00000 -0.00005 -0.00005 -3.07747 D83 -3.13849 0.00000 0.00000 0.00000 0.00000 -3.13849 D84 0.00762 -0.00000 0.00000 -0.00000 -0.00000 0.00762 D85 0.00205 0.00000 0.00000 -0.00000 -0.00000 0.00205 D86 -3.13503 -0.00000 0.00000 -0.00001 -0.00001 -3.13503 D87 3.13865 0.00000 0.00000 -0.00000 -0.00000 3.13865 D88 -0.00152 -0.00000 0.00000 -0.00000 -0.00000 -0.00152 D89 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D90 3.14110 -0.00000 0.00000 0.00000 0.00000 3.14110 D91 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13655 0.00000 0.00000 0.00000 0.00000 3.13655 D94 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00379 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14090 0.00000 0.00000 -0.00000 -0.00000 3.14090 D97 3.13939 0.00000 0.00000 0.00000 0.00000 3.13939 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00193 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D106 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-5.731920D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232999 5.345030 7.761934 2 9 0 -0.190511 7.364944 1.404124 3 9 0 2.984914 10.101591 4.850506 4 8 0 2.750461 5.900376 5.089310 5 1 0 1.807523 5.708600 5.015880 6 7 0 4.881590 6.221713 1.538578 7 7 0 4.823720 8.230834 2.567274 8 7 0 4.701907 7.230232 3.467401 9 7 0 1.897491 7.717778 8.766771 10 7 0 -0.126129 9.166922 15.928867 11 6 0 4.932422 7.573725 1.431008 12 6 0 4.726903 6.044485 2.835254 13 6 0 4.432869 7.515271 4.852067 14 6 0 2.936214 7.293472 5.171724 15 6 0 2.054723 8.057728 4.143425 16 6 0 1.276309 7.346427 3.231460 17 6 0 0.556276 8.057436 2.289051 18 6 0 0.540318 9.448878 2.264298 19 6 0 1.343751 10.158557 3.141666 20 6 0 2.091765 9.443497 4.033642 21 6 0 2.580970 7.822247 6.499324 22 6 0 2.227456 7.106035 7.620356 23 6 0 1.797239 5.503446 9.373221 24 6 0 1.660104 6.849269 9.749259 25 6 0 1.279791 7.324116 11.084756 26 6 0 1.086428 6.437878 12.147339 27 6 0 0.724755 6.907747 13.396083 28 6 0 0.552445 8.280027 13.595319 29 6 0 0.745446 9.175296 12.538756 30 6 0 1.106549 8.695447 11.294974 31 6 0 0.178040 8.769365 14.883566 32 1 0 5.059802 8.087039 0.492427 33 1 0 4.632996 5.108156 3.356886 34 1 0 1.257851 6.267782 3.199762 35 1 0 -0.142560 9.934013 1.572894 36 1 0 2.587619 8.896364 6.618275 37 1 0 1.651101 4.629204 9.985859 38 1 0 1.220016 5.374653 12.011951 39 1 0 0.576688 6.220009 14.215259 40 1 0 0.611391 10.235039 12.697903 41 1 0 1.257394 9.376963 10.471301 42 1 0 4.710496 8.546200 5.035050 43 1 0 5.017472 6.852215 5.486241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097548 0.000000 3 F 5.627315 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802503 4.447515 4.551040 0.965040 0.000000 6 N 6.820100 5.201082 5.442398 4.153633 4.669562 7 N 6.482607 5.219692 3.477655 4.011247 4.631931 8 N 5.300236 5.311404 3.620186 2.864829 3.618095 9 N 2.598499 7.661124 4.711920 4.189777 4.256063 10 N 9.320469 14.636237 11.544795 11.680800 11.610007 11 C 7.234265 5.127255 4.677163 4.576486 5.108326 12 C 5.566056 5.288922 4.853440 3.001310 3.659335 13 C 4.244609 5.769449 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407840 1.951935 15 C 4.525939 3.608988 2.354272 2.456200 2.518072 16 C 5.044407 2.343300 3.623751 2.777732 2.479681 17 C 6.334114 1.349196 4.078959 4.160386 3.810282 18 C 7.066169 2.369977 3.618087 5.045522 4.813179 19 C 6.731099 3.630053 2.369978 4.889199 4.850761 20 C 5.542341 4.055062 1.377705 3.755267 3.872343 21 C 2.802119 5.818186 2.842039 2.389656 2.695612 22 C 1.766696 6.674963 4.149599 2.851902 2.985375 23 C 1.676672 8.421569 6.558084 4.406595 4.362180 24 C 2.557422 8.563409 6.027480 4.878976 4.871112 25 C 3.983282 9.791735 7.034749 6.335241 6.302352 26 C 4.662695 10.858484 8.382769 7.271430 7.204827 27 C 6.038254 12.035523 9.398715 8.609341 8.534526 28 C 6.742911 12.248044 9.257795 9.101989 9.044016 29 C 6.300936 11.319603 8.061169 8.380898 8.351027 30 C 4.997655 10.063872 6.858329 7.001795 6.988536 31 C 8.164960 13.557417 10.503126 10.525013 10.459192 32 H 8.267717 5.377582 5.230337 5.589801 6.057715 33 H 5.022006 5.672088 5.466395 2.678216 3.331080 34 H 4.755607 2.554570 4.517278 2.435830 1.978158 35 H 8.062646 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103328 2.176103 3.367521 3.652130 37 H 2.407666 9.193583 7.622200 5.176936 5.088247 38 H 4.369172 10.884706 8.760429 7.109262 7.028634 39 H 6.719699 12.885055 10.419445 9.386714 9.295432 40 H 7.134816 11.680322 8.199577 9.014190 8.996269 41 H 4.954691 9.399912 5.924758 6.578886 6.597055 42 H 4.880715 6.212798 2.330436 3.293185 4.059507 43 H 3.899189 6.636991 3.885086 2.490560 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961774 6.874577 6.015461 0.000000 10 N 15.518760 14.279686 13.503660 7.582260 0.000000 11 C 1.357237 1.317083 2.077985 7.940087 15.437458 12 C 1.317841 2.204837 1.343961 6.781474 14.308887 13 C 3.585227 2.425917 1.439071 4.668411 12.091647 14 C 4.258275 3.350297 2.454870 3.766078 11.340365 15 C 4.259971 3.190856 2.854705 4.638493 12.036738 16 C 4.138706 3.715837 3.435680 5.582423 12.903688 17 C 4.758301 4.280018 4.388512 6.623828 13.701869 18 C 5.457830 4.463514 4.867102 6.864458 13.683717 19 C 5.530366 4.019481 4.467484 6.156773 12.909547 20 C 4.938457 3.329319 3.468719 5.041663 12.103385 21 C 5.697680 4.545095 3.747187 2.370522 9.902162 22 C 6.694362 5.791321 4.835842 1.340661 8.877948 23 C 8.450489 7.932159 6.804233 2.298064 7.752219 24 C 8.842346 7.968570 6.989953 1.332645 6.837375 25 C 10.262444 9.269794 8.351274 2.430962 5.370098 26 C 11.269241 10.438376 9.436145 3.704619 4.818498 27 C 12.583733 11.653977 10.700488 4.843757 3.498982 28 C 12.974712 11.826411 10.995218 5.043822 2.586985 29 C 12.117560 10.814564 10.085948 4.204693 3.500366 30 C 10.749770 9.497683 8.737525 2.823692 4.818168 31 C 14.377156 13.174346 12.375908 6.440304 1.158976 32 H 2.146073 2.093179 3.116517 8.865739 16.320040 33 H 2.146638 3.226606 2.126069 6.599998 14.041992 34 H 3.986620 4.119349 3.586010 5.788197 13.128234 35 H 6.246954 5.343551 5.862461 7.799062 14.376462 36 H 6.182182 4.674792 4.144178 2.545856 9.701792 37 H 9.183066 8.835873 7.652650 3.329590 7.685621 38 H 11.127272 10.504589 9.411486 4.059606 5.615660 39 H 13.387697 12.560106 11.556575 5.802917 3.480617 40 H 12.604441 11.153036 10.533914 4.841947 3.481945 41 H 10.143172 8.746767 8.094920 2.463339 5.634117 42 H 4.202122 2.490420 2.046795 4.746054 11.935388 43 H 4.000006 3.233961 2.078026 4.609268 11.868569 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513405 0.000000 14 C 4.249275 3.197754 1.546399 0.000000 15 C 3.984045 3.592354 2.540081 1.555157 0.000000 16 C 4.081722 3.709263 3.552287 2.553961 1.394116 17 C 4.485629 4.663093 4.678778 3.815436 2.384124 18 C 4.847798 5.426175 5.058393 4.340417 2.785649 19 C 4.741969 5.335279 4.410792 3.855618 2.433616 20 C 4.282415 4.464680 3.141439 2.575060 1.390604 21 C 5.592755 4.603355 2.497443 1.472522 2.425417 22 C 6.770790 5.501939 3.562969 2.556026 3.608962 23 C 8.786021 7.184753 5.606677 4.706807 5.825927 24 C 8.968065 7.606340 5.666946 4.772798 5.748171 25 C 10.324672 9.031851 6.987479 6.140734 7.022876 26 C 11.442096 10.006136 8.098175 7.267252 8.223390 27 C 12.700826 11.326673 9.333778 8.525222 9.418224 28 C 12.948108 11.755967 9.596197 8.809801 9.573116 29 C 11.978225 10.945864 8.685504 7.912894 8.569992 30 C 10.639238 9.576087 7.346310 6.542736 7.242263 31 C 14.317995 13.163546 10.968468 10.203217 10.926069 32 H 1.077335 3.125969 4.441443 5.199538 4.728757 33 H 3.142880 1.075933 2.840743 3.308824 3.995762 34 H 4.282108 3.495290 3.790393 2.785244 2.174722 35 H 5.598797 6.358746 6.126812 5.422442 3.867315 36 H 5.844245 5.198172 2.903765 2.187073 2.666865 37 H 9.624071 7.911684 6.513328 5.650286 6.786142 38 H 11.426908 9.846762 8.134410 7.308619 8.355198 39 H 13.573578 12.114438 10.208683 9.407721 10.344256 40 H 12.357055 11.479113 9.141006 8.408388 8.944439 41 H 9.923930 9.025083 6.717539 5.936740 6.512920 42 H 3.739528 3.331358 1.083224 2.176254 2.843718 43 H 4.119797 2.786502 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550701 4.677724 4.974498 4.273515 2.991214 22 C 4.497208 5.667524 6.084629 5.491584 4.283300 23 C 6.433442 7.632059 8.226972 7.791534 6.642429 24 C 6.547990 7.637592 8.002283 7.396740 6.291632 25 C 7.853328 8.855826 9.102852 8.433910 7.407381 26 C 8.964062 10.004493 10.345958 9.747401 8.710714 27 C 10.189024 11.167646 11.419632 10.775157 9.795614 28 C 10.430971 11.308460 11.391154 10.650536 9.754427 29 C 9.500123 10.312219 10.280147 9.467317 8.615189 30 C 8.177343 9.045248 9.079724 8.286942 7.365948 31 C 11.789932 12.620289 12.642741 11.881118 11.038009 32 H 4.729231 4.848760 5.041812 5.011855 4.815539 33 H 4.036451 5.143751 6.065116 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948715 4.855135 4.842915 3.902198 2.688039 37 H 7.290108 8.496604 9.169820 8.804044 7.668148 38 H 8.999338 10.108050 10.586692 10.078840 8.998270 39 H 11.063549 12.066938 12.379515 11.778159 10.786643 40 H 9.919664 10.634340 10.463423 9.584564 8.825388 41 H 7.519224 8.317568 8.238584 7.371696 6.491846 42 H 4.060300 5.003694 5.087463 4.185639 2.943758 43 H 4.395974 5.619329 6.096597 5.470390 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515219 2.218117 1.404084 0.000000 25 C 4.792430 3.598290 2.551851 1.467539 0.000000 26 C 6.004183 4.716137 3.012333 2.499826 1.397100 27 C 7.200495 5.971301 4.393825 3.765318 2.413226 28 C 7.394432 6.315386 5.204328 4.250430 2.783114 29 C 6.455590 5.537947 4.960783 3.745437 2.413816 30 C 5.092608 4.157581 3.789335 2.470634 1.398124 31 C 8.773062 7.727935 6.606961 5.678414 4.211122 32 H 6.503655 7.732524 9.807536 9.938760 11.272442 33 H 4.631632 5.287280 6.662886 7.261680 8.710593 34 H 3.879963 4.602658 6.243937 6.587553 7.955467 35 H 6.012227 7.084224 9.178117 8.922902 9.965448 36 H 1.080704 2.083065 4.441432 3.854082 4.912416 37 H 4.818310 3.473108 1.077488 2.232655 2.933939 38 H 6.183201 4.826875 2.704195 2.736411 2.159554 39 H 8.131419 6.855860 5.044655 4.638417 3.393148 40 H 6.937088 6.179305 5.903196 4.610612 3.394477 41 H 4.466050 3.771739 4.062185 2.659465 2.142663 42 H 2.683857 3.863078 6.046913 5.865854 7.061315 43 H 2.811377 3.521798 5.224719 5.426348 6.748060 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785012 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423542 13.663370 13.857824 12.841807 11.519261 33 H 9.571748 10.922378 11.468965 10.768538 9.397751 34 H 8.950836 10.230284 10.611991 9.794540 8.452746 35 H 11.205010 12.235126 12.155550 11.027889 9.879937 36 H 6.234443 7.305035 7.293898 6.206731 4.909731 37 H 2.874396 4.204699 5.250119 5.291922 4.306349 38 H 1.080104 2.124024 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387705 3.864593 3.385219 2.139423 1.079656 42 H 8.256122 9.406250 9.520423 8.510171 7.224774 43 H 7.745644 8.999783 9.366549 8.566498 7.241146 31 32 33 34 35 31 C 0.000000 32 H 15.211904 0.000000 33 H 12.888577 4.154640 0.000000 34 H 11.997299 5.009410 3.572258 0.000000 35 H 13.365372 5.625236 7.019790 4.248423 0.000000 36 H 8.610298 6.655276 5.400994 4.512644 5.829790 37 H 6.580149 10.663072 7.284530 6.992189 10.106245 38 H 4.566831 12.441882 9.307503 8.857415 11.472501 39 H 2.665477 14.556793 11.644488 11.036641 13.196232 40 H 2.667042 13.167228 11.389154 10.313667 11.154590 41 H 4.582822 10.756399 8.957248 7.908368 9.025066 42 H 10.843718 4.579111 3.826537 4.525509 6.120841 43 H 10.742684 5.144391 2.779158 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585175 2.201494 0.000000 39 H 8.301861 4.644658 2.446030 0.000000 40 H 6.531417 6.313601 4.946140 4.292323 0.000000 41 H 4.104423 4.788723 4.288762 4.944385 2.472119 42 H 2.671296 7.015217 8.421361 10.333236 8.852918 43 H 3.371087 6.043243 7.693423 9.814071 9.103028 41 42 43 41 H 0.000000 42 H 6.493605 0.000000 43 H 6.735233 1.779717 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): 0.3356619 0.0584122 0.0556087 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 2821.9892756122 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 = 2821.9540854877 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1532. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2193 416. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2122 424. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.52D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001183 -0.000000247 -0.000000584 2 9 -0.000001737 0.000002895 0.000000628 3 9 0.000001004 -0.000000041 0.000000367 4 8 -0.000001605 0.000000066 -0.000000588 5 1 -0.000001770 0.000000709 -0.000000371 6 7 -0.000002405 -0.000000428 -0.000001125 7 7 -0.000000822 -0.000000633 -0.000000607 8 7 -0.000001228 -0.000000802 -0.000000839 9 7 0.000000638 -0.000000280 0.000000104 10 7 0.000003636 -0.000000760 0.000001057 11 6 -0.000001633 -0.000000426 -0.000000807 12 6 -0.000002201 -0.000000644 -0.000001114 13 6 -0.000000646 -0.000000957 -0.000000663 14 6 -0.000000692 -0.000000092 -0.000000272 15 6 -0.000000511 0.000000799 0.000000134 16 6 -0.000001244 0.000001481 0.000000177 17 6 -0.000001029 0.000002192 0.000000586 18 6 -0.000000133 0.000002213 0.000000944 19 6 0.000000580 0.000001392 0.000000896 20 6 0.000000388 0.000000818 0.000000477 21 6 0.000000033 -0.000000178 -0.000000084 22 6 -0.000000107 -0.000000211 -0.000000157 23 6 -0.000000673 -0.000000377 -0.000000395 24 6 0.000000330 -0.000000390 -0.000000020 25 6 0.000001051 -0.000000465 0.000000198 26 6 0.000000778 -0.000000602 0.000000029 27 6 0.000001453 -0.000000667 0.000000248 28 6 0.000002387 -0.000000622 0.000000624 29 6 0.000002641 -0.000000488 0.000000811 30 6 0.000001980 -0.000000407 0.000000585 31 6 0.000003071 -0.000000695 0.000000867 32 1 -0.000001534 -0.000000279 -0.000000718 33 1 -0.000002638 -0.000000716 -0.000001332 34 1 -0.000001932 0.000001508 -0.000000068 35 1 -0.000000033 0.000002821 0.000001246 36 1 0.000000768 -0.000000195 0.000000204 37 1 -0.000001025 -0.000000437 -0.000000571 38 1 0.000000062 -0.000000666 -0.000000286 39 1 0.000001237 -0.000000788 0.000000123 40 1 0.000003382 -0.000000437 0.000001106 41 1 0.000002179 -0.000000298 0.000000701 42 1 0.000000073 -0.000001176 -0.000000500 43 1 -0.000000888 -0.000001490 -0.000001014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003636 RMS 0.000001160 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 0.000000015 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= -2.27D-12 DEPred=-5.73D-12 R= 3.97D-01 Trust test= 3.97D-01 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00089 0.00346 0.00512 0.00618 0.00961 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01973 0.02088 0.02119 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02326 0.02383 0.02478 0.02504 0.02517 Eigenvalues --- 0.02724 0.02939 0.03939 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07141 0.07338 Eigenvalues --- 0.07947 0.08365 0.09125 0.11870 0.12707 Eigenvalues --- 0.14211 0.15808 0.15870 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16099 Eigenvalues --- 0.16142 0.16756 0.20178 0.21427 0.22088 Eigenvalues --- 0.22718 0.23006 0.23188 0.23739 0.23818 Eigenvalues --- 0.24025 0.24399 0.24804 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33117 0.34248 0.34730 Eigenvalues --- 0.34949 0.35365 0.35519 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38014 0.40979 Eigenvalues --- 0.41089 0.41391 0.42084 0.42497 0.42970 Eigenvalues --- 0.44026 0.45216 0.45580 0.46210 0.46382 Eigenvalues --- 0.46631 0.47178 0.47474 0.47844 0.49753 Eigenvalues --- 0.50297 0.52079 0.52447 0.52611 0.53458 Eigenvalues --- 0.53977 0.54752 0.55082 0.57035 0.57640 Eigenvalues --- 0.60902 0.67164 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-5.30596423D-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= 8.93653451D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003774 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 3.33857 0.00000 0.00000 0.00000 0.00000 3.33857 R2 3.16845 0.00000 0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 -0.00000 0.00000 0.00000 0.00000 2.54961 R4 2.60348 -0.00000 0.00000 -0.00000 -0.00000 2.60348 R5 1.82366 0.00000 0.00000 0.00000 0.00000 1.82366 R6 2.66043 -0.00000 0.00000 0.00000 0.00000 2.66043 R7 2.56481 0.00000 0.00000 -0.00000 -0.00000 2.56481 R8 2.49036 0.00000 0.00000 0.00000 0.00000 2.49036 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48893 0.00000 0.00000 0.00000 0.00000 2.48893 R11 2.53972 -0.00000 0.00000 -0.00000 -0.00000 2.53972 R12 2.71945 0.00000 0.00000 0.00000 0.00000 2.71945 R13 2.53348 0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.51833 0.00000 0.00000 -0.00000 -0.00000 2.51833 R15 2.19015 0.00000 0.00000 -0.00000 -0.00000 2.19015 R16 2.03587 0.00000 0.00000 0.00000 0.00000 2.03587 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92227 -0.00000 0.00000 0.00000 0.00000 2.92227 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05588 -0.00000 0.00000 0.00000 0.00000 2.05588 R21 2.93882 0.00000 0.00000 0.00000 0.00000 2.93882 R22 2.78266 -0.00000 0.00000 -0.00000 -0.00000 2.78266 R23 2.63450 0.00000 0.00000 -0.00000 -0.00000 2.63450 R24 2.62786 -0.00000 0.00000 -0.00000 -0.00000 2.62786 R25 2.61310 -0.00000 0.00000 0.00000 0.00000 2.61310 R26 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R27 2.63003 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R28 2.61775 -0.00000 0.00000 -0.00000 -0.00000 2.61775 R29 2.05252 0.00000 0.00000 0.00000 0.00000 2.05252 R30 2.58171 -0.00000 0.00000 -0.00000 -0.00000 2.58171 R31 2.60113 0.00000 0.00000 -0.00000 -0.00000 2.60113 R32 2.04223 0.00000 0.00000 -0.00000 -0.00000 2.04223 R33 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R34 2.03616 0.00000 0.00000 0.00000 0.00000 2.03616 R35 2.77325 -0.00000 0.00000 -0.00000 -0.00000 2.77325 R36 2.64014 -0.00000 0.00000 -0.00000 -0.00000 2.64014 R37 2.64207 -0.00000 0.00000 -0.00000 -0.00000 2.64207 R38 2.61230 -0.00000 0.00000 0.00000 0.00000 2.61230 R39 2.04110 0.00000 0.00000 0.00000 0.00000 2.04110 R40 2.64058 -0.00000 0.00000 0.00000 0.00000 2.64058 R41 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R42 2.64229 -0.00000 0.00000 -0.00000 -0.00000 2.64229 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61004 -0.00000 0.00000 0.00000 0.00000 2.61004 R45 2.04086 -0.00000 0.00000 0.00000 0.00000 2.04086 R46 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 A1 1.55281 0.00000 0.00000 -0.00000 -0.00000 1.55281 A2 1.90712 -0.00000 0.00000 -0.00000 -0.00000 1.90712 A3 1.78887 0.00000 0.00000 0.00000 0.00000 1.78887 A4 1.78510 -0.00000 0.00000 -0.00000 -0.00000 1.78510 A5 1.91589 0.00000 0.00000 0.00000 0.00000 1.91589 A6 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A7 2.25339 -0.00000 0.00000 -0.00000 -0.00000 2.25339 A8 1.95723 0.00000 0.00000 -0.00000 -0.00000 1.95723 A9 2.01034 0.00000 0.00000 0.00000 0.00000 2.01034 A10 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A11 2.12192 0.00000 0.00000 0.00000 0.00000 2.12192 A12 1.92446 -0.00000 0.00000 -0.00000 -0.00000 1.92446 A13 2.21970 0.00000 0.00000 0.00000 0.00000 2.21970 A14 2.13902 0.00000 0.00000 -0.00000 -0.00000 2.13902 A15 1.92989 -0.00000 0.00000 0.00000 0.00000 1.92989 A16 1.87877 0.00000 0.00000 -0.00000 -0.00000 1.87877 A17 1.91740 -0.00000 0.00000 -0.00000 -0.00000 1.91740 A18 1.92798 0.00000 0.00000 -0.00000 -0.00000 1.92798 A19 1.88826 0.00000 0.00000 0.00000 0.00000 1.88826 A20 1.92181 0.00000 0.00000 0.00000 0.00000 1.92181 A21 1.83125 -0.00000 0.00000 0.00000 0.00000 1.83125 A22 1.95281 0.00000 0.00000 0.00000 0.00000 1.95281 A23 1.95658 0.00000 0.00000 -0.00000 -0.00000 1.95658 A24 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A25 1.94803 -0.00000 0.00000 -0.00000 -0.00000 1.94803 A26 1.85764 -0.00000 0.00000 0.00000 0.00000 1.85764 A27 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A28 2.12566 -0.00000 0.00000 -0.00000 -0.00000 2.12566 A29 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 A30 2.06487 -0.00000 0.00000 0.00000 0.00000 2.06487 A31 2.13967 0.00000 0.00000 -0.00000 -0.00000 2.13967 A32 2.07712 0.00000 0.00000 -0.00000 -0.00000 2.07712 A33 2.06157 0.00000 0.00000 -0.00000 -0.00000 2.06157 A34 2.08879 -0.00000 0.00000 -0.00000 -0.00000 2.08879 A35 2.13195 -0.00000 0.00000 0.00000 0.00000 2.13195 A36 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A37 2.05453 0.00000 0.00000 0.00000 0.00000 2.05453 A38 2.14004 0.00000 0.00000 0.00000 0.00000 2.14004 A39 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 A40 2.03362 -0.00000 0.00000 0.00000 0.00000 2.03362 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.16342 -0.00000 0.00000 -0.00000 -0.00000 2.16342 A43 2.22609 0.00000 0.00000 0.00000 0.00000 2.22609 A44 2.04278 -0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01429 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2.09488 A64 2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A65 2.09150 -0.00000 0.00000 -0.00000 -0.00000 2.09150 A66 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A67 2.08761 -0.00000 0.00000 -0.00000 -0.00000 2.08761 A68 2.09416 -0.00000 0.00000 0.00000 0.00000 2.09416 A69 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A70 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A71 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A72 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A73 3.14200 -0.00000 0.00000 0.00000 0.00000 3.14200 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00594 -0.00000 0.00000 -0.00000 -0.00000 -0.00594 D2 3.08046 -0.00000 0.00000 -0.00000 -0.00000 3.08046 D3 0.00231 0.00000 0.00000 -0.00000 -0.00000 0.00231 D4 3.13793 0.00000 0.00000 -0.00001 -0.00001 3.13792 D5 -2.84932 0.00000 0.00000 0.00000 0.00000 -2.84931 D6 -0.76889 -0.00000 0.00000 0.00000 0.00000 -0.76889 D7 1.31659 0.00000 0.00000 0.00000 0.00000 1.31659 D8 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D9 3.13666 -0.00000 0.00000 -0.00000 -0.00000 3.13666 D10 -0.01124 -0.00000 0.00000 -0.00000 -0.00000 -0.01124 D11 3.13337 -0.00000 0.00000 -0.00000 -0.00000 3.13337 D12 -0.01275 0.00000 0.00000 0.00000 0.00000 -0.01275 D13 -3.04142 0.00000 0.00000 -0.00000 -0.00000 -3.04142 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00595 D15 -3.12773 0.00000 0.00000 0.00000 0.00000 -3.12773 D16 0.01588 0.00000 0.00000 0.00000 0.00000 0.01589 D17 -3.12856 -0.00000 0.00000 0.00000 0.00000 -3.12856 D18 3.03232 0.00000 0.00000 0.00000 0.00000 3.03233 D19 -0.11212 0.00000 0.00000 0.00000 0.00000 -0.11212 D20 1.76021 0.00000 0.00000 0.00000 0.00000 1.76021 D21 -0.34729 0.00000 0.00000 0.00000 0.00000 -0.34728 D22 -2.43999 0.00000 0.00000 0.00000 0.00000 -2.43999 D23 -1.24429 0.00000 0.00000 0.00000 0.00000 -1.24429 D24 2.93140 0.00000 0.00000 0.00000 0.00000 2.93140 D25 0.83869 0.00000 0.00000 0.00000 0.00000 0.83870 D26 0.00804 0.00000 0.00000 0.00000 0.00000 0.00804 D27 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D45 0.10710 0.00000 0.00000 0.00000 0.00000 0.10711 D46 -3.02571 0.00000 0.00000 0.00000 0.00000 -3.02570 D47 -1.94156 0.00000 0.00000 0.00000 0.00000 -1.94156 D48 1.20882 0.00000 0.00000 0.00000 0.00000 1.20882 D49 2.24751 0.00000 0.00000 0.00000 0.00000 2.24751 D50 -0.88530 0.00000 0.00000 0.00000 0.00000 -0.88530 D51 -3.08673 0.00000 0.00000 0.00000 0.00000 -3.08673 D52 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D53 -0.02846 0.00000 0.00000 -0.00000 -0.00000 -0.02846 D54 3.05321 -0.00000 0.00000 -0.00000 -0.00000 3.05321 D55 0.03888 -0.00000 0.00000 -0.00000 -0.00000 0.03888 D56 3.13427 -0.00000 0.00000 -0.00000 -0.00000 3.13427 D57 -3.01772 -0.00000 0.00000 -0.00000 -0.00000 -3.01772 D58 0.07767 0.00000 0.00000 -0.00000 -0.00000 0.07767 D59 3.13592 -0.00000 0.00000 -0.00000 -0.00000 3.13592 D60 -0.05089 -0.00000 0.00000 0.00000 0.00000 -0.05089 D61 0.05206 0.00000 0.00000 -0.00000 -0.00000 0.05206 D62 -3.13475 0.00000 0.00000 0.00000 0.00000 -3.13475 D63 -3.10158 0.00000 0.00000 0.00000 0.00000 -3.10158 D64 0.08206 0.00000 0.00000 -0.00000 -0.00000 0.08206 D65 0.08592 0.00000 0.00000 -0.00000 -0.00000 0.08592 D66 -3.01363 -0.00000 0.00000 -0.00000 -0.00000 -3.01363 D67 -0.03782 0.00000 0.00000 0.00000 0.00000 -0.03782 D68 3.05958 0.00000 0.00000 0.00000 0.00000 3.05958 D69 3.05048 -0.00000 0.00000 0.00000 0.00000 3.05048 D70 -0.04363 -0.00000 0.00000 0.00000 0.00000 -0.04363 D71 0.08518 0.00000 0.00000 -0.00000 -0.00000 0.08517 D72 -3.11610 -0.00000 0.00000 -0.00000 -0.00000 -3.11610 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01683 0.00000 0.00000 -0.00000 -0.00000 0.01683 D75 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D76 3.13365 0.00000 0.00000 -0.00000 -0.00000 3.13365 D77 -3.13333 -0.00000 0.00000 0.00001 0.00001 -3.13332 D78 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D79 -3.08876 0.00000 0.00000 0.00006 0.00006 -3.08870 D80 0.05389 0.00000 0.00000 0.00006 0.00006 0.05395 D81 0.06307 0.00000 0.00000 0.00006 0.00006 0.06313 D82 -3.07747 0.00000 0.00000 0.00006 0.00006 -3.07741 D83 -3.13849 -0.00000 0.00000 -0.00000 -0.00000 -3.13849 D84 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D85 0.00205 -0.00000 0.00000 0.00000 0.00000 0.00205 D86 -3.13503 0.00000 0.00000 0.00001 0.00001 -3.13503 D87 3.13865 -0.00000 0.00000 0.00000 0.00000 3.13865 D88 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D89 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D90 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D91 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13654 D94 -0.00379 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D97 3.13939 -0.00000 0.00000 -0.00000 -0.00000 3.13939 D98 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D106 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000233 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-7.410642D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232975 5.345029 7.761929 2 9 0 -0.190502 7.364972 1.404110 3 9 0 2.984928 10.101590 4.850510 4 8 0 2.750443 5.900376 5.089307 5 1 0 1.807503 5.708608 5.015873 6 7 0 4.881588 6.221699 1.538584 7 7 0 4.823731 8.230820 2.567280 8 7 0 4.701905 7.230218 3.467407 9 7 0 1.897485 7.717779 8.766771 10 7 0 -0.126112 9.166917 15.928875 11 6 0 4.932432 7.573711 1.431015 12 6 0 4.726894 6.044472 2.835258 13 6 0 4.432864 7.515259 4.852071 14 6 0 2.936206 7.293471 5.171723 15 6 0 2.054725 8.057735 4.143422 16 6 0 1.276309 7.346441 3.231452 17 6 0 0.556286 8.057457 2.289041 18 6 0 0.540338 9.448899 2.264290 19 6 0 1.343773 10.158571 3.141662 20 6 0 2.091778 9.443504 4.033641 21 6 0 2.580963 7.822246 6.499323 22 6 0 2.227443 7.106036 7.620354 23 6 0 1.797218 5.503446 9.373217 24 6 0 1.660095 6.849270 9.749258 25 6 0 1.279787 7.324117 11.084756 26 6 0 1.086492 6.437883 12.147355 27 6 0 0.724825 6.907750 13.396101 28 6 0 0.552452 8.280025 13.595323 29 6 0 0.745384 9.175289 12.538744 30 6 0 1.106484 8.695441 11.294960 31 6 0 0.178052 8.769361 14.883572 32 1 0 5.059821 8.087023 0.492435 33 1 0 4.632975 5.108143 3.356890 34 1 0 1.257843 6.267796 3.199752 35 1 0 -0.142532 9.934040 1.572884 36 1 0 2.587619 8.896363 6.618275 37 1 0 1.651070 4.629206 9.985855 38 1 0 1.220134 5.374663 12.011979 39 1 0 0.576812 6.220016 14.215290 40 1 0 0.611280 10.235028 12.697880 41 1 0 1.257276 9.376954 10.471275 42 1 0 4.710498 8.546186 5.035056 43 1 0 5.017460 6.852198 5.486248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097554 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802506 4.447516 4.551040 0.965040 0.000000 6 N 6.820098 5.201082 5.442401 4.153633 4.669561 7 N 6.482606 5.219692 3.477659 4.011248 4.631931 8 N 5.300234 5.311403 3.620188 2.864829 3.618094 9 N 2.598499 7.661132 4.711920 4.189777 4.256066 10 N 9.320467 14.636255 11.544798 11.680800 11.610012 11 C 7.234263 5.127255 4.677167 4.576486 5.108326 12 C 5.566052 5.288921 4.853441 3.001309 3.659334 13 C 4.244606 5.769448 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407841 1.951935 15 C 4.525941 3.608988 2.354272 2.456200 2.518072 16 C 5.044411 2.343300 3.623751 2.777733 2.479682 17 C 6.334118 1.349196 4.078959 4.160386 3.810282 18 C 7.066173 2.369977 3.618088 5.045523 4.813179 19 C 6.731102 3.630053 2.369978 4.889199 4.850761 20 C 5.542343 4.055062 1.377704 3.755267 3.872343 21 C 2.802119 5.818188 2.842038 2.389656 2.695613 22 C 1.766697 6.674968 4.149598 2.851902 2.985377 23 C 1.676672 8.421578 6.558084 4.406595 4.362184 24 C 2.557422 8.563419 6.027479 4.878976 4.871116 25 C 3.983281 9.791748 7.034749 6.335241 6.302357 26 C 4.662693 10.858523 8.382765 7.271430 7.204841 27 C 6.038253 12.035561 9.398713 8.609342 8.534539 28 C 6.742910 12.248060 9.257796 9.101989 9.044020 29 C 6.300934 11.319594 8.061175 8.380897 8.351022 30 C 4.997654 10.063858 6.858334 7.001795 6.988529 31 C 8.164958 13.557434 10.503129 10.525013 10.459197 32 H 8.267717 5.377583 5.230342 5.589802 6.057716 33 H 5.022001 5.672086 5.466395 2.678214 3.331077 34 H 4.755612 2.554570 4.517278 2.435830 1.978159 35 H 8.062651 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103329 2.176102 3.367520 3.652130 37 H 2.407667 9.193593 7.622200 5.176937 5.088251 38 H 4.369170 10.884765 8.760421 7.109262 7.028657 39 H 6.719698 12.885109 10.419441 9.386715 9.295452 40 H 7.134815 11.680296 8.199587 9.014189 8.996258 41 H 4.954690 9.399873 5.924768 6.578884 6.597039 42 H 4.880713 6.212796 2.330436 3.293185 4.059507 43 H 3.899185 6.636991 3.885086 2.490561 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961772 6.874577 6.015459 0.000000 10 N 15.518758 14.279686 13.503656 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781471 14.308883 13 C 3.585227 2.425917 1.439071 4.668408 12.091642 14 C 4.258276 3.350298 2.454870 3.766078 11.340366 15 C 4.259973 3.190858 2.854705 4.638497 12.036745 16 C 4.138706 3.715838 3.435679 5.582428 12.903699 17 C 4.758302 4.280019 4.388511 6.623834 13.701885 18 C 5.457832 4.463516 4.867101 6.864465 13.683733 19 C 5.530368 4.019484 4.467484 6.156778 12.909560 20 C 4.938459 3.329322 3.468720 5.041666 12.103394 21 C 5.697681 4.545096 3.747187 2.370522 9.902164 22 C 6.694361 5.791322 4.835841 1.340661 8.877948 23 C 8.450486 7.932157 6.804230 2.298064 7.752216 24 C 8.842344 7.968568 6.989949 1.332645 6.837374 25 C 10.262442 9.269792 8.351270 2.430962 5.370098 26 C 11.269229 10.438362 9.436128 3.704618 4.818498 27 C 12.583722 11.653965 10.700473 4.843756 3.498982 28 C 12.974710 11.826410 10.995214 5.043823 2.586985 29 C 12.117566 10.814575 10.085957 4.204695 3.500366 30 C 10.749777 9.497694 8.737536 2.823694 4.818168 31 C 14.377153 13.174346 12.375905 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865740 16.320041 33 H 2.146638 3.226606 2.126069 6.599994 14.041986 34 H 3.986619 4.119349 3.586008 5.788203 13.128245 35 H 6.246955 5.343552 5.862461 7.799070 14.376482 36 H 6.182183 4.674794 4.144178 2.545855 9.701794 37 H 9.183064 8.835873 7.652648 3.329589 7.685615 38 H 11.127251 10.504564 9.411457 4.059602 5.615661 39 H 13.387681 12.560087 11.556552 5.802916 3.480617 40 H 12.604453 11.153055 10.533932 4.841950 3.481944 41 H 10.143187 8.746791 8.094943 2.463344 5.634118 42 H 4.202122 2.490420 2.046795 4.746051 11.935384 43 H 4.000006 3.233960 2.078026 4.609263 11.868560 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249277 3.197754 1.546399 0.000000 15 C 3.984047 3.592354 2.540080 1.555157 0.000000 16 C 4.081723 3.709262 3.552287 2.553961 1.394116 17 C 4.485630 4.663093 4.678778 3.815436 2.384124 18 C 4.847800 5.426175 5.058392 4.340417 2.785649 19 C 4.741972 5.335279 4.410791 3.855618 2.433616 20 C 4.282418 4.464681 3.141439 2.575060 1.390604 21 C 5.592756 4.603354 2.497442 1.472522 2.425418 22 C 6.770790 5.501937 3.562967 2.556026 3.608964 23 C 8.786019 7.184749 5.606673 4.706807 5.825930 24 C 8.968064 7.606336 5.666942 4.772798 5.748175 25 C 10.324671 9.031846 6.987474 6.140734 7.022880 26 C 11.442085 10.006120 8.098155 7.267249 8.223402 27 C 12.700817 11.326659 9.333759 8.525220 9.418236 28 C 12.948108 11.755962 9.596193 8.809801 9.573123 29 C 11.978233 10.945870 8.685514 7.912897 8.569991 30 C 10.639247 9.576093 7.346323 6.542739 7.242261 31 C 14.317995 13.163542 10.968464 10.203218 10.926076 32 H 1.077335 3.125969 4.441443 5.199539 4.728759 33 H 3.142880 1.075933 2.840743 3.308822 3.995760 34 H 4.282108 3.495288 3.790393 2.785244 2.174722 35 H 5.598799 6.358745 6.126811 5.422442 3.867315 36 H 5.844247 5.198172 2.903765 2.187073 2.666865 37 H 9.624070 7.911681 6.513326 5.650287 6.786146 38 H 11.426887 9.846736 8.134375 7.308613 8.355214 39 H 13.573563 12.114418 10.208656 9.407717 10.344272 40 H 12.357071 11.479126 9.141026 8.408393 8.944434 41 H 9.923948 9.025100 6.717567 5.936746 6.512909 42 H 3.739528 3.331359 1.083224 2.176254 2.843717 43 H 4.119796 2.786503 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550703 4.677725 4.974500 4.273516 2.991215 22 C 4.497212 5.667528 6.084633 5.491587 4.283302 23 C 6.433448 7.632067 8.226980 7.791539 6.642432 24 C 6.547997 7.637601 8.002291 7.396746 6.291636 25 C 7.853337 8.855837 9.102863 8.433918 7.407386 26 C 8.964086 10.004524 10.345988 9.747421 8.710724 27 C 10.189047 11.167677 11.419662 10.775177 9.795625 28 C 10.430981 11.308473 11.391169 10.650547 9.754434 29 C 9.500119 10.312213 10.280142 9.467315 8.615190 30 C 8.177335 9.045238 9.079715 8.286937 7.365946 31 C 11.789943 12.620304 12.642756 11.881130 11.038017 32 H 4.729233 4.848763 5.041815 5.011859 4.815543 33 H 4.036449 5.143749 6.065115 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948716 4.855136 4.842916 3.902199 2.688040 37 H 7.290114 8.496611 9.169827 8.804049 7.668151 38 H 8.999373 10.108096 10.586735 10.078868 8.998284 39 H 11.063581 12.066981 12.379557 11.778187 10.786658 40 H 9.919650 10.634320 10.463404 9.584555 8.825385 41 H 7.519200 8.317536 8.238554 7.371677 6.491837 42 H 4.060299 5.003692 5.087462 4.185638 2.943757 43 H 4.395974 5.619329 6.096596 5.470389 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792431 3.598290 2.551850 1.467538 0.000000 26 C 6.004180 4.716135 3.012332 2.499826 1.397100 27 C 7.200493 5.971300 4.393824 3.765317 2.413226 28 C 7.394433 6.315386 5.204326 4.250429 2.783114 29 C 6.455593 5.537948 4.960781 3.745437 2.413816 30 C 5.092612 4.157582 3.789333 2.470633 1.398124 31 C 8.773063 7.727935 6.606958 5.678413 4.211122 32 H 6.503656 7.732524 9.807535 9.938760 11.272442 33 H 4.631630 5.287276 6.662881 7.261674 8.710587 34 H 3.879965 4.602662 6.243944 6.587560 7.955476 35 H 6.012229 7.084228 9.178126 8.922912 9.965461 36 H 1.080704 2.083065 4.441432 3.854081 4.912416 37 H 4.818310 3.473109 1.077488 2.232654 2.933935 38 H 6.183194 4.826871 2.704195 2.736409 2.159553 39 H 8.131415 6.855858 5.044654 4.638416 3.393148 40 H 6.937094 6.179307 5.903193 4.610612 3.394477 41 H 4.466057 3.771742 4.062182 2.659465 2.142663 42 H 2.683857 3.863077 6.046909 5.865849 7.061310 43 H 2.811376 3.521794 5.224712 5.426340 6.748051 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423533 13.663362 13.857824 12.841817 11.519271 33 H 9.571731 10.922362 11.468959 10.768542 9.397756 34 H 8.950860 10.230307 10.612000 9.794535 8.452738 35 H 11.205046 12.235163 12.155567 11.027883 9.879926 36 H 6.234439 7.305033 7.293900 6.206737 4.909737 37 H 2.874394 4.204696 5.250114 5.291916 4.306344 38 H 1.080104 2.124025 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256098 9.406229 9.520418 8.510185 7.224791 43 H 7.745612 8.999754 9.366541 8.566510 7.241161 31 32 33 34 35 31 C 0.000000 32 H 15.211905 0.000000 33 H 12.888570 4.154640 0.000000 34 H 11.997309 5.009410 3.572254 0.000000 35 H 13.365391 5.625240 7.019789 4.248423 0.000000 36 H 8.610300 6.655278 5.400993 4.512645 5.829792 37 H 6.580144 10.663072 7.284526 6.992196 10.106253 38 H 4.566832 12.441864 9.307474 8.857452 11.472554 39 H 2.665477 14.556780 11.644466 11.036674 13.196283 40 H 2.667042 13.167244 11.389165 10.313652 11.154567 41 H 4.582822 10.756417 8.957263 7.908344 9.025030 42 H 10.843714 4.579111 3.826538 4.525508 6.120839 43 H 10.742675 5.144391 2.779159 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585167 2.201497 0.000000 39 H 8.301856 4.644656 2.446031 0.000000 40 H 6.531427 6.313594 4.946141 4.292323 0.000000 41 H 4.104435 4.788717 4.288762 4.944385 2.472119 42 H 2.671296 7.015215 8.421321 10.333205 8.852946 43 H 3.371086 6.043239 7.693371 9.814030 9.103054 41 42 43 41 H 0.000000 42 H 6.493642 0.000000 43 H 6.735270 1.779717 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): 0.3356622 0.0584122 0.0556086 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 2821.9890681314 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 = 2821.9538780094 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= -0.000057 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1081. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1675 173. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1081. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2959 850. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.59D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001228 -0.000000267 -0.000000571 2 9 -0.000001743 0.000002885 0.000000625 3 9 0.000001057 0.000000005 0.000000410 4 8 -0.000001635 0.000000081 -0.000000592 5 1 -0.000001760 0.000000691 -0.000000355 6 7 -0.000002482 -0.000000419 -0.000001130 7 7 -0.000000866 -0.000000651 -0.000000616 8 7 -0.000001231 -0.000000769 -0.000000809 9 7 0.000000603 -0.000000301 0.000000116 10 7 0.000003633 -0.000000761 0.000001052 11 6 -0.000001557 -0.000000434 -0.000000805 12 6 -0.000002154 -0.000000647 -0.000001141 13 6 -0.000000642 -0.000000957 -0.000000691 14 6 -0.000000697 -0.000000039 -0.000000329 15 6 -0.000000483 0.000000706 0.000000167 16 6 -0.000001200 0.000001495 0.000000218 17 6 -0.000001043 0.000002185 0.000000578 18 6 -0.000000155 0.000002192 0.000000921 19 6 0.000000555 0.000001549 0.000000851 20 6 0.000000340 0.000000699 0.000000485 21 6 0.000000030 -0.000000155 -0.000000038 22 6 -0.000000106 -0.000000226 -0.000000116 23 6 -0.000000591 -0.000000372 -0.000000431 24 6 0.000000361 -0.000000369 -0.000000060 25 6 0.000001024 -0.000000467 0.000000182 26 6 0.000000769 -0.000000606 0.000000021 27 6 0.000001424 -0.000000702 0.000000247 28 6 0.000002383 -0.000000618 0.000000650 29 6 0.000002677 -0.000000470 0.000000794 30 6 0.000001995 -0.000000407 0.000000576 31 6 0.000003075 -0.000000694 0.000000882 32 1 -0.000001541 -0.000000279 -0.000000713 33 1 -0.000002629 -0.000000713 -0.000001332 34 1 -0.000001927 0.000001506 -0.000000063 35 1 -0.000000026 0.000002813 0.000001257 36 1 0.000000753 -0.000000209 0.000000199 37 1 -0.000001020 -0.000000428 -0.000000605 38 1 0.000000029 -0.000000647 -0.000000266 39 1 0.000001226 -0.000000789 0.000000117 40 1 0.000003395 -0.000000430 0.000001110 41 1 0.000002199 -0.000000299 0.000000714 42 1 0.000000079 -0.000001187 -0.000000500 43 1 -0.000000890 -0.000001494 -0.000001006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003633 RMS 0.000001161 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 0.000000017 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= -1.36D-11 DEPred=-7.41D-12 R= 1.84D+00 Trust test= 1.84D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00089 0.00346 0.00512 0.00618 0.00961 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01973 0.02088 0.02119 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02326 0.02383 0.02478 0.02504 0.02517 Eigenvalues --- 0.02724 0.02939 0.03939 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07141 0.07338 Eigenvalues --- 0.07947 0.08365 0.09125 0.11870 0.12707 Eigenvalues --- 0.14211 0.15808 0.15870 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16099 Eigenvalues --- 0.16142 0.16756 0.20178 0.21427 0.22088 Eigenvalues --- 0.22718 0.23006 0.23188 0.23739 0.23818 Eigenvalues --- 0.24025 0.24399 0.24804 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33117 0.34248 0.34730 Eigenvalues --- 0.34949 0.35365 0.35519 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38014 0.40979 Eigenvalues --- 0.41089 0.41391 0.42084 0.42497 0.42970 Eigenvalues --- 0.44026 0.45216 0.45580 0.46210 0.46382 Eigenvalues --- 0.46631 0.47178 0.47474 0.47844 0.49753 Eigenvalues --- 0.50297 0.52079 0.52447 0.52611 0.53458 Eigenvalues --- 0.53977 0.54752 0.55082 0.57035 0.57640 Eigenvalues --- 0.60902 0.67164 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-6.75666211D-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= 8.93653451D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004247 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 3.33857 -0.00000 0.00000 -0.00000 -0.00000 3.33857 R2 3.16845 -0.00000 0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 0.00000 0.00000 -0.00000 -0.00000 2.54961 R4 2.60348 0.00000 0.00000 0.00000 0.00000 2.60348 R5 1.82366 -0.00000 0.00000 -0.00000 -0.00000 1.82366 R6 2.66043 0.00000 0.00000 -0.00000 -0.00000 2.66043 R7 2.56481 -0.00000 0.00000 0.00000 0.00000 2.56481 R8 2.49036 -0.00000 0.00000 -0.00000 -0.00000 2.49036 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48893 -0.00000 0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 0.00000 0.00000 0.00000 0.00000 2.53972 R12 2.71945 -0.00000 0.00000 -0.00000 -0.00000 2.71945 R13 2.53348 -0.00000 0.00000 -0.00000 -0.00000 2.53348 R14 2.51833 -0.00000 0.00000 0.00000 0.00000 2.51833 R15 2.19015 -0.00000 0.00000 0.00000 0.00000 2.19015 R16 2.03587 -0.00000 0.00000 -0.00000 -0.00000 2.03587 R17 2.03322 -0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92227 0.00000 0.00000 -0.00000 -0.00000 2.92227 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05588 0.00000 0.00000 -0.00000 -0.00000 2.05588 R21 2.93882 -0.00000 0.00000 -0.00000 -0.00000 2.93882 R22 2.78266 0.00000 0.00000 0.00000 0.00000 2.78266 R23 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R24 2.62786 0.00000 0.00000 0.00000 0.00000 2.62786 R25 2.61310 0.00000 0.00000 -0.00000 -0.00000 2.61310 R26 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R27 2.63003 0.00000 0.00000 0.00000 0.00000 2.63003 R28 2.61775 0.00000 0.00000 0.00000 0.00000 2.61775 R29 2.05252 -0.00000 0.00000 -0.00000 -0.00000 2.05252 R30 2.58171 0.00000 0.00000 0.00000 0.00000 2.58171 R31 2.60113 -0.00000 0.00000 0.00000 0.00000 2.60113 R32 2.04223 -0.00000 0.00000 0.00000 0.00000 2.04223 R33 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R34 2.03616 -0.00000 0.00000 -0.00000 -0.00000 2.03616 R35 2.77325 0.00000 0.00000 0.00000 0.00000 2.77325 R36 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R37 2.64207 0.00000 0.00000 0.00000 0.00000 2.64207 R38 2.61230 0.00000 0.00000 -0.00000 -0.00000 2.61230 R39 2.04110 -0.00000 0.00000 -0.00000 -0.00000 2.04110 R40 2.64058 0.00000 0.00000 -0.00000 -0.00000 2.64058 R41 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R42 2.64229 0.00000 0.00000 0.00000 0.00000 2.64229 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61004 0.00000 0.00000 -0.00000 -0.00000 2.61004 R45 2.04086 0.00000 0.00000 -0.00000 -0.00000 2.04086 R46 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 A1 1.55281 -0.00000 0.00000 0.00000 0.00000 1.55281 A2 1.90712 0.00000 0.00000 0.00000 0.00000 1.90712 A3 1.78887 -0.00000 0.00000 -0.00000 -0.00000 1.78887 A4 1.78510 0.00000 0.00000 0.00000 0.00000 1.78510 A5 1.91589 -0.00000 0.00000 -0.00000 -0.00000 1.91589 A6 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A7 2.25339 0.00000 0.00000 0.00000 0.00000 2.25339 A8 1.95723 -0.00000 0.00000 0.00000 0.00000 1.95723 A9 2.01034 -0.00000 0.00000 -0.00000 -0.00000 2.01034 A10 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 -0.00000 0.00000 -0.00000 -0.00000 2.12192 A12 1.92446 0.00000 0.00000 0.00000 0.00000 1.92446 A13 2.21970 -0.00000 0.00000 -0.00000 -0.00000 2.21970 A14 2.13902 -0.00000 0.00000 0.00000 0.00000 2.13902 A15 1.92989 0.00000 0.00000 -0.00000 -0.00000 1.92989 A16 1.87877 -0.00000 0.00000 0.00000 0.00000 1.87877 A17 1.91740 0.00000 0.00000 0.00000 0.00000 1.91740 A18 1.92798 -0.00000 0.00000 0.00000 0.00000 1.92798 A19 1.88826 -0.00000 0.00000 -0.00000 -0.00000 1.88826 A20 1.92181 -0.00000 0.00000 -0.00000 -0.00000 1.92181 A21 1.83125 0.00000 0.00000 -0.00000 -0.00000 1.83125 A22 1.95281 -0.00000 0.00000 -0.00000 -0.00000 1.95281 A23 1.95658 -0.00000 0.00000 0.00000 0.00000 1.95658 A24 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A25 1.94803 0.00000 0.00000 0.00000 0.00000 1.94803 A26 1.85764 -0.00000 0.00000 -0.00000 -0.00000 1.85764 A27 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A28 2.12566 0.00000 0.00000 0.00000 0.00000 2.12566 A29 2.06198 -0.00000 0.00000 0.00000 0.00000 2.06198 A30 2.06487 0.00000 0.00000 -0.00000 -0.00000 2.06487 A31 2.13967 -0.00000 0.00000 0.00000 0.00000 2.13967 A32 2.07712 -0.00000 0.00000 0.00000 0.00000 2.07712 A33 2.06157 -0.00000 0.00000 0.00000 0.00000 2.06157 A34 2.08879 0.00000 0.00000 0.00000 0.00000 2.08879 A35 2.13195 0.00000 0.00000 -0.00000 -0.00000 2.13195 A36 2.08780 0.00000 0.00000 0.00000 0.00000 2.08780 A37 2.05453 -0.00000 0.00000 -0.00000 -0.00000 2.05453 A38 2.14004 -0.00000 0.00000 -0.00000 -0.00000 2.14004 A39 2.05210 -0.00000 0.00000 -0.00000 -0.00000 2.05210 A40 2.03362 0.00000 0.00000 -0.00000 -0.00000 2.03362 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.16342 0.00000 0.00000 0.00000 0.00000 2.16342 A43 2.22609 -0.00000 0.00000 -0.00000 -0.00000 2.22609 A44 2.04278 0.00000 0.00000 -0.00000 -0.00000 2.04278 A45 2.01429 0.00000 0.00000 0.00000 0.00000 2.01429 A46 1.96825 0.00000 0.00000 -0.00000 -0.00000 1.96825 A47 2.19335 0.00000 0.00000 0.00000 0.00000 2.19335 A48 2.12024 -0.00000 0.00000 0.00000 0.00000 2.12024 A49 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A50 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10017 A51 2.22961 0.00000 0.00000 0.00000 0.00000 2.22961 A52 1.99306 -0.00000 0.00000 -0.00000 -0.00000 1.99306 A53 2.10157 -0.00000 0.00000 -0.00000 -0.00000 2.10157 A54 2.18851 0.00000 0.00000 0.00000 0.00000 2.18851 A55 2.12087 0.00000 0.00000 0.00000 0.00000 2.12087 A56 2.07865 -0.00000 0.00000 -0.00000 -0.00000 2.07865 A57 2.08366 -0.00000 0.00000 -0.00000 -0.00000 2.08366 A58 2.10324 0.00000 0.00000 0.00000 0.00000 2.10324 A59 2.10828 0.00000 0.00000 0.00000 0.00000 2.10828 A60 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07165 A61 2.08848 0.00000 0.00000 0.00000 0.00000 2.08848 A62 2.09983 0.00000 0.00000 -0.00000 -0.00000 2.09983 A63 2.09488 -0.00000 0.00000 0.00000 0.00000 2.09488 A64 2.09907 -0.00000 0.00000 -0.00000 -0.00000 2.09907 A65 2.09150 0.00000 0.00000 0.00000 0.00000 2.09150 A66 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A67 2.08761 -0.00000 0.00000 0.00000 0.00000 2.08761 A68 2.09416 0.00000 0.00000 -0.00000 -0.00000 2.09416 A69 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A70 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A71 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A73 3.14200 0.00000 0.00000 -0.00000 -0.00000 3.14200 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00594 0.00000 0.00000 0.00000 0.00000 -0.00594 D2 3.08046 0.00000 0.00000 0.00000 0.00000 3.08046 D3 0.00231 -0.00000 0.00000 0.00000 0.00000 0.00231 D4 3.13792 -0.00000 0.00000 0.00001 0.00001 3.13793 D5 -2.84931 -0.00000 0.00000 -0.00000 -0.00000 -2.84932 D6 -0.76889 0.00000 0.00000 -0.00000 -0.00000 -0.76889 D7 1.31659 -0.00000 0.00000 -0.00000 -0.00000 1.31659 D8 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00314 D9 3.13666 0.00000 0.00000 0.00000 0.00000 3.13666 D10 -0.01124 0.00000 0.00000 0.00000 0.00000 -0.01124 D11 3.13337 0.00000 0.00000 0.00000 0.00000 3.13337 D12 -0.01275 -0.00000 0.00000 -0.00000 -0.00000 -0.01275 D13 -3.04142 -0.00000 0.00000 0.00000 0.00000 -3.04142 D14 0.00595 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12773 -0.00000 0.00000 -0.00000 -0.00000 -3.12773 D16 0.01589 -0.00000 0.00000 -0.00000 -0.00000 0.01588 D17 -3.12856 -0.00000 0.00000 -0.00000 -0.00000 -3.12856 D18 3.03233 -0.00000 0.00000 -0.00000 -0.00000 3.03232 D19 -0.11212 -0.00000 0.00000 -0.00000 -0.00000 -0.11212 D20 1.76021 -0.00000 0.00000 -0.00000 -0.00000 1.76021 D21 -0.34728 -0.00000 0.00000 -0.00000 -0.00000 -0.34729 D22 -2.43999 -0.00000 0.00000 -0.00000 -0.00000 -2.43999 D23 -1.24429 -0.00000 0.00000 -0.00000 -0.00000 -1.24429 D24 2.93140 -0.00000 0.00000 -0.00000 -0.00000 2.93140 D25 0.83870 -0.00000 0.00000 -0.00000 -0.00000 0.83869 D26 0.00804 -0.00000 0.00000 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D45 0.10711 -0.00000 0.00000 -0.00000 -0.00000 0.10710 D46 -3.02570 -0.00000 0.00000 -0.00000 -0.00000 -3.02571 D47 -1.94156 -0.00000 0.00000 -0.00000 -0.00000 -1.94156 D48 1.20882 -0.00000 0.00000 -0.00000 -0.00000 1.20882 D49 2.24751 -0.00000 0.00000 -0.00000 -0.00000 2.24751 D50 -0.88530 -0.00000 0.00000 -0.00000 -0.00000 -0.88530 D51 -3.08673 -0.00000 0.00000 -0.00000 -0.00000 -3.08673 D52 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D53 -0.02846 -0.00000 0.00000 0.00000 0.00000 -0.02846 D54 3.05321 0.00000 0.00000 0.00000 0.00000 3.05321 D55 0.03888 0.00000 0.00000 0.00000 0.00000 0.03888 D56 3.13427 0.00000 0.00000 0.00000 0.00000 3.13427 D57 -3.01772 0.00000 0.00000 0.00000 0.00000 -3.01772 D58 0.07767 -0.00000 0.00000 0.00000 0.00000 0.07767 D59 3.13592 0.00000 0.00000 0.00000 0.00000 3.13592 D60 -0.05089 0.00000 0.00000 -0.00000 -0.00000 -0.05089 D61 0.05206 -0.00000 0.00000 0.00000 0.00000 0.05206 D62 -3.13475 -0.00000 0.00000 -0.00000 -0.00000 -3.13475 D63 -3.10158 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0.00000 -0.00007 -0.00007 0.06306 D82 -3.07741 -0.00000 0.00000 -0.00007 -0.00007 -3.07748 D83 -3.13849 0.00000 0.00000 0.00000 0.00000 -3.13849 D84 0.00762 -0.00000 0.00000 -0.00000 -0.00000 0.00762 D85 0.00205 0.00000 0.00000 -0.00000 -0.00000 0.00205 D86 -3.13503 -0.00000 0.00000 -0.00001 -0.00001 -3.13504 D87 3.13865 0.00000 0.00000 -0.00000 -0.00000 3.13865 D88 -0.00152 -0.00000 0.00000 -0.00000 -0.00000 -0.00152 D89 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D90 3.14110 -0.00000 0.00000 0.00000 0.00000 3.14110 D91 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13654 0.00000 0.00000 0.00001 0.00001 3.13655 D94 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00379 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14090 0.00000 0.00000 -0.00000 -0.00000 3.14090 D97 3.13939 0.00000 0.00000 0.00000 0.00000 3.13939 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00193 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D106 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000262 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-9.385712D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233002 5.345030 7.761934 2 9 0 -0.190512 7.364940 1.404126 3 9 0 2.984913 10.101591 4.850505 4 8 0 2.750464 5.900376 5.089310 5 1 0 1.807525 5.708600 5.015881 6 7 0 4.881590 6.221714 1.538577 7 7 0 4.823718 8.230836 2.567273 8 7 0 4.701907 7.230233 3.467401 9 7 0 1.897492 7.717778 8.766772 10 7 0 -0.126131 9.166922 15.928866 11 6 0 4.932420 7.573727 1.431008 12 6 0 4.726904 6.044487 2.835253 13 6 0 4.432869 7.515273 4.852066 14 6 0 2.936215 7.293473 5.171724 15 6 0 2.054723 8.057727 4.143425 16 6 0 1.276308 7.346425 3.231461 17 6 0 0.556274 8.057433 2.289052 18 6 0 0.540315 9.448875 2.264299 19 6 0 1.343748 10.158556 3.141666 20 6 0 2.091764 9.443496 4.033642 21 6 0 2.580971 7.822247 6.499324 22 6 0 2.227457 7.106035 7.620357 23 6 0 1.797241 5.503446 9.373221 24 6 0 1.660105 6.849269 9.749259 25 6 0 1.279791 7.324116 11.084756 26 6 0 1.086420 6.437878 12.147337 27 6 0 0.724747 6.907746 13.396080 28 6 0 0.552445 8.280027 13.595319 29 6 0 0.745453 9.175297 12.538758 30 6 0 1.106557 8.695447 11.294976 31 6 0 0.178039 8.769365 14.883565 32 1 0 5.059799 8.087040 0.492426 33 1 0 4.632998 5.108157 3.356886 34 1 0 1.257852 6.267780 3.199763 35 1 0 -0.142563 9.934009 1.572896 36 1 0 2.587619 8.896364 6.618275 37 1 0 1.651105 4.629204 9.985860 38 1 0 1.220001 5.374652 12.011948 39 1 0 0.576673 6.220008 14.215255 40 1 0 0.611404 10.235040 12.697906 41 1 0 1.257408 9.376964 10.471304 42 1 0 4.710496 8.546202 5.035049 43 1 0 5.017474 6.852217 5.486241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097548 0.000000 3 F 5.627315 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802503 4.447515 4.551040 0.965040 0.000000 6 N 6.820100 5.201082 5.442398 4.153633 4.669562 7 N 6.482607 5.219692 3.477655 4.011247 4.631931 8 N 5.300236 5.311404 3.620186 2.864829 3.618095 9 N 2.598499 7.661123 4.711921 4.189777 4.256063 10 N 9.320469 14.636234 11.544795 11.680800 11.610007 11 C 7.234265 5.127255 4.677162 4.576485 5.108326 12 C 5.566056 5.288923 4.853439 3.001310 3.659335 13 C 4.244609 5.769449 2.964056 2.344071 3.191134 14 C 3.316644 4.896562 2.826851 1.407840 1.951935 15 C 4.525938 3.608988 2.354272 2.456200 2.518072 16 C 5.044406 2.343300 3.623751 2.777732 2.479681 17 C 6.334113 1.349196 4.078959 4.160386 3.810281 18 C 7.066168 2.369977 3.618087 5.045522 4.813179 19 C 6.731099 3.630053 2.369978 4.889199 4.850761 20 C 5.542341 4.055062 1.377705 3.755267 3.872343 21 C 2.802119 5.818186 2.842039 2.389656 2.695612 22 C 1.766696 6.674963 4.149599 2.851902 2.985375 23 C 1.676672 8.421568 6.558084 4.406595 4.362179 24 C 2.557422 8.563407 6.027480 4.878976 4.871111 25 C 3.983282 9.791734 7.034749 6.335241 6.302352 26 C 4.662695 10.858479 8.382770 7.271430 7.204825 27 C 6.038255 12.035518 9.398716 8.609341 8.534524 28 C 6.742911 12.248042 9.257795 9.101989 9.044015 29 C 6.300936 11.319604 8.061168 8.380898 8.351027 30 C 4.997655 10.063873 6.858328 7.001795 6.988537 31 C 8.164960 13.557415 10.503126 10.525013 10.459192 32 H 8.267717 5.377582 5.230336 5.589801 6.057715 33 H 5.022006 5.672088 5.466395 2.678216 3.331080 34 H 4.755607 2.554570 4.517278 2.435830 1.978158 35 H 8.062645 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103328 2.176103 3.367521 3.652130 37 H 2.407666 9.193582 7.622200 5.176936 5.088246 38 H 4.369172 10.884699 8.760430 7.109262 7.028631 39 H 6.719700 12.885048 10.419446 9.386714 9.295430 40 H 7.134816 11.680325 8.199576 9.014190 8.996270 41 H 4.954691 9.399916 5.924757 6.578886 6.597057 42 H 4.880715 6.212798 2.330436 3.293185 4.059507 43 H 3.899189 6.636991 3.885087 2.490560 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961774 6.874577 6.015461 0.000000 10 N 15.518761 14.279686 13.503660 7.582260 0.000000 11 C 1.357237 1.317083 2.077985 7.940087 15.437458 12 C 1.317841 2.204837 1.343961 6.781474 14.308887 13 C 3.585227 2.425917 1.439071 4.668412 12.091647 14 C 4.258275 3.350296 2.454870 3.766078 11.340365 15 C 4.259971 3.190856 2.854705 4.638493 12.036737 16 C 4.138706 3.715837 3.435680 5.582422 12.903687 17 C 4.758301 4.280018 4.388512 6.623827 13.701867 18 C 5.457830 4.463514 4.867102 6.864458 13.683714 19 C 5.530365 4.019481 4.467484 6.156772 12.909546 20 C 4.938457 3.329318 3.468719 5.041663 12.103384 21 C 5.697680 4.545095 3.747187 2.370522 9.902162 22 C 6.694362 5.791321 4.835842 1.340661 8.877948 23 C 8.450489 7.932160 6.804234 2.298064 7.752219 24 C 8.842347 7.968570 6.989953 1.332645 6.837375 25 C 10.262445 9.269794 8.351275 2.430962 5.370098 26 C 11.269243 10.438378 9.436147 3.704619 4.818498 27 C 12.583734 11.653978 10.700490 4.843757 3.498982 28 C 12.974713 11.826411 10.995218 5.043822 2.586985 29 C 12.117560 10.814563 10.085947 4.204692 3.500366 30 C 10.749770 9.497681 8.737524 2.823691 4.818168 31 C 14.377156 13.174346 12.375909 6.440304 1.158976 32 H 2.146073 2.093179 3.116517 8.865739 16.320039 33 H 2.146638 3.226606 2.126069 6.599998 14.041993 34 H 3.986620 4.119349 3.586010 5.788197 13.128233 35 H 6.246953 5.343551 5.862461 7.799061 14.376459 36 H 6.182182 4.674792 4.144178 2.545856 9.701791 37 H 9.183066 8.835873 7.652650 3.329590 7.685621 38 H 11.127275 10.504592 9.411490 4.059606 5.615660 39 H 13.387699 12.560108 11.556578 5.802917 3.480617 40 H 12.604439 11.153033 10.533912 4.841947 3.481945 41 H 10.143170 8.746764 8.094918 2.463339 5.634118 42 H 4.202122 2.490420 2.046795 4.746054 11.935389 43 H 4.000006 3.233961 2.078026 4.609269 11.868570 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513405 0.000000 14 C 4.249275 3.197754 1.546399 0.000000 15 C 3.984044 3.592354 2.540081 1.555157 0.000000 16 C 4.081722 3.709264 3.552288 2.553961 1.394116 17 C 4.485629 4.663094 4.678778 3.815436 2.384124 18 C 4.847798 5.426175 5.058393 4.340417 2.785649 19 C 4.741968 5.335279 4.410792 3.855618 2.433616 20 C 4.282414 4.464680 3.141439 2.575060 1.390604 21 C 5.592755 4.603355 2.497443 1.472522 2.425416 22 C 6.770790 5.501940 3.562970 2.556026 3.608962 23 C 8.786021 7.184753 5.606677 4.706807 5.825926 24 C 8.968066 7.606341 5.666947 4.772798 5.748171 25 C 10.324672 9.031851 6.987479 6.140734 7.022875 26 C 11.442097 10.006138 8.098178 7.267252 8.223389 27 C 12.700827 11.326675 9.333780 8.525222 9.418223 28 C 12.948108 11.755967 9.596198 8.809801 9.573116 29 C 11.978224 10.945864 8.685502 7.912893 8.569992 30 C 10.639237 9.576086 7.346309 6.542736 7.242264 31 C 14.317995 13.163547 10.968469 10.203217 10.926068 32 H 1.077335 3.125969 4.441443 5.199537 4.728756 33 H 3.142880 1.075933 2.840743 3.308824 3.995762 34 H 4.282108 3.495290 3.790393 2.785244 2.174722 35 H 5.598797 6.358746 6.126812 5.422442 3.867315 36 H 5.844245 5.198172 2.903766 2.187073 2.666865 37 H 9.624071 7.911684 6.513328 5.650286 6.786142 38 H 11.426911 9.846765 8.134414 7.308620 8.355196 39 H 13.573580 12.114441 10.208686 9.407721 10.344254 40 H 12.357053 11.479112 9.141003 8.408387 8.944439 41 H 9.923928 9.025081 6.717536 5.936739 6.512921 42 H 3.739528 3.331358 1.083224 2.176254 2.843718 43 H 4.119797 2.786502 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550701 4.677723 4.974498 4.273514 2.991214 22 C 4.497207 5.667523 6.084628 5.491584 4.283300 23 C 6.433441 7.632058 8.226971 7.791533 6.642428 24 C 6.547989 7.637591 8.002282 7.396739 6.291632 25 C 7.853327 8.855825 9.102850 8.433909 7.407380 26 C 8.964059 10.004489 10.345954 9.747398 8.710712 27 C 10.189021 11.167643 11.419628 10.775154 9.795613 28 C 10.430970 11.308458 11.391152 10.650534 9.754426 29 C 9.500124 10.312220 10.280147 9.467317 8.615189 30 C 8.177344 9.045249 9.079725 8.286942 7.365948 31 C 11.789931 12.620288 12.642739 11.881116 11.038008 32 H 4.729231 4.848760 5.041811 5.011854 4.815539 33 H 4.036451 5.143751 6.065116 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948715 4.855135 4.842915 3.902198 2.688039 37 H 7.290107 8.496603 9.169819 8.804044 7.668148 38 H 8.999334 10.108044 10.586686 10.078837 8.998268 39 H 11.063545 12.066933 12.379510 11.778155 10.786641 40 H 9.919666 10.634343 10.463425 9.584566 8.825388 41 H 7.519227 8.317572 8.238588 7.371698 6.491847 42 H 4.060300 5.003694 5.087464 4.185640 2.943759 43 H 4.395974 5.619329 6.096597 5.470390 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515219 2.218117 1.404084 0.000000 25 C 4.792430 3.598290 2.551852 1.467539 0.000000 26 C 6.004183 4.716137 3.012333 2.499827 1.397100 27 C 7.200495 5.971302 4.393825 3.765318 2.413226 28 C 7.394432 6.315386 5.204328 4.250430 2.783114 29 C 6.455589 5.537946 4.960783 3.745437 2.413816 30 C 5.092608 4.157580 3.789335 2.470634 1.398124 31 C 8.773062 7.727935 6.606961 5.678414 4.211123 32 H 6.503655 7.732524 9.807536 9.938760 11.272442 33 H 4.631632 5.287280 6.662887 7.261681 8.710594 34 H 3.879963 4.602658 6.243936 6.587552 7.955466 35 H 6.012227 7.084223 9.178116 8.922901 9.965446 36 H 1.080704 2.083065 4.441433 3.854082 4.912416 37 H 4.818309 3.473108 1.077488 2.232655 2.933939 38 H 6.183202 4.826876 2.704195 2.736411 2.159554 39 H 8.131419 6.855860 5.044655 4.638417 3.393149 40 H 6.937088 6.179305 5.903196 4.610612 3.394477 41 H 4.466049 3.771739 4.062185 2.659465 2.142663 42 H 2.683857 3.863079 6.046913 5.865854 7.061316 43 H 2.811377 3.521799 5.224720 5.426349 6.748061 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785012 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423543 13.663371 13.857823 12.841806 11.519260 33 H 9.571751 10.922380 11.468966 10.768538 9.397750 34 H 8.950832 10.230281 10.611989 9.794541 8.452747 35 H 11.205005 12.235121 12.155548 11.027890 9.879939 36 H 6.234443 7.305036 7.293898 6.206730 4.909730 37 H 2.874396 4.204699 5.250120 5.291923 4.306350 38 H 1.080104 2.124024 3.375485 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387705 3.864593 3.385219 2.139423 1.079656 42 H 8.256125 9.406252 9.520423 8.510169 7.224772 43 H 7.745648 8.999786 9.366551 8.566496 7.241144 31 32 33 34 35 31 C 0.000000 32 H 15.211904 0.000000 33 H 12.888578 4.154640 0.000000 34 H 11.997298 5.009410 3.572258 0.000000 35 H 13.365369 5.625236 7.019790 4.248423 0.000000 36 H 8.610298 6.655276 5.400995 4.512644 5.829790 37 H 6.580150 10.663072 7.284530 6.992188 10.106244 38 H 4.566831 12.441884 9.307506 8.857410 11.472495 39 H 2.665477 14.556794 11.644491 11.036637 13.196225 40 H 2.667042 13.167226 11.389153 10.313669 11.154593 41 H 4.582822 10.756397 8.957247 7.908371 9.025070 42 H 10.843719 4.579111 3.826537 4.525509 6.120842 43 H 10.742685 5.144391 2.779158 4.438953 7.172008 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585176 2.201494 0.000000 39 H 8.301861 4.644658 2.446030 0.000000 40 H 6.531416 6.313602 4.946140 4.292323 0.000000 41 H 4.104421 4.788724 4.288762 4.944385 2.472119 42 H 2.671296 7.015217 8.421366 10.333240 8.852915 43 H 3.371087 6.043244 7.693429 9.814076 9.103024 41 42 43 41 H 0.000000 42 H 6.493601 0.000000 43 H 6.735228 1.779717 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): 0.3356619 0.0584122 0.0556087 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 2821.9893019202 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 = 2821.9541117953 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= 0.000064 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2481. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2001 738. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2481. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 2424 2201. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.66D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001177 -0.000000246 -0.000000585 2 9 -0.000001737 0.000002896 0.000000628 3 9 0.000000997 -0.000000047 0.000000361 4 8 -0.000001601 0.000000063 -0.000000587 5 1 -0.000001771 0.000000712 -0.000000373 6 7 -0.000002393 -0.000000429 -0.000001124 7 7 -0.000000819 -0.000000631 -0.000000607 8 7 -0.000001225 -0.000000806 -0.000000842 9 7 0.000000642 -0.000000278 0.000000105 10 7 0.000003637 -0.000000760 0.000001056 11 6 -0.000001643 -0.000000425 -0.000000807 12 6 -0.000002211 -0.000000644 -0.000001111 13 6 -0.000000646 -0.000000956 -0.000000659 14 6 -0.000000691 -0.000000100 -0.000000264 15 6 -0.000000514 0.000000814 0.000000129 16 6 -0.000001250 0.000001479 0.000000172 17 6 -0.000001028 0.000002191 0.000000586 18 6 -0.000000130 0.000002217 0.000000946 19 6 0.000000585 0.000001372 0.000000903 20 6 0.000000394 0.000000833 0.000000477 21 6 0.000000034 -0.000000182 -0.000000090 22 6 -0.000000108 -0.000000209 -0.000000162 23 6 -0.000000684 -0.000000376 -0.000000390 24 6 0.000000326 -0.000000392 -0.000000015 25 6 0.000001055 -0.000000465 0.000000200 26 6 0.000000780 -0.000000601 0.000000028 27 6 0.000001458 -0.000000668 0.000000247 28 6 0.000002388 -0.000000623 0.000000618 29 6 0.000002637 -0.000000488 0.000000810 30 6 0.000001978 -0.000000409 0.000000585 31 6 0.000003068 -0.000000692 0.000000873 32 1 -0.000001533 -0.000000279 -0.000000718 33 1 -0.000002639 -0.000000716 -0.000001332 34 1 -0.000001932 0.000001508 -0.000000069 35 1 -0.000000035 0.000002822 0.000001245 36 1 0.000000770 -0.000000193 0.000000205 37 1 -0.000001026 -0.000000437 -0.000000567 38 1 0.000000066 -0.000000668 -0.000000288 39 1 0.000001238 -0.000000788 0.000000125 40 1 0.000003381 -0.000000438 0.000001106 41 1 0.000002177 -0.000000298 0.000000699 42 1 0.000000072 -0.000001174 -0.000000500 43 1 -0.000000888 -0.000001490 -0.000001015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003637 RMS 0.000001160 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 0.000000019 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= 1.00D-11 DEPred=-9.39D-12 R=-1.07D+00 Trust test=-1.07D+00 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00089 0.00346 0.00512 0.00618 0.00961 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01973 0.02088 0.02119 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02326 0.02383 0.02478 0.02504 0.02517 Eigenvalues --- 0.02724 0.02939 0.03939 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07141 0.07338 Eigenvalues --- 0.07947 0.08365 0.09125 0.11870 0.12707 Eigenvalues --- 0.14211 0.15808 0.15870 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16099 Eigenvalues --- 0.16142 0.16756 0.20178 0.21427 0.22088 Eigenvalues --- 0.22718 0.23006 0.23188 0.23739 0.23818 Eigenvalues --- 0.24025 0.24399 0.24804 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33117 0.34248 0.34730 Eigenvalues --- 0.34949 0.35365 0.35519 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38014 0.40979 Eigenvalues --- 0.41089 0.41391 0.42084 0.42497 0.42970 Eigenvalues --- 0.44026 0.45216 0.45580 0.46210 0.46382 Eigenvalues --- 0.46631 0.47178 0.47474 0.47844 0.49753 Eigenvalues --- 0.50297 0.52079 0.52447 0.52611 0.53458 Eigenvalues --- 0.53977 0.54752 0.55082 0.57035 0.57640 Eigenvalues --- 0.60902 0.67164 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-8.56285695D-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= 8.93653451D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004784 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 3.33857 0.00000 0.00000 0.00000 0.00000 3.33857 R2 3.16845 0.00000 0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 -0.00000 0.00000 0.00000 0.00000 2.54961 R4 2.60348 -0.00000 0.00000 -0.00000 -0.00000 2.60348 R5 1.82366 0.00000 0.00000 0.00000 0.00000 1.82366 R6 2.66043 -0.00000 0.00000 0.00000 0.00000 2.66043 R7 2.56481 0.00000 0.00000 -0.00000 -0.00000 2.56481 R8 2.49036 0.00000 0.00000 0.00000 0.00000 2.49036 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48893 0.00000 0.00000 0.00000 0.00000 2.48893 R11 2.53972 -0.00000 0.00000 -0.00000 -0.00000 2.53972 R12 2.71945 0.00000 0.00000 0.00000 0.00000 2.71945 R13 2.53348 0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.51833 0.00000 0.00000 -0.00000 -0.00000 2.51833 R15 2.19015 -0.00000 0.00000 -0.00000 -0.00000 2.19015 R16 2.03587 0.00000 0.00000 0.00000 0.00000 2.03587 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92227 -0.00000 0.00000 0.00000 0.00000 2.92227 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05588 -0.00000 0.00000 0.00000 0.00000 2.05588 R21 2.93882 0.00000 0.00000 0.00000 0.00000 2.93882 R22 2.78266 -0.00000 0.00000 -0.00000 -0.00000 2.78266 R23 2.63450 0.00000 0.00000 -0.00000 -0.00000 2.63450 R24 2.62786 -0.00000 0.00000 -0.00000 -0.00000 2.62786 R25 2.61310 -0.00000 0.00000 0.00000 0.00000 2.61310 R26 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R27 2.63003 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R28 2.61775 -0.00000 0.00000 -0.00000 -0.00000 2.61775 R29 2.05252 0.00000 0.00000 0.00000 0.00000 2.05252 R30 2.58171 -0.00000 0.00000 -0.00000 -0.00000 2.58171 R31 2.60113 0.00000 0.00000 -0.00000 -0.00000 2.60113 R32 2.04223 0.00000 0.00000 -0.00000 -0.00000 2.04223 R33 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R34 2.03616 0.00000 0.00000 0.00000 0.00000 2.03616 R35 2.77325 -0.00000 0.00000 -0.00000 -0.00000 2.77325 R36 2.64014 -0.00000 0.00000 -0.00000 -0.00000 2.64014 R37 2.64207 -0.00000 0.00000 -0.00000 -0.00000 2.64207 R38 2.61230 -0.00000 0.00000 0.00000 0.00000 2.61230 R39 2.04110 0.00000 0.00000 0.00000 0.00000 2.04110 R40 2.64058 -0.00000 0.00000 0.00000 0.00000 2.64058 R41 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R42 2.64229 -0.00000 0.00000 -0.00000 -0.00000 2.64229 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61004 -0.00000 0.00000 0.00000 0.00000 2.61004 R45 2.04086 -0.00000 0.00000 0.00000 0.00000 2.04086 R46 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 A1 1.55281 0.00000 0.00000 -0.00000 -0.00000 1.55281 A2 1.90712 -0.00000 0.00000 -0.00000 -0.00000 1.90712 A3 1.78887 0.00000 0.00000 0.00000 0.00000 1.78887 A4 1.78510 -0.00000 0.00000 -0.00000 -0.00000 1.78510 A5 1.91589 0.00000 0.00000 0.00000 0.00000 1.91589 A6 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A7 2.25339 -0.00000 0.00000 -0.00000 -0.00000 2.25339 A8 1.95723 0.00000 0.00000 -0.00000 -0.00000 1.95723 A9 2.01034 0.00000 0.00000 0.00000 0.00000 2.01034 A10 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A11 2.12192 0.00000 0.00000 0.00000 0.00000 2.12192 A12 1.92446 -0.00000 0.00000 -0.00000 -0.00000 1.92446 A13 2.21970 0.00000 0.00000 0.00000 0.00000 2.21970 A14 2.13902 0.00000 0.00000 -0.00000 -0.00000 2.13902 A15 1.92989 -0.00000 0.00000 0.00000 0.00000 1.92989 A16 1.87877 0.00000 0.00000 -0.00000 -0.00000 1.87877 A17 1.91740 -0.00000 0.00000 -0.00000 -0.00000 1.91740 A18 1.92798 0.00000 0.00000 -0.00000 -0.00000 1.92798 A19 1.88826 0.00000 0.00000 0.00000 0.00000 1.88826 A20 1.92181 0.00000 0.00000 0.00000 0.00000 1.92181 A21 1.83125 -0.00000 0.00000 0.00000 0.00000 1.83125 A22 1.95281 0.00000 0.00000 0.00000 0.00000 1.95281 A23 1.95658 0.00000 0.00000 -0.00000 -0.00000 1.95658 A24 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A25 1.94803 -0.00000 0.00000 -0.00000 -0.00000 1.94803 A26 1.85764 0.00000 0.00000 0.00000 0.00000 1.85764 A27 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A28 2.12566 -0.00000 0.00000 -0.00000 -0.00000 2.12566 A29 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 A30 2.06487 -0.00000 0.00000 0.00000 0.00000 2.06487 A31 2.13967 0.00000 0.00000 -0.00000 -0.00000 2.13967 A32 2.07712 0.00000 0.00000 -0.00000 -0.00000 2.07712 A33 2.06157 0.00000 0.00000 -0.00000 -0.00000 2.06157 A34 2.08879 -0.00000 0.00000 -0.00000 -0.00000 2.08879 A35 2.13195 -0.00000 0.00000 0.00000 0.00000 2.13195 A36 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A37 2.05453 0.00000 0.00000 0.00000 0.00000 2.05453 A38 2.14004 0.00000 0.00000 0.00000 0.00000 2.14004 A39 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 A40 2.03362 -0.00000 0.00000 0.00000 0.00000 2.03362 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.16342 -0.00000 0.00000 -0.00000 -0.00000 2.16342 A43 2.22609 0.00000 0.00000 0.00000 0.00000 2.22609 A44 2.04278 -0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01429 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2.09488 A64 2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A65 2.09150 -0.00000 0.00000 -0.00000 -0.00000 2.09150 A66 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A67 2.08761 -0.00000 0.00000 -0.00000 -0.00000 2.08761 A68 2.09416 -0.00000 0.00000 0.00000 0.00000 2.09416 A69 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A70 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A71 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A72 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A73 3.14200 -0.00000 0.00000 0.00000 0.00000 3.14200 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00594 -0.00000 0.00000 -0.00000 -0.00000 -0.00594 D2 3.08046 -0.00000 0.00000 -0.00000 -0.00000 3.08046 D3 0.00231 0.00000 0.00000 -0.00000 -0.00000 0.00231 D4 3.13793 0.00000 0.00000 -0.00001 -0.00001 3.13792 D5 -2.84932 0.00000 0.00000 0.00000 0.00000 -2.84931 D6 -0.76889 -0.00000 0.00000 0.00000 0.00000 -0.76889 D7 1.31659 0.00000 0.00000 0.00000 0.00000 1.31659 D8 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D9 3.13666 -0.00000 0.00000 -0.00000 -0.00000 3.13666 D10 -0.01124 -0.00000 0.00000 -0.00000 -0.00000 -0.01124 D11 3.13337 -0.00000 0.00000 -0.00000 -0.00000 3.13337 D12 -0.01275 0.00000 0.00000 0.00000 0.00000 -0.01275 D13 -3.04142 0.00000 0.00000 -0.00000 -0.00000 -3.04142 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00595 D15 -3.12773 0.00000 0.00000 0.00000 0.00000 -3.12773 D16 0.01588 0.00000 0.00000 0.00000 0.00000 0.01589 D17 -3.12856 0.00000 0.00000 0.00000 0.00000 -3.12856 D18 3.03232 0.00000 0.00000 0.00000 0.00000 3.03233 D19 -0.11212 0.00000 0.00000 0.00000 0.00000 -0.11212 D20 1.76021 0.00000 0.00000 0.00000 0.00000 1.76021 D21 -0.34729 0.00000 0.00000 0.00000 0.00000 -0.34728 D22 -2.43999 0.00000 0.00000 0.00000 0.00000 -2.43999 D23 -1.24429 0.00000 0.00000 0.00000 0.00000 -1.24429 D24 2.93140 0.00000 0.00000 0.00000 0.00000 2.93140 D25 0.83869 0.00000 0.00000 0.00000 0.00000 0.83870 D26 0.00804 0.00000 0.00000 0.00000 0.00000 0.00804 D27 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D45 0.10710 0.00000 0.00000 0.00000 0.00000 0.10711 D46 -3.02571 0.00000 0.00000 0.00000 0.00000 -3.02570 D47 -1.94156 0.00000 0.00000 0.00000 0.00000 -1.94156 D48 1.20882 0.00000 0.00000 0.00000 0.00000 1.20882 D49 2.24751 0.00000 0.00000 0.00000 0.00000 2.24751 D50 -0.88530 0.00000 0.00000 0.00000 0.00000 -0.88530 D51 -3.08673 0.00000 0.00000 0.00000 0.00000 -3.08673 D52 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D53 -0.02846 0.00000 0.00000 -0.00000 -0.00000 -0.02846 D54 3.05321 -0.00000 0.00000 -0.00000 -0.00000 3.05321 D55 0.03888 -0.00000 0.00000 -0.00000 -0.00000 0.03888 D56 3.13427 -0.00000 0.00000 -0.00000 -0.00000 3.13427 D57 -3.01772 -0.00000 0.00000 -0.00000 -0.00000 -3.01772 D58 0.07767 0.00000 0.00000 -0.00000 -0.00000 0.07767 D59 3.13592 -0.00000 0.00000 -0.00000 -0.00000 3.13592 D60 -0.05089 -0.00000 0.00000 0.00000 0.00000 -0.05089 D61 0.05206 0.00000 0.00000 -0.00000 -0.00000 0.05206 D62 -3.13475 0.00000 0.00000 0.00000 0.00000 -3.13475 D63 -3.10158 0.00000 0.00000 0.00000 0.00000 -3.10158 D64 0.08206 0.00000 0.00000 -0.00000 -0.00000 0.08206 D65 0.08592 0.00000 0.00000 -0.00000 -0.00000 0.08592 D66 -3.01363 -0.00000 0.00000 -0.00000 -0.00000 -3.01363 D67 -0.03782 0.00000 0.00000 0.00000 0.00000 -0.03782 D68 3.05958 0.00000 0.00000 0.00000 0.00000 3.05958 D69 3.05048 -0.00000 0.00000 0.00000 0.00000 3.05048 D70 -0.04363 -0.00000 0.00000 0.00000 0.00000 -0.04363 D71 0.08518 0.00000 0.00000 -0.00000 -0.00000 0.08517 D72 -3.11610 -0.00000 0.00000 -0.00001 -0.00001 -3.11610 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01683 0.00000 0.00000 -0.00000 -0.00000 0.01683 D75 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D76 3.13365 0.00000 0.00000 -0.00000 -0.00000 3.13365 D77 -3.13333 -0.00000 0.00000 0.00001 0.00001 -3.13332 D78 -0.00142 0.00000 0.00000 0.00001 0.00001 -0.00141 D79 -3.08877 0.00000 0.00000 0.00008 0.00008 -3.08869 D80 0.05388 0.00000 0.00000 0.00008 0.00008 0.05396 D81 0.06306 0.00000 0.00000 0.00008 0.00008 0.06314 D82 -3.07748 0.00000 0.00000 0.00008 0.00008 -3.07740 D83 -3.13849 -0.00000 0.00000 -0.00000 -0.00000 -3.13849 D84 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D85 0.00205 -0.00000 0.00000 0.00000 0.00000 0.00205 D86 -3.13504 0.00000 0.00000 0.00001 0.00001 -3.13503 D87 3.13865 -0.00000 0.00000 0.00000 0.00000 3.13865 D88 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D89 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D90 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D91 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13655 -0.00000 0.00000 -0.00001 -0.00001 3.13654 D94 -0.00379 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D97 3.13939 -0.00000 0.00000 -0.00000 -0.00000 3.13939 D98 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D106 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000295 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-1.190695D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232971 5.345029 7.761929 2 9 0 -0.190500 7.364976 1.404108 3 9 0 2.984930 10.101590 4.850511 4 8 0 2.750440 5.900376 5.089306 5 1 0 1.807500 5.708609 5.015872 6 7 0 4.881588 6.221697 1.538584 7 7 0 4.823733 8.230818 2.567281 8 7 0 4.701905 7.230216 3.467408 9 7 0 1.897484 7.717779 8.766771 10 7 0 -0.126110 9.166916 15.928876 11 6 0 4.932434 7.573708 1.431016 12 6 0 4.726892 6.044470 2.835259 13 6 0 4.432863 7.515257 4.852072 14 6 0 2.936205 7.293471 5.171723 15 6 0 2.054725 8.057736 4.143421 16 6 0 1.276309 7.346443 3.231451 17 6 0 0.556287 8.057460 2.289039 18 6 0 0.540341 9.448902 2.264289 19 6 0 1.343776 10.158573 3.141662 20 6 0 2.091780 9.443505 4.033640 21 6 0 2.580961 7.822246 6.499322 22 6 0 2.227441 7.106036 7.620354 23 6 0 1.797215 5.503447 9.373217 24 6 0 1.660093 6.849270 9.749258 25 6 0 1.279787 7.324117 11.084756 26 6 0 1.086501 6.437884 12.147357 27 6 0 0.724835 6.907750 13.396103 28 6 0 0.552453 8.280024 13.595323 29 6 0 0.745376 9.175288 12.538743 30 6 0 1.106474 8.695440 11.294958 31 6 0 0.178054 8.769360 14.883572 32 1 0 5.059824 8.087021 0.492436 33 1 0 4.632972 5.108141 3.356891 34 1 0 1.257842 6.267798 3.199750 35 1 0 -0.142528 9.934044 1.572882 36 1 0 2.587619 8.896363 6.618275 37 1 0 1.651066 4.629207 9.985854 38 1 0 1.220151 5.374664 12.011983 39 1 0 0.576829 6.220017 14.215295 40 1 0 0.611265 10.235026 12.697877 41 1 0 1.257260 9.376953 10.471271 42 1 0 4.710498 8.546184 5.035057 43 1 0 5.017458 6.852196 5.486249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097555 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937092 4.214523 0.000000 5 H 2.802507 4.447516 4.551040 0.965040 0.000000 6 N 6.820098 5.201082 5.442402 4.153632 4.669561 7 N 6.482606 5.219692 3.477660 4.011248 4.631931 8 N 5.300233 5.311402 3.620188 2.864829 3.618094 9 N 2.598499 7.661133 4.711920 4.189777 4.256067 10 N 9.320467 14.636257 11.544798 11.680801 11.610013 11 C 7.234263 5.127255 4.677168 4.576486 5.108326 12 C 5.566052 5.288921 4.853441 3.001309 3.659334 13 C 4.244606 5.769448 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407841 1.951935 15 C 4.525941 3.608988 2.354272 2.456200 2.518072 16 C 5.044411 2.343300 3.623751 2.777733 2.479682 17 C 6.334119 1.349196 4.078959 4.160386 3.810282 18 C 7.066174 2.369977 3.618088 5.045523 4.813179 19 C 6.731102 3.630053 2.369978 4.889199 4.850761 20 C 5.542343 4.055062 1.377704 3.755267 3.872343 21 C 2.802119 5.818188 2.842038 2.389656 2.695613 22 C 1.766697 6.674969 4.149598 2.851902 2.985378 23 C 1.676672 8.421580 6.558084 4.406595 4.362185 24 C 2.557422 8.563421 6.027479 4.878976 4.871117 25 C 3.983281 9.791750 7.034749 6.335241 6.302357 26 C 4.662693 10.858529 8.382765 7.271430 7.204843 27 C 6.038253 12.035566 9.398713 8.609342 8.534541 28 C 6.742910 12.248062 9.257797 9.101989 9.044021 29 C 6.300934 11.319593 8.061176 8.380897 8.351022 30 C 4.997654 10.063856 6.858335 7.001795 6.988528 31 C 8.164958 13.557437 10.503129 10.525013 10.459198 32 H 8.267717 5.377583 5.230343 5.589802 6.057716 33 H 5.022000 5.672086 5.466395 2.678213 3.331077 34 H 4.755612 2.554570 4.517278 2.435830 1.978159 35 H 8.062652 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103330 2.176102 3.367520 3.652130 37 H 2.407667 9.193594 7.622200 5.176937 5.088252 38 H 4.369169 10.884773 8.760420 7.109262 7.028660 39 H 6.719698 12.885117 10.419440 9.386715 9.295454 40 H 7.134815 11.680292 8.199588 9.014189 8.996257 41 H 4.954690 9.399867 5.924769 6.578884 6.597036 42 H 4.880713 6.212795 2.330436 3.293185 4.059507 43 H 3.899184 6.636991 3.885086 2.490561 3.439895 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961772 6.874577 6.015459 0.000000 10 N 15.518758 14.279686 13.503656 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781471 14.308882 13 C 3.585227 2.425917 1.439071 4.668408 12.091642 14 C 4.258276 3.350298 2.454870 3.766078 11.340366 15 C 4.259973 3.190858 2.854706 4.638497 12.036747 16 C 4.138706 3.715838 3.435679 5.582429 12.903701 17 C 4.758302 4.280019 4.388511 6.623835 13.701887 18 C 5.457832 4.463516 4.867101 6.864466 13.683735 19 C 5.530368 4.019484 4.467484 6.156778 12.909562 20 C 4.938460 3.329322 3.468720 5.041667 12.103395 21 C 5.697681 4.545096 3.747187 2.370522 9.902164 22 C 6.694361 5.791322 4.835840 1.340661 8.877949 23 C 8.450485 7.932157 6.804229 2.298064 7.752216 24 C 8.842343 7.968568 6.989948 1.332645 6.837374 25 C 10.262441 9.269792 8.351270 2.430962 5.370098 26 C 11.269227 10.438360 9.436125 3.704618 4.818498 27 C 12.583721 11.653963 10.700471 4.843756 3.498982 28 C 12.974709 11.826410 10.995214 5.043823 2.586985 29 C 12.117567 10.814576 10.085958 4.204695 3.500366 30 C 10.749778 9.497696 8.737537 2.823695 4.818168 31 C 14.377153 13.174346 12.375905 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865740 16.320042 33 H 2.146638 3.226606 2.126069 6.599993 14.041985 34 H 3.986619 4.119349 3.586008 5.788204 13.128246 35 H 6.246955 5.343553 5.862461 7.799071 14.376485 36 H 6.182183 4.674795 4.144179 2.545855 9.701794 37 H 9.183064 8.835872 7.652648 3.329589 7.685614 38 H 11.127248 10.504561 9.411453 4.059602 5.615661 39 H 13.387678 12.560084 11.556549 5.802916 3.480617 40 H 12.604455 11.153058 10.533935 4.841951 3.481944 41 H 10.143189 8.746794 8.094946 2.463344 5.634118 42 H 4.202122 2.490420 2.046795 4.746050 11.935384 43 H 4.000006 3.233960 2.078026 4.609262 11.868558 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249277 3.197754 1.546400 0.000000 15 C 3.984047 3.592354 2.540080 1.555157 0.000000 16 C 4.081723 3.709262 3.552287 2.553961 1.394116 17 C 4.485630 4.663093 4.678777 3.815436 2.384124 18 C 4.847801 5.426175 5.058392 4.340417 2.785649 19 C 4.741972 5.335279 4.410791 3.855618 2.433616 20 C 4.282418 4.464681 3.141439 2.575060 1.390604 21 C 5.592756 4.603354 2.497442 1.472522 2.425418 22 C 6.770790 5.501937 3.562967 2.556026 3.608965 23 C 8.786019 7.184748 5.606672 4.706807 5.825931 24 C 8.968064 7.606335 5.666941 4.772798 5.748176 25 C 10.324671 9.031846 6.987473 6.140734 7.022881 26 C 11.442083 10.006118 8.098152 7.267249 8.223404 27 C 12.700815 11.326657 9.333757 8.525220 9.418238 28 C 12.948108 11.755962 9.596192 8.809802 9.573123 29 C 11.978235 10.945871 8.685515 7.912897 8.569991 30 C 10.639248 9.576094 7.346324 6.542740 7.242260 31 C 14.317995 13.163541 10.968463 10.203218 10.926077 32 H 1.077335 3.125969 4.441443 5.199539 4.728760 33 H 3.142880 1.075933 2.840743 3.308822 3.995760 34 H 4.282107 3.495288 3.790393 2.785244 2.174722 35 H 5.598799 6.358745 6.126811 5.422442 3.867315 36 H 5.844247 5.198172 2.903765 2.187073 2.666866 37 H 9.624070 7.911681 6.513325 5.650287 6.786146 38 H 11.426884 9.846732 8.134370 7.308612 8.355217 39 H 13.573561 12.114415 10.208652 9.407717 10.344275 40 H 12.357073 11.479128 9.141029 8.408393 8.944433 41 H 9.923951 9.025102 6.717571 5.936746 6.512908 42 H 3.739528 3.331359 1.083224 2.176254 2.843717 43 H 4.119796 2.786503 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550703 4.677725 4.974500 4.273516 2.991215 22 C 4.497212 5.667529 6.084633 5.491587 4.283302 23 C 6.433449 7.632068 8.226981 7.791539 6.642432 24 C 6.547998 7.637602 8.002293 7.396747 6.291636 25 C 7.853338 8.855839 9.102864 8.433919 7.407386 26 C 8.964089 10.004528 10.345993 9.747424 8.710726 27 C 10.189050 11.167682 11.419667 10.775180 9.795627 28 C 10.430982 11.308475 11.391171 10.650548 9.754435 29 C 9.500118 10.312212 10.280141 9.467315 8.615190 30 C 8.177334 9.045236 9.079714 8.286936 7.365946 31 C 11.789945 12.620306 12.642759 11.881131 11.038018 32 H 4.729233 4.848763 5.041816 5.011860 4.815544 33 H 4.036449 5.143749 6.065115 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892157 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948716 4.855136 4.842917 3.902199 2.688040 37 H 7.290115 8.496612 9.169828 8.804050 7.668151 38 H 8.999378 10.108102 10.586741 10.078872 8.998286 39 H 11.063586 12.066987 12.379562 11.778190 10.786660 40 H 9.919648 10.634318 10.463402 9.584553 8.825385 41 H 7.519197 8.317532 8.238550 7.371674 6.491836 42 H 4.060298 5.003692 5.087461 4.185638 2.943757 43 H 4.395974 5.619329 6.096596 5.470389 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792431 3.598290 2.551850 1.467538 0.000000 26 C 6.004179 4.716135 3.012332 2.499826 1.397100 27 C 7.200493 5.971300 4.393824 3.765317 2.413226 28 C 7.394433 6.315386 5.204325 4.250429 2.783114 29 C 6.455594 5.537948 4.960780 3.745437 2.413816 30 C 5.092613 4.157583 3.789332 2.470633 1.398124 31 C 8.773063 7.727935 6.606958 5.678413 4.211122 32 H 6.503657 7.732525 9.807535 9.938760 11.272442 33 H 4.631630 5.287276 6.662880 7.261673 8.710586 34 H 3.879965 4.602662 6.243945 6.587561 7.955477 35 H 6.012229 7.084229 9.178127 8.922914 9.965463 36 H 1.080704 2.083065 4.441432 3.854081 4.912416 37 H 4.818310 3.473109 1.077488 2.232653 2.933935 38 H 6.183194 4.826871 2.704195 2.736409 2.159553 39 H 8.131415 6.855858 5.044654 4.638416 3.393148 40 H 6.937095 6.179308 5.903193 4.610612 3.394477 41 H 4.466058 3.771743 4.062182 2.659465 2.142663 42 H 2.683857 3.863076 6.046908 5.865848 7.061310 43 H 2.811375 3.521794 5.224711 5.426339 6.748050 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423532 13.663361 13.857825 12.841818 11.519272 33 H 9.571728 10.922359 11.468958 10.768542 9.397757 34 H 8.950864 10.230311 10.612001 9.794534 8.452737 35 H 11.205051 12.235168 12.155570 11.027882 9.879925 36 H 6.234438 7.305033 7.293900 6.206738 4.909738 37 H 2.874394 4.204696 5.250113 5.291916 4.306343 38 H 1.080104 2.124025 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256095 9.406226 9.520418 8.510187 7.224793 43 H 7.745608 8.999750 9.366539 8.566511 7.241164 31 32 33 34 35 31 C 0.000000 32 H 15.211906 0.000000 33 H 12.888570 4.154640 0.000000 34 H 11.997310 5.009410 3.572254 0.000000 35 H 13.365393 5.625240 7.019789 4.248423 0.000000 36 H 8.610301 6.655279 5.400993 4.512645 5.829792 37 H 6.580143 10.663072 7.284525 6.992197 10.106255 38 H 4.566832 12.441862 9.307470 8.857457 11.472561 39 H 2.665477 14.556778 11.644462 11.036679 13.196290 40 H 2.667042 13.167247 11.389166 10.313649 11.154564 41 H 4.582822 10.756419 8.957265 7.908341 9.025025 42 H 10.843714 4.579111 3.826538 4.525508 6.120839 43 H 10.742674 5.144391 2.779159 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585166 2.201497 0.000000 39 H 8.301856 4.644656 2.446031 0.000000 40 H 6.531428 6.313593 4.946141 4.292323 0.000000 41 H 4.104436 4.788716 4.288762 4.944385 2.472119 42 H 2.671296 7.015214 8.421315 10.333201 8.852950 43 H 3.371086 6.043238 7.693363 9.814024 9.103057 41 42 43 41 H 0.000000 42 H 6.493648 0.000000 43 H 6.735275 1.779717 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): 0.3356623 0.0584122 0.0556086 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 2821.9890375603 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 = 2821.9538474387 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= -0.000072 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 5. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3369 2667. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2171. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2534 363. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.77D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001234 -0.000000270 -0.000000569 2 9 -0.000001744 0.000002883 0.000000625 3 9 0.000001065 0.000000013 0.000000417 4 8 -0.000001639 0.000000084 -0.000000593 5 1 -0.000001759 0.000000688 -0.000000354 6 7 -0.000002496 -0.000000417 -0.000001131 7 7 -0.000000869 -0.000000653 -0.000000617 8 7 -0.000001236 -0.000000764 -0.000000806 9 7 0.000000598 -0.000000304 0.000000115 10 7 0.000003632 -0.000000761 0.000001051 11 6 -0.000001546 -0.000000436 -0.000000805 12 6 -0.000002142 -0.000000648 -0.000001143 13 6 -0.000000643 -0.000000957 -0.000000695 14 6 -0.000000699 -0.000000031 -0.000000336 15 6 -0.000000480 0.000000690 0.000000171 16 6 -0.000001193 0.000001497 0.000000224 17 6 -0.000001044 0.000002185 0.000000578 18 6 -0.000000158 0.000002188 0.000000918 19 6 0.000000551 0.000001573 0.000000843 20 6 0.000000333 0.000000680 0.000000485 21 6 0.000000030 -0.000000152 -0.000000032 22 6 -0.000000105 -0.000000228 -0.000000111 23 6 -0.000000579 -0.000000373 -0.000000436 24 6 0.000000366 -0.000000365 -0.000000066 25 6 0.000001020 -0.000000467 0.000000180 26 6 0.000000767 -0.000000607 0.000000022 27 6 0.000001420 -0.000000704 0.000000247 28 6 0.000002382 -0.000000617 0.000000654 29 6 0.000002682 -0.000000469 0.000000794 30 6 0.000001996 -0.000000406 0.000000576 31 6 0.000003077 -0.000000695 0.000000881 32 1 -0.000001542 -0.000000278 -0.000000713 33 1 -0.000002628 -0.000000713 -0.000001332 34 1 -0.000001926 0.000001506 -0.000000062 35 1 -0.000000024 0.000002812 0.000001258 36 1 0.000000751 -0.000000211 0.000000199 37 1 -0.000001019 -0.000000428 -0.000000610 38 1 0.000000025 -0.000000645 -0.000000263 39 1 0.000001224 -0.000000789 0.000000116 40 1 0.000003397 -0.000000429 0.000001110 41 1 0.000002202 -0.000000300 0.000000716 42 1 0.000000080 -0.000001189 -0.000000501 43 1 -0.000000890 -0.000001495 -0.000001005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003632 RMS 0.000001161 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 0.000000022 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= -2.73D-12 DEPred=-1.19D-11 R= 2.29D-01 Trust test= 2.29D-01 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00089 0.00346 0.00512 0.00618 0.00961 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01973 0.02088 0.02119 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02326 0.02383 0.02478 0.02504 0.02517 Eigenvalues --- 0.02724 0.02939 0.03939 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07141 0.07338 Eigenvalues --- 0.07947 0.08365 0.09125 0.11870 0.12707 Eigenvalues --- 0.14211 0.15808 0.15870 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16099 Eigenvalues --- 0.16142 0.16756 0.20178 0.21427 0.22088 Eigenvalues --- 0.22718 0.23006 0.23188 0.23739 0.23818 Eigenvalues --- 0.24025 0.24399 0.24804 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33117 0.34248 0.34730 Eigenvalues --- 0.34949 0.35365 0.35519 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38014 0.40979 Eigenvalues --- 0.41089 0.41391 0.42084 0.42497 0.42970 Eigenvalues --- 0.44026 0.45216 0.45580 0.46210 0.46382 Eigenvalues --- 0.46631 0.47178 0.47474 0.47844 0.49753 Eigenvalues --- 0.50297 0.52079 0.52447 0.52611 0.53458 Eigenvalues --- 0.53977 0.54752 0.55082 0.57035 0.57640 Eigenvalues --- 0.60902 0.67164 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-1.10148559D-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: 0.46914 0.53086 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002540 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 3.33857 -0.00000 -0.00000 0.00000 -0.00000 3.33857 R2 3.16845 -0.00000 0.00000 -0.00000 0.00000 3.16845 R3 2.54961 0.00000 -0.00000 -0.00000 -0.00000 2.54961 R4 2.60348 0.00000 0.00000 0.00000 0.00000 2.60348 R5 1.82366 -0.00000 -0.00000 0.00000 -0.00000 1.82366 R6 2.66043 0.00000 -0.00000 -0.00000 -0.00000 2.66043 R7 2.56481 -0.00000 0.00000 -0.00000 0.00000 2.56481 R8 2.49036 -0.00000 -0.00000 0.00000 -0.00000 2.49036 R9 2.55377 -0.00000 -0.00000 0.00000 -0.00000 2.55377 R10 2.48893 -0.00000 -0.00000 0.00000 -0.00000 2.48893 R11 2.53972 0.00000 0.00000 -0.00000 0.00000 2.53972 R12 2.71945 -0.00000 -0.00000 0.00000 -0.00000 2.71945 R13 2.53348 -0.00000 -0.00000 0.00000 -0.00000 2.53348 R14 2.51833 -0.00000 0.00000 -0.00000 0.00000 2.51833 R15 2.19015 -0.00000 0.00000 -0.00000 0.00000 2.19015 R16 2.03587 -0.00000 -0.00000 -0.00000 -0.00000 2.03587 R17 2.03322 -0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92227 0.00000 -0.00000 -0.00000 -0.00000 2.92227 R19 2.04700 -0.00000 -0.00000 0.00000 -0.00000 2.04700 R20 2.05588 0.00000 -0.00000 0.00000 -0.00000 2.05588 R21 2.93882 -0.00000 -0.00000 -0.00000 -0.00000 2.93882 R22 2.78266 0.00000 0.00000 0.00000 0.00000 2.78266 R23 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R24 2.62786 0.00000 0.00000 0.00000 0.00000 2.62786 R25 2.61310 0.00000 -0.00000 -0.00000 -0.00000 2.61310 R26 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R27 2.63003 0.00000 0.00000 -0.00000 0.00000 2.63003 R28 2.61775 0.00000 0.00000 -0.00000 0.00000 2.61775 R29 2.05252 -0.00000 -0.00000 -0.00000 -0.00000 2.05252 R30 2.58171 0.00000 0.00000 0.00000 0.00000 2.58171 R31 2.60113 -0.00000 0.00000 0.00000 0.00000 2.60113 R32 2.04223 -0.00000 0.00000 0.00000 0.00000 2.04223 R33 2.65333 0.00000 0.00000 -0.00000 0.00000 2.65333 R34 2.03616 -0.00000 -0.00000 -0.00000 -0.00000 2.03616 R35 2.77325 0.00000 0.00000 -0.00000 0.00000 2.77325 R36 2.64014 0.00000 0.00000 -0.00000 0.00000 2.64014 R37 2.64207 0.00000 0.00000 -0.00000 0.00000 2.64207 R38 2.61230 0.00000 -0.00000 0.00000 -0.00000 2.61230 R39 2.04110 -0.00000 -0.00000 -0.00000 -0.00000 2.04110 R40 2.64058 0.00000 -0.00000 0.00000 -0.00000 2.64058 R41 2.04052 -0.00000 -0.00000 0.00000 -0.00000 2.04052 R42 2.64229 0.00000 0.00000 0.00000 0.00000 2.64229 R43 2.69855 0.00000 -0.00000 0.00000 -0.00000 2.69855 R44 2.61004 0.00000 -0.00000 0.00000 -0.00000 2.61004 R45 2.04086 0.00000 -0.00000 0.00000 -0.00000 2.04086 R46 2.04025 -0.00000 -0.00000 -0.00000 -0.00000 2.04025 A1 1.55281 -0.00000 0.00000 -0.00000 0.00000 1.55281 A2 1.90712 0.00000 0.00000 -0.00000 0.00000 1.90712 A3 1.78887 -0.00000 -0.00000 0.00000 -0.00000 1.78887 A4 1.78510 0.00000 0.00000 -0.00000 0.00000 1.78510 A5 1.91589 -0.00000 -0.00000 0.00000 -0.00000 1.91589 A6 2.10724 -0.00000 -0.00000 -0.00000 -0.00000 2.10724 A7 2.25339 0.00000 0.00000 -0.00000 0.00000 2.25339 A8 1.95723 -0.00000 0.00000 0.00000 0.00000 1.95723 A9 2.01034 -0.00000 -0.00000 0.00000 -0.00000 2.01034 A10 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 -0.00000 -0.00000 -0.00000 -0.00000 2.12192 A12 1.92446 0.00000 0.00000 -0.00000 0.00000 1.92446 A13 2.21970 -0.00000 -0.00000 -0.00000 -0.00000 2.21970 A14 2.13902 -0.00000 0.00000 0.00000 0.00000 2.13902 A15 1.92989 0.00000 -0.00000 -0.00000 -0.00000 1.92989 A16 1.87877 -0.00000 0.00000 0.00000 0.00000 1.87877 A17 1.91740 0.00000 0.00000 -0.00000 0.00000 1.91740 A18 1.92798 -0.00000 0.00000 -0.00000 0.00000 1.92798 A19 1.88826 -0.00000 -0.00000 0.00000 -0.00000 1.88826 A20 1.92181 -0.00000 -0.00000 0.00000 -0.00000 1.92181 A21 1.83125 0.00000 -0.00000 -0.00000 -0.00000 1.83125 A22 1.95281 -0.00000 -0.00000 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0.00000 -0.00000 0.00000 3.13365 D77 -3.13332 0.00000 -0.00000 0.00000 -0.00000 -3.13333 D78 -0.00141 -0.00000 -0.00000 0.00000 -0.00000 -0.00141 D79 -3.08869 -0.00000 -0.00004 -0.00000 -0.00004 -3.08873 D80 0.05396 -0.00000 -0.00004 -0.00000 -0.00004 0.05392 D81 0.06314 -0.00000 -0.00004 0.00000 -0.00004 0.06310 D82 -3.07740 -0.00000 -0.00004 0.00000 -0.00004 -3.07744 D83 -3.13849 0.00000 0.00000 -0.00000 0.00000 -3.13849 D84 0.00762 -0.00000 -0.00000 0.00000 -0.00000 0.00762 D85 0.00205 0.00000 -0.00000 -0.00000 -0.00000 0.00205 D86 -3.13503 -0.00000 -0.00000 -0.00000 -0.00000 -3.13503 D87 3.13865 0.00000 -0.00000 0.00000 -0.00000 3.13865 D88 -0.00152 -0.00000 -0.00000 -0.00000 -0.00000 -0.00152 D89 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D90 3.14110 -0.00000 0.00000 -0.00000 0.00000 3.14110 D91 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D92 -3.14097 -0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D93 3.13654 0.00000 0.00000 0.00000 0.00000 3.13655 D94 -0.00380 0.00000 0.00000 -0.00000 0.00000 -0.00380 D95 -0.00096 0.00000 0.00000 -0.00000 0.00000 -0.00096 D96 3.14090 0.00000 -0.00000 -0.00000 -0.00000 3.14090 D97 3.13939 0.00000 0.00000 0.00000 0.00000 3.13939 D98 -0.00194 0.00000 0.00000 -0.00000 0.00000 -0.00193 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 -0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D103 0.00035 -0.00000 -0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 0.00000 -0.00000 -0.00000 -0.00000 3.14051 D105 -3.14053 -0.00000 -0.00000 0.00000 -0.00000 -3.14053 D106 -0.00037 0.00000 -0.00000 0.00000 -0.00000 -0.00037 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 0.000025 0.000004 NO Predicted change in Energy=-1.095366D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232988 5.345030 7.761932 2 9 0 -0.190506 7.364957 1.404118 3 9 0 2.984921 10.101591 4.850508 4 8 0 2.750453 5.900376 5.089308 5 1 0 1.807513 5.708604 5.015877 6 7 0 4.881589 6.221706 1.538581 7 7 0 4.823725 8.230827 2.567277 8 7 0 4.701906 7.230225 3.467404 9 7 0 1.897488 7.717778 8.766771 10 7 0 -0.126121 9.166919 15.928871 11 6 0 4.932427 7.573718 1.431012 12 6 0 4.726899 6.044479 2.835256 13 6 0 4.432866 7.515265 4.852069 14 6 0 2.936210 7.293472 5.171724 15 6 0 2.054724 8.057731 4.143423 16 6 0 1.276309 7.346434 3.231456 17 6 0 0.556280 8.057446 2.289046 18 6 0 0.540327 9.448888 2.264294 19 6 0 1.343761 10.158564 3.141664 20 6 0 2.091771 9.443500 4.033641 21 6 0 2.580966 7.822247 6.499323 22 6 0 2.227450 7.106036 7.620355 23 6 0 1.797229 5.503446 9.373219 24 6 0 1.660099 6.849269 9.749259 25 6 0 1.279789 7.324117 11.084756 26 6 0 1.086458 6.437881 12.147346 27 6 0 0.724788 6.907748 13.396091 28 6 0 0.552448 8.280026 13.595321 29 6 0 0.745417 9.175293 12.538751 30 6 0 1.106518 8.695444 11.294968 31 6 0 0.178046 8.769363 14.883568 32 1 0 5.059811 8.087031 0.492431 33 1 0 4.632986 5.108150 3.356888 34 1 0 1.257847 6.267788 3.199757 35 1 0 -0.142547 9.934026 1.572889 36 1 0 2.587619 8.896363 6.618275 37 1 0 1.651086 4.629205 9.985857 38 1 0 1.220071 5.374658 12.011964 39 1 0 0.576746 6.220012 14.215274 40 1 0 0.611339 10.235034 12.697892 41 1 0 1.257339 9.376959 10.471289 42 1 0 4.710497 8.546193 5.035053 43 1 0 5.017466 6.852207 5.486245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097551 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802505 4.447515 4.551040 0.965040 0.000000 6 N 6.820099 5.201082 5.442400 4.153633 4.669561 7 N 6.482607 5.219692 3.477657 4.011247 4.631931 8 N 5.300235 5.311403 3.620187 2.864829 3.618095 9 N 2.598499 7.661127 4.711920 4.189777 4.256065 10 N 9.320468 14.636245 11.544796 11.680800 11.610010 11 C 7.234264 5.127255 4.677165 4.576486 5.108326 12 C 5.566054 5.288922 4.853440 3.001309 3.659335 13 C 4.244608 5.769448 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407840 1.951935 15 C 4.525940 3.608988 2.354272 2.456200 2.518072 16 C 5.044409 2.343300 3.623751 2.777732 2.479681 17 C 6.334116 1.349196 4.078959 4.160386 3.810282 18 C 7.066171 2.369977 3.618088 5.045523 4.813179 19 C 6.731100 3.630053 2.369978 4.889199 4.850761 20 C 5.542342 4.055062 1.377704 3.755267 3.872343 21 C 2.802119 5.818187 2.842038 2.389656 2.695613 22 C 1.766696 6.674966 4.149599 2.851902 2.985376 23 C 1.676672 8.421573 6.558084 4.406595 4.362182 24 C 2.557422 8.563414 6.027479 4.878976 4.871114 25 C 3.983282 9.791741 7.034749 6.335241 6.302354 26 C 4.662694 10.858502 8.382767 7.271430 7.204834 27 C 6.038254 12.035541 9.398714 8.609341 8.534532 28 C 6.742911 12.248052 9.257796 9.101989 9.044018 29 C 6.300935 11.319599 8.061172 8.380897 8.351025 30 C 4.997655 10.063865 6.858331 7.001795 6.988533 31 C 8.164959 13.557425 10.503128 10.525013 10.459194 32 H 8.267717 5.377583 5.230339 5.589801 6.057716 33 H 5.022003 5.672087 5.466395 2.678215 3.331079 34 H 4.755609 2.554570 4.517278 2.435830 1.978158 35 H 8.062648 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103329 2.176103 3.367520 3.652130 37 H 2.407666 9.193588 7.622200 5.176936 5.088249 38 H 4.369171 10.884734 8.760425 7.109262 7.028645 39 H 6.719699 12.885080 10.419443 9.386715 9.295441 40 H 7.134815 11.680310 8.199582 9.014190 8.996264 41 H 4.954690 9.399893 5.924762 6.578885 6.597047 42 H 4.880714 6.212797 2.330436 3.293185 4.059507 43 H 3.899187 6.636991 3.885086 2.490561 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961773 6.874577 6.015460 0.000000 10 N 15.518759 14.279686 13.503658 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781472 14.308885 13 C 3.585227 2.425917 1.439071 4.668410 12.091645 14 C 4.258276 3.350297 2.454870 3.766078 11.340365 15 C 4.259972 3.190857 2.854705 4.638495 12.036742 16 C 4.138706 3.715838 3.435679 5.582425 12.903694 17 C 4.758302 4.280018 4.388512 6.623831 13.701877 18 C 5.457831 4.463515 4.867101 6.864462 13.683724 19 C 5.530367 4.019482 4.467484 6.156775 12.909553 20 C 4.938458 3.329320 3.468720 5.041665 12.103389 21 C 5.697680 4.545096 3.747187 2.370522 9.902163 22 C 6.694362 5.791321 4.835841 1.340661 8.877948 23 C 8.450487 7.932158 6.804232 2.298064 7.752218 24 C 8.842345 7.968569 6.989951 1.332645 6.837375 25 C 10.262443 9.269793 8.351273 2.430962 5.370098 26 C 11.269235 10.438369 9.436137 3.704618 4.818498 27 C 12.583728 11.653971 10.700481 4.843757 3.498982 28 C 12.974711 11.826410 10.995216 5.043823 2.586985 29 C 12.117563 10.814569 10.085952 4.204694 3.500366 30 C 10.749773 9.497688 8.737530 2.823693 4.818168 31 C 14.377155 13.174346 12.375907 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865740 16.320040 33 H 2.146638 3.226606 2.126069 6.599996 14.041989 34 H 3.986620 4.119349 3.586009 5.788200 13.128239 35 H 6.246954 5.343552 5.862461 7.799066 14.376471 36 H 6.182183 4.674793 4.144178 2.545855 9.701793 37 H 9.183065 8.835873 7.652649 3.329590 7.685618 38 H 11.127262 10.504577 9.411472 4.059604 5.615660 39 H 13.387689 12.560097 11.556564 5.802917 3.480617 40 H 12.604447 11.153045 10.533923 4.841949 3.481945 41 H 10.143179 8.746778 8.094931 2.463341 5.634118 42 H 4.202122 2.490420 2.046795 4.746052 11.935386 43 H 4.000006 3.233961 2.078026 4.609266 11.868565 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249276 3.197754 1.546399 0.000000 15 C 3.984046 3.592354 2.540080 1.555157 0.000000 16 C 4.081722 3.709263 3.552287 2.553961 1.394116 17 C 4.485629 4.663093 4.678778 3.815436 2.384124 18 C 4.847799 5.426175 5.058392 4.340417 2.785649 19 C 4.741970 5.335279 4.410792 3.855618 2.433616 20 C 4.282416 4.464681 3.141439 2.575060 1.390604 21 C 5.592756 4.603355 2.497442 1.472522 2.425417 22 C 6.770790 5.501938 3.562968 2.556026 3.608963 23 C 8.786020 7.184751 5.606675 4.706807 5.825928 24 C 8.968065 7.606338 5.666944 4.772798 5.748173 25 C 10.324672 9.031849 6.987476 6.140734 7.022878 26 C 11.442091 10.006128 8.098166 7.267251 8.223396 27 C 12.700822 11.326666 9.333769 8.525221 9.418230 28 C 12.948108 11.755965 9.596195 8.809801 9.573119 29 C 11.978229 10.945867 8.685508 7.912895 8.569991 30 C 10.639242 9.576090 7.346316 6.542738 7.242262 31 C 14.317995 13.163544 10.968466 10.203218 10.926072 32 H 1.077335 3.125969 4.441443 5.199538 4.728758 33 H 3.142880 1.075933 2.840743 3.308823 3.995761 34 H 4.282108 3.495289 3.790393 2.785244 2.174722 35 H 5.598798 6.358745 6.126812 5.422442 3.867315 36 H 5.844246 5.198172 2.903765 2.187073 2.666865 37 H 9.624071 7.911683 6.513327 5.650287 6.786144 38 H 11.426898 9.846749 8.134393 7.308616 8.355206 39 H 13.573571 12.114429 10.208670 9.407719 10.344264 40 H 12.357063 11.479119 9.141015 8.408390 8.944436 41 H 9.923938 9.025091 6.717552 5.936743 6.512915 42 H 3.739528 3.331358 1.083224 2.176254 2.843717 43 H 4.119797 2.786502 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550702 4.677724 4.974499 4.273515 2.991215 22 C 4.497210 5.667526 6.084631 5.491585 4.283301 23 C 6.433445 7.632062 8.226976 7.791536 6.642430 24 C 6.547993 7.637596 8.002287 7.396743 6.291634 25 C 7.853332 8.855831 9.102857 8.433913 7.407383 26 C 8.964073 10.004507 10.345972 9.747410 8.710719 27 C 10.189034 11.167661 11.419646 10.775166 9.795619 28 C 10.430976 11.308466 11.391161 10.650541 9.754430 29 C 9.500121 10.312216 10.280145 9.467316 8.615190 30 C 8.177339 9.045243 9.079720 8.286939 7.365947 31 C 11.789937 12.620296 12.642748 11.881123 11.038013 32 H 4.729232 4.848761 5.041814 5.011857 4.815541 33 H 4.036450 5.143750 6.065116 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948716 4.855135 4.842916 3.902199 2.688039 37 H 7.290111 8.496607 9.169823 8.804047 7.668150 38 H 8.999354 10.108071 10.586712 10.078853 8.998276 39 H 11.063564 12.066958 12.379534 11.778172 10.786650 40 H 9.919657 10.634331 10.463414 9.584560 8.825387 41 H 7.519213 8.317553 8.238570 7.371687 6.491842 42 H 4.060299 5.003693 5.087463 4.185639 2.943758 43 H 4.395974 5.619329 6.096596 5.470390 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792430 3.598290 2.551851 1.467538 0.000000 26 C 6.004181 4.716136 3.012332 2.499826 1.397100 27 C 7.200494 5.971301 4.393824 3.765318 2.413226 28 C 7.394432 6.315386 5.204327 4.250429 2.783114 29 C 6.455592 5.537947 4.960782 3.745437 2.413816 30 C 5.092610 4.157581 3.789334 2.470634 1.398124 31 C 8.773062 7.727935 6.606960 5.678414 4.211122 32 H 6.503655 7.732524 9.807536 9.938760 11.272442 33 H 4.631631 5.287278 6.662884 7.261677 8.710590 34 H 3.879964 4.602660 6.243940 6.587556 7.955471 35 H 6.012228 7.084226 9.178121 8.922907 9.965454 36 H 1.080704 2.083065 4.441432 3.854082 4.912416 37 H 4.818310 3.473108 1.077488 2.232654 2.933937 38 H 6.183198 4.826874 2.704195 2.736410 2.159553 39 H 8.131417 6.855859 5.044654 4.638417 3.393148 40 H 6.937091 6.179306 5.903195 4.610612 3.394477 41 H 4.466053 3.771741 4.062184 2.659465 2.142663 42 H 2.683857 3.863078 6.046911 5.865852 7.061313 43 H 2.811376 3.521796 5.224716 5.426344 6.748056 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423538 13.663366 13.857824 12.841812 11.519266 33 H 9.571740 10.922370 11.468962 10.768540 9.397753 34 H 8.950847 10.230295 10.611995 9.794538 8.452742 35 H 11.205027 12.235143 12.155558 11.027886 9.879932 36 H 6.234441 7.305034 7.293899 6.206734 4.909734 37 H 2.874395 4.204698 5.250117 5.291920 4.306347 38 H 1.080104 2.124025 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256111 9.406240 9.520421 8.510177 7.224782 43 H 7.745629 8.999769 9.366545 8.566503 7.241153 31 32 33 34 35 31 C 0.000000 32 H 15.211905 0.000000 33 H 12.888574 4.154640 0.000000 34 H 11.997304 5.009410 3.572256 0.000000 35 H 13.365381 5.625238 7.019789 4.248423 0.000000 36 H 8.610299 6.655277 5.400994 4.512645 5.829791 37 H 6.580147 10.663072 7.284528 6.992192 10.106249 38 H 4.566832 12.441873 9.307489 8.857432 11.472526 39 H 2.665477 14.556787 11.644478 11.036657 13.196256 40 H 2.667042 13.167236 11.389159 10.313660 11.154579 41 H 4.582822 10.756408 8.957255 7.908357 9.025049 42 H 10.843716 4.579111 3.826537 4.525509 6.120840 43 H 10.742680 5.144391 2.779158 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585171 2.201495 0.000000 39 H 8.301859 4.644657 2.446030 0.000000 40 H 6.531422 6.313598 4.946141 4.292323 0.000000 41 H 4.104428 4.788720 4.288762 4.944385 2.472119 42 H 2.671296 7.015216 8.421342 10.333222 8.852931 43 H 3.371087 6.043241 7.693398 9.814052 9.103040 41 42 43 41 H 0.000000 42 H 6.493623 0.000000 43 H 6.735250 1.779717 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): 0.3356620 0.0584122 0.0556087 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 2821.9891773281 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 = 2821.9539872048 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= 0.000038 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3194. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2794 1210. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1466. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2419 2176. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.54D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001202 -0.000000257 -0.000000591 2 9 -0.000001741 0.000002891 0.000000626 3 9 0.000001007 -0.000000038 0.000000367 4 8 -0.000001622 0.000000069 -0.000000591 5 1 -0.000001761 0.000000704 -0.000000363 6 7 -0.000002440 -0.000000429 -0.000001125 7 7 -0.000000843 -0.000000637 -0.000000613 8 7 -0.000001228 -0.000000791 -0.000000825 9 7 0.000000625 -0.000000286 0.000000107 10 7 0.000003632 -0.000000756 0.000001068 11 6 -0.000001598 -0.000000424 -0.000000805 12 6 -0.000002182 -0.000000647 -0.000001126 13 6 -0.000000642 -0.000000955 -0.000000672 14 6 -0.000000693 -0.000000080 -0.000000290 15 6 -0.000000505 0.000000791 0.000000137 16 6 -0.000001229 0.000001487 0.000000191 17 6 -0.000001035 0.000002175 0.000000585 18 6 -0.000000140 0.000002212 0.000000933 19 6 0.000000589 0.000001435 0.000000899 20 6 0.000000379 0.000000789 0.000000490 21 6 0.000000032 -0.000000165 -0.000000060 22 6 -0.000000104 -0.000000214 -0.000000148 23 6 -0.000000639 -0.000000375 -0.000000403 24 6 0.000000342 -0.000000380 -0.000000029 25 6 0.000001040 -0.000000467 0.000000190 26 6 0.000000776 -0.000000604 0.000000035 27 6 0.000001442 -0.000000659 0.000000253 28 6 0.000002382 -0.000000611 0.000000645 29 6 0.000002648 -0.000000496 0.000000822 30 6 0.000001978 -0.000000400 0.000000591 31 6 0.000003086 -0.000000714 0.000000824 32 1 -0.000001537 -0.000000279 -0.000000717 33 1 -0.000002634 -0.000000712 -0.000001333 34 1 -0.000001929 0.000001505 -0.000000066 35 1 -0.000000035 0.000002820 0.000001245 36 1 0.000000761 -0.000000203 0.000000201 37 1 -0.000001024 -0.000000438 -0.000000583 38 1 0.000000051 -0.000000660 -0.000000277 39 1 0.000001237 -0.000000788 0.000000117 40 1 0.000003386 -0.000000440 0.000001103 41 1 0.000002185 -0.000000298 0.000000702 42 1 0.000000075 -0.000001181 -0.000000501 43 1 -0.000000891 -0.000001491 -0.000001012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003632 RMS 0.000001160 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 0.000000008 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= -1.86D-11 DEPred=-1.10D-11 R= 1.70D+00 Trust test= 1.70D+00 RLast= 8.35D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00089 0.00346 0.00512 0.00618 0.00961 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01973 0.02088 0.02119 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02326 0.02383 0.02478 0.02504 0.02517 Eigenvalues --- 0.02724 0.02939 0.03939 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07141 0.07338 Eigenvalues --- 0.07947 0.08365 0.09125 0.11870 0.12707 Eigenvalues --- 0.14211 0.15808 0.15870 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16099 Eigenvalues --- 0.16142 0.16756 0.20178 0.21427 0.22088 Eigenvalues --- 0.22718 0.23006 0.23188 0.23739 0.23818 Eigenvalues --- 0.24025 0.24399 0.24804 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33117 0.34248 0.34730 Eigenvalues --- 0.34949 0.35365 0.35519 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38014 0.40979 Eigenvalues --- 0.41089 0.41391 0.42084 0.42497 0.42970 Eigenvalues --- 0.44026 0.45216 0.45580 0.46210 0.46382 Eigenvalues --- 0.46631 0.47178 0.47474 0.47844 0.49753 Eigenvalues --- 0.50297 0.52079 0.52447 0.52611 0.53458 Eigenvalues --- 0.53977 0.54752 0.55082 0.57035 0.57640 Eigenvalues --- 0.60902 0.67164 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-1.19937299D-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= 8.93653451D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001720 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 3.33857 0.00000 0.00000 0.00000 0.00000 3.33857 R2 3.16845 0.00000 0.00000 0.00000 0.00000 3.16845 R3 2.54961 0.00000 0.00000 0.00000 0.00000 2.54961 R4 2.60348 -0.00000 0.00000 -0.00000 -0.00000 2.60348 R5 1.82366 -0.00000 0.00000 0.00000 0.00000 1.82366 R6 2.66043 0.00000 0.00000 0.00000 0.00000 2.66043 R7 2.56481 0.00000 0.00000 -0.00000 -0.00000 2.56481 R8 2.49036 -0.00000 0.00000 0.00000 0.00000 2.49036 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48893 0.00000 0.00000 0.00000 0.00000 2.48893 R11 2.53972 -0.00000 0.00000 -0.00000 -0.00000 2.53972 R12 2.71945 0.00000 0.00000 0.00000 0.00000 2.71945 R13 2.53348 0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.51833 0.00000 0.00000 -0.00000 -0.00000 2.51833 R15 2.19015 0.00000 0.00000 0.00000 0.00000 2.19015 R16 2.03587 0.00000 0.00000 0.00000 0.00000 2.03587 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92227 -0.00000 0.00000 0.00000 0.00000 2.92227 R19 2.04700 -0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05588 -0.00000 0.00000 0.00000 0.00000 2.05588 R21 2.93882 0.00000 0.00000 0.00000 0.00000 2.93882 R22 2.78266 -0.00000 0.00000 -0.00000 -0.00000 2.78266 R23 2.63450 0.00000 0.00000 -0.00000 -0.00000 2.63450 R24 2.62786 -0.00000 0.00000 -0.00000 -0.00000 2.62786 R25 2.61310 -0.00000 0.00000 0.00000 0.00000 2.61310 R26 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R27 2.63003 0.00000 0.00000 -0.00000 -0.00000 2.63003 R28 2.61775 0.00000 0.00000 0.00000 0.00000 2.61775 R29 2.05252 0.00000 0.00000 0.00000 0.00000 2.05252 R30 2.58171 -0.00000 0.00000 -0.00000 -0.00000 2.58171 R31 2.60113 -0.00000 0.00000 -0.00000 -0.00000 2.60113 R32 2.04223 -0.00000 0.00000 -0.00000 -0.00000 2.04223 R33 2.65333 0.00000 0.00000 -0.00000 -0.00000 2.65333 R34 2.03616 0.00000 0.00000 0.00000 0.00000 2.03616 R35 2.77325 0.00000 0.00000 -0.00000 -0.00000 2.77325 R36 2.64014 -0.00000 0.00000 0.00000 0.00000 2.64014 R37 2.64207 0.00000 0.00000 -0.00000 -0.00000 2.64207 R38 2.61230 -0.00000 0.00000 0.00000 0.00000 2.61230 R39 2.04110 0.00000 0.00000 0.00000 0.00000 2.04110 R40 2.64058 -0.00000 0.00000 -0.00000 -0.00000 2.64058 R41 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R42 2.64229 -0.00000 0.00000 -0.00000 -0.00000 2.64229 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R45 2.04086 -0.00000 0.00000 -0.00000 -0.00000 2.04086 R46 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 A1 1.55281 0.00000 0.00000 -0.00000 -0.00000 1.55281 A2 1.90712 -0.00000 0.00000 -0.00000 -0.00000 1.90712 A3 1.78887 -0.00000 0.00000 0.00000 0.00000 1.78887 A4 1.78510 -0.00000 0.00000 -0.00000 -0.00000 1.78510 A5 1.91589 0.00000 0.00000 0.00000 0.00000 1.91589 A6 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A7 2.25339 -0.00000 0.00000 0.00000 0.00000 2.25339 A8 1.95723 0.00000 0.00000 -0.00000 -0.00000 1.95723 A9 2.01034 0.00000 0.00000 0.00000 0.00000 2.01034 A10 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A11 2.12192 0.00000 0.00000 0.00000 0.00000 2.12192 A12 1.92446 0.00000 0.00000 -0.00000 -0.00000 1.92446 A13 2.21970 -0.00000 0.00000 0.00000 0.00000 2.21970 A14 2.13902 -0.00000 0.00000 -0.00000 -0.00000 2.13902 A15 1.92989 -0.00000 0.00000 0.00000 0.00000 1.92989 A16 1.87877 0.00000 0.00000 -0.00000 -0.00000 1.87877 A17 1.91740 -0.00000 0.00000 0.00000 0.00000 1.91740 A18 1.92798 0.00000 0.00000 -0.00000 -0.00000 1.92798 A19 1.88826 -0.00000 0.00000 0.00000 0.00000 1.88826 A20 1.92181 0.00000 0.00000 0.00000 0.00000 1.92181 A21 1.83125 -0.00000 0.00000 0.00000 0.00000 1.83125 A22 1.95281 0.00000 0.00000 0.00000 0.00000 1.95281 A23 1.95658 -0.00000 0.00000 -0.00000 -0.00000 1.95658 A24 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A25 1.94803 0.00000 0.00000 -0.00000 -0.00000 1.94803 A26 1.85764 -0.00000 0.00000 0.00000 0.00000 1.85764 A27 2.09242 0.00000 0.00000 -0.00000 -0.00000 2.09242 A28 2.12566 -0.00000 0.00000 -0.00000 -0.00000 2.12566 A29 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 A30 2.06487 -0.00000 0.00000 0.00000 0.00000 2.06487 A31 2.13967 0.00000 0.00000 -0.00000 -0.00000 2.13967 A32 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A33 2.06157 0.00000 0.00000 0.00000 0.00000 2.06157 A34 2.08879 0.00000 0.00000 0.00000 0.00000 2.08879 A35 2.13195 -0.00000 0.00000 -0.00000 -0.00000 2.13195 A36 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A37 2.05453 0.00000 0.00000 0.00000 0.00000 2.05453 A38 2.14004 0.00000 0.00000 0.00000 0.00000 2.14004 A39 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 A40 2.03362 -0.00000 0.00000 0.00000 0.00000 2.03362 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.16342 -0.00000 0.00000 -0.00000 -0.00000 2.16342 A43 2.22609 -0.00000 0.00000 -0.00000 -0.00000 2.22609 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01429 0.00000 0.00000 -0.00000 -0.00000 2.01429 A46 1.96825 -0.00000 0.00000 0.00000 0.00000 1.96825 A47 2.19335 -0.00000 0.00000 -0.00000 -0.00000 2.19335 A48 2.12024 0.00000 0.00000 -0.00000 -0.00000 2.12024 A49 1.95338 -0.00000 0.00000 -0.00000 -0.00000 1.95338 A50 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A51 2.22961 0.00000 0.00000 -0.00000 -0.00000 2.22961 A52 1.99306 -0.00000 0.00000 0.00000 0.00000 1.99306 A53 2.10157 0.00000 0.00000 0.00000 0.00000 2.10157 A54 2.18851 -0.00000 0.00000 -0.00000 -0.00000 2.18851 A55 2.12087 0.00000 0.00000 -0.00000 -0.00000 2.12087 A56 2.07865 0.00000 0.00000 0.00000 0.00000 2.07865 A57 2.08366 -0.00000 0.00000 0.00000 0.00000 2.08366 A58 2.10324 -0.00000 0.00000 -0.00000 -0.00000 2.10324 A59 2.10828 0.00000 0.00000 -0.00000 -0.00000 2.10828 A60 2.07165 0.00000 0.00000 0.00000 0.00000 2.07166 A61 2.08848 0.00000 0.00000 -0.00000 -0.00000 2.08848 A62 2.09983 -0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09488 0.00000 0.00000 0.00000 0.00000 2.09488 A64 2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A65 2.09150 -0.00000 0.00000 -0.00000 -0.00000 2.09150 A66 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A67 2.08761 0.00000 0.00000 -0.00000 -0.00000 2.08761 A68 2.09416 0.00000 0.00000 0.00000 0.00000 2.09416 A69 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A70 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A71 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A73 3.14200 -0.00000 0.00000 0.00000 0.00000 3.14200 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00594 -0.00000 0.00000 -0.00000 -0.00000 -0.00594 D2 3.08046 -0.00000 0.00000 -0.00000 -0.00000 3.08046 D3 0.00231 0.00000 0.00000 -0.00000 -0.00000 0.00231 D4 3.13792 0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.84931 0.00000 0.00000 -0.00000 -0.00000 -2.84931 D6 -0.76889 -0.00000 0.00000 -0.00000 -0.00000 -0.76889 D7 1.31659 0.00000 0.00000 0.00000 0.00000 1.31659 D8 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D9 3.13666 -0.00000 0.00000 -0.00000 -0.00000 3.13666 D10 -0.01124 -0.00000 0.00000 -0.00000 -0.00000 -0.01124 D11 3.13337 -0.00000 0.00000 -0.00000 -0.00000 3.13337 D12 -0.01275 -0.00000 0.00000 0.00000 0.00000 -0.01275 D13 -3.04142 -0.00000 0.00000 -0.00000 -0.00000 -3.04142 D14 0.00595 0.00000 0.00000 -0.00000 -0.00000 0.00595 D15 -3.12773 0.00000 0.00000 0.00000 0.00000 -3.12773 D16 0.01589 0.00000 0.00000 -0.00000 -0.00000 0.01589 D17 -3.12856 0.00000 0.00000 0.00000 0.00000 -3.12856 D18 3.03232 0.00000 0.00000 0.00000 0.00000 3.03233 D19 -0.11212 0.00000 0.00000 0.00000 0.00000 -0.11212 D20 1.76021 0.00000 0.00000 0.00000 0.00000 1.76021 D21 -0.34729 0.00000 0.00000 0.00000 0.00000 -0.34728 D22 -2.43999 0.00000 0.00000 0.00000 0.00000 -2.43999 D23 -1.24429 0.00000 0.00000 0.00000 0.00000 -1.24429 D24 2.93140 0.00000 0.00000 0.00000 0.00000 2.93140 D25 0.83869 0.00000 0.00000 0.00000 0.00000 0.83870 D26 0.00804 0.00000 0.00000 0.00000 0.00000 0.00804 D27 -3.08098 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D82 -3.07744 0.00000 0.00000 0.00003 0.00003 -3.07741 D83 -3.13849 -0.00000 0.00000 -0.00000 -0.00000 -3.13849 D84 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D85 0.00205 -0.00000 0.00000 0.00000 0.00000 0.00205 D86 -3.13503 0.00000 0.00000 0.00000 0.00000 -3.13503 D87 3.13865 -0.00000 0.00000 0.00000 0.00000 3.13865 D88 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D89 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D90 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D91 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D94 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D97 3.13939 -0.00000 0.00000 -0.00000 -0.00000 3.13939 D98 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D106 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.536060D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232977 5.345029 7.761930 2 9 0 -0.190502 7.364970 1.404111 3 9 0 2.984927 10.101590 4.850510 4 8 0 2.750444 5.900376 5.089307 5 1 0 1.807504 5.708607 5.015874 6 7 0 4.881588 6.221700 1.538583 7 7 0 4.823730 8.230821 2.567280 8 7 0 4.701905 7.230219 3.467406 9 7 0 1.897486 7.717779 8.766771 10 7 0 -0.126114 9.166917 15.928874 11 6 0 4.932431 7.573712 1.431015 12 6 0 4.726894 6.044473 2.835258 13 6 0 4.432864 7.515260 4.852071 14 6 0 2.936207 7.293471 5.171723 15 6 0 2.054725 8.057734 4.143422 16 6 0 1.276309 7.346440 3.231453 17 6 0 0.556285 8.057455 2.289042 18 6 0 0.540337 9.448898 2.264291 19 6 0 1.343771 10.158570 3.141663 20 6 0 2.091777 9.443504 4.033641 21 6 0 2.580963 7.822246 6.499323 22 6 0 2.227444 7.106036 7.620354 23 6 0 1.797221 5.503446 9.373218 24 6 0 1.660096 6.849270 9.749258 25 6 0 1.279788 7.324117 11.084756 26 6 0 1.086487 6.437883 12.147354 27 6 0 0.724820 6.907750 13.396100 28 6 0 0.552451 8.280025 13.595322 29 6 0 0.745389 9.175290 12.538745 30 6 0 1.106489 8.695441 11.294961 31 6 0 0.178051 8.769361 14.883571 32 1 0 5.059820 8.087025 0.492434 33 1 0 4.632976 5.108144 3.356889 34 1 0 1.257844 6.267795 3.199753 35 1 0 -0.142534 9.934038 1.572884 36 1 0 2.587619 8.896363 6.618275 37 1 0 1.651074 4.629206 9.985855 38 1 0 1.220125 5.374662 12.011977 39 1 0 0.576802 6.220016 14.215288 40 1 0 0.611288 10.235028 12.697881 41 1 0 1.257285 9.376954 10.471276 42 1 0 4.710498 8.546186 5.035055 43 1 0 5.017461 6.852199 5.486247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097554 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802506 4.447516 4.551040 0.965040 0.000000 6 N 6.820098 5.201082 5.442401 4.153633 4.669561 7 N 6.482606 5.219692 3.477659 4.011248 4.631932 8 N 5.300234 5.311403 3.620188 2.864829 3.618095 9 N 2.598499 7.661131 4.711920 4.189777 4.256066 10 N 9.320468 14.636253 11.544797 11.680800 11.610011 11 C 7.234263 5.127255 4.677167 4.576486 5.108326 12 C 5.566052 5.288921 4.853441 3.001309 3.659334 13 C 4.244606 5.769448 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407840 1.951935 15 C 4.525941 3.608988 2.354272 2.456200 2.518072 16 C 5.044411 2.343300 3.623751 2.777732 2.479682 17 C 6.334118 1.349196 4.078959 4.160386 3.810282 18 C 7.066173 2.369977 3.618088 5.045523 4.813179 19 C 6.731102 3.630053 2.369978 4.889199 4.850761 20 C 5.542343 4.055062 1.377704 3.755267 3.872343 21 C 2.802119 5.818187 2.842038 2.389656 2.695613 22 C 1.766697 6.674968 4.149598 2.851902 2.985377 23 C 1.676672 8.421578 6.558084 4.406595 4.362183 24 C 2.557422 8.563419 6.027479 4.878976 4.871116 25 C 3.983282 9.791747 7.034749 6.335241 6.302356 26 C 4.662694 10.858520 8.382766 7.271430 7.204840 27 C 6.038253 12.035558 9.398713 8.609342 8.534538 28 C 6.742910 12.248059 9.257796 9.101989 9.044019 29 C 6.300935 11.319595 8.061174 8.380897 8.351022 30 C 4.997654 10.063859 6.858334 7.001795 6.988529 31 C 8.164958 13.557433 10.503128 10.525013 10.459196 32 H 8.267717 5.377583 5.230341 5.589802 6.057716 33 H 5.022001 5.672086 5.466395 2.678214 3.331077 34 H 4.755611 2.554570 4.517278 2.435830 1.978159 35 H 8.062651 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103329 2.176102 3.367520 3.652130 37 H 2.407667 9.193593 7.622200 5.176937 5.088251 38 H 4.369170 10.884761 8.760422 7.109262 7.028655 39 H 6.719698 12.885105 10.419441 9.386715 9.295450 40 H 7.134815 11.680298 8.199586 9.014189 8.996258 41 H 4.954690 9.399875 5.924767 6.578884 6.597039 42 H 4.880713 6.212796 2.330436 3.293185 4.059507 43 H 3.899185 6.636991 3.885086 2.490561 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961772 6.874577 6.015459 0.000000 10 N 15.518758 14.279686 13.503657 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781471 14.308883 13 C 3.585227 2.425917 1.439071 4.668408 12.091643 14 C 4.258276 3.350298 2.454870 3.766078 11.340366 15 C 4.259972 3.190858 2.854705 4.638496 12.036745 16 C 4.138706 3.715838 3.435679 5.582428 12.903698 17 C 4.758301 4.280019 4.388511 6.623834 13.701883 18 C 5.457831 4.463516 4.867101 6.864465 13.683732 19 C 5.530367 4.019483 4.467484 6.156777 12.909559 20 C 4.938459 3.329321 3.468720 5.041666 12.103393 21 C 5.697681 4.545096 3.747187 2.370522 9.902164 22 C 6.694361 5.791321 4.835841 1.340661 8.877948 23 C 8.450486 7.932157 6.804230 2.298064 7.752217 24 C 8.842344 7.968568 6.989949 1.332645 6.837374 25 C 10.262442 9.269792 8.351271 2.430962 5.370098 26 C 11.269230 10.438363 9.436129 3.704618 4.818498 27 C 12.583723 11.653966 10.700474 4.843756 3.498982 28 C 12.974710 11.826410 10.995215 5.043823 2.586985 29 C 12.117566 10.814574 10.085956 4.204694 3.500366 30 C 10.749776 9.497693 8.737535 2.823694 4.818168 31 C 14.377154 13.174346 12.375905 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865740 16.320041 33 H 2.146638 3.226606 2.126069 6.599994 14.041986 34 H 3.986619 4.119349 3.586008 5.788202 13.128244 35 H 6.246954 5.343552 5.862460 7.799070 14.376480 36 H 6.182183 4.674794 4.144179 2.545855 9.701794 37 H 9.183064 8.835872 7.652648 3.329589 7.685616 38 H 11.127253 10.504566 9.411459 4.059603 5.615660 39 H 13.387682 12.560089 11.556554 5.802916 3.480617 40 H 12.604452 11.153053 10.533931 4.841950 3.481944 41 H 10.143186 8.746789 8.094941 2.463343 5.634117 42 H 4.202122 2.490420 2.046795 4.746051 11.935385 43 H 4.000006 3.233960 2.078026 4.609263 11.868561 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249276 3.197754 1.546399 0.000000 15 C 3.984046 3.592354 2.540080 1.555157 0.000000 16 C 4.081723 3.709262 3.552287 2.553961 1.394116 17 C 4.485630 4.663092 4.678778 3.815436 2.384124 18 C 4.847800 5.426175 5.058392 4.340417 2.785649 19 C 4.741971 5.335279 4.410791 3.855618 2.433616 20 C 4.282418 4.464681 3.141439 2.575060 1.390604 21 C 5.592756 4.603354 2.497442 1.472522 2.425418 22 C 6.770790 5.501937 3.562967 2.556026 3.608964 23 C 8.786019 7.184749 5.606673 4.706807 5.825930 24 C 8.968064 7.606336 5.666942 4.772798 5.748175 25 C 10.324671 9.031847 6.987474 6.140734 7.022880 26 C 11.442086 10.006121 8.098156 7.267249 8.223401 27 C 12.700817 11.326660 9.333761 8.525220 9.418235 28 C 12.948108 11.755963 9.596193 8.809801 9.573122 29 C 11.978233 10.945870 8.685513 7.912897 8.569991 30 C 10.639246 9.576093 7.346322 6.542739 7.242261 31 C 14.317995 13.163542 10.968464 10.203218 10.926075 32 H 1.077335 3.125969 4.441443 5.199539 4.728759 33 H 3.142880 1.075933 2.840743 3.308822 3.995760 34 H 4.282108 3.495288 3.790393 2.785244 2.174722 35 H 5.598798 6.358745 6.126811 5.422442 3.867315 36 H 5.844247 5.198172 2.903765 2.187073 2.666865 37 H 9.624070 7.911681 6.513325 5.650287 6.786145 38 H 11.426889 9.846738 8.134378 7.308613 8.355213 39 H 13.573564 12.114420 10.208658 9.407718 10.344271 40 H 12.357070 11.479125 9.141024 8.408392 8.944434 41 H 9.923947 9.025098 6.717565 5.936745 6.512910 42 H 3.739528 3.331359 1.083224 2.176254 2.843717 43 H 4.119796 2.786503 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550702 4.677725 4.974500 4.273516 2.991215 22 C 4.497211 5.667528 6.084633 5.491587 4.283302 23 C 6.433448 7.632066 8.226979 7.791539 6.642432 24 C 6.547996 7.637600 8.002291 7.396746 6.291636 25 C 7.853336 8.855836 9.102862 8.433917 7.407385 26 C 8.964084 10.004522 10.345986 9.747420 8.710724 27 C 10.189045 11.167675 11.419660 10.775176 9.795624 28 C 10.430980 11.308472 11.391167 10.650546 9.754433 29 C 9.500119 10.312213 10.280142 9.467316 8.615190 30 C 8.177335 9.045239 9.079716 8.286937 7.365946 31 C 11.789942 12.620303 12.642755 11.881129 11.038016 32 H 4.729233 4.848762 5.041815 5.011858 4.815543 33 H 4.036449 5.143749 6.065115 6.030920 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948716 4.855136 4.842916 3.902199 2.688039 37 H 7.290114 8.496611 9.169827 8.804049 7.668151 38 H 8.999370 10.108093 10.586732 10.078866 8.998283 39 H 11.063579 12.066978 12.379554 11.778185 10.786657 40 H 9.919650 10.634322 10.463405 9.584555 8.825385 41 H 7.519202 8.317538 8.238556 7.371678 6.491838 42 H 4.060299 5.003692 5.087462 4.185638 2.943757 43 H 4.395974 5.619329 6.096596 5.470389 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792431 3.598290 2.551851 1.467538 0.000000 26 C 6.004180 4.716136 3.012332 2.499826 1.397100 27 C 7.200493 5.971301 4.393824 3.765317 2.413226 28 C 7.394433 6.315386 5.204326 4.250429 2.783114 29 C 6.455593 5.537948 4.960781 3.745437 2.413816 30 C 5.092612 4.157582 3.789333 2.470633 1.398124 31 C 8.773063 7.727935 6.606959 5.678413 4.211122 32 H 6.503656 7.732524 9.807535 9.938760 11.272442 33 H 4.631630 5.287276 6.662881 7.261675 8.710588 34 H 3.879965 4.602661 6.243943 6.587559 7.955475 35 H 6.012229 7.084228 9.178126 8.922912 9.965460 36 H 1.080704 2.083065 4.441432 3.854081 4.912416 37 H 4.818310 3.473108 1.077488 2.232654 2.933936 38 H 6.183195 4.826872 2.704196 2.736410 2.159553 39 H 8.131416 6.855859 5.044654 4.638417 3.393148 40 H 6.937093 6.179307 5.903193 4.610611 3.394477 41 H 4.466056 3.771742 4.062183 2.659465 2.142663 42 H 2.683857 3.863077 6.046909 5.865849 7.061311 43 H 2.811376 3.521795 5.224712 5.426340 6.748052 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423534 13.663363 13.857824 12.841816 11.519270 33 H 9.571732 10.922363 11.468959 10.768542 9.397756 34 H 8.950858 10.230305 10.611999 9.794535 8.452738 35 H 11.205044 12.235160 12.155566 11.027883 9.879927 36 H 6.234439 7.305033 7.293900 6.206736 4.909736 37 H 2.874395 4.204697 5.250114 5.291917 4.306344 38 H 1.080104 2.124025 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256100 9.406230 9.520419 8.510183 7.224790 43 H 7.745615 8.999756 9.366541 8.566509 7.241160 31 32 33 34 35 31 C 0.000000 32 H 15.211905 0.000000 33 H 12.888571 4.154640 0.000000 34 H 11.997308 5.009410 3.572254 0.000000 35 H 13.365389 5.625239 7.019788 4.248423 0.000000 36 H 8.610300 6.655278 5.400993 4.512645 5.829792 37 H 6.580144 10.663072 7.284526 6.992195 10.106253 38 H 4.566832 12.441866 9.307477 8.857449 11.472550 39 H 2.665477 14.556781 11.644468 11.036671 13.196279 40 H 2.667042 13.167243 11.389164 10.313652 11.154569 41 H 4.582822 10.756415 8.957262 7.908346 9.025033 42 H 10.843715 4.579111 3.826537 4.525508 6.120839 43 H 10.742676 5.144391 2.779159 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585168 2.201497 0.000000 39 H 8.301856 4.644656 2.446031 0.000000 40 H 6.531426 6.313595 4.946141 4.292323 0.000000 41 H 4.104434 4.788718 4.288762 4.944385 2.472119 42 H 2.671296 7.015215 8.421324 10.333208 8.852944 43 H 3.371086 6.043239 7.693375 9.814033 9.103052 41 42 43 41 H 0.000000 42 H 6.493639 0.000000 43 H 6.735267 1.779717 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): 0.3356622 0.0584122 0.0556087 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 2821.9890975615 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 = 2821.9539074389 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= -0.000026 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1771. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 2001 738. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1771. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2316 1444. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.33D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001215 -0.000000258 -0.000000564 2 9 -0.000001742 0.000002887 0.000000626 3 9 0.000001056 0.000000004 0.000000410 4 8 -0.000001625 0.000000078 -0.000000589 5 1 -0.000001764 0.000000693 -0.000000360 6 7 -0.000002457 -0.000000419 -0.000001132 7 7 -0.000000857 -0.000000652 -0.000000612 8 7 -0.000001225 -0.000000774 -0.000000817 9 7 0.000000615 -0.000000291 0.000000104 10 7 0.000003634 -0.000000761 0.000001052 11 6 -0.000001580 -0.000000433 -0.000000805 12 6 -0.000002172 -0.000000641 -0.000001133 13 6 -0.000000647 -0.000000960 -0.000000686 14 6 -0.000000696 -0.000000039 -0.000000319 15 6 -0.000000489 0.000000707 0.000000163 16 6 -0.000001206 0.000001494 0.000000214 17 6 -0.000001038 0.000002200 0.000000578 18 6 -0.000000149 0.000002194 0.000000930 19 6 0.000000546 0.000001520 0.000000845 20 6 0.000000344 0.000000714 0.000000475 21 6 0.000000030 -0.000000162 -0.000000054 22 6 -0.000000109 -0.000000227 -0.000000122 23 6 -0.000000616 -0.000000377 -0.000000429 24 6 0.000000351 -0.000000377 -0.000000049 25 6 0.000001033 -0.000000465 0.000000188 26 6 0.000000772 -0.000000609 0.000000023 27 6 0.000001429 -0.000000688 0.000000249 28 6 0.000002381 -0.000000619 0.000000654 29 6 0.000002669 -0.000000475 0.000000801 30 6 0.000001994 -0.000000402 0.000000574 31 6 0.000003076 -0.000000696 0.000000875 32 1 -0.000001540 -0.000000279 -0.000000714 33 1 -0.000002631 -0.000000715 -0.000001331 34 1 -0.000001929 0.000001509 -0.000000064 35 1 -0.000000024 0.000002812 0.000001259 36 1 0.000000757 -0.000000205 0.000000202 37 1 -0.000001019 -0.000000431 -0.000000593 38 1 0.000000037 -0.000000656 -0.000000275 39 1 0.000001228 -0.000000790 0.000000116 40 1 0.000003393 -0.000000430 0.000001108 41 1 0.000002195 -0.000000300 0.000000711 42 1 0.000000078 -0.000001185 -0.000000500 43 1 -0.000000888 -0.000001493 -0.000001007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003634 RMS 0.000001160 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 0.000000011 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= 1.05D-11 DEPred=-1.54D-12 R=-6.81D+00 Trust test=-6.81D+00 RLast= 5.61D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00089 0.00346 0.00512 0.00618 0.00961 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01973 0.02088 0.02119 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02326 0.02383 0.02478 0.02504 0.02517 Eigenvalues --- 0.02724 0.02939 0.03939 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07141 0.07338 Eigenvalues --- 0.07947 0.08365 0.09125 0.11870 0.12707 Eigenvalues --- 0.14211 0.15808 0.15870 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16099 Eigenvalues --- 0.16142 0.16756 0.20178 0.21427 0.22088 Eigenvalues --- 0.22718 0.23006 0.23188 0.23739 0.23818 Eigenvalues --- 0.24025 0.24399 0.24804 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33117 0.34248 0.34730 Eigenvalues --- 0.34949 0.35365 0.35519 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38014 0.40979 Eigenvalues --- 0.41089 0.41391 0.42084 0.42497 0.42970 Eigenvalues --- 0.44026 0.45216 0.45580 0.46210 0.46382 Eigenvalues --- 0.46631 0.47178 0.47474 0.47844 0.49753 Eigenvalues --- 0.50297 0.52079 0.52447 0.52611 0.53458 Eigenvalues --- 0.53977 0.54752 0.55082 0.57035 0.57640 Eigenvalues --- 0.60902 0.67164 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-2.98218520D-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= 8.93653451D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002837 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 3.33857 -0.00000 0.00000 -0.00000 -0.00000 3.33857 R2 3.16845 -0.00000 0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 0.00000 0.00000 -0.00000 -0.00000 2.54961 R4 2.60348 0.00000 0.00000 0.00000 0.00000 2.60348 R5 1.82366 0.00000 0.00000 -0.00000 -0.00000 1.82366 R6 2.66043 0.00000 0.00000 -0.00000 -0.00000 2.66043 R7 2.56481 -0.00000 0.00000 0.00000 0.00000 2.56481 R8 2.49036 0.00000 0.00000 -0.00000 -0.00000 2.49036 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48893 -0.00000 0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 0.00000 0.00000 0.00000 0.00000 2.53972 R12 2.71945 -0.00000 0.00000 -0.00000 -0.00000 2.71945 R13 2.53348 -0.00000 0.00000 -0.00000 -0.00000 2.53348 R14 2.51833 -0.00000 0.00000 0.00000 0.00000 2.51833 R15 2.19015 -0.00000 0.00000 0.00000 0.00000 2.19015 R16 2.03587 -0.00000 0.00000 -0.00000 -0.00000 2.03587 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92227 0.00000 0.00000 -0.00000 -0.00000 2.92227 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05588 0.00000 0.00000 -0.00000 -0.00000 2.05588 R21 2.93882 -0.00000 0.00000 -0.00000 -0.00000 2.93882 R22 2.78266 0.00000 0.00000 0.00000 0.00000 2.78266 R23 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R24 2.62786 0.00000 0.00000 0.00000 0.00000 2.62786 R25 2.61310 0.00000 0.00000 -0.00000 -0.00000 2.61310 R26 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R27 2.63003 -0.00000 0.00000 0.00000 0.00000 2.63003 R28 2.61775 0.00000 0.00000 -0.00000 -0.00000 2.61775 R29 2.05252 -0.00000 0.00000 -0.00000 -0.00000 2.05252 R30 2.58171 0.00000 0.00000 0.00000 0.00000 2.58171 R31 2.60113 -0.00000 0.00000 0.00000 0.00000 2.60113 R32 2.04223 -0.00000 0.00000 0.00000 0.00000 2.04223 R33 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R34 2.03616 -0.00000 0.00000 -0.00000 -0.00000 2.03616 R35 2.77325 0.00000 0.00000 0.00000 0.00000 2.77325 R36 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R37 2.64207 0.00000 0.00000 0.00000 0.00000 2.64207 R38 2.61230 0.00000 0.00000 -0.00000 -0.00000 2.61230 R39 2.04110 -0.00000 0.00000 -0.00000 -0.00000 2.04110 R40 2.64058 0.00000 0.00000 -0.00000 -0.00000 2.64058 R41 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R42 2.64229 0.00000 0.00000 0.00000 0.00000 2.64229 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61004 0.00000 0.00000 -0.00000 -0.00000 2.61004 R45 2.04086 0.00000 0.00000 -0.00000 -0.00000 2.04086 R46 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 A1 1.55281 -0.00000 0.00000 0.00000 0.00000 1.55281 A2 1.90712 0.00000 0.00000 0.00000 0.00000 1.90712 A3 1.78887 -0.00000 0.00000 -0.00000 -0.00000 1.78887 A4 1.78510 0.00000 0.00000 0.00000 0.00000 1.78510 A5 1.91589 -0.00000 0.00000 -0.00000 -0.00000 1.91589 A6 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A7 2.25339 0.00000 0.00000 0.00000 0.00000 2.25339 A8 1.95723 -0.00000 0.00000 0.00000 0.00000 1.95723 A9 2.01034 -0.00000 0.00000 -0.00000 -0.00000 2.01034 A10 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 -0.00000 0.00000 0.00000 0.00000 2.12192 A12 1.92446 0.00000 0.00000 0.00000 0.00000 1.92446 A13 2.21970 -0.00000 0.00000 -0.00000 -0.00000 2.21970 A14 2.13902 -0.00000 0.00000 0.00000 0.00000 2.13902 A15 1.92989 0.00000 0.00000 -0.00000 -0.00000 1.92989 A16 1.87877 -0.00000 0.00000 0.00000 0.00000 1.87877 A17 1.91740 0.00000 0.00000 -0.00000 -0.00000 1.91740 A18 1.92798 -0.00000 0.00000 0.00000 0.00000 1.92798 A19 1.88826 0.00000 0.00000 -0.00000 -0.00000 1.88826 A20 1.92181 -0.00000 0.00000 -0.00000 -0.00000 1.92181 A21 1.83125 0.00000 0.00000 -0.00000 -0.00000 1.83125 A22 1.95281 -0.00000 0.00000 -0.00000 -0.00000 1.95281 A23 1.95658 -0.00000 0.00000 0.00000 0.00000 1.95658 A24 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A25 1.94803 0.00000 0.00000 0.00000 0.00000 1.94803 A26 1.85764 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0.00000 0.00000 0.00000 2.09488 A64 2.09907 -0.00000 0.00000 -0.00000 -0.00000 2.09907 A65 2.09150 0.00000 0.00000 0.00000 0.00000 2.09150 A66 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A67 2.08761 0.00000 0.00000 0.00000 0.00000 2.08761 A68 2.09416 0.00000 0.00000 -0.00000 -0.00000 2.09416 A69 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A70 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A71 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A73 3.14200 0.00000 0.00000 -0.00000 -0.00000 3.14200 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00594 0.00000 0.00000 0.00000 0.00000 -0.00594 D2 3.08046 0.00000 0.00000 0.00000 0.00000 3.08046 D3 0.00231 -0.00000 0.00000 0.00000 0.00000 0.00231 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13792 D5 -2.84931 -0.00000 0.00000 -0.00000 -0.00000 -2.84932 D6 -0.76889 0.00000 0.00000 0.00000 0.00000 -0.76889 D7 1.31659 -0.00000 0.00000 -0.00000 -0.00000 1.31659 D8 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00314 D9 3.13666 0.00000 0.00000 0.00000 0.00000 3.13666 D10 -0.01124 0.00000 0.00000 0.00000 0.00000 -0.01124 D11 3.13337 0.00000 0.00000 0.00000 0.00000 3.13337 D12 -0.01275 -0.00000 0.00000 -0.00000 -0.00000 -0.01275 D13 -3.04142 -0.00000 0.00000 0.00000 0.00000 -3.04142 D14 0.00595 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12773 -0.00000 0.00000 -0.00000 -0.00000 -3.12773 D16 0.01589 -0.00000 0.00000 0.00000 0.00000 0.01589 D17 -3.12856 -0.00000 0.00000 -0.00000 -0.00000 -3.12856 D18 3.03233 -0.00000 0.00000 -0.00000 -0.00000 3.03232 D19 -0.11212 -0.00000 0.00000 -0.00000 -0.00000 -0.11212 D20 1.76021 -0.00000 0.00000 -0.00000 -0.00000 1.76021 D21 -0.34728 -0.00000 0.00000 -0.00000 -0.00000 -0.34729 D22 -2.43999 -0.00000 0.00000 -0.00000 -0.00000 -2.43999 D23 -1.24429 -0.00000 0.00000 -0.00000 -0.00000 -1.24429 D24 2.93140 -0.00000 0.00000 -0.00000 -0.00000 2.93140 D25 0.83870 0.00000 0.00000 -0.00000 -0.00000 0.83869 D26 0.00804 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-0.00000 -3.13475 D63 -3.10158 -0.00000 0.00000 -0.00000 -0.00000 -3.10158 D64 0.08206 -0.00000 0.00000 0.00000 0.00000 0.08206 D65 0.08592 0.00000 0.00000 0.00000 0.00000 0.08592 D66 -3.01363 0.00000 0.00000 0.00000 0.00000 -3.01363 D67 -0.03782 -0.00000 0.00000 -0.00000 -0.00000 -0.03782 D68 3.05958 -0.00000 0.00000 -0.00000 -0.00000 3.05958 D69 3.05048 0.00000 0.00000 -0.00000 -0.00000 3.05048 D70 -0.04363 0.00000 0.00000 -0.00000 -0.00000 -0.04363 D71 0.08518 -0.00000 0.00000 0.00000 0.00000 0.08518 D72 -3.11610 -0.00000 0.00000 0.00000 0.00000 -3.11610 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01683 -0.00000 0.00000 0.00000 0.00000 0.01683 D75 0.00174 0.00000 0.00000 -0.00000 -0.00000 0.00174 D76 3.13365 -0.00000 0.00000 0.00000 0.00000 3.13365 D77 -3.13332 -0.00000 0.00000 -0.00000 -0.00000 -3.13333 D78 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D79 -3.08870 -0.00000 0.00000 -0.00005 -0.00005 -3.08875 D80 0.05394 -0.00000 0.00000 -0.00004 -0.00004 0.05390 D81 0.06313 -0.00000 0.00000 -0.00005 -0.00005 0.06308 D82 -3.07741 -0.00000 0.00000 -0.00005 -0.00005 -3.07746 D83 -3.13849 0.00000 0.00000 0.00000 0.00000 -3.13849 D84 0.00762 -0.00000 0.00000 -0.00000 -0.00000 0.00762 D85 0.00205 0.00000 0.00000 -0.00000 -0.00000 0.00205 D86 -3.13503 -0.00000 0.00000 -0.00000 -0.00000 -3.13503 D87 3.13865 0.00000 0.00000 -0.00000 -0.00000 3.13865 D88 -0.00152 -0.00000 0.00000 -0.00000 -0.00000 -0.00152 D89 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D90 3.14110 -0.00000 0.00000 0.00000 0.00000 3.14110 D91 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13655 0.00000 0.00000 0.00000 0.00000 3.13655 D94 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00379 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14090 0.00000 0.00000 -0.00000 -0.00000 3.14090 D97 3.13939 0.00000 0.00000 0.00000 0.00000 3.13939 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00193 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D106 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-4.173365D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232995 5.345030 7.761933 2 9 0 -0.190509 7.364949 1.404122 3 9 0 2.984917 10.101591 4.850506 4 8 0 2.750458 5.900376 5.089309 5 1 0 1.807519 5.708602 5.015879 6 7 0 4.881589 6.221710 1.538579 7 7 0 4.823722 8.230832 2.567275 8 7 0 4.701907 7.230229 3.467402 9 7 0 1.897490 7.717778 8.766771 10 7 0 -0.126126 9.166921 15.928868 11 6 0 4.932423 7.573723 1.431009 12 6 0 4.726901 6.044483 2.835254 13 6 0 4.432868 7.515269 4.852067 14 6 0 2.936213 7.293472 5.171724 15 6 0 2.054723 8.057729 4.143424 16 6 0 1.276309 7.346429 3.231459 17 6 0 0.556277 8.057440 2.289049 18 6 0 0.540321 9.448882 2.264297 19 6 0 1.343755 10.158560 3.141665 20 6 0 2.091768 9.443498 4.033641 21 6 0 2.580969 7.822247 6.499324 22 6 0 2.227453 7.106035 7.620356 23 6 0 1.797235 5.503446 9.373220 24 6 0 1.660102 6.849269 9.749259 25 6 0 1.279790 7.324116 11.084756 26 6 0 1.086439 6.437879 12.147342 27 6 0 0.724767 6.907747 13.396086 28 6 0 0.552446 8.280027 13.595320 29 6 0 0.745435 9.175295 12.538754 30 6 0 1.106538 8.695446 11.294972 31 6 0 0.178042 8.769364 14.883567 32 1 0 5.059805 8.087036 0.492429 33 1 0 4.632992 5.108153 3.356887 34 1 0 1.257849 6.267784 3.199760 35 1 0 -0.142555 9.934018 1.572893 36 1 0 2.587619 8.896363 6.618275 37 1 0 1.651096 4.629205 9.985859 38 1 0 1.220036 5.374655 12.011956 39 1 0 0.576710 6.220010 14.215265 40 1 0 0.611371 10.235037 12.697899 41 1 0 1.257373 9.376961 10.471296 42 1 0 4.710497 8.546197 5.035051 43 1 0 5.017470 6.852212 5.486242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097549 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802504 4.447515 4.551040 0.965040 0.000000 6 N 6.820100 5.201082 5.442399 4.153633 4.669562 7 N 6.482607 5.219692 3.477656 4.011247 4.631931 8 N 5.300236 5.311404 3.620186 2.864829 3.618095 9 N 2.598499 7.661125 4.711920 4.189777 4.256063 10 N 9.320469 14.636239 11.544795 11.680800 11.610008 11 C 7.234264 5.127255 4.677164 4.576486 5.108326 12 C 5.566055 5.288922 4.853440 3.001310 3.659335 13 C 4.244608 5.769449 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407840 1.951935 15 C 4.525939 3.608988 2.354272 2.456200 2.518072 16 C 5.044408 2.343300 3.623751 2.777732 2.479681 17 C 6.334115 1.349196 4.078959 4.160386 3.810282 18 C 7.066170 2.369977 3.618087 5.045522 4.813179 19 C 6.731099 3.630053 2.369978 4.889199 4.850761 20 C 5.542342 4.055062 1.377705 3.755267 3.872343 21 C 2.802119 5.818186 2.842038 2.389656 2.695612 22 C 1.766696 6.674964 4.149599 2.851902 2.985375 23 C 1.676672 8.421571 6.558084 4.406595 4.362180 24 C 2.557422 8.563410 6.027480 4.878976 4.871113 25 C 3.983282 9.791737 7.034749 6.335241 6.302353 26 C 4.662694 10.858491 8.382769 7.271430 7.204829 27 C 6.038254 12.035529 9.398715 8.609341 8.534528 28 C 6.742911 12.248047 9.257795 9.101989 9.044016 29 C 6.300935 11.319602 8.061170 8.380897 8.351026 30 C 4.997655 10.063869 6.858330 7.001795 6.988535 31 C 8.164959 13.557420 10.503127 10.525013 10.459193 32 H 8.267717 5.377582 5.230338 5.589801 6.057715 33 H 5.022005 5.672088 5.466395 2.678216 3.331080 34 H 4.755608 2.554570 4.517278 2.435830 1.978158 35 H 8.062647 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103328 2.176103 3.367521 3.652130 37 H 2.407666 9.193585 7.622200 5.176936 5.088247 38 H 4.369171 10.884716 8.760428 7.109262 7.028638 39 H 6.719699 12.885064 10.419445 9.386714 9.295436 40 H 7.134816 11.680317 8.199579 9.014190 8.996267 41 H 4.954691 9.399905 5.924759 6.578885 6.597052 42 H 4.880715 6.212797 2.330436 3.293185 4.059507 43 H 3.899188 6.636991 3.885086 2.490560 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961773 6.874577 6.015461 0.000000 10 N 15.518760 14.279686 13.503659 7.582260 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781473 14.308886 13 C 3.585227 2.425917 1.439071 4.668411 12.091646 14 C 4.258275 3.350297 2.454870 3.766078 11.340365 15 C 4.259972 3.190856 2.854705 4.638494 12.036740 16 C 4.138706 3.715837 3.435680 5.582423 12.903690 17 C 4.758301 4.280018 4.388512 6.623829 13.701872 18 C 5.457830 4.463514 4.867101 6.864460 13.683719 19 C 5.530366 4.019481 4.467484 6.156774 12.909549 20 C 4.938458 3.329319 3.468719 5.041664 12.103387 21 C 5.697680 4.545095 3.747187 2.370522 9.902163 22 C 6.694362 5.791321 4.835842 1.340661 8.877948 23 C 8.450488 7.932159 6.804233 2.298064 7.752218 24 C 8.842346 7.968569 6.989952 1.332645 6.837375 25 C 10.262444 9.269793 8.351274 2.430962 5.370098 26 C 11.269239 10.438374 9.436142 3.704619 4.818498 27 C 12.583731 11.653975 10.700486 4.843757 3.498982 28 C 12.974712 11.826410 10.995217 5.043822 2.586985 29 C 12.117562 10.814566 10.085950 4.204693 3.500366 30 C 10.749772 9.497685 8.737527 2.823692 4.818168 31 C 14.377155 13.174346 12.375908 6.440304 1.158976 32 H 2.146073 2.093179 3.116517 8.865739 16.320040 33 H 2.146638 3.226606 2.126069 6.599997 14.041991 34 H 3.986620 4.119349 3.586009 5.788198 13.128236 35 H 6.246953 5.343551 5.862461 7.799064 14.376465 36 H 6.182183 4.674793 4.144178 2.545855 9.701792 37 H 9.183066 8.835873 7.652650 3.329590 7.685620 38 H 11.127269 10.504585 9.411481 4.059605 5.615660 39 H 13.387694 12.560103 11.556571 5.802917 3.480617 40 H 12.604443 11.153039 10.533917 4.841948 3.481945 41 H 10.143175 8.746771 8.094924 2.463340 5.634117 42 H 4.202122 2.490420 2.046795 4.746053 11.935388 43 H 4.000006 3.233961 2.078026 4.609268 11.868567 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513405 0.000000 14 C 4.249276 3.197754 1.546399 0.000000 15 C 3.984045 3.592354 2.540081 1.555157 0.000000 16 C 4.081722 3.709263 3.552287 2.553961 1.394116 17 C 4.485629 4.663093 4.678778 3.815436 2.384124 18 C 4.847798 5.426175 5.058392 4.340417 2.785649 19 C 4.741969 5.335279 4.410792 3.855618 2.433616 20 C 4.282415 4.464680 3.141439 2.575060 1.390604 21 C 5.592755 4.603355 2.497443 1.472522 2.425417 22 C 6.770790 5.501939 3.562969 2.556026 3.608962 23 C 8.786021 7.184752 5.606676 4.706807 5.825927 24 C 8.968065 7.606339 5.666946 4.772798 5.748172 25 C 10.324672 9.031850 6.987478 6.140734 7.022876 26 C 11.442094 10.006133 8.098172 7.267251 8.223392 27 C 12.700825 11.326671 9.333775 8.525221 9.418226 28 C 12.948108 11.755966 9.596197 8.809801 9.573117 29 C 11.978226 10.945866 8.685505 7.912894 8.569991 30 C 10.639239 9.576088 7.346313 6.542737 7.242263 31 C 14.317995 13.163545 10.968467 10.203217 10.926070 32 H 1.077335 3.125969 4.441443 5.199538 4.728757 33 H 3.142880 1.075933 2.840743 3.308824 3.995761 34 H 4.282108 3.495290 3.790393 2.785244 2.174722 35 H 5.598797 6.358745 6.126812 5.422442 3.867315 36 H 5.844246 5.198172 2.903766 2.187073 2.666865 37 H 9.624071 7.911683 6.513328 5.650286 6.786143 38 H 11.426905 9.846757 8.134404 7.308618 8.355201 39 H 13.573576 12.114435 10.208678 9.407720 10.344259 40 H 12.357058 11.479115 9.141009 8.408388 8.944438 41 H 9.923933 9.025086 6.717544 5.936741 6.512918 42 H 3.739528 3.331358 1.083224 2.176254 2.843718 43 H 4.119797 2.786502 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550701 4.677724 4.974498 4.273515 2.991214 22 C 4.497208 5.667524 6.084629 5.491585 4.283301 23 C 6.433443 7.632060 8.226974 7.791535 6.642429 24 C 6.547991 7.637594 8.002284 7.396741 6.291633 25 C 7.853330 8.855828 9.102854 8.433911 7.407382 26 C 8.964066 10.004498 10.345963 9.747404 8.710715 27 C 10.189028 11.167652 11.419637 10.775160 9.795616 28 C 10.430973 11.308462 11.391157 10.650538 9.754428 29 C 9.500122 10.312218 10.280146 9.467317 8.615189 30 C 8.177341 9.045246 9.079722 8.286941 7.365947 31 C 11.789934 12.620292 12.642743 11.881120 11.038011 32 H 4.729231 4.848761 5.041812 5.011855 4.815540 33 H 4.036451 5.143750 6.065116 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948715 4.855135 4.842915 3.902199 2.688039 37 H 7.290109 8.496605 9.169821 8.804045 7.668149 38 H 8.999344 10.108058 10.586699 10.078845 8.998272 39 H 11.063555 12.066946 12.379522 11.778164 10.786646 40 H 9.919661 10.634337 10.463419 9.584563 8.825387 41 H 7.519220 8.317562 8.238579 7.371693 6.491844 42 H 4.060300 5.003693 5.087463 4.185639 2.943758 43 H 4.395974 5.619329 6.096596 5.470390 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404084 0.000000 25 C 4.792430 3.598290 2.551851 1.467539 0.000000 26 C 6.004182 4.716137 3.012333 2.499826 1.397100 27 C 7.200495 5.971301 4.393825 3.765318 2.413226 28 C 7.394432 6.315386 5.204327 4.250430 2.783114 29 C 6.455590 5.537947 4.960783 3.745437 2.413816 30 C 5.092609 4.157581 3.789334 2.470634 1.398124 31 C 8.773062 7.727935 6.606960 5.678414 4.211122 32 H 6.503655 7.732524 9.807536 9.938760 11.272442 33 H 4.631632 5.287279 6.662886 7.261679 8.710592 34 H 3.879964 4.602659 6.243938 6.587554 7.955469 35 H 6.012227 7.084225 9.178119 8.922904 9.965450 36 H 1.080704 2.083065 4.441432 3.854082 4.912416 37 H 4.818310 3.473108 1.077488 2.232654 2.933938 38 H 6.183200 4.826875 2.704195 2.736411 2.159553 39 H 8.131418 6.855860 5.044655 4.638417 3.393148 40 H 6.937089 6.179305 5.903195 4.610612 3.394477 41 H 4.466051 3.771740 4.062184 2.659465 2.142663 42 H 2.683857 3.863078 6.046912 5.865853 7.061314 43 H 2.811377 3.521798 5.224718 5.426347 6.748059 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785012 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423540 13.663369 13.857824 12.841809 11.519263 33 H 9.571746 10.922375 11.468964 10.768539 9.397752 34 H 8.950840 10.230288 10.611992 9.794539 8.452745 35 H 11.205016 12.235132 12.155553 11.027888 9.879935 36 H 6.234442 7.305035 7.293898 6.206732 4.909732 37 H 2.874396 4.204699 5.250118 5.291921 4.306348 38 H 1.080104 2.124024 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256118 9.406246 9.520422 8.510173 7.224777 43 H 7.745639 8.999778 9.366548 8.566500 7.241149 31 32 33 34 35 31 C 0.000000 32 H 15.211904 0.000000 33 H 12.888576 4.154640 0.000000 34 H 11.997301 5.009410 3.572257 0.000000 35 H 13.365375 5.625237 7.019790 4.248423 0.000000 36 H 8.610298 6.655276 5.400994 4.512644 5.829790 37 H 6.580148 10.663072 7.284529 6.992190 10.106247 38 H 4.566832 12.441879 9.307498 8.857421 11.472510 39 H 2.665477 14.556791 11.644485 11.036647 13.196240 40 H 2.667042 13.167231 11.389156 10.313664 11.154586 41 H 4.582822 10.756402 8.957251 7.908364 9.025060 42 H 10.843718 4.579111 3.826537 4.525509 6.120841 43 H 10.742683 5.144391 2.779158 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585174 2.201495 0.000000 39 H 8.301860 4.644657 2.446030 0.000000 40 H 6.531419 6.313600 4.946141 4.292323 0.000000 41 H 4.104425 4.788722 4.288762 4.944385 2.472119 42 H 2.671296 7.015216 8.421354 10.333231 8.852923 43 H 3.371087 6.043243 7.693414 9.814064 9.103032 41 42 43 41 H 0.000000 42 H 6.493612 0.000000 43 H 6.735239 1.779717 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): 0.3356620 0.0584122 0.0556087 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 2821.9892469030 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 = 2821.9540567787 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= 0.000043 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1142. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3302 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1142. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3169 985. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.43D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001187 -0.000000248 -0.000000584 2 9 -0.000001737 0.000002894 0.000000628 3 9 0.000001013 -0.000000033 0.000000375 4 8 -0.000001607 0.000000066 -0.000000589 5 1 -0.000001770 0.000000708 -0.000000370 6 7 -0.000002414 -0.000000425 -0.000001126 7 7 -0.000000823 -0.000000634 -0.000000606 8 7 -0.000001233 -0.000000798 -0.000000839 9 7 0.000000632 -0.000000282 0.000000108 10 7 0.000003637 -0.000000761 0.000001053 11 6 -0.000001628 -0.000000427 -0.000000808 12 6 -0.000002193 -0.000000646 -0.000001113 13 6 -0.000000645 -0.000000956 -0.000000666 14 6 -0.000000694 -0.000000087 -0.000000274 15 6 -0.000000506 0.000000788 0.000000138 16 6 -0.000001242 0.000001481 0.000000179 17 6 -0.000001031 0.000002191 0.000000587 18 6 -0.000000135 0.000002212 0.000000941 19 6 0.000000577 0.000001406 0.000000892 20 6 0.000000379 0.000000806 0.000000474 21 6 0.000000033 -0.000000178 -0.000000084 22 6 -0.000000107 -0.000000214 -0.000000151 23 6 -0.000000663 -0.000000378 -0.000000397 24 6 0.000000336 -0.000000386 -0.000000024 25 6 0.000001047 -0.000000463 0.000000196 26 6 0.000000775 -0.000000604 0.000000029 27 6 0.000001452 -0.000000677 0.000000245 28 6 0.000002388 -0.000000624 0.000000622 29 6 0.000002646 -0.000000484 0.000000804 30 6 0.000001983 -0.000000409 0.000000583 31 6 0.000003067 -0.000000690 0.000000882 32 1 -0.000001535 -0.000000279 -0.000000717 33 1 -0.000002637 -0.000000716 -0.000001332 34 1 -0.000001931 0.000001508 -0.000000067 35 1 -0.000000033 0.000002820 0.000001247 36 1 0.000000767 -0.000000195 0.000000204 37 1 -0.000001026 -0.000000434 -0.000000576 38 1 0.000000058 -0.000000662 -0.000000283 39 1 0.000001235 -0.000000789 0.000000124 40 1 0.000003384 -0.000000435 0.000001107 41 1 0.000002182 -0.000000298 0.000000703 42 1 0.000000073 -0.000001177 -0.000000500 43 1 -0.000000888 -0.000001491 -0.000001013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003637 RMS 0.000001160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000045 RMS 0.000000011 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= -3.87D-11 DEPred=-4.17D-12 R= 9.26D+00 Trust test= 9.26D+00 RLast= 9.30D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00089 0.00346 0.00512 0.00618 0.00961 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01973 0.02088 0.02119 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02326 0.02383 0.02478 0.02504 0.02517 Eigenvalues --- 0.02724 0.02939 0.03939 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07141 0.07338 Eigenvalues --- 0.07947 0.08365 0.09125 0.11870 0.12707 Eigenvalues --- 0.14211 0.15808 0.15870 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16099 Eigenvalues --- 0.16142 0.16756 0.20178 0.21427 0.22088 Eigenvalues --- 0.22718 0.23006 0.23188 0.23739 0.23818 Eigenvalues --- 0.24025 0.24399 0.24804 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33117 0.34248 0.34730 Eigenvalues --- 0.34949 0.35365 0.35519 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38014 0.40979 Eigenvalues --- 0.41089 0.41391 0.42084 0.42497 0.42970 Eigenvalues --- 0.44026 0.45216 0.45580 0.46210 0.46382 Eigenvalues --- 0.46631 0.47178 0.47474 0.47844 0.49753 Eigenvalues --- 0.50297 0.52079 0.52447 0.52611 0.53458 Eigenvalues --- 0.53977 0.54752 0.55082 0.57035 0.57640 Eigenvalues --- 0.60902 0.67164 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-2.77540139D-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= 8.93653451D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002706 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 3.33857 0.00000 0.00000 0.00000 0.00000 3.33857 R2 3.16845 0.00000 0.00000 0.00000 0.00000 3.16845 R3 2.54961 -0.00000 0.00000 0.00000 0.00000 2.54961 R4 2.60348 -0.00000 0.00000 -0.00000 -0.00000 2.60348 R5 1.82366 0.00000 0.00000 0.00000 0.00000 1.82366 R6 2.66043 -0.00000 0.00000 0.00000 0.00000 2.66043 R7 2.56481 0.00000 0.00000 -0.00000 -0.00000 2.56481 R8 2.49036 0.00000 0.00000 0.00000 0.00000 2.49036 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48893 0.00000 0.00000 0.00000 0.00000 2.48893 R11 2.53972 -0.00000 0.00000 -0.00000 -0.00000 2.53972 R12 2.71945 -0.00000 0.00000 0.00000 0.00000 2.71945 R13 2.53348 0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.51833 0.00000 0.00000 -0.00000 -0.00000 2.51833 R15 2.19015 -0.00000 0.00000 -0.00000 -0.00000 2.19015 R16 2.03587 0.00000 0.00000 0.00000 0.00000 2.03587 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92227 -0.00000 0.00000 0.00000 0.00000 2.92227 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05588 -0.00000 0.00000 0.00000 0.00000 2.05588 R21 2.93882 0.00000 0.00000 0.00000 0.00000 2.93882 R22 2.78266 -0.00000 0.00000 -0.00000 -0.00000 2.78266 R23 2.63450 0.00000 0.00000 -0.00000 -0.00000 2.63450 R24 2.62786 -0.00000 0.00000 -0.00000 -0.00000 2.62786 R25 2.61310 -0.00000 0.00000 0.00000 0.00000 2.61310 R26 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R27 2.63003 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R28 2.61775 -0.00000 0.00000 -0.00000 -0.00000 2.61775 R29 2.05252 0.00000 0.00000 0.00000 0.00000 2.05252 R30 2.58171 -0.00000 0.00000 -0.00000 -0.00000 2.58171 R31 2.60113 0.00000 0.00000 -0.00000 -0.00000 2.60113 R32 2.04223 0.00000 0.00000 0.00000 0.00000 2.04223 R33 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R34 2.03616 0.00000 0.00000 0.00000 0.00000 2.03616 R35 2.77325 -0.00000 0.00000 -0.00000 -0.00000 2.77325 R36 2.64014 -0.00000 0.00000 -0.00000 -0.00000 2.64014 R37 2.64207 -0.00000 0.00000 -0.00000 -0.00000 2.64207 R38 2.61230 -0.00000 0.00000 0.00000 0.00000 2.61230 R39 2.04110 0.00000 0.00000 0.00000 0.00000 2.04110 R40 2.64058 -0.00000 0.00000 0.00000 0.00000 2.64058 R41 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R42 2.64229 -0.00000 0.00000 0.00000 0.00000 2.64229 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61004 -0.00000 0.00000 0.00000 0.00000 2.61004 R45 2.04086 -0.00000 0.00000 0.00000 0.00000 2.04086 R46 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 A1 1.55281 0.00000 0.00000 -0.00000 -0.00000 1.55281 A2 1.90712 -0.00000 0.00000 -0.00000 -0.00000 1.90712 A3 1.78887 0.00000 0.00000 0.00000 0.00000 1.78887 A4 1.78510 -0.00000 0.00000 -0.00000 -0.00000 1.78510 A5 1.91589 0.00000 0.00000 0.00000 0.00000 1.91589 A6 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A7 2.25339 -0.00000 0.00000 -0.00000 -0.00000 2.25339 A8 1.95723 0.00000 0.00000 -0.00000 -0.00000 1.95723 A9 2.01034 0.00000 0.00000 0.00000 0.00000 2.01034 A10 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A11 2.12192 0.00000 0.00000 0.00000 0.00000 2.12192 A12 1.92446 -0.00000 0.00000 -0.00000 -0.00000 1.92446 A13 2.21970 0.00000 0.00000 0.00000 0.00000 2.21970 A14 2.13902 0.00000 0.00000 0.00000 0.00000 2.13902 A15 1.92989 -0.00000 0.00000 0.00000 0.00000 1.92989 A16 1.87877 0.00000 0.00000 -0.00000 -0.00000 1.87877 A17 1.91740 -0.00000 0.00000 -0.00000 -0.00000 1.91740 A18 1.92798 0.00000 0.00000 -0.00000 -0.00000 1.92798 A19 1.88826 0.00000 0.00000 0.00000 0.00000 1.88826 A20 1.92181 0.00000 0.00000 0.00000 0.00000 1.92181 A21 1.83125 -0.00000 0.00000 0.00000 0.00000 1.83125 A22 1.95281 0.00000 0.00000 0.00000 0.00000 1.95281 A23 1.95658 0.00000 0.00000 -0.00000 -0.00000 1.95658 A24 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A25 1.94803 -0.00000 0.00000 -0.00000 -0.00000 1.94803 A26 1.85764 0.00000 0.00000 0.00000 0.00000 1.85764 A27 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A28 2.12566 -0.00000 0.00000 -0.00000 -0.00000 2.12566 A29 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 A30 2.06487 -0.00000 0.00000 0.00000 0.00000 2.06487 A31 2.13967 0.00000 0.00000 -0.00000 -0.00000 2.13967 A32 2.07712 0.00000 0.00000 -0.00000 -0.00000 2.07712 A33 2.06157 0.00000 0.00000 -0.00000 -0.00000 2.06157 A34 2.08879 -0.00000 0.00000 -0.00000 -0.00000 2.08879 A35 2.13195 -0.00000 0.00000 0.00000 0.00000 2.13195 A36 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A37 2.05453 0.00000 0.00000 0.00000 0.00000 2.05453 A38 2.14004 0.00000 0.00000 0.00000 0.00000 2.14004 A39 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 A40 2.03362 0.00000 0.00000 0.00000 0.00000 2.03362 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.16342 -0.00000 0.00000 -0.00000 -0.00000 2.16342 A43 2.22609 0.00000 0.00000 0.00000 0.00000 2.22609 A44 2.04278 -0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01429 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2.09488 A64 2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A65 2.09150 -0.00000 0.00000 -0.00000 -0.00000 2.09150 A66 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A67 2.08761 -0.00000 0.00000 -0.00000 -0.00000 2.08761 A68 2.09416 -0.00000 0.00000 0.00000 0.00000 2.09416 A69 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A70 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A71 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A72 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A73 3.14200 -0.00000 0.00000 0.00000 0.00000 3.14200 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00594 -0.00000 0.00000 -0.00000 -0.00000 -0.00594 D2 3.08046 -0.00000 0.00000 -0.00000 -0.00000 3.08046 D3 0.00231 0.00000 0.00000 -0.00000 -0.00000 0.00231 D4 3.13792 0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.84932 0.00000 0.00000 0.00000 0.00000 -2.84931 D6 -0.76889 -0.00000 0.00000 0.00000 0.00000 -0.76889 D7 1.31659 0.00000 0.00000 0.00000 0.00000 1.31659 D8 0.00314 0.00000 0.00000 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0.00000 0.00000 0.00000 -3.10158 D64 0.08206 0.00000 0.00000 -0.00000 -0.00000 0.08206 D65 0.08592 0.00000 0.00000 -0.00000 -0.00000 0.08592 D66 -3.01363 0.00000 0.00000 -0.00000 -0.00000 -3.01363 D67 -0.03782 0.00000 0.00000 0.00000 0.00000 -0.03782 D68 3.05958 0.00000 0.00000 0.00000 0.00000 3.05958 D69 3.05048 0.00000 0.00000 0.00000 0.00000 3.05048 D70 -0.04363 -0.00000 0.00000 0.00000 0.00000 -0.04363 D71 0.08518 0.00000 0.00000 -0.00000 -0.00000 0.08517 D72 -3.11610 -0.00000 0.00000 -0.00000 -0.00000 -3.11610 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01683 0.00000 0.00000 -0.00000 -0.00000 0.01683 D75 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D76 3.13365 0.00000 0.00000 -0.00000 -0.00000 3.13365 D77 -3.13333 -0.00000 0.00000 0.00000 0.00000 -3.13332 D78 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D79 -3.08875 0.00000 0.00000 0.00004 0.00004 -3.08870 D80 0.05390 0.00000 0.00000 0.00004 0.00004 0.05394 D81 0.06308 0.00000 0.00000 0.00005 0.00005 0.06313 D82 -3.07746 0.00000 0.00000 0.00004 0.00004 -3.07741 D83 -3.13849 -0.00000 0.00000 -0.00000 -0.00000 -3.13849 D84 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D85 0.00205 -0.00000 0.00000 0.00000 0.00000 0.00205 D86 -3.13503 0.00000 0.00000 0.00000 0.00000 -3.13503 D87 3.13865 -0.00000 0.00000 0.00000 0.00000 3.13865 D88 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D89 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D90 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D91 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D94 -0.00379 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D97 3.13939 -0.00000 0.00000 -0.00000 -0.00000 3.13939 D98 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D106 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 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=-3.814380D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232978 5.345029 7.761930 2 9 0 -0.190503 7.364969 1.404112 3 9 0 2.984927 10.101590 4.850509 4 8 0 2.750445 5.900376 5.089307 5 1 0 1.807505 5.708607 5.015874 6 7 0 4.881588 6.221700 1.538583 7 7 0 4.823730 8.230821 2.567280 8 7 0 4.701905 7.230219 3.467406 9 7 0 1.897486 7.717779 8.766771 10 7 0 -0.126114 9.166917 15.928874 11 6 0 4.932431 7.573712 1.431014 12 6 0 4.726895 6.044473 2.835258 13 6 0 4.432864 7.515260 4.852071 14 6 0 2.936207 7.293471 5.171723 15 6 0 2.054725 8.057734 4.143422 16 6 0 1.276309 7.346440 3.231453 17 6 0 0.556285 8.057455 2.289042 18 6 0 0.540336 9.448897 2.264291 19 6 0 1.343770 10.158570 3.141663 20 6 0 2.091777 9.443503 4.033641 21 6 0 2.580963 7.822246 6.499323 22 6 0 2.227445 7.106036 7.620354 23 6 0 1.797221 5.503446 9.373218 24 6 0 1.660096 6.849270 9.749258 25 6 0 1.279788 7.324117 11.084756 26 6 0 1.086485 6.437883 12.147353 27 6 0 0.724817 6.907750 13.396099 28 6 0 0.552451 8.280025 13.595322 29 6 0 0.745391 9.175290 12.538746 30 6 0 1.106491 8.695442 11.294962 31 6 0 0.178051 8.769361 14.883571 32 1 0 5.059819 8.087025 0.492434 33 1 0 4.632977 5.108144 3.356889 34 1 0 1.257844 6.267794 3.199753 35 1 0 -0.142535 9.934037 1.572885 36 1 0 2.587619 8.896363 6.618275 37 1 0 1.651074 4.629206 9.985855 38 1 0 1.220121 5.374662 12.011976 39 1 0 0.576798 6.220015 14.215287 40 1 0 0.611292 10.235029 12.697882 41 1 0 1.257289 9.376955 10.471277 42 1 0 4.710498 8.546187 5.035055 43 1 0 5.017461 6.852200 5.486247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097554 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802506 4.447516 4.551040 0.965040 0.000000 6 N 6.820098 5.201082 5.442401 4.153633 4.669561 7 N 6.482606 5.219692 3.477659 4.011248 4.631931 8 N 5.300234 5.311403 3.620188 2.864829 3.618094 9 N 2.598499 7.661131 4.711920 4.189777 4.256066 10 N 9.320468 14.636252 11.544797 11.680800 11.610012 11 C 7.234263 5.127255 4.677166 4.576486 5.108326 12 C 5.566053 5.288921 4.853441 3.001309 3.659334 13 C 4.244606 5.769448 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407841 1.951935 15 C 4.525941 3.608988 2.354272 2.456200 2.518072 16 C 5.044410 2.343300 3.623751 2.777733 2.479682 17 C 6.334118 1.349196 4.078959 4.160386 3.810282 18 C 7.066173 2.369977 3.618088 5.045523 4.813179 19 C 6.731101 3.630053 2.369978 4.889199 4.850761 20 C 5.542343 4.055062 1.377704 3.755267 3.872343 21 C 2.802119 5.818187 2.842038 2.389656 2.695613 22 C 1.766696 6.674968 4.149598 2.851902 2.985377 23 C 1.676672 8.421577 6.558084 4.406595 4.362183 24 C 2.557422 8.563418 6.027479 4.878976 4.871116 25 C 3.983281 9.791747 7.034749 6.335241 6.302356 26 C 4.662694 10.858519 8.382766 7.271430 7.204840 27 C 6.038253 12.035556 9.398713 8.609342 8.534538 28 C 6.742910 12.248058 9.257796 9.101989 9.044020 29 C 6.300935 11.319595 8.061174 8.380897 8.351023 30 C 4.997654 10.063860 6.858334 7.001795 6.988530 31 C 8.164958 13.557432 10.503129 10.525013 10.459196 32 H 8.267717 5.377583 5.230341 5.589802 6.057716 33 H 5.022001 5.672086 5.466395 2.678214 3.331078 34 H 4.755611 2.554570 4.517278 2.435830 1.978159 35 H 8.062650 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103329 2.176102 3.367520 3.652130 37 H 2.407667 9.193592 7.622200 5.176937 5.088251 38 H 4.369170 10.884758 8.760422 7.109262 7.028654 39 H 6.719698 12.885103 10.419441 9.386715 9.295449 40 H 7.134815 11.680299 8.199586 9.014189 8.996259 41 H 4.954690 9.399877 5.924767 6.578885 6.597040 42 H 4.880713 6.212796 2.330436 3.293185 4.059507 43 H 3.899185 6.636991 3.885086 2.490561 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961772 6.874577 6.015459 0.000000 10 N 15.518758 14.279686 13.503657 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781471 14.308883 13 C 3.585227 2.425917 1.439071 4.668408 12.091643 14 C 4.258276 3.350298 2.454870 3.766078 11.340366 15 C 4.259972 3.190858 2.854705 4.638496 12.036745 16 C 4.138706 3.715838 3.435679 5.582427 12.903698 17 C 4.758302 4.280019 4.388511 6.623834 13.701883 18 C 5.457831 4.463516 4.867101 6.864464 13.683731 19 C 5.530367 4.019483 4.467484 6.156777 12.909559 20 C 4.938459 3.329321 3.468720 5.041666 12.103393 21 C 5.697680 4.545096 3.747187 2.370522 9.902164 22 C 6.694361 5.791321 4.835841 1.340661 8.877948 23 C 8.450486 7.932158 6.804230 2.298064 7.752217 24 C 8.842344 7.968568 6.989949 1.332645 6.837374 25 C 10.262442 9.269792 8.351271 2.430962 5.370098 26 C 11.269230 10.438364 9.436130 3.704618 4.818498 27 C 12.583723 11.653966 10.700475 4.843756 3.498982 28 C 12.974710 11.826410 10.995215 5.043823 2.586985 29 C 12.117566 10.814574 10.085956 4.204694 3.500366 30 C 10.749776 9.497693 8.737535 2.823694 4.818168 31 C 14.377154 13.174346 12.375905 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865740 16.320041 33 H 2.146638 3.226606 2.126069 6.599994 14.041987 34 H 3.986619 4.119349 3.586008 5.788202 13.128244 35 H 6.246954 5.343552 5.862461 7.799069 14.376479 36 H 6.182183 4.674794 4.144178 2.545855 9.701794 37 H 9.183065 8.835873 7.652648 3.329589 7.685616 38 H 11.127254 10.504567 9.411460 4.059603 5.615661 39 H 13.387683 12.560089 11.556555 5.802916 3.480617 40 H 12.604452 11.153053 10.533930 4.841950 3.481944 41 H 10.143185 8.746788 8.094941 2.463343 5.634118 42 H 4.202122 2.490420 2.046795 4.746051 11.935385 43 H 4.000006 3.233960 2.078026 4.609263 11.868561 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249276 3.197754 1.546399 0.000000 15 C 3.984046 3.592354 2.540080 1.555157 0.000000 16 C 4.081723 3.709262 3.552287 2.553961 1.394116 17 C 4.485630 4.663093 4.678778 3.815436 2.384124 18 C 4.847800 5.426175 5.058392 4.340417 2.785649 19 C 4.741971 5.335279 4.410791 3.855618 2.433616 20 C 4.282418 4.464681 3.141439 2.575060 1.390604 21 C 5.592756 4.603354 2.497442 1.472522 2.425417 22 C 6.770790 5.501937 3.562967 2.556026 3.608964 23 C 8.786020 7.184749 5.606673 4.706807 5.825930 24 C 8.968064 7.606336 5.666942 4.772798 5.748175 25 C 10.324671 9.031847 6.987474 6.140734 7.022880 26 C 11.442086 10.006122 8.098157 7.267249 8.223401 27 C 12.700818 11.326660 9.333761 8.525220 9.418235 28 C 12.948108 11.755963 9.596193 8.809801 9.573122 29 C 11.978232 10.945870 8.685513 7.912897 8.569991 30 C 10.639246 9.576093 7.346321 6.542739 7.242261 31 C 14.317995 13.163542 10.968464 10.203218 10.926075 32 H 1.077335 3.125969 4.441443 5.199539 4.728759 33 H 3.142880 1.075933 2.840743 3.308823 3.995760 34 H 4.282108 3.495288 3.790393 2.785244 2.174722 35 H 5.598798 6.358745 6.126812 5.422442 3.867315 36 H 5.844247 5.198172 2.903765 2.187073 2.666865 37 H 9.624070 7.911681 6.513326 5.650287 6.786145 38 H 11.426890 9.846739 8.134379 7.308613 8.355213 39 H 13.573564 12.114420 10.208659 9.407718 10.344271 40 H 12.357069 11.479125 9.141024 8.408392 8.944434 41 H 9.923946 9.025098 6.717564 5.936745 6.512910 42 H 3.739528 3.331359 1.083224 2.176254 2.843717 43 H 4.119796 2.786503 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550702 4.677725 4.974500 4.273515 2.991215 22 C 4.497211 5.667527 6.084632 5.491587 4.283302 23 C 6.433448 7.632066 8.226979 7.791538 6.642431 24 C 6.547996 7.637600 8.002290 7.396745 6.291635 25 C 7.853336 8.855836 9.102861 8.433917 7.407385 26 C 8.964083 10.004520 10.345985 9.747419 8.710723 27 C 10.189044 11.167674 11.419659 10.775175 9.795624 28 C 10.430980 11.308472 11.391167 10.650545 9.754433 29 C 9.500119 10.312213 10.280142 9.467316 8.615190 30 C 8.177336 9.045239 9.079716 8.286937 7.365947 31 C 11.789942 12.620302 12.642755 11.881128 11.038016 32 H 4.729232 4.848762 5.041815 5.011858 4.815543 33 H 4.036449 5.143749 6.065115 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948716 4.855136 4.842916 3.902199 2.688039 37 H 7.290114 8.496610 9.169826 8.804049 7.668151 38 H 8.999369 10.108091 10.586730 10.078865 8.998282 39 H 11.063578 12.066976 12.379552 11.778183 10.786656 40 H 9.919651 10.634322 10.463406 9.584555 8.825385 41 H 7.519203 8.317540 8.238557 7.371679 6.491838 42 H 4.060299 5.003692 5.087462 4.185638 2.943757 43 H 4.395974 5.619329 6.096596 5.470389 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792431 3.598290 2.551851 1.467538 0.000000 26 C 6.004180 4.716136 3.012332 2.499826 1.397100 27 C 7.200493 5.971301 4.393824 3.765317 2.413226 28 C 7.394433 6.315386 5.204326 4.250429 2.783114 29 C 6.455593 5.537948 4.960781 3.745437 2.413816 30 C 5.092612 4.157582 3.789333 2.470633 1.398124 31 C 8.773063 7.727935 6.606959 5.678413 4.211122 32 H 6.503656 7.732524 9.807535 9.938760 11.272442 33 H 4.631630 5.287276 6.662881 7.261675 8.710588 34 H 3.879965 4.602661 6.243943 6.587559 7.955475 35 H 6.012229 7.084228 9.178125 8.922911 9.965459 36 H 1.080704 2.083065 4.441432 3.854081 4.912416 37 H 4.818310 3.473108 1.077488 2.232654 2.933936 38 H 6.183195 4.826872 2.704195 2.736410 2.159553 39 H 8.131416 6.855859 5.044654 4.638417 3.393148 40 H 6.937093 6.179307 5.903194 4.610612 3.394477 41 H 4.466056 3.771742 4.062183 2.659465 2.142663 42 H 2.683857 3.863077 6.046909 5.865850 7.061311 43 H 2.811376 3.521795 5.224713 5.426341 6.748052 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423534 13.663363 13.857824 12.841816 11.519270 33 H 9.571733 10.922363 11.468960 10.768542 9.397755 34 H 8.950857 10.230305 10.611999 9.794535 8.452739 35 H 11.205042 12.235159 12.155565 11.027883 9.879927 36 H 6.234439 7.305033 7.293900 6.206736 4.909736 37 H 2.874395 4.204696 5.250114 5.291917 4.306345 38 H 1.080104 2.124025 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256101 9.406231 9.520419 8.510183 7.224789 43 H 7.745616 8.999757 9.366542 8.566508 7.241160 31 32 33 34 35 31 C 0.000000 32 H 15.211905 0.000000 33 H 12.888571 4.154640 0.000000 34 H 11.997308 5.009410 3.572255 0.000000 35 H 13.365388 5.625239 7.019789 4.248423 0.000000 36 H 8.610300 6.655278 5.400993 4.512645 5.829791 37 H 6.580144 10.663072 7.284526 6.992195 10.106253 38 H 4.566832 12.441866 9.307478 8.857448 11.472548 39 H 2.665477 14.556781 11.644468 11.036670 13.196277 40 H 2.667042 13.167242 11.389164 10.313653 11.154569 41 H 4.582822 10.756415 8.957261 7.908347 9.025034 42 H 10.843715 4.579111 3.826537 4.525508 6.120840 43 H 10.742676 5.144391 2.779159 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585168 2.201497 0.000000 39 H 8.301857 4.644656 2.446031 0.000000 40 H 6.531426 6.313595 4.946141 4.292323 0.000000 41 H 4.104433 4.788718 4.288762 4.944385 2.472119 42 H 2.671296 7.015215 8.421325 10.333209 8.852943 43 H 3.371086 6.043239 7.693377 9.814035 9.103051 41 42 43 41 H 0.000000 42 H 6.493638 0.000000 43 H 6.735266 1.779717 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): 0.3356622 0.0584122 0.0556087 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 2821.9890965164 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 = 2821.9539063940 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1747. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3435 1156. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1747. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 1925 1808. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.48D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001221 -0.000000263 -0.000000572 2 9 -0.000001743 0.000002886 0.000000625 3 9 0.000001053 0.000000001 0.000000406 4 8 -0.000001631 0.000000080 -0.000000591 5 1 -0.000001761 0.000000693 -0.000000358 6 7 -0.000002467 -0.000000420 -0.000001130 7 7 -0.000000863 -0.000000650 -0.000000614 8 7 -0.000001228 -0.000000773 -0.000000813 9 7 0.000000609 -0.000000296 0.000000109 10 7 0.000003632 -0.000000760 0.000001055 11 6 -0.000001568 -0.000000434 -0.000000806 12 6 -0.000002165 -0.000000645 -0.000001137 13 6 -0.000000642 -0.000000956 -0.000000687 14 6 -0.000000697 -0.000000045 -0.000000317 15 6 -0.000000487 0.000000718 0.000000162 16 6 -0.000001204 0.000001494 0.000000214 17 6 -0.000001041 0.000002187 0.000000579 18 6 -0.000000153 0.000002195 0.000000924 19 6 0.000000558 0.000001530 0.000000856 20 6 0.000000343 0.000000709 0.000000482 21 6 0.000000031 -0.000000161 -0.000000045 22 6 -0.000000106 -0.000000222 -0.000000122 23 6 -0.000000603 -0.000000376 -0.000000428 24 6 0.000000356 -0.000000371 -0.000000055 25 6 0.000001028 -0.000000466 0.000000186 26 6 0.000000769 -0.000000607 0.000000026 27 6 0.000001426 -0.000000686 0.000000249 28 6 0.000002382 -0.000000617 0.000000652 29 6 0.000002670 -0.000000478 0.000000805 30 6 0.000001992 -0.000000403 0.000000579 31 6 0.000003080 -0.000000701 0.000000861 32 1 -0.000001540 -0.000000279 -0.000000714 33 1 -0.000002630 -0.000000713 -0.000001332 34 1 -0.000001928 0.000001507 -0.000000064 35 1 -0.000000027 0.000002814 0.000001256 36 1 0.000000755 -0.000000208 0.000000200 37 1 -0.000001020 -0.000000430 -0.000000599 38 1 0.000000034 -0.000000651 -0.000000270 39 1 0.000001227 -0.000000788 0.000000116 40 1 0.000003395 -0.000000432 0.000001108 41 1 0.000002197 -0.000000299 0.000000712 42 1 0.000000078 -0.000001186 -0.000000501 43 1 -0.000000890 -0.000001493 -0.000001007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003632 RMS 0.000001160 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 0.000000013 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 DE= 3.46D-11 DEPred=-3.81D-12 R=-9.06D+00 Trust test=-9.06D+00 RLast= 8.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00089 0.00346 0.00512 0.00618 0.00961 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01973 0.02088 0.02119 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02326 0.02383 0.02478 0.02504 0.02517 Eigenvalues --- 0.02724 0.02939 0.03939 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07141 0.07338 Eigenvalues --- 0.07947 0.08365 0.09125 0.11870 0.12707 Eigenvalues --- 0.14211 0.15808 0.15870 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16099 Eigenvalues --- 0.16142 0.16756 0.20178 0.21427 0.22088 Eigenvalues --- 0.22718 0.23006 0.23188 0.23739 0.23818 Eigenvalues --- 0.24025 0.24399 0.24804 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33117 0.34248 0.34730 Eigenvalues --- 0.34949 0.35365 0.35519 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38014 0.40979 Eigenvalues --- 0.41089 0.41391 0.42084 0.42497 0.42970 Eigenvalues --- 0.44026 0.45216 0.45580 0.46210 0.46382 Eigenvalues --- 0.46631 0.47178 0.47474 0.47844 0.49753 Eigenvalues --- 0.50297 0.52079 0.52447 0.52611 0.53458 Eigenvalues --- 0.53977 0.54752 0.55082 0.57035 0.57640 Eigenvalues --- 0.60902 0.67164 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-4.08797650D-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= 8.93653451D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003320 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 3.33857 -0.00000 0.00000 -0.00000 -0.00000 3.33857 R2 3.16845 -0.00000 0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 0.00000 0.00000 -0.00000 -0.00000 2.54961 R4 2.60348 0.00000 0.00000 0.00000 0.00000 2.60348 R5 1.82366 -0.00000 0.00000 -0.00000 -0.00000 1.82366 R6 2.66043 0.00000 0.00000 -0.00000 -0.00000 2.66043 R7 2.56481 -0.00000 0.00000 0.00000 0.00000 2.56481 R8 2.49036 -0.00000 0.00000 -0.00000 -0.00000 2.49036 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48893 -0.00000 0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 0.00000 0.00000 0.00000 0.00000 2.53972 R12 2.71945 -0.00000 0.00000 -0.00000 -0.00000 2.71945 R13 2.53348 -0.00000 0.00000 -0.00000 -0.00000 2.53348 R14 2.51833 -0.00000 0.00000 0.00000 0.00000 2.51833 R15 2.19015 0.00000 0.00000 0.00000 0.00000 2.19015 R16 2.03587 -0.00000 0.00000 -0.00000 -0.00000 2.03587 R17 2.03322 -0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92227 0.00000 0.00000 -0.00000 -0.00000 2.92227 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05588 0.00000 0.00000 -0.00000 -0.00000 2.05588 R21 2.93882 -0.00000 0.00000 -0.00000 -0.00000 2.93882 R22 2.78266 0.00000 0.00000 0.00000 0.00000 2.78266 R23 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R24 2.62786 0.00000 0.00000 0.00000 0.00000 2.62786 R25 2.61310 0.00000 0.00000 -0.00000 -0.00000 2.61310 R26 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R27 2.63003 0.00000 0.00000 0.00000 0.00000 2.63003 R28 2.61775 0.00000 0.00000 0.00000 0.00000 2.61775 R29 2.05252 -0.00000 0.00000 -0.00000 -0.00000 2.05252 R30 2.58171 0.00000 0.00000 0.00000 0.00000 2.58171 R31 2.60113 -0.00000 0.00000 0.00000 0.00000 2.60113 R32 2.04223 -0.00000 0.00000 -0.00000 -0.00000 2.04223 R33 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R34 2.03616 -0.00000 0.00000 -0.00000 -0.00000 2.03616 R35 2.77325 0.00000 0.00000 0.00000 0.00000 2.77325 R36 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R37 2.64207 0.00000 0.00000 0.00000 0.00000 2.64207 R38 2.61230 0.00000 0.00000 -0.00000 -0.00000 2.61230 R39 2.04110 -0.00000 0.00000 -0.00000 -0.00000 2.04110 R40 2.64058 0.00000 0.00000 -0.00000 -0.00000 2.64058 R41 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R42 2.64229 0.00000 0.00000 -0.00000 -0.00000 2.64229 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61004 0.00000 0.00000 -0.00000 -0.00000 2.61004 R45 2.04086 0.00000 0.00000 -0.00000 -0.00000 2.04086 R46 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 A1 1.55281 -0.00000 0.00000 0.00000 0.00000 1.55281 A2 1.90712 0.00000 0.00000 0.00000 0.00000 1.90712 A3 1.78887 -0.00000 0.00000 -0.00000 -0.00000 1.78887 A4 1.78510 0.00000 0.00000 0.00000 0.00000 1.78510 A5 1.91589 -0.00000 0.00000 -0.00000 -0.00000 1.91589 A6 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A7 2.25339 0.00000 0.00000 0.00000 0.00000 2.25339 A8 1.95723 -0.00000 0.00000 0.00000 0.00000 1.95723 A9 2.01034 -0.00000 0.00000 -0.00000 -0.00000 2.01034 A10 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 -0.00000 0.00000 -0.00000 -0.00000 2.12192 A12 1.92446 0.00000 0.00000 0.00000 0.00000 1.92446 A13 2.21970 -0.00000 0.00000 -0.00000 -0.00000 2.21970 A14 2.13902 -0.00000 0.00000 0.00000 0.00000 2.13902 A15 1.92989 0.00000 0.00000 -0.00000 -0.00000 1.92989 A16 1.87877 -0.00000 0.00000 0.00000 0.00000 1.87877 A17 1.91740 0.00000 0.00000 -0.00000 -0.00000 1.91740 A18 1.92798 -0.00000 0.00000 0.00000 0.00000 1.92798 A19 1.88826 -0.00000 0.00000 -0.00000 -0.00000 1.88826 A20 1.92181 -0.00000 0.00000 -0.00000 -0.00000 1.92181 A21 1.83125 0.00000 0.00000 -0.00000 -0.00000 1.83125 A22 1.95281 -0.00000 0.00000 -0.00000 -0.00000 1.95281 A23 1.95658 -0.00000 0.00000 0.00000 0.00000 1.95658 A24 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A25 1.94803 0.00000 0.00000 0.00000 0.00000 1.94803 A26 1.85764 0.00000 0.00000 -0.00000 -0.00000 1.85764 A27 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A28 2.12566 0.00000 0.00000 0.00000 0.00000 2.12566 A29 2.06198 -0.00000 0.00000 0.00000 0.00000 2.06198 A30 2.06487 0.00000 0.00000 -0.00000 -0.00000 2.06487 A31 2.13967 -0.00000 0.00000 0.00000 0.00000 2.13967 A32 2.07712 -0.00000 0.00000 0.00000 0.00000 2.07712 A33 2.06157 -0.00000 0.00000 0.00000 0.00000 2.06157 A34 2.08879 0.00000 0.00000 0.00000 0.00000 2.08879 A35 2.13195 0.00000 0.00000 -0.00000 -0.00000 2.13195 A36 2.08780 0.00000 0.00000 0.00000 0.00000 2.08780 A37 2.05453 -0.00000 0.00000 -0.00000 -0.00000 2.05453 A38 2.14004 -0.00000 0.00000 -0.00000 -0.00000 2.14004 A39 2.05210 -0.00000 0.00000 -0.00000 -0.00000 2.05210 A40 2.03362 0.00000 0.00000 -0.00000 -0.00000 2.03362 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.16342 0.00000 0.00000 0.00000 0.00000 2.16342 A43 2.22609 -0.00000 0.00000 -0.00000 -0.00000 2.22609 A44 2.04278 0.00000 0.00000 -0.00000 -0.00000 2.04278 A45 2.01429 0.00000 0.00000 0.00000 0.00000 2.01429 A46 1.96825 0.00000 0.00000 -0.00000 -0.00000 1.96825 A47 2.19335 0.00000 0.00000 0.00000 0.00000 2.19335 A48 2.12024 -0.00000 0.00000 0.00000 0.00000 2.12024 A49 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A50 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10017 A51 2.22961 0.00000 0.00000 0.00000 0.00000 2.22961 A52 1.99306 -0.00000 0.00000 -0.00000 -0.00000 1.99306 A53 2.10157 -0.00000 0.00000 -0.00000 -0.00000 2.10157 A54 2.18851 0.00000 0.00000 0.00000 0.00000 2.18851 A55 2.12087 0.00000 0.00000 0.00000 0.00000 2.12087 A56 2.07865 -0.00000 0.00000 -0.00000 -0.00000 2.07865 A57 2.08366 -0.00000 0.00000 -0.00000 -0.00000 2.08366 A58 2.10324 0.00000 0.00000 0.00000 0.00000 2.10324 A59 2.10828 0.00000 0.00000 0.00000 0.00000 2.10828 A60 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07165 A61 2.08848 0.00000 0.00000 0.00000 0.00000 2.08848 A62 2.09983 -0.00000 0.00000 -0.00000 -0.00000 2.09983 A63 2.09488 0.00000 0.00000 0.00000 0.00000 2.09488 A64 2.09907 -0.00000 0.00000 -0.00000 -0.00000 2.09907 A65 2.09150 0.00000 0.00000 0.00000 0.00000 2.09150 A66 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A67 2.08761 0.00000 0.00000 0.00000 0.00000 2.08761 A68 2.09416 0.00000 0.00000 -0.00000 -0.00000 2.09416 A69 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A70 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A71 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A73 3.14200 0.00000 0.00000 -0.00000 -0.00000 3.14200 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00594 0.00000 0.00000 0.00000 0.00000 -0.00594 D2 3.08046 0.00000 0.00000 0.00000 0.00000 3.08046 D3 0.00231 -0.00000 0.00000 0.00000 0.00000 0.00231 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13793 D5 -2.84931 -0.00000 0.00000 -0.00000 -0.00000 -2.84932 D6 -0.76889 0.00000 0.00000 -0.00000 -0.00000 -0.76889 D7 1.31659 -0.00000 0.00000 -0.00000 -0.00000 1.31659 D8 0.00314 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0.00000 -0.00000 -0.00000 0.00804 D27 -3.08098 -0.00000 0.00000 -0.00000 -0.00000 -3.08098 D28 -0.00635 0.00000 0.00000 0.00000 0.00000 -0.00634 D29 -3.13879 0.00000 0.00000 -0.00000 -0.00000 -3.13879 D30 1.21141 0.00000 0.00000 0.00000 0.00000 1.21141 D31 -0.89141 0.00000 0.00000 0.00000 0.00000 -0.89141 D32 -2.94889 0.00000 0.00000 0.00000 0.00000 -2.94889 D33 -2.99383 -0.00000 0.00000 0.00000 0.00000 -2.99383 D34 1.18653 0.00000 0.00000 0.00000 0.00000 1.18653 D35 -0.87095 -0.00000 0.00000 0.00000 0.00000 -0.87095 D36 -0.88908 -0.00000 0.00000 0.00000 0.00000 -0.88908 D37 -2.99190 0.00000 0.00000 0.00000 0.00000 -2.99190 D38 1.23380 -0.00000 0.00000 0.00000 0.00000 1.23380 D39 -0.06905 -0.00000 0.00000 0.00000 0.00000 -0.06905 D40 -3.12420 -0.00000 0.00000 0.00000 0.00000 -3.12420 D41 1.95869 -0.00000 0.00000 0.00000 0.00000 1.95869 D42 -1.09646 -0.00000 0.00000 0.00000 0.00000 -1.09646 D43 -2.21183 0.00000 0.00000 0.00000 0.00000 -2.21183 D44 1.01621 0.00000 0.00000 0.00000 0.00000 1.01622 D45 0.10710 -0.00000 0.00000 -0.00000 -0.00000 0.10710 D46 -3.02570 -0.00000 0.00000 -0.00000 -0.00000 -3.02571 D47 -1.94156 -0.00000 0.00000 -0.00000 -0.00000 -1.94156 D48 1.20882 -0.00000 0.00000 -0.00000 -0.00000 1.20882 D49 2.24751 -0.00000 0.00000 -0.00000 -0.00000 2.24751 D50 -0.88530 -0.00000 0.00000 -0.00000 -0.00000 -0.88530 D51 -3.08673 -0.00000 0.00000 -0.00000 -0.00000 -3.08673 D52 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D53 -0.02846 -0.00000 0.00000 0.00000 0.00000 -0.02846 D54 3.05321 0.00000 0.00000 0.00000 0.00000 3.05321 D55 0.03888 0.00000 0.00000 0.00000 0.00000 0.03888 D56 3.13427 0.00000 0.00000 0.00000 0.00000 3.13427 D57 -3.01772 0.00000 0.00000 0.00000 0.00000 -3.01772 D58 0.07767 -0.00000 0.00000 0.00000 0.00000 0.07767 D59 3.13592 0.00000 0.00000 0.00000 0.00000 3.13592 D60 -0.05089 0.00000 0.00000 -0.00000 -0.00000 -0.05089 D61 0.05206 -0.00000 0.00000 -0.00000 -0.00000 0.05206 D62 -3.13475 -0.00000 0.00000 -0.00000 -0.00000 -3.13475 D63 -3.10158 -0.00000 0.00000 -0.00000 -0.00000 -3.10158 D64 0.08206 -0.00000 0.00000 0.00000 0.00000 0.08206 D65 0.08592 -0.00000 0.00000 0.00000 0.00000 0.08592 D66 -3.01363 0.00000 0.00000 0.00000 0.00000 -3.01363 D67 -0.03782 -0.00000 0.00000 -0.00000 -0.00000 -0.03782 D68 3.05958 -0.00000 0.00000 -0.00000 -0.00000 3.05958 D69 3.05048 0.00000 0.00000 -0.00000 -0.00000 3.05048 D70 -0.04363 0.00000 0.00000 -0.00000 -0.00000 -0.04363 D71 0.08517 -0.00000 0.00000 0.00000 0.00000 0.08518 D72 -3.11610 0.00000 0.00000 0.00000 0.00000 -3.11610 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01683 -0.00000 0.00000 0.00000 0.00000 0.01683 D75 0.00174 0.00000 0.00000 -0.00000 -0.00000 0.00174 D76 3.13365 -0.00000 0.00000 0.00000 0.00000 3.13365 D77 -3.13332 0.00000 0.00000 -0.00001 -0.00001 -3.13333 D78 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D79 -3.08870 -0.00000 0.00000 -0.00005 -0.00005 -3.08876 D80 0.05394 -0.00000 0.00000 -0.00005 -0.00005 0.05389 D81 0.06313 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0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D106 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-5.727575D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232999 5.345030 7.761934 2 9 0 -0.190511 7.364944 1.404124 3 9 0 2.984915 10.101591 4.850506 4 8 0 2.750461 5.900376 5.089310 5 1 0 1.807522 5.708601 5.015880 6 7 0 4.881590 6.221713 1.538578 7 7 0 4.823720 8.230834 2.567274 8 7 0 4.701907 7.230231 3.467401 9 7 0 1.897491 7.717778 8.766771 10 7 0 -0.126128 9.166922 15.928867 11 6 0 4.932422 7.573725 1.431008 12 6 0 4.726903 6.044485 2.835253 13 6 0 4.432869 7.515271 4.852067 14 6 0 2.936214 7.293472 5.171724 15 6 0 2.054723 8.057728 4.143425 16 6 0 1.276309 7.346427 3.231460 17 6 0 0.556276 8.057436 2.289051 18 6 0 0.540318 9.448878 2.264298 19 6 0 1.343751 10.158558 3.141666 20 6 0 2.091765 9.443497 4.033642 21 6 0 2.580970 7.822247 6.499324 22 6 0 2.227455 7.106035 7.620356 23 6 0 1.797239 5.503446 9.373221 24 6 0 1.660104 6.849269 9.749259 25 6 0 1.279791 7.324116 11.084756 26 6 0 1.086428 6.437879 12.147339 27 6 0 0.724756 6.907747 13.396083 28 6 0 0.552445 8.280027 13.595319 29 6 0 0.745445 9.175296 12.538756 30 6 0 1.106548 8.695446 11.294974 31 6 0 0.178040 8.769365 14.883566 32 1 0 5.059802 8.087039 0.492427 33 1 0 4.632995 5.108156 3.356886 34 1 0 1.257851 6.267782 3.199762 35 1 0 -0.142560 9.934013 1.572894 36 1 0 2.587619 8.896364 6.618275 37 1 0 1.651100 4.629204 9.985859 38 1 0 1.220017 5.374653 12.011952 39 1 0 0.576690 6.220009 14.215259 40 1 0 0.611389 10.235039 12.697903 41 1 0 1.257392 9.376963 10.471301 42 1 0 4.710496 8.546200 5.035050 43 1 0 5.017472 6.852215 5.486241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097548 0.000000 3 F 5.627315 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802503 4.447515 4.551040 0.965040 0.000000 6 N 6.820100 5.201082 5.442398 4.153633 4.669562 7 N 6.482607 5.219692 3.477655 4.011247 4.631931 8 N 5.300236 5.311404 3.620186 2.864829 3.618095 9 N 2.598499 7.661124 4.711920 4.189777 4.256063 10 N 9.320469 14.636237 11.544795 11.680800 11.610007 11 C 7.234265 5.127255 4.677163 4.576486 5.108326 12 C 5.566056 5.288922 4.853439 3.001310 3.659335 13 C 4.244609 5.769449 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407840 1.951935 15 C 4.525939 3.608988 2.354272 2.456200 2.518072 16 C 5.044407 2.343300 3.623751 2.777732 2.479681 17 C 6.334114 1.349196 4.078959 4.160386 3.810282 18 C 7.066169 2.369977 3.618087 5.045522 4.813179 19 C 6.731099 3.630053 2.369978 4.889199 4.850761 20 C 5.542341 4.055062 1.377705 3.755267 3.872343 21 C 2.802119 5.818186 2.842039 2.389656 2.695612 22 C 1.766696 6.674963 4.149599 2.851902 2.985375 23 C 1.676672 8.421569 6.558084 4.406595 4.362180 24 C 2.557422 8.563409 6.027480 4.878976 4.871112 25 C 3.983282 9.791735 7.034749 6.335241 6.302352 26 C 4.662695 10.858485 8.382769 7.271430 7.204827 27 C 6.038254 12.035523 9.398715 8.609341 8.534526 28 C 6.742911 12.248044 9.257795 9.101989 9.044016 29 C 6.300936 11.319603 8.061169 8.380897 8.351027 30 C 4.997655 10.063871 6.858329 7.001795 6.988536 31 C 8.164960 13.557417 10.503126 10.525013 10.459192 32 H 8.267717 5.377582 5.230337 5.589801 6.057715 33 H 5.022006 5.672088 5.466395 2.678216 3.331080 34 H 4.755607 2.554570 4.517278 2.435830 1.978158 35 H 8.062646 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103328 2.176103 3.367521 3.652130 37 H 2.407666 9.193583 7.622200 5.176936 5.088247 38 H 4.369172 10.884707 8.760429 7.109262 7.028634 39 H 6.719699 12.885056 10.419445 9.386714 9.295432 40 H 7.134816 11.680322 8.199577 9.014190 8.996268 41 H 4.954691 9.399911 5.924758 6.578885 6.597055 42 H 4.880715 6.212798 2.330436 3.293185 4.059507 43 H 3.899189 6.636991 3.885086 2.490560 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961774 6.874577 6.015461 0.000000 10 N 15.518760 14.279686 13.503660 7.582260 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781474 14.308887 13 C 3.585227 2.425917 1.439071 4.668411 12.091647 14 C 4.258275 3.350297 2.454870 3.766078 11.340365 15 C 4.259971 3.190856 2.854705 4.638493 12.036738 16 C 4.138706 3.715837 3.435680 5.582423 12.903688 17 C 4.758301 4.280018 4.388512 6.623828 13.701869 18 C 5.457830 4.463514 4.867102 6.864458 13.683717 19 C 5.530366 4.019481 4.467484 6.156773 12.909547 20 C 4.938457 3.329319 3.468719 5.041663 12.103385 21 C 5.697680 4.545095 3.747187 2.370522 9.902162 22 C 6.694362 5.791321 4.835842 1.340661 8.877948 23 C 8.450489 7.932159 6.804233 2.298064 7.752219 24 C 8.842346 7.968570 6.989953 1.332645 6.837375 25 C 10.262444 9.269793 8.351274 2.430962 5.370098 26 C 11.269241 10.438376 9.436145 3.704619 4.818498 27 C 12.583733 11.653977 10.700488 4.843757 3.498982 28 C 12.974712 11.826411 10.995218 5.043822 2.586985 29 C 12.117561 10.814564 10.085948 4.204693 3.500366 30 C 10.749770 9.497683 8.737526 2.823692 4.818168 31 C 14.377156 13.174346 12.375908 6.440304 1.158976 32 H 2.146073 2.093179 3.116517 8.865739 16.320040 33 H 2.146638 3.226606 2.126069 6.599998 14.041992 34 H 3.986620 4.119349 3.586010 5.788197 13.128234 35 H 6.246954 5.343551 5.862461 7.799062 14.376462 36 H 6.182182 4.674792 4.144178 2.545855 9.701792 37 H 9.183066 8.835873 7.652650 3.329590 7.685621 38 H 11.127272 10.504589 9.411486 4.059606 5.615660 39 H 13.387697 12.560106 11.556575 5.802917 3.480617 40 H 12.604441 11.153036 10.533915 4.841947 3.481945 41 H 10.143172 8.746768 8.094921 2.463339 5.634117 42 H 4.202122 2.490420 2.046795 4.746054 11.935388 43 H 4.000006 3.233961 2.078026 4.609268 11.868569 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513405 0.000000 14 C 4.249275 3.197754 1.546399 0.000000 15 C 3.984045 3.592354 2.540081 1.555157 0.000000 16 C 4.081722 3.709263 3.552287 2.553961 1.394116 17 C 4.485629 4.663093 4.678778 3.815436 2.384124 18 C 4.847798 5.426175 5.058393 4.340417 2.785649 19 C 4.741969 5.335279 4.410792 3.855618 2.433616 20 C 4.282415 4.464680 3.141439 2.575060 1.390604 21 C 5.592755 4.603355 2.497443 1.472522 2.425417 22 C 6.770790 5.501939 3.562969 2.556026 3.608962 23 C 8.786021 7.184753 5.606677 4.706807 5.825927 24 C 8.968065 7.606340 5.666946 4.772798 5.748171 25 C 10.324672 9.031851 6.987479 6.140734 7.022876 26 C 11.442096 10.006136 8.098175 7.267252 8.223390 27 C 12.700826 11.326673 9.333777 8.525222 9.418224 28 C 12.948108 11.755967 9.596197 8.809801 9.573116 29 C 11.978225 10.945865 8.685504 7.912894 8.569992 30 C 10.639238 9.576087 7.346311 6.542736 7.242263 31 C 14.317995 13.163546 10.968468 10.203217 10.926069 32 H 1.077335 3.125969 4.441443 5.199538 4.728757 33 H 3.142880 1.075933 2.840743 3.308824 3.995762 34 H 4.282108 3.495290 3.790393 2.785244 2.174722 35 H 5.598797 6.358745 6.126812 5.422442 3.867315 36 H 5.844245 5.198172 2.903766 2.187073 2.666865 37 H 9.624071 7.911684 6.513328 5.650286 6.786142 38 H 11.426908 9.846761 8.134409 7.308619 8.355198 39 H 13.573578 12.114438 10.208683 9.407721 10.344257 40 H 12.357055 11.479113 9.141006 8.408388 8.944439 41 H 9.923930 9.025083 6.717540 5.936740 6.512920 42 H 3.739528 3.331358 1.083224 2.176254 2.843718 43 H 4.119797 2.786502 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550701 4.677724 4.974498 4.273515 2.991214 22 C 4.497208 5.667524 6.084629 5.491584 4.283300 23 C 6.433442 7.632059 8.226972 7.791534 6.642429 24 C 6.547990 7.637592 8.002283 7.396740 6.291632 25 C 7.853328 8.855826 9.102852 8.433910 7.407381 26 C 8.964062 10.004493 10.345958 9.747401 8.710714 27 C 10.189024 11.167647 11.419632 10.775157 9.795614 28 C 10.430971 11.308460 11.391154 10.650536 9.754427 29 C 9.500123 10.312219 10.280147 9.467317 8.615189 30 C 8.177342 9.045248 9.079724 8.286941 7.365947 31 C 11.789932 12.620290 12.642741 11.881118 11.038009 32 H 4.729231 4.848760 5.041812 5.011855 4.815539 33 H 4.036451 5.143751 6.065116 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948715 4.855135 4.842915 3.902198 2.688039 37 H 7.290108 8.496604 9.169820 8.804044 7.668148 38 H 8.999338 10.108050 10.586692 10.078840 8.998270 39 H 11.063550 12.066939 12.379515 11.778159 10.786643 40 H 9.919664 10.634340 10.463422 9.584564 8.825388 41 H 7.519224 8.317567 8.238584 7.371696 6.491846 42 H 4.060300 5.003694 5.087463 4.185639 2.943758 43 H 4.395974 5.619329 6.096597 5.470390 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515219 2.218117 1.404084 0.000000 25 C 4.792430 3.598290 2.551851 1.467539 0.000000 26 C 6.004182 4.716137 3.012333 2.499826 1.397100 27 C 7.200495 5.971301 4.393825 3.765318 2.413226 28 C 7.394432 6.315386 5.204328 4.250430 2.783114 29 C 6.455590 5.537947 4.960783 3.745437 2.413816 30 C 5.092608 4.157581 3.789335 2.470634 1.398124 31 C 8.773062 7.727935 6.606961 5.678414 4.211122 32 H 6.503655 7.732524 9.807536 9.938760 11.272442 33 H 4.631632 5.287280 6.662887 7.261680 8.710593 34 H 3.879963 4.602658 6.243937 6.587553 7.955467 35 H 6.012227 7.084224 9.178117 8.922902 9.965448 36 H 1.080704 2.083065 4.441432 3.854082 4.912416 37 H 4.818310 3.473108 1.077488 2.232655 2.933938 38 H 6.183201 4.826875 2.704195 2.736411 2.159554 39 H 8.131419 6.855860 5.044655 4.638417 3.393148 40 H 6.937088 6.179305 5.903196 4.610612 3.394477 41 H 4.466050 3.771739 4.062185 2.659465 2.142663 42 H 2.683857 3.863078 6.046913 5.865854 7.061315 43 H 2.811377 3.521798 5.224719 5.426348 6.748060 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785012 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423542 13.663370 13.857824 12.841807 11.519262 33 H 9.571748 10.922378 11.468965 10.768539 9.397751 34 H 8.950836 10.230284 10.611991 9.794540 8.452746 35 H 11.205010 12.235126 12.155550 11.027889 9.879937 36 H 6.234443 7.305035 7.293898 6.206731 4.909731 37 H 2.874396 4.204699 5.250119 5.291922 4.306349 38 H 1.080104 2.124024 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139423 1.079656 42 H 8.256122 9.406249 9.520423 8.510171 7.224775 43 H 7.745644 8.999783 9.366549 8.566498 7.241146 31 32 33 34 35 31 C 0.000000 32 H 15.211904 0.000000 33 H 12.888577 4.154640 0.000000 34 H 11.997299 5.009410 3.572257 0.000000 35 H 13.365372 5.625236 7.019790 4.248423 0.000000 36 H 8.610298 6.655276 5.400994 4.512644 5.829790 37 H 6.580149 10.663072 7.284530 6.992189 10.106245 38 H 4.566831 12.441882 9.307502 8.857415 11.472502 39 H 2.665477 14.556793 11.644488 11.036642 13.196232 40 H 2.667042 13.167228 11.389155 10.313667 11.154589 41 H 4.582822 10.756400 8.957249 7.908368 9.025065 42 H 10.843718 4.579111 3.826537 4.525509 6.120841 43 H 10.742684 5.144391 2.779158 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585175 2.201494 0.000000 39 H 8.301861 4.644658 2.446030 0.000000 40 H 6.531417 6.313601 4.946140 4.292323 0.000000 41 H 4.104423 4.788723 4.288762 4.944385 2.472119 42 H 2.671296 7.015217 8.421360 10.333236 8.852919 43 H 3.371087 6.043243 7.693422 9.814071 9.103028 41 42 43 41 H 0.000000 42 H 6.493606 0.000000 43 H 6.735233 1.779717 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): 0.3356619 0.0584122 0.0556087 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 2821.9892775793 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 = 2821.9540874547 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2007. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3435 1156. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2932. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2874 225. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.48D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001184 -0.000000248 -0.000000583 2 9 -0.000001738 0.000002895 0.000000628 3 9 0.000001006 -0.000000039 0.000000369 4 8 -0.000001605 0.000000066 -0.000000588 5 1 -0.000001770 0.000000710 -0.000000372 6 7 -0.000002407 -0.000000427 -0.000001125 7 7 -0.000000820 -0.000000632 -0.000000607 8 7 -0.000001232 -0.000000802 -0.000000840 9 7 0.000000636 -0.000000283 0.000000107 10 7 0.000003637 -0.000000761 0.000001053 11 6 -0.000001633 -0.000000426 -0.000000807 12 6 -0.000002197 -0.000000646 -0.000001114 13 6 -0.000000646 -0.000000956 -0.000000663 14 6 -0.000000693 -0.000000094 -0.000000269 15 6 -0.000000510 0.000000800 0.000000133 16 6 -0.000001244 0.000001480 0.000000177 17 6 -0.000001030 0.000002190 0.000000586 18 6 -0.000000134 0.000002213 0.000000942 19 6 0.000000581 0.000001396 0.000000897 20 6 0.000000387 0.000000814 0.000000475 21 6 0.000000034 -0.000000180 -0.000000085 22 6 -0.000000107 -0.000000210 -0.000000155 23 6 -0.000000672 -0.000000376 -0.000000394 24 6 0.000000331 -0.000000387 -0.000000021 25 6 0.000001051 -0.000000465 0.000000198 26 6 0.000000778 -0.000000602 0.000000026 27 6 0.000001455 -0.000000679 0.000000245 28 6 0.000002388 -0.000000624 0.000000620 29 6 0.000002643 -0.000000482 0.000000802 30 6 0.000001981 -0.000000409 0.000000582 31 6 0.000003065 -0.000000688 0.000000887 32 1 -0.000001535 -0.000000279 -0.000000717 33 1 -0.000002638 -0.000000716 -0.000001332 34 1 -0.000001932 0.000001508 -0.000000068 35 1 -0.000000034 0.000002821 0.000001246 36 1 0.000000768 -0.000000195 0.000000204 37 1 -0.000001025 -0.000000435 -0.000000572 38 1 0.000000061 -0.000000664 -0.000000285 39 1 0.000001236 -0.000000789 0.000000125 40 1 0.000003382 -0.000000436 0.000001107 41 1 0.000002179 -0.000000299 0.000000702 42 1 0.000000073 -0.000001176 -0.000000500 43 1 -0.000000888 -0.000001490 -0.000001014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003637 RMS 0.000001160 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 0.000000014 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= -1.18D-11 DEPred=-5.73D-12 R= 2.06D+00 Trust test= 2.06D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00089 0.00346 0.00512 0.00618 0.00961 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01973 0.02088 0.02119 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02326 0.02383 0.02478 0.02504 0.02517 Eigenvalues --- 0.02724 0.02939 0.03939 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07141 0.07338 Eigenvalues --- 0.07947 0.08365 0.09125 0.11870 0.12707 Eigenvalues --- 0.14211 0.15808 0.15870 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16099 Eigenvalues --- 0.16142 0.16756 0.20178 0.21427 0.22088 Eigenvalues --- 0.22718 0.23006 0.23188 0.23739 0.23818 Eigenvalues --- 0.24025 0.24399 0.24804 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33117 0.34248 0.34730 Eigenvalues --- 0.34949 0.35365 0.35519 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38014 0.40979 Eigenvalues --- 0.41089 0.41391 0.42084 0.42497 0.42970 Eigenvalues --- 0.44026 0.45216 0.45580 0.46210 0.46382 Eigenvalues --- 0.46631 0.47178 0.47474 0.47844 0.49753 Eigenvalues --- 0.50297 0.52079 0.52447 0.52611 0.53458 Eigenvalues --- 0.53977 0.54752 0.55082 0.57035 0.57640 Eigenvalues --- 0.60902 0.67164 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-4.84038364D-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= 8.93653451D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003601 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 3.33857 0.00000 0.00000 0.00000 0.00000 3.33857 R2 3.16845 0.00000 0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 -0.00000 0.00000 0.00000 0.00000 2.54961 R4 2.60348 -0.00000 0.00000 -0.00000 -0.00000 2.60348 R5 1.82366 0.00000 0.00000 0.00000 0.00000 1.82366 R6 2.66043 -0.00000 0.00000 0.00000 0.00000 2.66043 R7 2.56481 0.00000 0.00000 -0.00000 -0.00000 2.56481 R8 2.49036 0.00000 0.00000 0.00000 0.00000 2.49036 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48893 0.00000 0.00000 0.00000 0.00000 2.48893 R11 2.53972 -0.00000 0.00000 -0.00000 -0.00000 2.53972 R12 2.71945 0.00000 0.00000 0.00000 0.00000 2.71945 R13 2.53348 0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.51833 0.00000 0.00000 -0.00000 -0.00000 2.51833 R15 2.19015 -0.00000 0.00000 -0.00000 -0.00000 2.19015 R16 2.03587 0.00000 0.00000 0.00000 0.00000 2.03587 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92227 -0.00000 0.00000 0.00000 0.00000 2.92227 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05588 -0.00000 0.00000 0.00000 0.00000 2.05588 R21 2.93882 0.00000 0.00000 0.00000 0.00000 2.93882 R22 2.78266 -0.00000 0.00000 -0.00000 -0.00000 2.78266 R23 2.63450 0.00000 0.00000 -0.00000 -0.00000 2.63450 R24 2.62786 -0.00000 0.00000 -0.00000 -0.00000 2.62786 R25 2.61310 -0.00000 0.00000 0.00000 0.00000 2.61310 R26 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R27 2.63003 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R28 2.61775 -0.00000 0.00000 -0.00000 -0.00000 2.61775 R29 2.05252 0.00000 0.00000 0.00000 0.00000 2.05252 R30 2.58171 -0.00000 0.00000 -0.00000 -0.00000 2.58171 R31 2.60113 0.00000 0.00000 -0.00000 -0.00000 2.60113 R32 2.04223 0.00000 0.00000 0.00000 0.00000 2.04223 R33 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R34 2.03616 0.00000 0.00000 0.00000 0.00000 2.03616 R35 2.77325 -0.00000 0.00000 -0.00000 -0.00000 2.77325 R36 2.64014 -0.00000 0.00000 -0.00000 -0.00000 2.64014 R37 2.64207 -0.00000 0.00000 -0.00000 -0.00000 2.64207 R38 2.61230 -0.00000 0.00000 0.00000 0.00000 2.61230 R39 2.04110 0.00000 0.00000 0.00000 0.00000 2.04110 R40 2.64058 0.00000 0.00000 0.00000 0.00000 2.64058 R41 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R42 2.64229 0.00000 0.00000 0.00000 0.00000 2.64229 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R45 2.04086 -0.00000 0.00000 0.00000 0.00000 2.04086 R46 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 A1 1.55281 0.00000 0.00000 -0.00000 -0.00000 1.55281 A2 1.90712 -0.00000 0.00000 -0.00000 -0.00000 1.90712 A3 1.78887 0.00000 0.00000 0.00000 0.00000 1.78887 A4 1.78510 -0.00000 0.00000 -0.00000 -0.00000 1.78510 A5 1.91589 0.00000 0.00000 0.00000 0.00000 1.91589 A6 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A7 2.25339 -0.00000 0.00000 -0.00000 -0.00000 2.25339 A8 1.95723 0.00000 0.00000 -0.00000 -0.00000 1.95723 A9 2.01034 0.00000 0.00000 0.00000 0.00000 2.01034 A10 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A11 2.12192 0.00000 0.00000 0.00000 0.00000 2.12192 A12 1.92446 -0.00000 0.00000 -0.00000 -0.00000 1.92446 A13 2.21970 0.00000 0.00000 0.00000 0.00000 2.21970 A14 2.13902 0.00000 0.00000 -0.00000 -0.00000 2.13902 A15 1.92989 -0.00000 0.00000 0.00000 0.00000 1.92989 A16 1.87877 0.00000 0.00000 -0.00000 -0.00000 1.87877 A17 1.91740 -0.00000 0.00000 -0.00000 -0.00000 1.91740 A18 1.92798 0.00000 0.00000 -0.00000 -0.00000 1.92798 A19 1.88826 0.00000 0.00000 0.00000 0.00000 1.88826 A20 1.92181 0.00000 0.00000 0.00000 0.00000 1.92181 A21 1.83125 -0.00000 0.00000 0.00000 0.00000 1.83125 A22 1.95281 0.00000 0.00000 0.00000 0.00000 1.95281 A23 1.95658 0.00000 0.00000 -0.00000 -0.00000 1.95658 A24 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A25 1.94803 -0.00000 0.00000 -0.00000 -0.00000 1.94803 A26 1.85764 0.00000 0.00000 0.00000 0.00000 1.85764 A27 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A28 2.12566 -0.00000 0.00000 -0.00000 -0.00000 2.12566 A29 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 A30 2.06487 -0.00000 0.00000 0.00000 0.00000 2.06487 A31 2.13967 0.00000 0.00000 -0.00000 -0.00000 2.13967 A32 2.07712 0.00000 0.00000 -0.00000 -0.00000 2.07712 A33 2.06157 0.00000 0.00000 -0.00000 -0.00000 2.06157 A34 2.08879 -0.00000 0.00000 -0.00000 -0.00000 2.08879 A35 2.13195 -0.00000 0.00000 0.00000 0.00000 2.13195 A36 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A37 2.05453 0.00000 0.00000 0.00000 0.00000 2.05453 A38 2.14004 0.00000 0.00000 0.00000 0.00000 2.14004 A39 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 A40 2.03362 0.00000 0.00000 0.00000 0.00000 2.03362 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.16342 -0.00000 0.00000 -0.00000 -0.00000 2.16342 A43 2.22609 0.00000 0.00000 0.00000 0.00000 2.22609 A44 2.04278 -0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01429 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2.09488 A64 2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A65 2.09150 -0.00000 0.00000 -0.00000 -0.00000 2.09150 A66 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A67 2.08761 -0.00000 0.00000 -0.00000 -0.00000 2.08761 A68 2.09416 -0.00000 0.00000 0.00000 0.00000 2.09416 A69 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A70 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A71 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A72 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A73 3.14200 -0.00000 0.00000 0.00000 0.00000 3.14200 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00594 -0.00000 0.00000 -0.00000 -0.00000 -0.00594 D2 3.08046 -0.00000 0.00000 -0.00000 -0.00000 3.08046 D3 0.00231 0.00000 0.00000 -0.00000 -0.00000 0.00231 D4 3.13793 0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.84932 0.00000 0.00000 0.00000 0.00000 -2.84931 D6 -0.76889 -0.00000 0.00000 0.00000 0.00000 -0.76889 D7 1.31659 0.00000 0.00000 0.00000 0.00000 1.31659 D8 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D9 3.13666 -0.00000 0.00000 -0.00000 -0.00000 3.13666 D10 -0.01124 -0.00000 0.00000 -0.00000 -0.00000 -0.01124 D11 3.13337 -0.00000 0.00000 -0.00000 -0.00000 3.13337 D12 -0.01275 0.00000 0.00000 0.00000 0.00000 -0.01275 D13 -3.04142 0.00000 0.00000 -0.00000 -0.00000 -3.04142 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00595 D15 -3.12773 0.00000 0.00000 0.00000 0.00000 -3.12773 D16 0.01589 0.00000 0.00000 0.00000 0.00000 0.01589 D17 -3.12856 -0.00000 0.00000 0.00000 0.00000 -3.12856 D18 3.03232 0.00000 0.00000 0.00000 0.00000 3.03233 D19 -0.11212 0.00000 0.00000 0.00000 0.00000 -0.11212 D20 1.76021 0.00000 0.00000 0.00000 0.00000 1.76021 D21 -0.34729 0.00000 0.00000 0.00000 0.00000 -0.34728 D22 -2.43999 0.00000 0.00000 0.00000 0.00000 -2.43999 D23 -1.24429 0.00000 0.00000 0.00000 0.00000 -1.24429 D24 2.93140 0.00000 0.00000 0.00000 0.00000 2.93140 D25 0.83869 0.00000 0.00000 0.00000 0.00000 0.83870 D26 0.00804 0.00000 0.00000 0.00000 0.00000 0.00804 D27 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D45 0.10710 0.00000 0.00000 0.00000 0.00000 0.10710 D46 -3.02571 0.00000 0.00000 0.00000 0.00000 -3.02570 D47 -1.94156 0.00000 0.00000 0.00000 0.00000 -1.94156 D48 1.20882 0.00000 0.00000 0.00000 0.00000 1.20882 D49 2.24751 0.00000 0.00000 0.00000 0.00000 2.24751 D50 -0.88530 0.00000 0.00000 0.00000 0.00000 -0.88530 D51 -3.08673 0.00000 0.00000 0.00000 0.00000 -3.08673 D52 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D53 -0.02846 -0.00000 0.00000 -0.00000 -0.00000 -0.02846 D54 3.05321 -0.00000 0.00000 -0.00000 -0.00000 3.05321 D55 0.03888 -0.00000 0.00000 -0.00000 -0.00000 0.03888 D56 3.13427 -0.00000 0.00000 -0.00000 -0.00000 3.13427 D57 -3.01772 -0.00000 0.00000 -0.00000 -0.00000 -3.01772 D58 0.07767 0.00000 0.00000 -0.00000 -0.00000 0.07767 D59 3.13592 -0.00000 0.00000 -0.00000 -0.00000 3.13592 D60 -0.05089 -0.00000 0.00000 0.00000 0.00000 -0.05089 D61 0.05206 0.00000 0.00000 -0.00000 -0.00000 0.05206 D62 -3.13475 0.00000 0.00000 0.00000 0.00000 -3.13475 D63 -3.10158 0.00000 0.00000 0.00000 0.00000 -3.10158 D64 0.08206 0.00000 0.00000 -0.00000 -0.00000 0.08206 D65 0.08592 0.00000 0.00000 -0.00000 -0.00000 0.08592 D66 -3.01363 -0.00000 0.00000 -0.00000 -0.00000 -3.01363 D67 -0.03782 0.00000 0.00000 0.00000 0.00000 -0.03782 D68 3.05958 0.00000 0.00000 0.00000 0.00000 3.05958 D69 3.05048 0.00000 0.00000 0.00000 0.00000 3.05048 D70 -0.04363 -0.00000 0.00000 0.00000 0.00000 -0.04363 D71 0.08518 0.00000 0.00000 -0.00000 -0.00000 0.08517 D72 -3.11610 -0.00000 0.00000 -0.00000 -0.00000 -3.11610 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01683 0.00000 0.00000 -0.00000 -0.00000 0.01683 D75 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D76 3.13365 0.00000 0.00000 -0.00000 -0.00000 3.13365 D77 -3.13333 -0.00000 0.00000 0.00001 0.00001 -3.13332 D78 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D79 -3.08876 0.00000 0.00000 0.00006 0.00006 -3.08870 D80 0.05389 0.00000 0.00000 0.00006 0.00006 0.05395 D81 0.06307 0.00000 0.00000 0.00006 0.00006 0.06313 D82 -3.07747 0.00000 0.00000 0.00006 0.00006 -3.07741 D83 -3.13849 -0.00000 0.00000 -0.00000 -0.00000 -3.13849 D84 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D85 0.00205 -0.00000 0.00000 0.00000 0.00000 0.00205 D86 -3.13503 0.00000 0.00000 0.00001 0.00001 -3.13503 D87 3.13865 -0.00000 0.00000 0.00000 0.00000 3.13865 D88 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D89 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D90 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D91 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D94 -0.00379 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D97 3.13939 -0.00000 0.00000 -0.00000 -0.00000 3.13939 D98 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D106 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 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 0.000036 0.000004 NO Predicted change in Energy=-6.747260D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232976 5.345029 7.761929 2 9 0 -0.190502 7.364971 1.404110 3 9 0 2.984928 10.101590 4.850510 4 8 0 2.750444 5.900376 5.089307 5 1 0 1.807504 5.708608 5.015873 6 7 0 4.881588 6.221699 1.538583 7 7 0 4.823731 8.230820 2.567280 8 7 0 4.701905 7.230218 3.467407 9 7 0 1.897485 7.717779 8.766771 10 7 0 -0.126113 9.166917 15.928875 11 6 0 4.932432 7.573711 1.431015 12 6 0 4.726894 6.044472 2.835258 13 6 0 4.432864 7.515259 4.852071 14 6 0 2.936206 7.293471 5.171723 15 6 0 2.054725 8.057735 4.143422 16 6 0 1.276309 7.346441 3.231452 17 6 0 0.556285 8.057456 2.289041 18 6 0 0.540337 9.448898 2.264290 19 6 0 1.343772 10.158571 3.141662 20 6 0 2.091778 9.443504 4.033641 21 6 0 2.580963 7.822246 6.499323 22 6 0 2.227444 7.106036 7.620354 23 6 0 1.797219 5.503446 9.373217 24 6 0 1.660095 6.849270 9.749258 25 6 0 1.279787 7.324117 11.084756 26 6 0 1.086490 6.437883 12.147355 27 6 0 0.724822 6.907750 13.396100 28 6 0 0.552452 8.280025 13.595323 29 6 0 0.745386 9.175289 12.538745 30 6 0 1.106486 8.695441 11.294961 31 6 0 0.178052 8.769361 14.883571 32 1 0 5.059821 8.087024 0.492435 33 1 0 4.632976 5.108143 3.356890 34 1 0 1.257844 6.267795 3.199752 35 1 0 -0.142533 9.934039 1.572884 36 1 0 2.587619 8.896363 6.618275 37 1 0 1.651071 4.629206 9.985855 38 1 0 1.220130 5.374663 12.011978 39 1 0 0.576807 6.220016 14.215289 40 1 0 0.611284 10.235028 12.697881 41 1 0 1.257281 9.376954 10.471275 42 1 0 4.710498 8.546186 5.035055 43 1 0 5.017460 6.852199 5.486248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097554 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802506 4.447516 4.551040 0.965040 0.000000 6 N 6.820098 5.201082 5.442401 4.153633 4.669561 7 N 6.482606 5.219692 3.477659 4.011248 4.631931 8 N 5.300234 5.311403 3.620188 2.864829 3.618094 9 N 2.598499 7.661131 4.711920 4.189777 4.256066 10 N 9.320467 14.636254 11.544798 11.680800 11.610012 11 C 7.234263 5.127255 4.677167 4.576486 5.108326 12 C 5.566052 5.288921 4.853441 3.001309 3.659334 13 C 4.244606 5.769448 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407841 1.951935 15 C 4.525941 3.608988 2.354272 2.456200 2.518072 16 C 5.044411 2.343300 3.623751 2.777733 2.479682 17 C 6.334118 1.349196 4.078959 4.160386 3.810282 18 C 7.066173 2.369977 3.618088 5.045523 4.813179 19 C 6.731102 3.630053 2.369978 4.889199 4.850761 20 C 5.542343 4.055062 1.377704 3.755267 3.872343 21 C 2.802119 5.818187 2.842038 2.389656 2.695613 22 C 1.766697 6.674968 4.149598 2.851902 2.985377 23 C 1.676672 8.421578 6.558084 4.406595 4.362184 24 C 2.557422 8.563419 6.027479 4.878976 4.871116 25 C 3.983281 9.791748 7.034749 6.335241 6.302356 26 C 4.662693 10.858522 8.382766 7.271430 7.204841 27 C 6.038253 12.035559 9.398713 8.609342 8.534539 28 C 6.742910 12.248059 9.257796 9.101989 9.044020 29 C 6.300934 11.319595 8.061175 8.380897 8.351022 30 C 4.997654 10.063859 6.858334 7.001795 6.988530 31 C 8.164958 13.557434 10.503129 10.525013 10.459197 32 H 8.267717 5.377583 5.230342 5.589802 6.057716 33 H 5.022001 5.672086 5.466395 2.678214 3.331077 34 H 4.755612 2.554570 4.517278 2.435830 1.978159 35 H 8.062651 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103329 2.176102 3.367520 3.652130 37 H 2.407667 9.193592 7.622200 5.176937 5.088251 38 H 4.369170 10.884763 8.760421 7.109262 7.028656 39 H 6.719698 12.885107 10.419441 9.386715 9.295451 40 H 7.134815 11.680297 8.199587 9.014189 8.996258 41 H 4.954690 9.399874 5.924767 6.578885 6.597039 42 H 4.880713 6.212796 2.330436 3.293185 4.059507 43 H 3.899185 6.636991 3.885086 2.490561 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961772 6.874577 6.015459 0.000000 10 N 15.518758 14.279686 13.503657 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781471 14.308883 13 C 3.585227 2.425917 1.439071 4.668408 12.091643 14 C 4.258276 3.350298 2.454870 3.766078 11.340366 15 C 4.259973 3.190858 2.854705 4.638497 12.036745 16 C 4.138706 3.715838 3.435679 5.582428 12.903699 17 C 4.758302 4.280019 4.388511 6.623834 13.701884 18 C 5.457832 4.463516 4.867101 6.864465 13.683732 19 C 5.530368 4.019484 4.467484 6.156777 12.909560 20 C 4.938459 3.329322 3.468720 5.041666 12.103393 21 C 5.697681 4.545096 3.747187 2.370522 9.902164 22 C 6.694361 5.791321 4.835841 1.340661 8.877948 23 C 8.450486 7.932158 6.804230 2.298064 7.752217 24 C 8.842344 7.968568 6.989949 1.332645 6.837374 25 C 10.262442 9.269792 8.351271 2.430962 5.370098 26 C 11.269230 10.438363 9.436128 3.704618 4.818498 27 C 12.583723 11.653965 10.700473 4.843756 3.498982 28 C 12.974710 11.826410 10.995215 5.043823 2.586985 29 C 12.117566 10.814574 10.085956 4.204695 3.500366 30 C 10.749777 9.497694 8.737535 2.823694 4.818168 31 C 14.377154 13.174346 12.375905 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865740 16.320041 33 H 2.146638 3.226606 2.126069 6.599994 14.041986 34 H 3.986619 4.119349 3.586008 5.788203 13.128244 35 H 6.246955 5.343552 5.862461 7.799070 14.376481 36 H 6.182183 4.674794 4.144178 2.545855 9.701794 37 H 9.183065 8.835873 7.652648 3.329589 7.685615 38 H 11.127252 10.504565 9.411458 4.059602 5.615661 39 H 13.387681 12.560088 11.556553 5.802916 3.480617 40 H 12.604453 11.153054 10.533932 4.841950 3.481944 41 H 10.143186 8.746790 8.094942 2.463344 5.634118 42 H 4.202122 2.490420 2.046795 4.746051 11.935384 43 H 4.000006 3.233960 2.078026 4.609263 11.868560 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249276 3.197754 1.546399 0.000000 15 C 3.984047 3.592354 2.540080 1.555157 0.000000 16 C 4.081723 3.709262 3.552287 2.553961 1.394116 17 C 4.485630 4.663093 4.678778 3.815436 2.384124 18 C 4.847800 5.426175 5.058392 4.340417 2.785649 19 C 4.741972 5.335279 4.410791 3.855618 2.433616 20 C 4.282418 4.464681 3.141439 2.575060 1.390604 21 C 5.592756 4.603354 2.497442 1.472522 2.425418 22 C 6.770790 5.501937 3.562967 2.556026 3.608964 23 C 8.786019 7.184749 5.606673 4.706807 5.825930 24 C 8.968064 7.606336 5.666942 4.772798 5.748175 25 C 10.324671 9.031846 6.987474 6.140734 7.022880 26 C 11.442085 10.006121 8.098155 7.267249 8.223402 27 C 12.700817 11.326659 9.333760 8.525220 9.418236 28 C 12.948108 11.755963 9.596193 8.809801 9.573122 29 C 11.978233 10.945870 8.685513 7.912897 8.569991 30 C 10.639247 9.576093 7.346322 6.542739 7.242261 31 C 14.317995 13.163542 10.968464 10.203218 10.926076 32 H 1.077335 3.125969 4.441443 5.199539 4.728759 33 H 3.142880 1.075933 2.840743 3.308822 3.995760 34 H 4.282108 3.495288 3.790393 2.785244 2.174722 35 H 5.598798 6.358745 6.126812 5.422442 3.867315 36 H 5.844247 5.198172 2.903765 2.187073 2.666865 37 H 9.624070 7.911681 6.513326 5.650287 6.786145 38 H 11.426888 9.846736 8.134376 7.308613 8.355214 39 H 13.573563 12.114419 10.208657 9.407718 10.344272 40 H 12.357070 11.479126 9.141025 8.408393 8.944434 41 H 9.923947 9.025099 6.717566 5.936745 6.512909 42 H 3.739528 3.331359 1.083224 2.176254 2.843717 43 H 4.119796 2.786503 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550702 4.677725 4.974500 4.273516 2.991215 22 C 4.497211 5.667528 6.084633 5.491587 4.283302 23 C 6.433448 7.632066 8.226979 7.791539 6.642432 24 C 6.547996 7.637600 8.002291 7.396746 6.291636 25 C 7.853336 8.855837 9.102862 8.433917 7.407385 26 C 8.964085 10.004523 10.345987 9.747420 8.710724 27 C 10.189046 11.167676 11.419661 10.775176 9.795625 28 C 10.430981 11.308473 11.391168 10.650546 9.754433 29 C 9.500119 10.312213 10.280142 9.467315 8.615190 30 C 8.177335 9.045238 9.079715 8.286937 7.365946 31 C 11.789943 12.620303 12.642756 11.881129 11.038017 32 H 4.729233 4.848763 5.041815 5.011859 4.815543 33 H 4.036449 5.143749 6.065115 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948716 4.855136 4.842916 3.902199 2.688040 37 H 7.290114 8.496611 9.169827 8.804049 7.668151 38 H 8.999372 10.108094 10.586733 10.078867 8.998283 39 H 11.063580 12.066980 12.379555 11.778185 10.786657 40 H 9.919650 10.634321 10.463405 9.584555 8.825385 41 H 7.519201 8.317537 8.238555 7.371678 6.491838 42 H 4.060299 5.003692 5.087462 4.185638 2.943757 43 H 4.395974 5.619329 6.096596 5.470389 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792431 3.598290 2.551850 1.467538 0.000000 26 C 6.004180 4.716136 3.012332 2.499826 1.397100 27 C 7.200493 5.971300 4.393824 3.765317 2.413226 28 C 7.394433 6.315386 5.204326 4.250429 2.783114 29 C 6.455593 5.537948 4.960781 3.745437 2.413816 30 C 5.092612 4.157582 3.789333 2.470633 1.398124 31 C 8.773063 7.727935 6.606959 5.678413 4.211122 32 H 6.503656 7.732524 9.807535 9.938760 11.272442 33 H 4.631630 5.287276 6.662881 7.261674 8.710587 34 H 3.879965 4.602662 6.243943 6.587560 7.955475 35 H 6.012229 7.084228 9.178126 8.922912 9.965460 36 H 1.080704 2.083065 4.441432 3.854081 4.912416 37 H 4.818310 3.473109 1.077488 2.232654 2.933936 38 H 6.183195 4.826872 2.704195 2.736410 2.159553 39 H 8.131416 6.855858 5.044654 4.638416 3.393148 40 H 6.937094 6.179307 5.903193 4.610612 3.394477 41 H 4.466057 3.771742 4.062183 2.659465 2.142663 42 H 2.683857 3.863077 6.046909 5.865849 7.061310 43 H 2.811376 3.521795 5.224713 5.426340 6.748052 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423533 13.663363 13.857824 12.841816 11.519271 33 H 9.571731 10.922362 11.468959 10.768542 9.397756 34 H 8.950859 10.230306 10.612000 9.794535 8.452738 35 H 11.205045 12.235161 12.155566 11.027883 9.879926 36 H 6.234439 7.305033 7.293900 6.206737 4.909737 37 H 2.874394 4.204696 5.250114 5.291917 4.306344 38 H 1.080104 2.124025 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256099 9.406229 9.520418 8.510184 7.224790 43 H 7.745614 8.999755 9.366541 8.566509 7.241161 31 32 33 34 35 31 C 0.000000 32 H 15.211905 0.000000 33 H 12.888571 4.154640 0.000000 34 H 11.997309 5.009410 3.572255 0.000000 35 H 13.365390 5.625239 7.019789 4.248423 0.000000 36 H 8.610300 6.655278 5.400993 4.512645 5.829792 37 H 6.580144 10.663072 7.284526 6.992195 10.106253 38 H 4.566832 12.441865 9.307475 8.857450 11.472552 39 H 2.665477 14.556780 11.644467 11.036673 13.196281 40 H 2.667042 13.167244 11.389164 10.313652 11.154568 41 H 4.582822 10.756416 8.957263 7.908345 9.025031 42 H 10.843714 4.579111 3.826537 4.525508 6.120839 43 H 10.742676 5.144391 2.779159 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585167 2.201497 0.000000 39 H 8.301856 4.644656 2.446031 0.000000 40 H 6.531426 6.313595 4.946141 4.292323 0.000000 41 H 4.104434 4.788717 4.288762 4.944385 2.472119 42 H 2.671296 7.015215 8.421322 10.333206 8.852945 43 H 3.371086 6.043239 7.693373 9.814032 9.103053 41 42 43 41 H 0.000000 42 H 6.493641 0.000000 43 H 6.735269 1.779717 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): 0.3356622 0.0584122 0.0556087 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 2821.9890767641 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 = 2821.9538866420 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= -0.000054 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 798. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 3286 3172. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 850. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 1925 1808. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.60D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001227 -0.000000267 -0.000000571 2 9 -0.000001743 0.000002885 0.000000625 3 9 0.000001055 0.000000003 0.000000407 4 8 -0.000001635 0.000000081 -0.000000591 5 1 -0.000001759 0.000000691 -0.000000356 6 7 -0.000002478 -0.000000419 -0.000001130 7 7 -0.000000867 -0.000000651 -0.000000616 8 7 -0.000001230 -0.000000770 -0.000000809 9 7 0.000000604 -0.000000300 0.000000113 10 7 0.000003632 -0.000000760 0.000001054 11 6 -0.000001559 -0.000000434 -0.000000806 12 6 -0.000002158 -0.000000646 -0.000001141 13 6 -0.000000641 -0.000000956 -0.000000690 14 6 -0.000000698 -0.000000042 -0.000000325 15 6 -0.000000485 0.000000712 0.000000164 16 6 -0.000001199 0.000001495 0.000000219 17 6 -0.000001044 0.000002183 0.000000579 18 6 -0.000000155 0.000002193 0.000000920 19 6 0.000000558 0.000001548 0.000000854 20 6 0.000000342 0.000000699 0.000000487 21 6 0.000000031 -0.000000157 -0.000000039 22 6 -0.000000105 -0.000000224 -0.000000119 23 6 -0.000000593 -0.000000374 -0.000000431 24 6 0.000000360 -0.000000369 -0.000000058 25 6 0.000001025 -0.000000467 0.000000183 26 6 0.000000768 -0.000000606 0.000000024 27 6 0.000001423 -0.000000692 0.000000248 28 6 0.000002382 -0.000000616 0.000000652 29 6 0.000002675 -0.000000475 0.000000801 30 6 0.000001994 -0.000000405 0.000000579 31 6 0.000003079 -0.000000700 0.000000866 32 1 -0.000001541 -0.000000279 -0.000000713 33 1 -0.000002630 -0.000000713 -0.000001332 34 1 -0.000001927 0.000001507 -0.000000063 35 1 -0.000000026 0.000002813 0.000001256 36 1 0.000000754 -0.000000209 0.000000199 37 1 -0.000001020 -0.000000429 -0.000000604 38 1 0.000000030 -0.000000648 -0.000000267 39 1 0.000001226 -0.000000788 0.000000116 40 1 0.000003396 -0.000000431 0.000001109 41 1 0.000002199 -0.000000299 0.000000713 42 1 0.000000079 -0.000001187 -0.000000501 43 1 -0.000000890 -0.000001494 -0.000001006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003632 RMS 0.000001161 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 0.000000016 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= 2.73D-12 DEPred=-6.75D-12 R=-4.04D-01 Trust test=-4.04D-01 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00089 0.00346 0.00512 0.00618 0.00961 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01973 0.02088 0.02119 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02326 0.02383 0.02478 0.02504 0.02517 Eigenvalues --- 0.02724 0.02939 0.03939 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07141 0.07338 Eigenvalues --- 0.07947 0.08365 0.09125 0.11870 0.12707 Eigenvalues --- 0.14211 0.15808 0.15870 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16099 Eigenvalues --- 0.16142 0.16756 0.20178 0.21427 0.22088 Eigenvalues --- 0.22718 0.23006 0.23188 0.23739 0.23818 Eigenvalues --- 0.24025 0.24399 0.24804 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33117 0.34248 0.34730 Eigenvalues --- 0.34949 0.35365 0.35519 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38014 0.40979 Eigenvalues --- 0.41089 0.41391 0.42084 0.42497 0.42970 Eigenvalues --- 0.44026 0.45216 0.45580 0.46210 0.46382 Eigenvalues --- 0.46631 0.47178 0.47474 0.47844 0.49753 Eigenvalues --- 0.50297 0.52079 0.52447 0.52611 0.53458 Eigenvalues --- 0.53977 0.54752 0.55082 0.57035 0.57640 Eigenvalues --- 0.60902 0.67164 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-6.26737433D-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= 8.93653451D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004102 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 3.33857 -0.00000 0.00000 -0.00000 -0.00000 3.33857 R2 3.16845 -0.00000 0.00000 0.00000 0.00000 3.16845 R3 2.54961 0.00000 0.00000 -0.00000 -0.00000 2.54961 R4 2.60348 0.00000 0.00000 0.00000 0.00000 2.60348 R5 1.82366 -0.00000 0.00000 -0.00000 -0.00000 1.82366 R6 2.66043 0.00000 0.00000 -0.00000 -0.00000 2.66043 R7 2.56481 -0.00000 0.00000 0.00000 0.00000 2.56481 R8 2.49036 -0.00000 0.00000 -0.00000 -0.00000 2.49036 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48893 -0.00000 0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 0.00000 0.00000 0.00000 0.00000 2.53972 R12 2.71945 -0.00000 0.00000 -0.00000 -0.00000 2.71945 R13 2.53348 -0.00000 0.00000 -0.00000 -0.00000 2.53348 R14 2.51833 -0.00000 0.00000 0.00000 0.00000 2.51833 R15 2.19015 -0.00000 0.00000 0.00000 0.00000 2.19015 R16 2.03587 -0.00000 0.00000 -0.00000 -0.00000 2.03587 R17 2.03322 -0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92227 0.00000 0.00000 -0.00000 -0.00000 2.92227 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05588 0.00000 0.00000 -0.00000 -0.00000 2.05588 R21 2.93882 -0.00000 0.00000 -0.00000 -0.00000 2.93882 R22 2.78266 0.00000 0.00000 0.00000 0.00000 2.78266 R23 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R24 2.62786 0.00000 0.00000 0.00000 0.00000 2.62786 R25 2.61310 0.00000 0.00000 -0.00000 -0.00000 2.61310 R26 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R27 2.63003 0.00000 0.00000 0.00000 0.00000 2.63003 R28 2.61775 0.00000 0.00000 0.00000 0.00000 2.61775 R29 2.05252 -0.00000 0.00000 -0.00000 -0.00000 2.05252 R30 2.58171 0.00000 0.00000 0.00000 0.00000 2.58171 R31 2.60113 -0.00000 0.00000 0.00000 0.00000 2.60113 R32 2.04223 -0.00000 0.00000 -0.00000 -0.00000 2.04223 R33 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R34 2.03616 -0.00000 0.00000 -0.00000 -0.00000 2.03616 R35 2.77325 0.00000 0.00000 0.00000 0.00000 2.77325 R36 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R37 2.64207 0.00000 0.00000 0.00000 0.00000 2.64207 R38 2.61230 0.00000 0.00000 -0.00000 -0.00000 2.61230 R39 2.04110 -0.00000 0.00000 -0.00000 -0.00000 2.04110 R40 2.64058 0.00000 0.00000 -0.00000 -0.00000 2.64058 R41 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R42 2.64229 0.00000 0.00000 0.00000 0.00000 2.64229 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R45 2.04086 0.00000 0.00000 -0.00000 -0.00000 2.04086 R46 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 A1 1.55281 -0.00000 0.00000 0.00000 0.00000 1.55281 A2 1.90712 0.00000 0.00000 0.00000 0.00000 1.90712 A3 1.78887 -0.00000 0.00000 -0.00000 -0.00000 1.78887 A4 1.78510 0.00000 0.00000 0.00000 0.00000 1.78510 A5 1.91589 -0.00000 0.00000 -0.00000 -0.00000 1.91589 A6 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A7 2.25339 0.00000 0.00000 0.00000 0.00000 2.25339 A8 1.95723 -0.00000 0.00000 0.00000 0.00000 1.95723 A9 2.01034 -0.00000 0.00000 -0.00000 -0.00000 2.01034 A10 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 -0.00000 0.00000 -0.00000 -0.00000 2.12192 A12 1.92446 0.00000 0.00000 0.00000 0.00000 1.92446 A13 2.21970 -0.00000 0.00000 -0.00000 -0.00000 2.21970 A14 2.13902 -0.00000 0.00000 0.00000 0.00000 2.13902 A15 1.92989 0.00000 0.00000 -0.00000 -0.00000 1.92989 A16 1.87877 -0.00000 0.00000 0.00000 0.00000 1.87877 A17 1.91740 0.00000 0.00000 0.00000 0.00000 1.91740 A18 1.92798 -0.00000 0.00000 0.00000 0.00000 1.92798 A19 1.88826 -0.00000 0.00000 -0.00000 -0.00000 1.88826 A20 1.92181 -0.00000 0.00000 -0.00000 -0.00000 1.92181 A21 1.83125 0.00000 0.00000 -0.00000 -0.00000 1.83125 A22 1.95281 -0.00000 0.00000 -0.00000 -0.00000 1.95281 A23 1.95658 -0.00000 0.00000 0.00000 0.00000 1.95658 A24 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A25 1.94803 0.00000 0.00000 0.00000 0.00000 1.94803 A26 1.85764 0.00000 0.00000 -0.00000 -0.00000 1.85764 A27 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A28 2.12566 0.00000 0.00000 0.00000 0.00000 2.12566 A29 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 A30 2.06487 0.00000 0.00000 -0.00000 -0.00000 2.06487 A31 2.13967 -0.00000 0.00000 0.00000 0.00000 2.13967 A32 2.07712 -0.00000 0.00000 0.00000 0.00000 2.07712 A33 2.06157 -0.00000 0.00000 0.00000 0.00000 2.06157 A34 2.08879 0.00000 0.00000 0.00000 0.00000 2.08879 A35 2.13195 0.00000 0.00000 -0.00000 -0.00000 2.13195 A36 2.08780 0.00000 0.00000 0.00000 0.00000 2.08780 A37 2.05453 -0.00000 0.00000 -0.00000 -0.00000 2.05453 A38 2.14004 -0.00000 0.00000 -0.00000 -0.00000 2.14004 A39 2.05210 -0.00000 0.00000 -0.00000 -0.00000 2.05210 A40 2.03362 0.00000 0.00000 -0.00000 -0.00000 2.03362 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.16342 0.00000 0.00000 0.00000 0.00000 2.16342 A43 2.22609 -0.00000 0.00000 -0.00000 -0.00000 2.22609 A44 2.04278 0.00000 0.00000 -0.00000 -0.00000 2.04278 A45 2.01429 0.00000 0.00000 0.00000 0.00000 2.01429 A46 1.96825 0.00000 0.00000 -0.00000 -0.00000 1.96825 A47 2.19335 0.00000 0.00000 0.00000 0.00000 2.19335 A48 2.12024 -0.00000 0.00000 0.00000 0.00000 2.12024 A49 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A50 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10017 A51 2.22961 0.00000 0.00000 0.00000 0.00000 2.22961 A52 1.99306 -0.00000 0.00000 -0.00000 -0.00000 1.99306 A53 2.10157 -0.00000 0.00000 -0.00000 -0.00000 2.10157 A54 2.18851 0.00000 0.00000 0.00000 0.00000 2.18851 A55 2.12087 0.00000 0.00000 0.00000 0.00000 2.12087 A56 2.07865 -0.00000 0.00000 -0.00000 -0.00000 2.07865 A57 2.08366 -0.00000 0.00000 -0.00000 -0.00000 2.08366 A58 2.10324 0.00000 0.00000 0.00000 0.00000 2.10324 A59 2.10828 0.00000 0.00000 0.00000 0.00000 2.10828 A60 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07165 A61 2.08848 0.00000 0.00000 0.00000 0.00000 2.08848 A62 2.09983 -0.00000 0.00000 -0.00000 -0.00000 2.09983 A63 2.09488 -0.00000 0.00000 0.00000 0.00000 2.09488 A64 2.09907 -0.00000 0.00000 -0.00000 -0.00000 2.09907 A65 2.09150 0.00000 0.00000 0.00000 0.00000 2.09150 A66 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A67 2.08761 0.00000 0.00000 0.00000 0.00000 2.08761 A68 2.09416 0.00000 0.00000 -0.00000 -0.00000 2.09416 A69 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A70 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A71 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A73 3.14200 0.00000 0.00000 -0.00000 -0.00000 3.14200 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00594 0.00000 0.00000 0.00000 0.00000 -0.00594 D2 3.08046 0.00000 0.00000 0.00000 0.00000 3.08046 D3 0.00231 -0.00000 0.00000 0.00000 0.00000 0.00231 D4 3.13792 -0.00000 0.00000 0.00001 0.00001 3.13793 D5 -2.84931 -0.00000 0.00000 -0.00000 -0.00000 -2.84932 D6 -0.76889 0.00000 0.00000 -0.00000 -0.00000 -0.76889 D7 1.31659 -0.00000 0.00000 -0.00000 -0.00000 1.31659 D8 0.00314 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0.00000 -0.00000 -0.00000 0.00804 D27 -3.08098 -0.00000 0.00000 -0.00000 -0.00000 -3.08098 D28 -0.00635 0.00000 0.00000 0.00000 0.00000 -0.00634 D29 -3.13879 0.00000 0.00000 -0.00000 -0.00000 -3.13879 D30 1.21141 0.00000 0.00000 0.00000 0.00000 1.21141 D31 -0.89141 0.00000 0.00000 0.00000 0.00000 -0.89140 D32 -2.94889 0.00000 0.00000 0.00000 0.00000 -2.94889 D33 -2.99383 -0.00000 0.00000 0.00000 0.00000 -2.99383 D34 1.18653 0.00000 0.00000 0.00000 0.00000 1.18653 D35 -0.87095 -0.00000 0.00000 0.00000 0.00000 -0.87095 D36 -0.88908 -0.00000 0.00000 0.00000 0.00000 -0.88908 D37 -2.99190 0.00000 0.00000 0.00000 0.00000 -2.99190 D38 1.23380 -0.00000 0.00000 0.00000 0.00000 1.23380 D39 -0.06905 -0.00000 0.00000 0.00000 0.00000 -0.06905 D40 -3.12420 -0.00000 0.00000 0.00000 0.00000 -3.12420 D41 1.95869 -0.00000 0.00000 0.00000 0.00000 1.95869 D42 -1.09646 -0.00000 0.00000 0.00000 0.00000 -1.09646 D43 -2.21183 0.00000 0.00000 0.00000 0.00000 -2.21183 D44 1.01621 0.00000 0.00000 0.00000 0.00000 1.01622 D45 0.10710 -0.00000 0.00000 -0.00000 -0.00000 0.10710 D46 -3.02570 -0.00000 0.00000 -0.00000 -0.00000 -3.02571 D47 -1.94156 -0.00000 0.00000 -0.00000 -0.00000 -1.94156 D48 1.20882 -0.00000 0.00000 -0.00000 -0.00000 1.20882 D49 2.24751 -0.00000 0.00000 -0.00000 -0.00000 2.24751 D50 -0.88530 -0.00000 0.00000 -0.00000 -0.00000 -0.88530 D51 -3.08673 -0.00000 0.00000 -0.00000 -0.00000 -3.08673 D52 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D53 -0.02846 -0.00000 0.00000 0.00000 0.00000 -0.02846 D54 3.05321 0.00000 0.00000 0.00000 0.00000 3.05321 D55 0.03888 0.00000 0.00000 0.00000 0.00000 0.03888 D56 3.13427 0.00000 0.00000 0.00000 0.00000 3.13427 D57 -3.01772 0.00000 0.00000 0.00000 0.00000 -3.01772 D58 0.07767 -0.00000 0.00000 0.00000 0.00000 0.07767 D59 3.13592 0.00000 0.00000 0.00000 0.00000 3.13592 D60 -0.05089 0.00000 0.00000 -0.00000 -0.00000 -0.05089 D61 0.05206 -0.00000 0.00000 -0.00000 -0.00000 0.05206 D62 -3.13475 -0.00000 0.00000 -0.00000 -0.00000 -3.13475 D63 -3.10158 -0.00000 0.00000 -0.00000 -0.00000 -3.10158 D64 0.08206 -0.00000 0.00000 0.00000 0.00000 0.08206 D65 0.08592 -0.00000 0.00000 0.00000 0.00000 0.08592 D66 -3.01363 0.00000 0.00000 0.00000 0.00000 -3.01363 D67 -0.03782 -0.00000 0.00000 -0.00000 -0.00000 -0.03782 D68 3.05958 -0.00000 0.00000 -0.00000 -0.00000 3.05958 D69 3.05048 -0.00000 0.00000 -0.00000 -0.00000 3.05048 D70 -0.04363 0.00000 0.00000 -0.00000 -0.00000 -0.04363 D71 0.08517 -0.00000 0.00000 0.00000 0.00000 0.08518 D72 -3.11610 0.00000 0.00000 0.00000 0.00000 -3.11610 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01683 -0.00000 0.00000 0.00000 0.00000 0.01683 D75 0.00174 -0.00000 0.00000 -0.00000 -0.00000 0.00174 D76 3.13365 -0.00000 0.00000 0.00000 0.00000 3.13365 D77 -3.13332 0.00000 0.00000 -0.00001 -0.00001 -3.13333 D78 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D79 -3.08870 -0.00000 0.00000 -0.00007 -0.00007 -3.08877 D80 0.05395 -0.00000 0.00000 -0.00006 -0.00006 0.05388 D81 0.06313 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0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D106 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000253 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-8.753653D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233002 5.345030 7.761934 2 9 0 -0.190512 7.364941 1.404126 3 9 0 2.984913 10.101591 4.850505 4 8 0 2.750463 5.900376 5.089310 5 1 0 1.807525 5.708600 5.015881 6 7 0 4.881590 6.221714 1.538577 7 7 0 4.823718 8.230836 2.567273 8 7 0 4.701907 7.230233 3.467401 9 7 0 1.897492 7.717778 8.766772 10 7 0 -0.126131 9.166922 15.928866 11 6 0 4.932420 7.573727 1.431008 12 6 0 4.726904 6.044487 2.835253 13 6 0 4.432869 7.515273 4.852066 14 6 0 2.936215 7.293473 5.171724 15 6 0 2.054723 8.057727 4.143425 16 6 0 1.276308 7.346425 3.231461 17 6 0 0.556274 8.057433 2.289052 18 6 0 0.540315 9.448875 2.264299 19 6 0 1.343748 10.158556 3.141666 20 6 0 2.091764 9.443496 4.033642 21 6 0 2.580971 7.822247 6.499324 22 6 0 2.227457 7.106035 7.620357 23 6 0 1.797241 5.503446 9.373221 24 6 0 1.660105 6.849269 9.749259 25 6 0 1.279791 7.324116 11.084756 26 6 0 1.086420 6.437878 12.147337 27 6 0 0.724747 6.907746 13.396080 28 6 0 0.552445 8.280027 13.595319 29 6 0 0.745453 9.175297 12.538758 30 6 0 1.106557 8.695447 11.294976 31 6 0 0.178039 8.769365 14.883565 32 1 0 5.059799 8.087040 0.492426 33 1 0 4.632998 5.108157 3.356886 34 1 0 1.257852 6.267780 3.199763 35 1 0 -0.142563 9.934009 1.572896 36 1 0 2.587619 8.896364 6.618275 37 1 0 1.651104 4.629204 9.985860 38 1 0 1.220001 5.374652 12.011948 39 1 0 0.576673 6.220008 14.215255 40 1 0 0.611404 10.235040 12.697906 41 1 0 1.257408 9.376964 10.471304 42 1 0 4.710496 8.546202 5.035049 43 1 0 5.017474 6.852217 5.486241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097548 0.000000 3 F 5.627315 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802503 4.447515 4.551040 0.965040 0.000000 6 N 6.820100 5.201082 5.442398 4.153633 4.669562 7 N 6.482607 5.219692 3.477655 4.011247 4.631931 8 N 5.300236 5.311404 3.620186 2.864829 3.618095 9 N 2.598499 7.661123 4.711921 4.189777 4.256063 10 N 9.320469 14.636234 11.544795 11.680800 11.610007 11 C 7.234265 5.127255 4.677162 4.576485 5.108326 12 C 5.566056 5.288923 4.853439 3.001310 3.659335 13 C 4.244609 5.769449 2.964056 2.344071 3.191134 14 C 3.316644 4.896562 2.826851 1.407840 1.951935 15 C 4.525938 3.608988 2.354272 2.456200 2.518072 16 C 5.044406 2.343300 3.623751 2.777732 2.479681 17 C 6.334113 1.349196 4.078959 4.160386 3.810281 18 C 7.066168 2.369977 3.618087 5.045522 4.813179 19 C 6.731099 3.630053 2.369978 4.889199 4.850761 20 C 5.542341 4.055062 1.377705 3.755267 3.872343 21 C 2.802119 5.818186 2.842039 2.389656 2.695612 22 C 1.766696 6.674963 4.149599 2.851902 2.985375 23 C 1.676672 8.421568 6.558084 4.406595 4.362179 24 C 2.557422 8.563407 6.027480 4.878976 4.871111 25 C 3.983282 9.791734 7.034749 6.335241 6.302352 26 C 4.662695 10.858479 8.382770 7.271430 7.204825 27 C 6.038255 12.035518 9.398716 8.609341 8.534524 28 C 6.742911 12.248042 9.257795 9.101989 9.044015 29 C 6.300936 11.319604 8.061168 8.380898 8.351027 30 C 4.997655 10.063873 6.858328 7.001795 6.988537 31 C 8.164960 13.557415 10.503126 10.525013 10.459192 32 H 8.267717 5.377582 5.230336 5.589801 6.057715 33 H 5.022006 5.672088 5.466395 2.678216 3.331080 34 H 4.755607 2.554570 4.517278 2.435830 1.978158 35 H 8.062645 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103328 2.176103 3.367521 3.652130 37 H 2.407666 9.193582 7.622200 5.176936 5.088246 38 H 4.369172 10.884699 8.760430 7.109262 7.028631 39 H 6.719700 12.885048 10.419446 9.386714 9.295430 40 H 7.134816 11.680325 8.199576 9.014190 8.996270 41 H 4.954691 9.399916 5.924757 6.578886 6.597057 42 H 4.880715 6.212798 2.330436 3.293185 4.059507 43 H 3.899189 6.636991 3.885087 2.490560 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961774 6.874577 6.015461 0.000000 10 N 15.518761 14.279686 13.503660 7.582260 0.000000 11 C 1.357237 1.317083 2.077985 7.940087 15.437458 12 C 1.317841 2.204837 1.343961 6.781474 14.308887 13 C 3.585227 2.425917 1.439071 4.668412 12.091647 14 C 4.258275 3.350296 2.454870 3.766078 11.340365 15 C 4.259971 3.190856 2.854705 4.638493 12.036737 16 C 4.138706 3.715837 3.435680 5.582422 12.903687 17 C 4.758301 4.280018 4.388512 6.623827 13.701867 18 C 5.457830 4.463514 4.867102 6.864458 13.683714 19 C 5.530365 4.019481 4.467484 6.156772 12.909546 20 C 4.938457 3.329318 3.468719 5.041663 12.103384 21 C 5.697680 4.545095 3.747187 2.370522 9.902162 22 C 6.694362 5.791321 4.835842 1.340661 8.877948 23 C 8.450489 7.932160 6.804234 2.298064 7.752219 24 C 8.842347 7.968570 6.989953 1.332645 6.837375 25 C 10.262445 9.269794 8.351275 2.430962 5.370098 26 C 11.269243 10.438378 9.436147 3.704619 4.818498 27 C 12.583734 11.653978 10.700490 4.843757 3.498982 28 C 12.974713 11.826411 10.995218 5.043822 2.586985 29 C 12.117560 10.814563 10.085947 4.204692 3.500366 30 C 10.749770 9.497681 8.737524 2.823691 4.818168 31 C 14.377156 13.174346 12.375909 6.440304 1.158976 32 H 2.146073 2.093179 3.116517 8.865739 16.320039 33 H 2.146638 3.226606 2.126069 6.599998 14.041993 34 H 3.986620 4.119349 3.586010 5.788197 13.128233 35 H 6.246953 5.343551 5.862461 7.799061 14.376459 36 H 6.182182 4.674792 4.144178 2.545856 9.701791 37 H 9.183066 8.835873 7.652650 3.329590 7.685621 38 H 11.127275 10.504592 9.411490 4.059606 5.615660 39 H 13.387699 12.560108 11.556578 5.802917 3.480617 40 H 12.604439 11.153033 10.533912 4.841947 3.481945 41 H 10.143170 8.746765 8.094918 2.463339 5.634117 42 H 4.202122 2.490420 2.046795 4.746054 11.935389 43 H 4.000006 3.233961 2.078026 4.609269 11.868570 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513405 0.000000 14 C 4.249275 3.197754 1.546399 0.000000 15 C 3.984044 3.592354 2.540081 1.555157 0.000000 16 C 4.081722 3.709264 3.552288 2.553961 1.394116 17 C 4.485629 4.663094 4.678778 3.815436 2.384124 18 C 4.847798 5.426175 5.058393 4.340417 2.785649 19 C 4.741968 5.335279 4.410792 3.855618 2.433616 20 C 4.282414 4.464680 3.141439 2.575060 1.390604 21 C 5.592755 4.603355 2.497443 1.472522 2.425416 22 C 6.770790 5.501940 3.562970 2.556026 3.608962 23 C 8.786021 7.184754 5.606677 4.706807 5.825926 24 C 8.968066 7.606341 5.666947 4.772798 5.748171 25 C 10.324672 9.031851 6.987479 6.140734 7.022875 26 C 11.442097 10.006138 8.098178 7.267252 8.223389 27 C 12.700827 11.326675 9.333780 8.525222 9.418223 28 C 12.948108 11.755967 9.596198 8.809801 9.573116 29 C 11.978224 10.945864 8.685502 7.912893 8.569992 30 C 10.639237 9.576086 7.346309 6.542736 7.242263 31 C 14.317995 13.163547 10.968469 10.203217 10.926068 32 H 1.077335 3.125969 4.441443 5.199537 4.728756 33 H 3.142880 1.075933 2.840743 3.308824 3.995762 34 H 4.282108 3.495290 3.790393 2.785244 2.174722 35 H 5.598797 6.358746 6.126812 5.422442 3.867315 36 H 5.844245 5.198172 2.903766 2.187073 2.666865 37 H 9.624071 7.911684 6.513328 5.650286 6.786142 38 H 11.426910 9.846765 8.134414 7.308620 8.355196 39 H 13.573580 12.114441 10.208686 9.407721 10.344254 40 H 12.357053 11.479112 9.141003 8.408387 8.944439 41 H 9.923928 9.025081 6.717536 5.936739 6.512921 42 H 3.739528 3.331358 1.083224 2.176254 2.843718 43 H 4.119797 2.786502 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550701 4.677723 4.974498 4.273514 2.991214 22 C 4.497207 5.667523 6.084628 5.491584 4.283300 23 C 6.433441 7.632058 8.226971 7.791533 6.642428 24 C 6.547989 7.637591 8.002282 7.396739 6.291632 25 C 7.853327 8.855825 9.102850 8.433909 7.407380 26 C 8.964059 10.004489 10.345954 9.747398 8.710712 27 C 10.189021 11.167643 11.419628 10.775154 9.795613 28 C 10.430970 11.308458 11.391152 10.650534 9.754426 29 C 9.500124 10.312220 10.280147 9.467317 8.615189 30 C 8.177344 9.045249 9.079725 8.286942 7.365948 31 C 11.789931 12.620288 12.642739 11.881116 11.038008 32 H 4.729231 4.848760 5.041811 5.011854 4.815539 33 H 4.036451 5.143751 6.065116 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948715 4.855135 4.842915 3.902198 2.688039 37 H 7.290107 8.496603 9.169819 8.804044 7.668148 38 H 8.999334 10.108044 10.586686 10.078837 8.998268 39 H 11.063546 12.066933 12.379510 11.778155 10.786641 40 H 9.919666 10.634343 10.463425 9.584566 8.825388 41 H 7.519227 8.317572 8.238588 7.371698 6.491847 42 H 4.060300 5.003694 5.087464 4.185640 2.943759 43 H 4.395974 5.619329 6.096597 5.470390 4.169479 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515219 2.218117 1.404084 0.000000 25 C 4.792430 3.598290 2.551852 1.467539 0.000000 26 C 6.004183 4.716137 3.012333 2.499827 1.397100 27 C 7.200495 5.971302 4.393825 3.765318 2.413226 28 C 7.394432 6.315386 5.204328 4.250430 2.783114 29 C 6.455589 5.537946 4.960783 3.745437 2.413816 30 C 5.092608 4.157580 3.789335 2.470634 1.398124 31 C 8.773062 7.727935 6.606961 5.678414 4.211123 32 H 6.503655 7.732524 9.807536 9.938760 11.272442 33 H 4.631632 5.287280 6.662887 7.261681 8.710594 34 H 3.879963 4.602658 6.243936 6.587552 7.955466 35 H 6.012227 7.084223 9.178116 8.922901 9.965446 36 H 1.080704 2.083065 4.441433 3.854082 4.912416 37 H 4.818309 3.473108 1.077488 2.232655 2.933939 38 H 6.183202 4.826876 2.704195 2.736411 2.159554 39 H 8.131419 6.855860 5.044655 4.638417 3.393149 40 H 6.937088 6.179305 5.903196 4.610612 3.394477 41 H 4.466049 3.771739 4.062185 2.659465 2.142663 42 H 2.683857 3.863079 6.046913 5.865854 7.061316 43 H 2.811377 3.521799 5.224720 5.426349 6.748061 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785012 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423543 13.663371 13.857823 12.841806 11.519260 33 H 9.571751 10.922380 11.468966 10.768538 9.397751 34 H 8.950833 10.230281 10.611989 9.794541 8.452747 35 H 11.205005 12.235121 12.155548 11.027890 9.879938 36 H 6.234443 7.305036 7.293898 6.206730 4.909730 37 H 2.874396 4.204699 5.250120 5.291923 4.306350 38 H 1.080104 2.124024 3.375485 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387705 3.864593 3.385219 2.139423 1.079656 42 H 8.256125 9.406252 9.520423 8.510169 7.224772 43 H 7.745648 8.999786 9.366551 8.566496 7.241144 31 32 33 34 35 31 C 0.000000 32 H 15.211904 0.000000 33 H 12.888578 4.154640 0.000000 34 H 11.997298 5.009410 3.572258 0.000000 35 H 13.365369 5.625236 7.019790 4.248423 0.000000 36 H 8.610298 6.655276 5.400995 4.512644 5.829790 37 H 6.580150 10.663072 7.284531 6.992188 10.106244 38 H 4.566831 12.441884 9.307506 8.857410 11.472495 39 H 2.665477 14.556794 11.644491 11.036637 13.196225 40 H 2.667042 13.167226 11.389153 10.313669 11.154593 41 H 4.582822 10.756397 8.957247 7.908371 9.025070 42 H 10.843719 4.579112 3.826537 4.525509 6.120842 43 H 10.742685 5.144391 2.779158 4.438953 7.172008 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585176 2.201494 0.000000 39 H 8.301861 4.644658 2.446030 0.000000 40 H 6.531416 6.313602 4.946140 4.292323 0.000000 41 H 4.104421 4.788724 4.288762 4.944385 2.472119 42 H 2.671296 7.015217 8.421366 10.333240 8.852915 43 H 3.371087 6.043244 7.693429 9.814076 9.103025 41 42 43 41 H 0.000000 42 H 6.493601 0.000000 43 H 6.735228 1.779717 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): 0.3356619 0.0584122 0.0556087 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 2821.9893028353 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 = 2821.9541127105 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= 0.000062 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 999. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 3046 2918. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 75. Iteration 1 A^-1*A deviation from orthogonality is 3.06D-15 for 2424 2201. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.61D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001179 -0.000000247 -0.000000584 2 9 -0.000001737 0.000002896 0.000000629 3 9 0.000000996 -0.000000047 0.000000361 4 8 -0.000001602 0.000000064 -0.000000587 5 1 -0.000001771 0.000000712 -0.000000373 6 7 -0.000002397 -0.000000428 -0.000001124 7 7 -0.000000817 -0.000000630 -0.000000607 8 7 -0.000001229 -0.000000805 -0.000000842 9 7 0.000000641 -0.000000280 0.000000107 10 7 0.000003638 -0.000000761 0.000001055 11 6 -0.000001642 -0.000000425 -0.000000807 12 6 -0.000002206 -0.000000645 -0.000001112 13 6 -0.000000646 -0.000000956 -0.000000659 14 6 -0.000000691 -0.000000101 -0.000000265 15 6 -0.000000515 0.000000813 0.000000129 16 6 -0.000001249 0.000001479 0.000000173 17 6 -0.000001029 0.000002189 0.000000586 18 6 -0.000000132 0.000002216 0.000000945 19 6 0.000000585 0.000001377 0.000000903 20 6 0.000000395 0.000000830 0.000000477 21 6 0.000000034 -0.000000181 -0.000000090 22 6 -0.000000108 -0.000000209 -0.000000161 23 6 -0.000000682 -0.000000375 -0.000000390 24 6 0.000000327 -0.000000391 -0.000000015 25 6 0.000001055 -0.000000465 0.000000199 26 6 0.000000780 -0.000000601 0.000000025 27 6 0.000001458 -0.000000675 0.000000246 28 6 0.000002389 -0.000000624 0.000000618 29 6 0.000002638 -0.000000484 0.000000804 30 6 0.000001979 -0.000000410 0.000000583 31 6 0.000003065 -0.000000689 0.000000883 32 1 -0.000001534 -0.000000279 -0.000000718 33 1 -0.000002639 -0.000000716 -0.000001332 34 1 -0.000001932 0.000001508 -0.000000069 35 1 -0.000000035 0.000002822 0.000001245 36 1 0.000000770 -0.000000193 0.000000205 37 1 -0.000001025 -0.000000436 -0.000000568 38 1 0.000000065 -0.000000667 -0.000000287 39 1 0.000001238 -0.000000789 0.000000126 40 1 0.000003381 -0.000000437 0.000001106 41 1 0.000002177 -0.000000298 0.000000700 42 1 0.000000072 -0.000001175 -0.000000500 43 1 -0.000000888 -0.000001490 -0.000001015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003638 RMS 0.000001160 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 0.000000019 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= 1.55D-11 DEPred=-8.75D-12 R=-1.77D+00 Trust test=-1.77D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00089 0.00346 0.00512 0.00618 0.00961 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01973 0.02088 0.02119 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02326 0.02383 0.02478 0.02504 0.02517 Eigenvalues --- 0.02724 0.02939 0.03939 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07141 0.07338 Eigenvalues --- 0.07947 0.08365 0.09125 0.11870 0.12707 Eigenvalues --- 0.14211 0.15808 0.15870 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16099 Eigenvalues --- 0.16142 0.16756 0.20178 0.21427 0.22088 Eigenvalues --- 0.22718 0.23006 0.23188 0.23739 0.23818 Eigenvalues --- 0.24025 0.24399 0.24804 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33117 0.34248 0.34730 Eigenvalues --- 0.34949 0.35365 0.35519 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38014 0.40979 Eigenvalues --- 0.41089 0.41391 0.42084 0.42497 0.42970 Eigenvalues --- 0.44026 0.45216 0.45580 0.46210 0.46382 Eigenvalues --- 0.46631 0.47178 0.47474 0.47844 0.49753 Eigenvalues --- 0.50297 0.52079 0.52447 0.52611 0.53458 Eigenvalues --- 0.53977 0.54752 0.55082 0.57035 0.57640 Eigenvalues --- 0.60902 0.67164 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-7.98445515D-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= 8.93653451D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004624 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 3.33857 0.00000 0.00000 0.00000 0.00000 3.33857 R2 3.16845 0.00000 0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 -0.00000 0.00000 0.00000 0.00000 2.54961 R4 2.60348 -0.00000 0.00000 -0.00000 -0.00000 2.60348 R5 1.82366 0.00000 0.00000 0.00000 0.00000 1.82366 R6 2.66043 -0.00000 0.00000 0.00000 0.00000 2.66043 R7 2.56481 0.00000 0.00000 -0.00000 -0.00000 2.56481 R8 2.49036 0.00000 0.00000 0.00000 0.00000 2.49036 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48893 0.00000 0.00000 0.00000 0.00000 2.48893 R11 2.53972 -0.00000 0.00000 -0.00000 -0.00000 2.53972 R12 2.71945 0.00000 0.00000 0.00000 0.00000 2.71945 R13 2.53348 0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.51833 0.00000 0.00000 -0.00000 -0.00000 2.51833 R15 2.19015 -0.00000 0.00000 -0.00000 -0.00000 2.19015 R16 2.03587 0.00000 0.00000 0.00000 0.00000 2.03587 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92227 -0.00000 0.00000 0.00000 0.00000 2.92227 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05588 -0.00000 0.00000 0.00000 0.00000 2.05588 R21 2.93882 0.00000 0.00000 0.00000 0.00000 2.93882 R22 2.78266 -0.00000 0.00000 -0.00000 -0.00000 2.78266 R23 2.63450 0.00000 0.00000 -0.00000 -0.00000 2.63450 R24 2.62786 -0.00000 0.00000 -0.00000 -0.00000 2.62786 R25 2.61310 -0.00000 0.00000 0.00000 0.00000 2.61310 R26 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R27 2.63003 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R28 2.61775 -0.00000 0.00000 -0.00000 -0.00000 2.61775 R29 2.05252 0.00000 0.00000 0.00000 0.00000 2.05252 R30 2.58171 -0.00000 0.00000 -0.00000 -0.00000 2.58171 R31 2.60113 0.00000 0.00000 -0.00000 -0.00000 2.60113 R32 2.04223 0.00000 0.00000 0.00000 0.00000 2.04223 R33 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R34 2.03616 0.00000 0.00000 0.00000 0.00000 2.03616 R35 2.77325 -0.00000 0.00000 -0.00000 -0.00000 2.77325 R36 2.64014 -0.00000 0.00000 -0.00000 -0.00000 2.64014 R37 2.64207 -0.00000 0.00000 -0.00000 -0.00000 2.64207 R38 2.61230 -0.00000 0.00000 0.00000 0.00000 2.61230 R39 2.04110 0.00000 0.00000 0.00000 0.00000 2.04110 R40 2.64058 -0.00000 0.00000 0.00000 0.00000 2.64058 R41 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R42 2.64229 -0.00000 0.00000 0.00000 0.00000 2.64229 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R45 2.04086 -0.00000 0.00000 0.00000 0.00000 2.04086 R46 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 A1 1.55281 0.00000 0.00000 -0.00000 -0.00000 1.55281 A2 1.90712 -0.00000 0.00000 -0.00000 -0.00000 1.90712 A3 1.78887 0.00000 0.00000 0.00000 0.00000 1.78887 A4 1.78510 -0.00000 0.00000 -0.00000 -0.00000 1.78510 A5 1.91589 0.00000 0.00000 0.00000 0.00000 1.91589 A6 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A7 2.25339 -0.00000 0.00000 -0.00000 -0.00000 2.25339 A8 1.95723 0.00000 0.00000 -0.00000 -0.00000 1.95723 A9 2.01034 0.00000 0.00000 0.00000 0.00000 2.01034 A10 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A11 2.12192 0.00000 0.00000 0.00000 0.00000 2.12192 A12 1.92446 -0.00000 0.00000 -0.00000 -0.00000 1.92446 A13 2.21970 0.00000 0.00000 0.00000 0.00000 2.21970 A14 2.13902 0.00000 0.00000 -0.00000 -0.00000 2.13902 A15 1.92989 -0.00000 0.00000 0.00000 0.00000 1.92989 A16 1.87877 0.00000 0.00000 -0.00000 -0.00000 1.87877 A17 1.91740 -0.00000 0.00000 -0.00000 -0.00000 1.91740 A18 1.92798 0.00000 0.00000 -0.00000 -0.00000 1.92798 A19 1.88826 0.00000 0.00000 0.00000 0.00000 1.88826 A20 1.92181 0.00000 0.00000 0.00000 0.00000 1.92181 A21 1.83125 -0.00000 0.00000 0.00000 0.00000 1.83125 A22 1.95281 0.00000 0.00000 0.00000 0.00000 1.95281 A23 1.95658 0.00000 0.00000 -0.00000 -0.00000 1.95658 A24 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A25 1.94803 -0.00000 0.00000 -0.00000 -0.00000 1.94803 A26 1.85764 0.00000 0.00000 0.00000 0.00000 1.85764 A27 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A28 2.12566 -0.00000 0.00000 -0.00000 -0.00000 2.12566 A29 2.06198 0.00000 0.00000 -0.00000 -0.00000 2.06198 A30 2.06487 -0.00000 0.00000 0.00000 0.00000 2.06487 A31 2.13967 0.00000 0.00000 -0.00000 -0.00000 2.13967 A32 2.07712 0.00000 0.00000 -0.00000 -0.00000 2.07712 A33 2.06157 0.00000 0.00000 -0.00000 -0.00000 2.06157 A34 2.08879 -0.00000 0.00000 -0.00000 -0.00000 2.08879 A35 2.13195 -0.00000 0.00000 0.00000 0.00000 2.13195 A36 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A37 2.05453 0.00000 0.00000 0.00000 0.00000 2.05453 A38 2.14004 0.00000 0.00000 0.00000 0.00000 2.14004 A39 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 A40 2.03362 -0.00000 0.00000 0.00000 0.00000 2.03362 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.16342 -0.00000 0.00000 -0.00000 -0.00000 2.16342 A43 2.22609 0.00000 0.00000 0.00000 0.00000 2.22609 A44 2.04278 -0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01429 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2.09488 A64 2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A65 2.09150 -0.00000 0.00000 -0.00000 -0.00000 2.09150 A66 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A67 2.08761 -0.00000 0.00000 -0.00000 -0.00000 2.08761 A68 2.09416 -0.00000 0.00000 0.00000 0.00000 2.09416 A69 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A70 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A71 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A72 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A73 3.14200 -0.00000 0.00000 0.00000 0.00000 3.14200 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00594 -0.00000 0.00000 -0.00000 -0.00000 -0.00594 D2 3.08046 -0.00000 0.00000 -0.00000 -0.00000 3.08046 D3 0.00231 0.00000 0.00000 -0.00000 -0.00000 0.00231 D4 3.13793 0.00000 0.00000 -0.00001 -0.00001 3.13792 D5 -2.84932 0.00000 0.00000 0.00000 0.00000 -2.84931 D6 -0.76889 -0.00000 0.00000 0.00000 0.00000 -0.76889 D7 1.31659 0.00000 0.00000 0.00000 0.00000 1.31659 D8 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D9 3.13666 -0.00000 0.00000 -0.00000 -0.00000 3.13666 D10 -0.01124 -0.00000 0.00000 -0.00000 -0.00000 -0.01124 D11 3.13337 -0.00000 0.00000 -0.00000 -0.00000 3.13337 D12 -0.01275 0.00000 0.00000 0.00000 0.00000 -0.01275 D13 -3.04142 0.00000 0.00000 -0.00000 -0.00000 -3.04142 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00595 D15 -3.12773 0.00000 0.00000 0.00000 0.00000 -3.12773 D16 0.01588 0.00000 0.00000 0.00000 0.00000 0.01589 D17 -3.12856 -0.00000 0.00000 0.00000 0.00000 -3.12856 D18 3.03232 0.00000 0.00000 0.00000 0.00000 3.03233 D19 -0.11212 0.00000 0.00000 0.00000 0.00000 -0.11212 D20 1.76021 0.00000 0.00000 0.00000 0.00000 1.76021 D21 -0.34729 0.00000 0.00000 0.00000 0.00000 -0.34728 D22 -2.43999 0.00000 0.00000 0.00000 0.00000 -2.43999 D23 -1.24429 0.00000 0.00000 0.00000 0.00000 -1.24429 D24 2.93140 0.00000 0.00000 0.00000 0.00000 2.93140 D25 0.83869 0.00000 0.00000 0.00000 0.00000 0.83870 D26 0.00804 0.00000 0.00000 0.00000 0.00000 0.00804 D27 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D45 0.10710 0.00000 0.00000 0.00000 0.00000 0.10711 D46 -3.02571 0.00000 0.00000 0.00000 0.00000 -3.02570 D47 -1.94156 0.00000 0.00000 0.00000 0.00000 -1.94156 D48 1.20882 0.00000 0.00000 0.00000 0.00000 1.20882 D49 2.24751 0.00000 0.00000 0.00000 0.00000 2.24751 D50 -0.88530 0.00000 0.00000 0.00000 0.00000 -0.88530 D51 -3.08673 0.00000 0.00000 0.00000 0.00000 -3.08673 D52 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D53 -0.02846 -0.00000 0.00000 -0.00000 -0.00000 -0.02846 D54 3.05321 -0.00000 0.00000 -0.00000 -0.00000 3.05321 D55 0.03888 -0.00000 0.00000 -0.00000 -0.00000 0.03888 D56 3.13427 -0.00000 0.00000 -0.00000 -0.00000 3.13427 D57 -3.01772 -0.00000 0.00000 -0.00000 -0.00000 -3.01772 D58 0.07767 0.00000 0.00000 -0.00000 -0.00000 0.07767 D59 3.13592 -0.00000 0.00000 -0.00000 -0.00000 3.13592 D60 -0.05089 -0.00000 0.00000 0.00000 0.00000 -0.05089 D61 0.05206 0.00000 0.00000 0.00000 0.00000 0.05206 D62 -3.13475 0.00000 0.00000 0.00000 0.00000 -3.13475 D63 -3.10158 0.00000 0.00000 0.00000 0.00000 -3.10158 D64 0.08206 0.00000 0.00000 -0.00000 -0.00000 0.08206 D65 0.08592 0.00000 0.00000 -0.00000 -0.00000 0.08592 D66 -3.01363 -0.00000 0.00000 -0.00000 -0.00000 -3.01363 D67 -0.03782 0.00000 0.00000 0.00000 0.00000 -0.03782 D68 3.05958 0.00000 0.00000 0.00000 0.00000 3.05958 D69 3.05048 0.00000 0.00000 0.00000 0.00000 3.05048 D70 -0.04363 -0.00000 0.00000 0.00000 0.00000 -0.04363 D71 0.08518 0.00000 0.00000 -0.00000 -0.00000 0.08517 D72 -3.11610 -0.00000 0.00000 -0.00001 -0.00001 -3.11610 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01683 0.00000 0.00000 -0.00000 -0.00000 0.01683 D75 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D76 3.13365 0.00000 0.00000 -0.00000 -0.00000 3.13365 D77 -3.13333 -0.00000 0.00000 0.00001 0.00001 -3.13332 D78 -0.00142 0.00000 0.00000 0.00001 0.00001 -0.00141 D79 -3.08877 0.00000 0.00000 0.00007 0.00007 -3.08869 D80 0.05388 0.00000 0.00000 0.00007 0.00007 0.05395 D81 0.06306 0.00000 0.00000 0.00008 0.00008 0.06314 D82 -3.07748 0.00000 0.00000 0.00008 0.00008 -3.07740 D83 -3.13849 -0.00000 0.00000 -0.00000 -0.00000 -3.13849 D84 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D85 0.00205 -0.00000 0.00000 0.00000 0.00000 0.00205 D86 -3.13504 0.00000 0.00000 0.00001 0.00001 -3.13503 D87 3.13865 -0.00000 0.00000 0.00000 0.00000 3.13865 D88 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D89 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D90 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D91 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13655 -0.00000 0.00000 -0.00001 -0.00001 3.13654 D94 -0.00379 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D97 3.13939 -0.00000 0.00000 -0.00000 -0.00000 3.13939 D98 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D106 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000285 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.112395D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232972 5.345029 7.761929 2 9 0 -0.190501 7.364975 1.404108 3 9 0 2.984929 10.101590 4.850510 4 8 0 2.750441 5.900376 5.089306 5 1 0 1.807501 5.708609 5.015872 6 7 0 4.881588 6.221697 1.538584 7 7 0 4.823732 8.230818 2.567281 8 7 0 4.701905 7.230216 3.467407 9 7 0 1.897484 7.717779 8.766771 10 7 0 -0.126110 9.166916 15.928876 11 6 0 4.932433 7.573709 1.431016 12 6 0 4.726893 6.044470 2.835259 13 6 0 4.432863 7.515258 4.852072 14 6 0 2.936205 7.293471 5.171723 15 6 0 2.054725 8.057736 4.143421 16 6 0 1.276309 7.346442 3.231451 17 6 0 0.556287 8.057459 2.289040 18 6 0 0.540340 9.448901 2.264289 19 6 0 1.343775 10.158572 3.141662 20 6 0 2.091779 9.443505 4.033641 21 6 0 2.580962 7.822246 6.499323 22 6 0 2.227442 7.106036 7.620354 23 6 0 1.797216 5.503447 9.373217 24 6 0 1.660094 6.849270 9.749258 25 6 0 1.279787 7.324117 11.084756 26 6 0 1.086499 6.437884 12.147357 27 6 0 0.724832 6.907750 13.396103 28 6 0 0.552452 8.280024 13.595323 29 6 0 0.745378 9.175288 12.538743 30 6 0 1.106477 8.695441 11.294959 31 6 0 0.178053 8.769360 14.883572 32 1 0 5.059823 8.087022 0.492436 33 1 0 4.632973 5.108141 3.356890 34 1 0 1.257843 6.267797 3.199751 35 1 0 -0.142529 9.934043 1.572883 36 1 0 2.587619 8.896363 6.618275 37 1 0 1.651067 4.629207 9.985855 38 1 0 1.220147 5.374664 12.011981 39 1 0 0.576824 6.220017 14.215293 40 1 0 0.611269 10.235026 12.697878 41 1 0 1.257264 9.376953 10.471272 42 1 0 4.710498 8.546184 5.035056 43 1 0 5.017459 6.852197 5.486249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097555 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802507 4.447516 4.551040 0.965040 0.000000 6 N 6.820098 5.201082 5.442402 4.153632 4.669561 7 N 6.482606 5.219692 3.477660 4.011248 4.631931 8 N 5.300233 5.311402 3.620188 2.864829 3.618094 9 N 2.598499 7.661132 4.711920 4.189777 4.256067 10 N 9.320467 14.636256 11.544798 11.680801 11.610013 11 C 7.234263 5.127255 4.677167 4.576486 5.108326 12 C 5.566052 5.288921 4.853441 3.001309 3.659334 13 C 4.244606 5.769448 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407841 1.951935 15 C 4.525941 3.608988 2.354272 2.456200 2.518072 16 C 5.044411 2.343300 3.623751 2.777733 2.479682 17 C 6.334119 1.349196 4.078959 4.160386 3.810282 18 C 7.066173 2.369977 3.618088 5.045523 4.813179 19 C 6.731102 3.630053 2.369978 4.889199 4.850761 20 C 5.542343 4.055062 1.377704 3.755267 3.872343 21 C 2.802119 5.818188 2.842038 2.389656 2.695613 22 C 1.766697 6.674969 4.149598 2.851902 2.985378 23 C 1.676672 8.421579 6.558084 4.406595 4.362184 24 C 2.557422 8.563420 6.027479 4.878976 4.871117 25 C 3.983281 9.791749 7.034749 6.335241 6.302357 26 C 4.662693 10.858527 8.382765 7.271430 7.204843 27 C 6.038253 12.035565 9.398713 8.609342 8.534540 28 C 6.742910 12.248062 9.257797 9.101989 9.044021 29 C 6.300934 11.319593 8.061175 8.380897 8.351022 30 C 4.997654 10.063857 6.858335 7.001795 6.988529 31 C 8.164958 13.557436 10.503129 10.525013 10.459197 32 H 8.267717 5.377583 5.230342 5.589802 6.057716 33 H 5.022000 5.672086 5.466395 2.678213 3.331077 34 H 4.755612 2.554570 4.517278 2.435830 1.978159 35 H 8.062651 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103329 2.176102 3.367520 3.652130 37 H 2.407667 9.193594 7.622200 5.176937 5.088252 38 H 4.369169 10.884771 8.760420 7.109262 7.028659 39 H 6.719698 12.885115 10.419440 9.386715 9.295454 40 H 7.134815 11.680293 8.199588 9.014189 8.996257 41 H 4.954690 9.399869 5.924769 6.578884 6.597037 42 H 4.880713 6.212796 2.330436 3.293185 4.059507 43 H 3.899184 6.636991 3.885086 2.490561 3.439895 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961772 6.874577 6.015459 0.000000 10 N 15.518758 14.279686 13.503656 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781471 14.308882 13 C 3.585227 2.425917 1.439071 4.668408 12.091642 14 C 4.258276 3.350298 2.454870 3.766078 11.340366 15 C 4.259973 3.190858 2.854705 4.638497 12.036746 16 C 4.138706 3.715838 3.435679 5.582429 12.903701 17 C 4.758302 4.280019 4.388511 6.623835 13.701886 18 C 5.457832 4.463516 4.867101 6.864466 13.683735 19 C 5.530368 4.019484 4.467484 6.156778 12.909561 20 C 4.938460 3.329322 3.468720 5.041667 12.103394 21 C 5.697681 4.545096 3.747187 2.370522 9.902164 22 C 6.694361 5.791322 4.835840 1.340661 8.877949 23 C 8.450486 7.932157 6.804229 2.298064 7.752216 24 C 8.842343 7.968568 6.989948 1.332645 6.837374 25 C 10.262441 9.269792 8.351270 2.430962 5.370098 26 C 11.269228 10.438361 9.436126 3.704618 4.818498 27 C 12.583721 11.653964 10.700471 4.843756 3.498982 28 C 12.974709 11.826410 10.995214 5.043823 2.586985 29 C 12.117567 10.814576 10.085958 4.204695 3.500366 30 C 10.749778 9.497696 8.737537 2.823695 4.818168 31 C 14.377153 13.174346 12.375905 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865740 16.320041 33 H 2.146638 3.226606 2.126069 6.599993 14.041985 34 H 3.986619 4.119349 3.586008 5.788204 13.128246 35 H 6.246955 5.343553 5.862461 7.799071 14.376484 36 H 6.182183 4.674795 4.144179 2.545855 9.701794 37 H 9.183064 8.835873 7.652648 3.329589 7.685614 38 H 11.127249 10.504562 9.411454 4.059602 5.615661 39 H 13.387679 12.560085 11.556550 5.802916 3.480618 40 H 12.604454 11.153057 10.533934 4.841951 3.481944 41 H 10.143188 8.746793 8.094946 2.463344 5.634118 42 H 4.202122 2.490420 2.046795 4.746050 11.935384 43 H 4.000006 3.233960 2.078026 4.609262 11.868559 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249277 3.197754 1.546400 0.000000 15 C 3.984047 3.592354 2.540080 1.555157 0.000000 16 C 4.081723 3.709262 3.552287 2.553961 1.394116 17 C 4.485630 4.663093 4.678778 3.815436 2.384124 18 C 4.847801 5.426175 5.058392 4.340417 2.785649 19 C 4.741972 5.335279 4.410791 3.855618 2.433616 20 C 4.282418 4.464681 3.141439 2.575060 1.390604 21 C 5.592756 4.603354 2.497442 1.472522 2.425418 22 C 6.770790 5.501937 3.562967 2.556026 3.608965 23 C 8.786019 7.184748 5.606672 4.706807 5.825930 24 C 8.968064 7.606335 5.666941 4.772798 5.748176 25 C 10.324671 9.031846 6.987473 6.140734 7.022881 26 C 11.442083 10.006119 8.098153 7.267249 8.223404 27 C 12.700816 11.326657 9.333757 8.525220 9.418237 28 C 12.948108 11.755962 9.596192 8.809802 9.573123 29 C 11.978234 10.945871 8.685515 7.912897 8.569991 30 C 10.639248 9.576094 7.346324 6.542740 7.242260 31 C 14.317995 13.163541 10.968463 10.203218 10.926077 32 H 1.077335 3.125969 4.441443 5.199539 4.728760 33 H 3.142880 1.075933 2.840743 3.308822 3.995760 34 H 4.282108 3.495288 3.790393 2.785244 2.174722 35 H 5.598799 6.358745 6.126811 5.422442 3.867315 36 H 5.844247 5.198172 2.903765 2.187073 2.666866 37 H 9.624070 7.911681 6.513325 5.650287 6.786146 38 H 11.426885 9.846733 8.134372 7.308612 8.355216 39 H 13.573561 12.114416 10.208653 9.407717 10.344274 40 H 12.357073 11.479127 9.141028 8.408393 8.944433 41 H 9.923950 9.025101 6.717570 5.936746 6.512908 42 H 3.739528 3.331359 1.083224 2.176254 2.843717 43 H 4.119796 2.786503 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550703 4.677725 4.974500 4.273516 2.991215 22 C 4.497212 5.667528 6.084633 5.491587 4.283302 23 C 6.433449 7.632067 8.226980 7.791539 6.642432 24 C 6.547997 7.637602 8.002292 7.396747 6.291636 25 C 7.853337 8.855838 9.102864 8.433918 7.407386 26 C 8.964088 10.004527 10.345991 9.747423 8.710725 27 C 10.189049 11.167680 11.419665 10.775179 9.795626 28 C 10.430982 11.308475 11.391170 10.650548 9.754434 29 C 9.500118 10.312212 10.280141 9.467315 8.615190 30 C 8.177334 9.045237 9.079714 8.286936 7.365946 31 C 11.789944 12.620306 12.642758 11.881131 11.038018 32 H 4.729233 4.848763 5.041816 5.011860 4.815544 33 H 4.036449 5.143749 6.065115 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892157 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948716 4.855136 4.842917 3.902199 2.688040 37 H 7.290115 8.496612 9.169828 8.804049 7.668151 38 H 8.999376 10.108100 10.586739 10.078871 8.998285 39 H 11.063584 12.066986 12.379561 11.778189 10.786659 40 H 9.919648 10.634318 10.463402 9.584553 8.825385 41 H 7.519198 8.317533 8.238551 7.371675 6.491837 42 H 4.060299 5.003692 5.087461 4.185638 2.943757 43 H 4.395974 5.619329 6.096596 5.470389 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792431 3.598290 2.551850 1.467538 0.000000 26 C 6.004179 4.716135 3.012332 2.499826 1.397100 27 C 7.200493 5.971300 4.393824 3.765317 2.413226 28 C 7.394433 6.315386 5.204325 4.250429 2.783114 29 C 6.455594 5.537948 4.960780 3.745437 2.413816 30 C 5.092613 4.157583 3.789332 2.470633 1.398124 31 C 8.773063 7.727935 6.606958 5.678413 4.211122 32 H 6.503657 7.732525 9.807535 9.938760 11.272442 33 H 4.631630 5.287276 6.662880 7.261674 8.710586 34 H 3.879965 4.602662 6.243944 6.587561 7.955476 35 H 6.012229 7.084229 9.178127 8.922913 9.965462 36 H 1.080704 2.083065 4.441432 3.854081 4.912416 37 H 4.818310 3.473109 1.077488 2.232653 2.933935 38 H 6.183194 4.826871 2.704195 2.736409 2.159553 39 H 8.131415 6.855858 5.044654 4.638416 3.393148 40 H 6.937095 6.179308 5.903193 4.610612 3.394477 41 H 4.466058 3.771743 4.062182 2.659465 2.142663 42 H 2.683857 3.863076 6.046908 5.865849 7.061310 43 H 2.811375 3.521794 5.224712 5.426339 6.748050 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423532 13.663362 13.857825 12.841818 11.519272 33 H 9.571729 10.922360 11.468958 10.768542 9.397756 34 H 8.950863 10.230310 10.612001 9.794534 8.452737 35 H 11.205050 12.235166 12.155569 11.027882 9.879925 36 H 6.234439 7.305033 7.293900 6.206738 4.909738 37 H 2.874394 4.204696 5.250113 5.291916 4.306343 38 H 1.080104 2.124025 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256096 9.406227 9.520418 8.510186 7.224793 43 H 7.745609 8.999751 9.366540 8.566511 7.241163 31 32 33 34 35 31 C 0.000000 32 H 15.211906 0.000000 33 H 12.888570 4.154640 0.000000 34 H 11.997310 5.009410 3.572254 0.000000 35 H 13.365392 5.625240 7.019789 4.248423 0.000000 36 H 8.610300 6.655279 5.400993 4.512645 5.829792 37 H 6.580143 10.663072 7.284525 6.992196 10.106254 38 H 4.566832 12.441862 9.307471 8.857456 11.472559 39 H 2.665477 14.556779 11.644463 11.036677 13.196288 40 H 2.667042 13.167246 11.389166 10.313650 11.154565 41 H 4.582822 10.756419 8.957264 7.908342 9.025026 42 H 10.843714 4.579111 3.826538 4.525508 6.120839 43 H 10.742674 5.144391 2.779159 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585166 2.201497 0.000000 39 H 8.301856 4.644656 2.446031 0.000000 40 H 6.531428 6.313594 4.946141 4.292323 0.000000 41 H 4.104436 4.788717 4.288762 4.944385 2.472119 42 H 2.671296 7.015214 8.421317 10.333202 8.852949 43 H 3.371086 6.043238 7.693365 9.814026 9.103056 41 42 43 41 H 0.000000 42 H 6.493646 0.000000 43 H 6.735274 1.779717 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): 0.3356622 0.0584122 0.0556086 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 2821.9890459952 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 = 2821.9538558736 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= -0.000070 0.000039 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 757. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 1875 1787. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 757. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3169 985. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.76D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001233 -0.000000270 -0.000000569 2 9 -0.000001744 0.000002884 0.000000625 3 9 0.000001062 0.000000010 0.000000413 4 8 -0.000001639 0.000000083 -0.000000592 5 1 -0.000001759 0.000000688 -0.000000354 6 7 -0.000002491 -0.000000417 -0.000001130 7 7 -0.000000871 -0.000000653 -0.000000617 8 7 -0.000001233 -0.000000765 -0.000000805 9 7 0.000000599 -0.000000303 0.000000115 10 7 0.000003632 -0.000000760 0.000001052 11 6 -0.000001548 -0.000000435 -0.000000805 12 6 -0.000002148 -0.000000647 -0.000001144 13 6 -0.000000642 -0.000000957 -0.000000694 14 6 -0.000000699 -0.000000033 -0.000000335 15 6 -0.000000481 0.000000696 0.000000169 16 6 -0.000001193 0.000001497 0.000000224 17 6 -0.000001045 0.000002183 0.000000578 18 6 -0.000000158 0.000002188 0.000000917 19 6 0.000000553 0.000001570 0.000000845 20 6 0.000000336 0.000000683 0.000000488 21 6 0.000000030 -0.000000153 -0.000000032 22 6 -0.000000105 -0.000000227 -0.000000113 23 6 -0.000000581 -0.000000373 -0.000000436 24 6 0.000000365 -0.000000366 -0.000000064 25 6 0.000001021 -0.000000467 0.000000181 26 6 0.000000767 -0.000000606 0.000000022 27 6 0.000001420 -0.000000700 0.000000248 28 6 0.000002382 -0.000000617 0.000000654 29 6 0.000002680 -0.000000471 0.000000797 30 6 0.000001996 -0.000000406 0.000000577 31 6 0.000003079 -0.000000698 0.000000874 32 1 -0.000001542 -0.000000278 -0.000000713 33 1 -0.000002628 -0.000000712 -0.000001332 34 1 -0.000001927 0.000001506 -0.000000062 35 1 -0.000000025 0.000002812 0.000001258 36 1 0.000000751 -0.000000211 0.000000199 37 1 -0.000001019 -0.000000428 -0.000000609 38 1 0.000000025 -0.000000646 -0.000000264 39 1 0.000001225 -0.000000788 0.000000116 40 1 0.000003397 -0.000000430 0.000001110 41 1 0.000002201 -0.000000299 0.000000716 42 1 0.000000080 -0.000001189 -0.000000501 43 1 -0.000000890 -0.000001495 -0.000001005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003632 RMS 0.000001161 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 0.000000021 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= -1.77D-11 DEPred=-1.11D-11 R= 1.59D+00 Trust test= 1.59D+00 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00089 0.00346 0.00512 0.00618 0.00961 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01973 0.02088 0.02119 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02326 0.02383 0.02478 0.02504 0.02517 Eigenvalues --- 0.02724 0.02939 0.03939 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07141 0.07338 Eigenvalues --- 0.07947 0.08365 0.09125 0.11870 0.12707 Eigenvalues --- 0.14211 0.15808 0.15870 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16099 Eigenvalues --- 0.16142 0.16756 0.20178 0.21427 0.22088 Eigenvalues --- 0.22718 0.23006 0.23188 0.23739 0.23818 Eigenvalues --- 0.24025 0.24399 0.24804 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33117 0.34248 0.34730 Eigenvalues --- 0.34949 0.35365 0.35519 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38014 0.40979 Eigenvalues --- 0.41089 0.41391 0.42084 0.42497 0.42970 Eigenvalues --- 0.44026 0.45216 0.45580 0.46210 0.46382 Eigenvalues --- 0.46631 0.47178 0.47474 0.47844 0.49753 Eigenvalues --- 0.50297 0.52079 0.52447 0.52611 0.53458 Eigenvalues --- 0.53977 0.54752 0.55082 0.57035 0.57640 Eigenvalues --- 0.60902 0.67164 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-1.01421347D-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: 0.47048 0.52952 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002449 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 3.33857 -0.00000 -0.00000 0.00000 -0.00000 3.33857 R2 3.16845 -0.00000 0.00000 -0.00000 0.00000 3.16845 R3 2.54961 0.00000 -0.00000 0.00000 -0.00000 2.54961 R4 2.60348 0.00000 0.00000 -0.00000 0.00000 2.60348 R5 1.82366 -0.00000 -0.00000 0.00000 -0.00000 1.82366 R6 2.66043 0.00000 -0.00000 -0.00000 -0.00000 2.66043 R7 2.56481 -0.00000 0.00000 -0.00000 0.00000 2.56481 R8 2.49036 -0.00000 -0.00000 -0.00000 -0.00000 2.49036 R9 2.55377 -0.00000 -0.00000 0.00000 -0.00000 2.55377 R10 2.48893 -0.00000 -0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 0.00000 0.00000 0.00000 0.00000 2.53972 R12 2.71945 -0.00000 -0.00000 0.00000 -0.00000 2.71945 R13 2.53348 -0.00000 -0.00000 0.00000 -0.00000 2.53348 R14 2.51833 -0.00000 0.00000 -0.00000 0.00000 2.51833 R15 2.19015 -0.00000 0.00000 -0.00000 0.00000 2.19015 R16 2.03587 -0.00000 -0.00000 -0.00000 -0.00000 2.03587 R17 2.03322 -0.00000 0.00000 -0.00000 0.00000 2.03322 R18 2.92227 0.00000 -0.00000 0.00000 -0.00000 2.92227 R19 2.04700 -0.00000 -0.00000 0.00000 -0.00000 2.04700 R20 2.05588 0.00000 -0.00000 0.00000 -0.00000 2.05588 R21 2.93882 -0.00000 -0.00000 0.00000 -0.00000 2.93882 R22 2.78266 0.00000 0.00000 0.00000 0.00000 2.78266 R23 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R24 2.62786 0.00000 0.00000 0.00000 0.00000 2.62786 R25 2.61310 0.00000 -0.00000 -0.00000 -0.00000 2.61310 R26 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R27 2.63003 0.00000 0.00000 0.00000 0.00000 2.63003 R28 2.61775 0.00000 0.00000 0.00000 0.00000 2.61775 R29 2.05252 -0.00000 -0.00000 0.00000 -0.00000 2.05252 R30 2.58171 0.00000 0.00000 0.00000 0.00000 2.58171 R31 2.60113 -0.00000 0.00000 -0.00000 0.00000 2.60113 R32 2.04223 -0.00000 -0.00000 0.00000 0.00000 2.04223 R33 2.65333 0.00000 0.00000 -0.00000 0.00000 2.65333 R34 2.03616 -0.00000 -0.00000 -0.00000 -0.00000 2.03616 R35 2.77325 0.00000 0.00000 -0.00000 0.00000 2.77325 R36 2.64014 0.00000 0.00000 -0.00000 0.00000 2.64014 R37 2.64207 0.00000 0.00000 -0.00000 0.00000 2.64207 R38 2.61230 0.00000 -0.00000 0.00000 -0.00000 2.61230 R39 2.04110 -0.00000 -0.00000 -0.00000 -0.00000 2.04110 R40 2.64058 0.00000 -0.00000 0.00000 -0.00000 2.64058 R41 2.04052 -0.00000 -0.00000 0.00000 -0.00000 2.04052 R42 2.64229 0.00000 -0.00000 0.00000 0.00000 2.64229 R43 2.69855 0.00000 -0.00000 0.00000 -0.00000 2.69855 R44 2.61004 0.00000 -0.00000 0.00000 -0.00000 2.61004 R45 2.04086 0.00000 -0.00000 0.00000 -0.00000 2.04086 R46 2.04025 -0.00000 -0.00000 -0.00000 -0.00000 2.04025 A1 1.55281 -0.00000 0.00000 -0.00000 0.00000 1.55281 A2 1.90712 0.00000 0.00000 -0.00000 0.00000 1.90712 A3 1.78887 -0.00000 -0.00000 0.00000 -0.00000 1.78887 A4 1.78510 0.00000 0.00000 -0.00000 0.00000 1.78510 A5 1.91589 -0.00000 -0.00000 0.00000 -0.00000 1.91589 A6 2.10724 -0.00000 -0.00000 0.00000 -0.00000 2.10724 A7 2.25339 0.00000 0.00000 0.00000 0.00000 2.25339 A8 1.95723 -0.00000 0.00000 0.00000 0.00000 1.95723 A9 2.01034 -0.00000 -0.00000 0.00000 -0.00000 2.01034 A10 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 -0.00000 -0.00000 -0.00000 -0.00000 2.12192 A12 1.92446 0.00000 0.00000 -0.00000 0.00000 1.92446 A13 2.21970 -0.00000 -0.00000 0.00000 -0.00000 2.21970 A14 2.13902 -0.00000 0.00000 -0.00000 0.00000 2.13902 A15 1.92989 0.00000 -0.00000 -0.00000 -0.00000 1.92989 A16 1.87877 -0.00000 0.00000 0.00000 0.00000 1.87877 A17 1.91740 0.00000 0.00000 0.00000 0.00000 1.91740 A18 1.92798 -0.00000 0.00000 -0.00000 0.00000 1.92798 A19 1.88826 -0.00000 -0.00000 0.00000 -0.00000 1.88826 A20 1.92181 -0.00000 -0.00000 0.00000 -0.00000 1.92181 A21 1.83125 0.00000 -0.00000 0.00000 -0.00000 1.83125 A22 1.95281 -0.00000 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 -3.12420 D41 1.95869 -0.00000 0.00000 0.00000 0.00000 1.95869 D42 -1.09646 -0.00000 0.00000 0.00000 0.00000 -1.09646 D43 -2.21183 0.00000 0.00000 -0.00000 0.00000 -2.21183 D44 1.01621 0.00000 0.00000 -0.00000 0.00000 1.01621 D45 0.10711 -0.00000 -0.00000 0.00000 -0.00000 0.10710 D46 -3.02570 -0.00000 -0.00000 0.00000 -0.00000 -3.02570 D47 -1.94156 -0.00000 -0.00000 0.00000 -0.00000 -1.94156 D48 1.20882 -0.00000 -0.00000 0.00000 -0.00000 1.20882 D49 2.24751 -0.00000 -0.00000 0.00000 -0.00000 2.24751 D50 -0.88530 -0.00000 -0.00000 0.00000 -0.00000 -0.88530 D51 -3.08673 -0.00000 -0.00000 -0.00000 -0.00000 -3.08673 D52 -0.00506 -0.00000 -0.00000 -0.00000 -0.00000 -0.00506 D53 -0.02846 -0.00000 0.00000 -0.00000 0.00000 -0.02846 D54 3.05321 0.00000 0.00000 -0.00000 0.00000 3.05321 D55 0.03888 0.00000 0.00000 -0.00000 0.00000 0.03888 D56 3.13427 0.00000 0.00000 0.00000 0.00000 3.13427 D57 -3.01772 0.00000 0.00000 -0.00000 0.00000 -3.01772 D58 0.07767 -0.00000 0.00000 0.00000 0.00000 0.07767 D59 3.13592 0.00000 0.00000 0.00000 0.00000 3.13592 D60 -0.05089 0.00000 -0.00000 0.00000 -0.00000 -0.05089 D61 0.05206 -0.00000 -0.00000 0.00000 -0.00000 0.05206 D62 -3.13475 -0.00000 -0.00000 0.00000 -0.00000 -3.13475 D63 -3.10158 -0.00000 -0.00000 -0.00000 -0.00000 -3.10158 D64 0.08206 -0.00000 0.00000 -0.00000 0.00000 0.08206 D65 0.08592 -0.00000 0.00000 -0.00000 0.00000 0.08592 D66 -3.01363 0.00000 0.00000 -0.00000 0.00000 -3.01363 D67 -0.03782 -0.00000 -0.00000 0.00000 -0.00000 -0.03782 D68 3.05958 -0.00000 -0.00000 0.00000 -0.00000 3.05958 D69 3.05048 0.00000 -0.00000 0.00000 -0.00000 3.05048 D70 -0.04363 0.00000 -0.00000 -0.00000 -0.00000 -0.04363 D71 0.08517 -0.00000 0.00000 -0.00000 0.00000 0.08518 D72 -3.11610 0.00000 0.00000 -0.00000 0.00000 -3.11610 D73 -3.06508 -0.00000 0.00000 -0.00000 0.00000 -3.06508 D74 0.01683 -0.00000 0.00000 -0.00000 0.00000 0.01683 D75 0.00174 -0.00000 -0.00000 -0.00000 -0.00000 0.00174 D76 3.13365 -0.00000 0.00000 -0.00000 0.00000 3.13365 D77 -3.13332 0.00000 -0.00000 0.00000 -0.00000 -3.13333 D78 -0.00141 -0.00000 -0.00000 0.00000 -0.00000 -0.00141 D79 -3.08869 -0.00000 -0.00004 -0.00000 -0.00004 -3.08873 D80 0.05395 -0.00000 -0.00004 -0.00000 -0.00004 0.05392 D81 0.06314 -0.00000 -0.00004 -0.00000 -0.00004 0.06310 D82 -3.07740 -0.00000 -0.00004 -0.00000 -0.00004 -3.07744 D83 -3.13849 0.00000 0.00000 0.00000 0.00000 -3.13849 D84 0.00762 -0.00000 -0.00000 0.00000 -0.00000 0.00762 D85 0.00205 0.00000 -0.00000 0.00000 -0.00000 0.00205 D86 -3.13503 -0.00000 -0.00000 0.00000 -0.00000 -3.13503 D87 3.13865 0.00000 -0.00000 0.00000 -0.00000 3.13865 D88 -0.00152 -0.00000 -0.00000 -0.00000 -0.00000 -0.00152 D89 -0.00191 0.00000 0.00000 -0.00000 0.00000 -0.00191 D90 3.14110 -0.00000 0.00000 -0.00000 0.00000 3.14110 D91 -0.00063 -0.00000 0.00000 -0.00000 0.00000 -0.00063 D92 -3.14097 -0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D93 3.13654 0.00000 0.00000 -0.00000 0.00000 3.13655 D94 -0.00380 0.00000 0.00000 -0.00000 0.00000 -0.00380 D95 -0.00096 0.00000 0.00000 -0.00000 0.00000 -0.00096 D96 3.14090 0.00000 -0.00000 -0.00000 -0.00000 3.14090 D97 3.13939 0.00000 0.00000 -0.00000 0.00000 3.13939 D98 -0.00194 0.00000 0.00000 -0.00000 0.00000 -0.00193 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D103 0.00035 -0.00000 -0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 0.00000 -0.00000 0.00000 -0.00000 3.14051 D105 -3.14053 -0.00000 -0.00000 -0.00000 -0.00000 -3.14053 D106 -0.00037 0.00000 -0.00000 0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.014123D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232988 5.345030 7.761932 2 9 0 -0.190507 7.364957 1.404118 3 9 0 2.984921 10.101591 4.850508 4 8 0 2.750453 5.900376 5.089308 5 1 0 1.807514 5.708604 5.015877 6 7 0 4.881589 6.221706 1.538580 7 7 0 4.823725 8.230828 2.567277 8 7 0 4.701906 7.230225 3.467404 9 7 0 1.897488 7.717778 8.766771 10 7 0 -0.126121 9.166919 15.928871 11 6 0 4.932426 7.573718 1.431011 12 6 0 4.726899 6.044479 2.835256 13 6 0 4.432866 7.515266 4.852069 14 6 0 2.936210 7.293472 5.171724 15 6 0 2.054724 8.057731 4.143423 16 6 0 1.276309 7.346433 3.231457 17 6 0 0.556280 8.057445 2.289046 18 6 0 0.540327 9.448888 2.264294 19 6 0 1.343761 10.158564 3.141664 20 6 0 2.091771 9.443500 4.033641 21 6 0 2.580967 7.822247 6.499323 22 6 0 2.227450 7.106035 7.620355 23 6 0 1.797229 5.503446 9.373219 24 6 0 1.660100 6.849269 9.749259 25 6 0 1.279789 7.324117 11.084756 26 6 0 1.086457 6.437881 12.147346 27 6 0 0.724787 6.907748 13.396091 28 6 0 0.552448 8.280026 13.595321 29 6 0 0.745418 9.175293 12.538751 30 6 0 1.106519 8.695444 11.294968 31 6 0 0.178045 8.769363 14.883568 32 1 0 5.059810 8.087032 0.492431 33 1 0 4.632986 5.108150 3.356888 34 1 0 1.257847 6.267788 3.199757 35 1 0 -0.142547 9.934025 1.572890 36 1 0 2.587619 8.896363 6.618275 37 1 0 1.651087 4.629205 9.985857 38 1 0 1.220070 5.374657 12.011964 39 1 0 0.576744 6.220012 14.215273 40 1 0 0.611340 10.235034 12.697893 41 1 0 1.257340 9.376959 10.471289 42 1 0 4.710497 8.546193 5.035052 43 1 0 5.017467 6.852207 5.486244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097551 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802505 4.447515 4.551040 0.965040 0.000000 6 N 6.820099 5.201082 5.442400 4.153633 4.669561 7 N 6.482607 5.219692 3.477657 4.011247 4.631931 8 N 5.300235 5.311403 3.620187 2.864829 3.618095 9 N 2.598499 7.661127 4.711920 4.189777 4.256064 10 N 9.320468 14.636245 11.544796 11.680800 11.610010 11 C 7.234264 5.127255 4.677165 4.576486 5.108326 12 C 5.566054 5.288922 4.853440 3.001309 3.659335 13 C 4.244608 5.769448 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407840 1.951935 15 C 4.525940 3.608988 2.354272 2.456200 2.518072 16 C 5.044409 2.343300 3.623751 2.777732 2.479681 17 C 6.334116 1.349196 4.078959 4.160386 3.810282 18 C 7.066171 2.369977 3.618088 5.045523 4.813179 19 C 6.731100 3.630053 2.369978 4.889199 4.850761 20 C 5.542342 4.055062 1.377705 3.755267 3.872343 21 C 2.802119 5.818187 2.842038 2.389656 2.695613 22 C 1.766696 6.674965 4.149599 2.851902 2.985376 23 C 1.676672 8.421573 6.558084 4.406595 4.362182 24 C 2.557422 8.563413 6.027479 4.878976 4.871114 25 C 3.983282 9.791741 7.034749 6.335241 6.302354 26 C 4.662694 10.858502 8.382767 7.271430 7.204833 27 C 6.038254 12.035540 9.398714 8.609341 8.534532 28 C 6.742911 12.248051 9.257796 9.101989 9.044018 29 C 6.300935 11.319599 8.061172 8.380897 8.351025 30 C 4.997655 10.063866 6.858331 7.001795 6.988533 31 C 8.164959 13.557425 10.503128 10.525013 10.459194 32 H 8.267717 5.377583 5.230339 5.589801 6.057715 33 H 5.022003 5.672087 5.466395 2.678215 3.331079 34 H 4.755609 2.554570 4.517278 2.435830 1.978158 35 H 8.062648 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103329 2.176103 3.367520 3.652130 37 H 2.407666 9.193588 7.622200 5.176936 5.088249 38 H 4.369171 10.884733 8.760425 7.109262 7.028644 39 H 6.719699 12.885080 10.419443 9.386715 9.295441 40 H 7.134815 11.680310 8.199582 9.014190 8.996264 41 H 4.954690 9.399894 5.924762 6.578885 6.597048 42 H 4.880714 6.212797 2.330436 3.293185 4.059507 43 H 3.899187 6.636991 3.885086 2.490561 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961773 6.874577 6.015460 0.000000 10 N 15.518759 14.279686 13.503658 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781472 14.308885 13 C 3.585227 2.425917 1.439071 4.668410 12.091645 14 C 4.258276 3.350297 2.454870 3.766078 11.340365 15 C 4.259972 3.190857 2.854705 4.638495 12.036742 16 C 4.138706 3.715838 3.435679 5.582425 12.903693 17 C 4.758302 4.280018 4.388512 6.623831 13.701876 18 C 5.457831 4.463515 4.867101 6.864461 13.683724 19 C 5.530367 4.019482 4.467484 6.156775 12.909553 20 C 4.938458 3.329320 3.468720 5.041665 12.103389 21 C 5.697680 4.545095 3.747187 2.370522 9.902163 22 C 6.694362 5.791321 4.835842 1.340661 8.877948 23 C 8.450487 7.932158 6.804232 2.298064 7.752218 24 C 8.842345 7.968569 6.989951 1.332645 6.837375 25 C 10.262443 9.269793 8.351273 2.430962 5.370098 26 C 11.269236 10.438370 9.436137 3.704618 4.818498 27 C 12.583728 11.653971 10.700481 4.843757 3.498982 28 C 12.974711 11.826410 10.995216 5.043823 2.586985 29 C 12.117563 10.814569 10.085952 4.204693 3.500366 30 C 10.749773 9.497688 8.737530 2.823693 4.818168 31 C 14.377155 13.174346 12.375907 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865739 16.320040 33 H 2.146638 3.226606 2.126069 6.599996 14.041989 34 H 3.986620 4.119349 3.586009 5.788200 13.128239 35 H 6.246954 5.343552 5.862461 7.799066 14.376471 36 H 6.182183 4.674793 4.144178 2.545855 9.701793 37 H 9.183065 8.835873 7.652649 3.329590 7.685618 38 H 11.127263 10.504578 9.411473 4.059604 5.615660 39 H 13.387690 12.560097 11.556565 5.802917 3.480617 40 H 12.604446 11.153044 10.533922 4.841949 3.481945 41 H 10.143179 8.746778 8.094931 2.463341 5.634118 42 H 4.202122 2.490420 2.046795 4.746052 11.935386 43 H 4.000006 3.233961 2.078026 4.609266 11.868565 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249276 3.197754 1.546399 0.000000 15 C 3.984046 3.592354 2.540080 1.555157 0.000000 16 C 4.081722 3.709263 3.552287 2.553961 1.394116 17 C 4.485629 4.663093 4.678778 3.815436 2.384124 18 C 4.847799 5.426175 5.058392 4.340417 2.785649 19 C 4.741970 5.335279 4.410792 3.855618 2.433616 20 C 4.282416 4.464680 3.141439 2.575060 1.390604 21 C 5.592755 4.603355 2.497442 1.472522 2.425417 22 C 6.770790 5.501938 3.562968 2.556026 3.608963 23 C 8.786020 7.184751 5.606675 4.706807 5.825928 24 C 8.968065 7.606338 5.666944 4.772798 5.748173 25 C 10.324672 9.031849 6.987476 6.140734 7.022878 26 C 11.442091 10.006129 8.098166 7.267251 8.223396 27 C 12.700822 11.326667 9.333769 8.525221 9.418230 28 C 12.948108 11.755965 9.596195 8.809801 9.573119 29 C 11.978229 10.945867 8.685508 7.912895 8.569991 30 C 10.639242 9.576090 7.346316 6.542737 7.242262 31 C 14.317995 13.163544 10.968466 10.203218 10.926072 32 H 1.077335 3.125969 4.441443 5.199538 4.728758 33 H 3.142880 1.075933 2.840743 3.308823 3.995761 34 H 4.282108 3.495289 3.790393 2.785244 2.174722 35 H 5.598798 6.358745 6.126812 5.422442 3.867315 36 H 5.844246 5.198172 2.903765 2.187073 2.666865 37 H 9.624071 7.911683 6.513327 5.650287 6.786144 38 H 11.426899 9.846750 8.134394 7.308616 8.355205 39 H 13.573571 12.114429 10.208671 9.407719 10.344264 40 H 12.357062 11.479119 9.141015 8.408390 8.944436 41 H 9.923938 9.025091 6.717552 5.936743 6.512915 42 H 3.739528 3.331358 1.083224 2.176254 2.843717 43 H 4.119797 2.786502 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550702 4.677724 4.974499 4.273515 2.991215 22 C 4.497210 5.667526 6.084631 5.491585 4.283301 23 C 6.433445 7.632062 8.226975 7.791536 6.642430 24 C 6.547993 7.637596 8.002287 7.396743 6.291634 25 C 7.853332 8.855831 9.102857 8.433913 7.407383 26 C 8.964073 10.004507 10.345972 9.747410 8.710718 27 C 10.189034 11.167660 11.419646 10.775166 9.795619 28 C 10.430976 11.308466 11.391161 10.650541 9.754430 29 C 9.500121 10.312216 10.280145 9.467316 8.615190 30 C 8.177339 9.045244 9.079720 8.286939 7.365947 31 C 11.789937 12.620296 12.642748 11.881123 11.038013 32 H 4.729232 4.848761 5.041814 5.011857 4.815541 33 H 4.036450 5.143750 6.065116 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948716 4.855135 4.842916 3.902199 2.688039 37 H 7.290111 8.496607 9.169823 8.804046 7.668149 38 H 8.999354 10.108071 10.586711 10.078853 8.998276 39 H 11.063564 12.066958 12.379534 11.778171 10.786650 40 H 9.919658 10.634331 10.463414 9.584560 8.825387 41 H 7.519213 8.317553 8.238570 7.371687 6.491842 42 H 4.060299 5.003693 5.087463 4.185639 2.943758 43 H 4.395974 5.619329 6.096596 5.470390 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792430 3.598290 2.551851 1.467538 0.000000 26 C 6.004181 4.716136 3.012332 2.499826 1.397100 27 C 7.200494 5.971301 4.393825 3.765318 2.413226 28 C 7.394432 6.315386 5.204327 4.250429 2.783114 29 C 6.455591 5.537947 4.960782 3.745437 2.413816 30 C 5.092610 4.157581 3.789334 2.470634 1.398124 31 C 8.773062 7.727935 6.606960 5.678414 4.211122 32 H 6.503655 7.732524 9.807536 9.938760 11.272442 33 H 4.631631 5.287278 6.662884 7.261677 8.710591 34 H 3.879964 4.602660 6.243940 6.587556 7.955471 35 H 6.012228 7.084226 9.178121 8.922907 9.965454 36 H 1.080704 2.083065 4.441432 3.854082 4.912416 37 H 4.818310 3.473108 1.077488 2.232654 2.933937 38 H 6.183198 4.826874 2.704195 2.736410 2.159553 39 H 8.131417 6.855859 5.044654 4.638417 3.393148 40 H 6.937091 6.179306 5.903195 4.610612 3.394477 41 H 4.466053 3.771741 4.062184 2.659465 2.142663 42 H 2.683857 3.863078 6.046911 5.865852 7.061313 43 H 2.811376 3.521797 5.224716 5.426344 6.748056 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423538 13.663366 13.857824 12.841812 11.519266 33 H 9.571740 10.922371 11.468962 10.768540 9.397753 34 H 8.950847 10.230295 10.611995 9.794538 8.452742 35 H 11.205026 12.235143 12.155558 11.027886 9.879932 36 H 6.234441 7.305034 7.293899 6.206734 4.909734 37 H 2.874395 4.204698 5.250117 5.291920 4.306347 38 H 1.080104 2.124024 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256111 9.406240 9.520421 8.510177 7.224782 43 H 7.745630 8.999770 9.366545 8.566503 7.241153 31 32 33 34 35 31 C 0.000000 32 H 15.211905 0.000000 33 H 12.888574 4.154640 0.000000 34 H 11.997304 5.009410 3.572256 0.000000 35 H 13.365380 5.625238 7.019790 4.248423 0.000000 36 H 8.610299 6.655277 5.400994 4.512645 5.829791 37 H 6.580147 10.663072 7.284528 6.992192 10.106249 38 H 4.566832 12.441874 9.307490 8.857432 11.472525 39 H 2.665477 14.556787 11.644478 11.036656 13.196255 40 H 2.667042 13.167236 11.389159 10.313660 11.154579 41 H 4.582822 10.756407 8.957255 7.908357 9.025050 42 H 10.843716 4.579111 3.826537 4.525509 6.120840 43 H 10.742680 5.144391 2.779158 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585171 2.201495 0.000000 39 H 8.301859 4.644657 2.446030 0.000000 40 H 6.531422 6.313598 4.946141 4.292323 0.000000 41 H 4.104428 4.788720 4.288762 4.944385 2.472119 42 H 2.671296 7.015216 8.421343 10.333222 8.852931 43 H 3.371087 6.043241 7.693399 9.814053 9.103040 41 42 43 41 H 0.000000 42 H 6.493622 0.000000 43 H 6.735250 1.779717 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): 0.3356620 0.0584122 0.0556087 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 2821.9891809824 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 = 2821.9539908590 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= 0.000037 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 2384 2238. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 1917 1790. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.51D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001203 -0.000000258 -0.000000589 2 9 -0.000001741 0.000002891 0.000000626 3 9 0.000001005 -0.000000039 0.000000365 4 8 -0.000001621 0.000000069 -0.000000590 5 1 -0.000001761 0.000000704 -0.000000363 6 7 -0.000002440 -0.000000429 -0.000001124 7 7 -0.000000843 -0.000000636 -0.000000615 8 7 -0.000001229 -0.000000792 -0.000000824 9 7 0.000000624 -0.000000287 0.000000112 10 7 0.000003632 -0.000000756 0.000001068 11 6 -0.000001598 -0.000000425 -0.000000805 12 6 -0.000002182 -0.000000648 -0.000001128 13 6 -0.000000642 -0.000000955 -0.000000671 14 6 -0.000000693 -0.000000082 -0.000000292 15 6 -0.000000505 0.000000793 0.000000137 16 6 -0.000001229 0.000001486 0.000000191 17 6 -0.000001036 0.000002173 0.000000584 18 6 -0.000000141 0.000002212 0.000000933 19 6 0.000000590 0.000001437 0.000000900 20 6 0.000000382 0.000000790 0.000000493 21 6 0.000000033 -0.000000164 -0.000000060 22 6 -0.000000104 -0.000000215 -0.000000148 23 6 -0.000000639 -0.000000372 -0.000000403 24 6 0.000000342 -0.000000382 -0.000000030 25 6 0.000001040 -0.000000468 0.000000189 26 6 0.000000776 -0.000000603 0.000000032 27 6 0.000001442 -0.000000661 0.000000252 28 6 0.000002382 -0.000000611 0.000000645 29 6 0.000002649 -0.000000495 0.000000821 30 6 0.000001978 -0.000000401 0.000000591 31 6 0.000003086 -0.000000714 0.000000825 32 1 -0.000001537 -0.000000279 -0.000000716 33 1 -0.000002634 -0.000000712 -0.000001333 34 1 -0.000001929 0.000001505 -0.000000066 35 1 -0.000000035 0.000002820 0.000001245 36 1 0.000000761 -0.000000202 0.000000201 37 1 -0.000001023 -0.000000437 -0.000000585 38 1 0.000000051 -0.000000659 -0.000000277 39 1 0.000001237 -0.000000788 0.000000118 40 1 0.000003386 -0.000000440 0.000001103 41 1 0.000002185 -0.000000298 0.000000703 42 1 0.000000075 -0.000001181 -0.000000501 43 1 -0.000000891 -0.000001491 -0.000001012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003632 RMS 0.000001160 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 0.000000008 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 DE= 2.50D-11 DEPred=-1.01D-11 R=-2.47D+00 Trust test=-2.47D+00 RLast= 8.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00089 0.00346 0.00512 0.00618 0.00961 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01973 0.02088 0.02119 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02326 0.02383 0.02478 0.02504 0.02517 Eigenvalues --- 0.02724 0.02939 0.03939 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07141 0.07338 Eigenvalues --- 0.07947 0.08365 0.09125 0.11870 0.12707 Eigenvalues --- 0.14211 0.15808 0.15870 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16099 Eigenvalues --- 0.16142 0.16756 0.20178 0.21427 0.22088 Eigenvalues --- 0.22718 0.23006 0.23188 0.23739 0.23818 Eigenvalues --- 0.24025 0.24399 0.24804 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33117 0.34248 0.34730 Eigenvalues --- 0.34949 0.35365 0.35519 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38014 0.40979 Eigenvalues --- 0.41089 0.41391 0.42084 0.42497 0.42970 Eigenvalues --- 0.44026 0.45216 0.45580 0.46210 0.46382 Eigenvalues --- 0.46631 0.47178 0.47474 0.47844 0.49753 Eigenvalues --- 0.50297 0.52079 0.52447 0.52611 0.53458 Eigenvalues --- 0.53977 0.54752 0.55082 0.57035 0.57640 Eigenvalues --- 0.60902 0.67164 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-1.19252032D-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= 8.93653451D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001715 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 3.33857 0.00000 0.00000 0.00000 0.00000 3.33857 R2 3.16845 0.00000 0.00000 0.00000 0.00000 3.16845 R3 2.54961 0.00000 0.00000 0.00000 0.00000 2.54961 R4 2.60348 -0.00000 0.00000 -0.00000 -0.00000 2.60348 R5 1.82366 -0.00000 0.00000 0.00000 0.00000 1.82366 R6 2.66043 0.00000 0.00000 0.00000 0.00000 2.66043 R7 2.56481 0.00000 0.00000 -0.00000 -0.00000 2.56481 R8 2.49036 -0.00000 0.00000 0.00000 0.00000 2.49036 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48893 0.00000 0.00000 0.00000 0.00000 2.48893 R11 2.53972 0.00000 0.00000 -0.00000 -0.00000 2.53972 R12 2.71945 0.00000 0.00000 0.00000 0.00000 2.71945 R13 2.53348 0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.51833 0.00000 0.00000 -0.00000 -0.00000 2.51833 R15 2.19015 0.00000 0.00000 0.00000 0.00000 2.19015 R16 2.03587 0.00000 0.00000 0.00000 0.00000 2.03587 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92227 -0.00000 0.00000 0.00000 0.00000 2.92227 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05588 -0.00000 0.00000 0.00000 0.00000 2.05588 R21 2.93882 0.00000 0.00000 0.00000 0.00000 2.93882 R22 2.78266 0.00000 0.00000 -0.00000 -0.00000 2.78266 R23 2.63450 0.00000 0.00000 -0.00000 -0.00000 2.63450 R24 2.62786 -0.00000 0.00000 -0.00000 -0.00000 2.62786 R25 2.61310 -0.00000 0.00000 0.00000 0.00000 2.61310 R26 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R27 2.63003 0.00000 0.00000 -0.00000 -0.00000 2.63003 R28 2.61775 0.00000 0.00000 0.00000 0.00000 2.61775 R29 2.05252 0.00000 0.00000 0.00000 0.00000 2.05252 R30 2.58171 -0.00000 0.00000 -0.00000 -0.00000 2.58171 R31 2.60113 -0.00000 0.00000 -0.00000 -0.00000 2.60113 R32 2.04223 -0.00000 0.00000 -0.00000 -0.00000 2.04223 R33 2.65333 0.00000 0.00000 -0.00000 -0.00000 2.65333 R34 2.03616 0.00000 0.00000 0.00000 0.00000 2.03616 R35 2.77325 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2.25339 A8 1.95723 0.00000 0.00000 -0.00000 -0.00000 1.95723 A9 2.01034 0.00000 0.00000 0.00000 0.00000 2.01034 A10 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A11 2.12192 0.00000 0.00000 -0.00000 -0.00000 2.12192 A12 1.92446 0.00000 0.00000 -0.00000 -0.00000 1.92446 A13 2.21970 0.00000 0.00000 0.00000 0.00000 2.21970 A14 2.13902 -0.00000 0.00000 -0.00000 -0.00000 2.13902 A15 1.92989 -0.00000 0.00000 0.00000 0.00000 1.92989 A16 1.87877 0.00000 0.00000 -0.00000 -0.00000 1.87877 A17 1.91740 -0.00000 0.00000 0.00000 0.00000 1.91740 A18 1.92798 0.00000 0.00000 -0.00000 -0.00000 1.92798 A19 1.88826 -0.00000 0.00000 0.00000 0.00000 1.88826 A20 1.92181 0.00000 0.00000 0.00000 0.00000 1.92181 A21 1.83125 -0.00000 0.00000 0.00000 0.00000 1.83125 A22 1.95281 0.00000 0.00000 0.00000 0.00000 1.95281 A23 1.95658 -0.00000 0.00000 -0.00000 -0.00000 1.95658 A24 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A25 1.94803 0.00000 0.00000 -0.00000 -0.00000 1.94803 A26 1.85764 -0.00000 0.00000 0.00000 0.00000 1.85764 A27 2.09242 0.00000 0.00000 -0.00000 -0.00000 2.09242 A28 2.12566 -0.00000 0.00000 -0.00000 -0.00000 2.12566 A29 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 A30 2.06487 -0.00000 0.00000 0.00000 0.00000 2.06487 A31 2.13967 0.00000 0.00000 -0.00000 -0.00000 2.13967 A32 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A33 2.06157 0.00000 0.00000 0.00000 0.00000 2.06157 A34 2.08879 0.00000 0.00000 0.00000 0.00000 2.08879 A35 2.13195 -0.00000 0.00000 -0.00000 -0.00000 2.13195 A36 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A37 2.05453 0.00000 0.00000 0.00000 0.00000 2.05453 A38 2.14004 0.00000 0.00000 0.00000 0.00000 2.14004 A39 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 A40 2.03362 -0.00000 0.00000 0.00000 0.00000 2.03362 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.16342 -0.00000 0.00000 -0.00000 -0.00000 2.16342 A43 2.22609 -0.00000 0.00000 -0.00000 -0.00000 2.22609 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01429 0.00000 0.00000 -0.00000 -0.00000 2.01429 A46 1.96825 -0.00000 0.00000 0.00000 0.00000 1.96825 A47 2.19335 -0.00000 0.00000 -0.00000 -0.00000 2.19335 A48 2.12024 0.00000 0.00000 -0.00000 -0.00000 2.12024 A49 1.95338 -0.00000 0.00000 -0.00000 -0.00000 1.95338 A50 2.10018 -0.00000 0.00000 0.00000 0.00000 2.10018 A51 2.22961 0.00000 0.00000 -0.00000 -0.00000 2.22961 A52 1.99306 -0.00000 0.00000 0.00000 0.00000 1.99306 A53 2.10157 0.00000 0.00000 0.00000 0.00000 2.10157 A54 2.18851 -0.00000 0.00000 -0.00000 -0.00000 2.18851 A55 2.12087 0.00000 0.00000 -0.00000 -0.00000 2.12087 A56 2.07865 0.00000 0.00000 0.00000 0.00000 2.07865 A57 2.08366 -0.00000 0.00000 0.00000 0.00000 2.08366 A58 2.10324 -0.00000 0.00000 -0.00000 -0.00000 2.10324 A59 2.10828 0.00000 0.00000 -0.00000 -0.00000 2.10828 A60 2.07165 0.00000 0.00000 0.00000 0.00000 2.07166 A61 2.08848 0.00000 0.00000 -0.00000 -0.00000 2.08848 A62 2.09983 -0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09488 0.00000 0.00000 -0.00000 -0.00000 2.09488 A64 2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A65 2.09150 -0.00000 0.00000 -0.00000 -0.00000 2.09150 A66 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A67 2.08761 0.00000 0.00000 -0.00000 -0.00000 2.08761 A68 2.09416 0.00000 0.00000 0.00000 0.00000 2.09416 A69 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A70 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A71 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A73 3.14200 -0.00000 0.00000 0.00000 0.00000 3.14200 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00594 -0.00000 0.00000 -0.00000 -0.00000 -0.00594 D2 3.08046 -0.00000 0.00000 -0.00000 -0.00000 3.08046 D3 0.00231 0.00000 0.00000 -0.00000 -0.00000 0.00231 D4 3.13792 0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.84931 0.00000 0.00000 -0.00000 -0.00000 -2.84931 D6 -0.76889 -0.00000 0.00000 -0.00000 -0.00000 -0.76889 D7 1.31659 0.00000 0.00000 0.00000 0.00000 1.31659 D8 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D9 3.13666 -0.00000 0.00000 -0.00000 -0.00000 3.13666 D10 -0.01124 -0.00000 0.00000 -0.00000 -0.00000 -0.01124 D11 3.13337 -0.00000 0.00000 -0.00000 -0.00000 3.13337 D12 -0.01275 -0.00000 0.00000 0.00000 0.00000 -0.01275 D13 -3.04142 -0.00000 0.00000 -0.00000 -0.00000 -3.04142 D14 0.00595 0.00000 0.00000 -0.00000 -0.00000 0.00595 D15 -3.12773 0.00000 0.00000 0.00000 0.00000 -3.12773 D16 0.01589 0.00000 0.00000 -0.00000 -0.00000 0.01589 D17 -3.12856 0.00000 0.00000 0.00000 0.00000 -3.12856 D18 3.03232 0.00000 0.00000 0.00000 0.00000 3.03233 D19 -0.11212 0.00000 0.00000 0.00000 0.00000 -0.11212 D20 1.76021 0.00000 0.00000 0.00000 0.00000 1.76021 D21 -0.34729 0.00000 0.00000 0.00000 0.00000 -0.34728 D22 -2.43999 -0.00000 0.00000 0.00000 0.00000 -2.43999 D23 -1.24429 0.00000 0.00000 0.00000 0.00000 -1.24429 D24 2.93140 0.00000 0.00000 0.00000 0.00000 2.93140 D25 0.83869 -0.00000 0.00000 0.00000 0.00000 0.83870 D26 0.00804 0.00000 0.00000 0.00000 0.00000 0.00804 D27 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D45 0.10710 0.00000 0.00000 0.00000 0.00000 0.10711 D46 -3.02570 0.00000 0.00000 0.00000 0.00000 -3.02570 D47 -1.94156 0.00000 0.00000 0.00000 0.00000 -1.94156 D48 1.20882 0.00000 0.00000 0.00000 0.00000 1.20882 D49 2.24751 0.00000 0.00000 0.00000 0.00000 2.24751 D50 -0.88530 0.00000 0.00000 0.00000 0.00000 -0.88530 D51 -3.08673 0.00000 0.00000 0.00000 0.00000 -3.08673 D52 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D53 -0.02846 0.00000 0.00000 -0.00000 -0.00000 -0.02846 D54 3.05321 -0.00000 0.00000 -0.00000 -0.00000 3.05321 D55 0.03888 -0.00000 0.00000 -0.00000 -0.00000 0.03888 D56 3.13427 -0.00000 0.00000 -0.00000 -0.00000 3.13427 D57 -3.01772 0.00000 0.00000 -0.00000 -0.00000 -3.01772 D58 0.07767 -0.00000 0.00000 -0.00000 -0.00000 0.07767 D59 3.13592 -0.00000 0.00000 -0.00000 -0.00000 3.13592 D60 -0.05089 0.00000 0.00000 0.00000 0.00000 -0.05089 D61 0.05206 0.00000 0.00000 0.00000 0.00000 0.05206 D62 -3.13475 0.00000 0.00000 0.00000 0.00000 -3.13475 D63 -3.10158 -0.00000 0.00000 -0.00000 -0.00000 -3.10158 D64 0.08206 -0.00000 0.00000 -0.00000 -0.00000 0.08206 D65 0.08592 -0.00000 0.00000 -0.00000 -0.00000 0.08592 D66 -3.01363 -0.00000 0.00000 -0.00000 -0.00000 -3.01363 D67 -0.03782 0.00000 0.00000 0.00000 0.00000 -0.03782 D68 3.05958 0.00000 0.00000 0.00000 0.00000 3.05958 D69 3.05048 -0.00000 0.00000 0.00000 0.00000 3.05048 D70 -0.04363 0.00000 0.00000 0.00000 0.00000 -0.04363 D71 0.08518 0.00000 0.00000 -0.00000 -0.00000 0.08518 D72 -3.11610 0.00000 0.00000 -0.00000 -0.00000 -3.11610 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01683 0.00000 0.00000 -0.00000 -0.00000 0.01683 D75 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00174 D76 3.13365 -0.00000 0.00000 -0.00000 -0.00000 3.13365 D77 -3.13333 0.00000 0.00000 0.00000 0.00000 -3.13332 D78 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D79 -3.08873 0.00000 0.00000 0.00003 0.00003 -3.08870 D80 0.05392 0.00000 0.00000 0.00003 0.00003 0.05394 D81 0.06310 0.00000 0.00000 0.00003 0.00003 0.06313 D82 -3.07744 0.00000 0.00000 0.00003 0.00003 -3.07741 D83 -3.13849 -0.00000 0.00000 -0.00000 -0.00000 -3.13849 D84 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D85 0.00205 -0.00000 0.00000 0.00000 0.00000 0.00205 D86 -3.13503 0.00000 0.00000 0.00000 0.00000 -3.13503 D87 3.13865 -0.00000 0.00000 0.00000 0.00000 3.13865 D88 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D89 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D90 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D91 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D94 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D97 3.13939 -0.00000 0.00000 -0.00000 -0.00000 3.13939 D98 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D106 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 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=-1.526003D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232977 5.345029 7.761930 2 9 0 -0.190503 7.364970 1.404111 3 9 0 2.984927 10.101590 4.850510 4 8 0 2.750444 5.900376 5.089307 5 1 0 1.807505 5.708607 5.015874 6 7 0 4.881588 6.221700 1.538583 7 7 0 4.823730 8.230821 2.567280 8 7 0 4.701905 7.230219 3.467406 9 7 0 1.897486 7.717779 8.766771 10 7 0 -0.126114 9.166917 15.928874 11 6 0 4.932431 7.573712 1.431014 12 6 0 4.726894 6.044473 2.835258 13 6 0 4.432864 7.515260 4.852071 14 6 0 2.936207 7.293471 5.171723 15 6 0 2.054725 8.057734 4.143422 16 6 0 1.276309 7.346440 3.231453 17 6 0 0.556285 8.057455 2.289042 18 6 0 0.540337 9.448897 2.264291 19 6 0 1.343771 10.158570 3.141663 20 6 0 2.091777 9.443503 4.033641 21 6 0 2.580963 7.822246 6.499323 22 6 0 2.227445 7.106036 7.620354 23 6 0 1.797221 5.503446 9.373218 24 6 0 1.660096 6.849270 9.749258 25 6 0 1.279788 7.324117 11.084756 26 6 0 1.086486 6.437883 12.147354 27 6 0 0.724818 6.907750 13.396099 28 6 0 0.552451 8.280025 13.595322 29 6 0 0.745390 9.175290 12.538745 30 6 0 1.106490 8.695442 11.294962 31 6 0 0.178051 8.769361 14.883571 32 1 0 5.059819 8.087025 0.492434 33 1 0 4.632977 5.108144 3.356889 34 1 0 1.257844 6.267795 3.199753 35 1 0 -0.142534 9.934038 1.572885 36 1 0 2.587619 8.896363 6.618275 37 1 0 1.651074 4.629206 9.985855 38 1 0 1.220123 5.374662 12.011976 39 1 0 0.576800 6.220016 14.215287 40 1 0 0.611290 10.235029 12.697882 41 1 0 1.257287 9.376954 10.471277 42 1 0 4.710498 8.546187 5.035055 43 1 0 5.017461 6.852200 5.486247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097554 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802506 4.447516 4.551040 0.965040 0.000000 6 N 6.820098 5.201082 5.442401 4.153633 4.669561 7 N 6.482606 5.219692 3.477659 4.011248 4.631932 8 N 5.300234 5.311403 3.620188 2.864829 3.618095 9 N 2.598499 7.661131 4.711920 4.189777 4.256066 10 N 9.320468 14.636253 11.544797 11.680800 11.610011 11 C 7.234263 5.127255 4.677167 4.576486 5.108326 12 C 5.566052 5.288921 4.853441 3.001309 3.659334 13 C 4.244606 5.769448 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407840 1.951935 15 C 4.525941 3.608988 2.354272 2.456200 2.518072 16 C 5.044411 2.343300 3.623751 2.777732 2.479682 17 C 6.334118 1.349196 4.078959 4.160386 3.810282 18 C 7.066173 2.369977 3.618088 5.045523 4.813179 19 C 6.731102 3.630053 2.369978 4.889199 4.850761 20 C 5.542343 4.055062 1.377704 3.755267 3.872343 21 C 2.802119 5.818187 2.842038 2.389656 2.695613 22 C 1.766697 6.674968 4.149598 2.851902 2.985377 23 C 1.676672 8.421578 6.558084 4.406595 4.362183 24 C 2.557422 8.563418 6.027479 4.878976 4.871116 25 C 3.983282 9.791747 7.034749 6.335241 6.302356 26 C 4.662694 10.858520 8.382766 7.271430 7.204840 27 C 6.038253 12.035557 9.398713 8.609342 8.534538 28 C 6.742910 12.248058 9.257796 9.101989 9.044019 29 C 6.300935 11.319595 8.061174 8.380897 8.351022 30 C 4.997654 10.063859 6.858334 7.001795 6.988529 31 C 8.164958 13.557433 10.503128 10.525013 10.459196 32 H 8.267717 5.377583 5.230341 5.589802 6.057716 33 H 5.022001 5.672086 5.466395 2.678214 3.331078 34 H 4.755611 2.554570 4.517278 2.435830 1.978159 35 H 8.062651 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103329 2.176102 3.367520 3.652130 37 H 2.407667 9.193592 7.622200 5.176937 5.088251 38 H 4.369170 10.884760 8.760422 7.109262 7.028655 39 H 6.719698 12.885104 10.419441 9.386715 9.295450 40 H 7.134815 11.680298 8.199586 9.014189 8.996258 41 H 4.954690 9.399876 5.924767 6.578884 6.597040 42 H 4.880713 6.212796 2.330436 3.293185 4.059507 43 H 3.899185 6.636991 3.885086 2.490561 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961772 6.874577 6.015459 0.000000 10 N 15.518758 14.279686 13.503657 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781471 14.308883 13 C 3.585227 2.425917 1.439071 4.668408 12.091643 14 C 4.258276 3.350298 2.454870 3.766078 11.340366 15 C 4.259972 3.190858 2.854705 4.638496 12.036745 16 C 4.138706 3.715838 3.435679 5.582428 12.903698 17 C 4.758302 4.280019 4.388511 6.623834 13.701883 18 C 5.457831 4.463515 4.867101 6.864465 13.683731 19 C 5.530367 4.019483 4.467484 6.156777 12.909559 20 C 4.938459 3.329321 3.468720 5.041666 12.103393 21 C 5.697680 4.545096 3.747187 2.370522 9.902163 22 C 6.694361 5.791321 4.835841 1.340661 8.877948 23 C 8.450486 7.932157 6.804230 2.298064 7.752217 24 C 8.842344 7.968568 6.989949 1.332645 6.837374 25 C 10.262442 9.269792 8.351271 2.430962 5.370098 26 C 11.269230 10.438364 9.436129 3.704618 4.818498 27 C 12.583723 11.653966 10.700474 4.843756 3.498982 28 C 12.974710 11.826410 10.995215 5.043823 2.586985 29 C 12.117566 10.814574 10.085956 4.204694 3.500366 30 C 10.749776 9.497693 8.737535 2.823694 4.818168 31 C 14.377154 13.174346 12.375905 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865740 16.320041 33 H 2.146638 3.226606 2.126069 6.599994 14.041986 34 H 3.986619 4.119349 3.586008 5.788202 13.128243 35 H 6.246954 5.343552 5.862460 7.799070 14.376480 36 H 6.182183 4.674794 4.144179 2.545855 9.701793 37 H 9.183064 8.835872 7.652648 3.329589 7.685616 38 H 11.127253 10.504567 9.411460 4.059603 5.615660 39 H 13.387682 12.560089 11.556554 5.802916 3.480617 40 H 12.604452 11.153053 10.533930 4.841950 3.481944 41 H 10.143185 8.746788 8.094941 2.463343 5.634117 42 H 4.202122 2.490420 2.046795 4.746051 11.935385 43 H 4.000006 3.233960 2.078026 4.609263 11.868561 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249276 3.197754 1.546399 0.000000 15 C 3.984046 3.592354 2.540080 1.555157 0.000000 16 C 4.081723 3.709262 3.552287 2.553961 1.394116 17 C 4.485630 4.663092 4.678778 3.815436 2.384124 18 C 4.847800 5.426175 5.058392 4.340417 2.785649 19 C 4.741971 5.335279 4.410791 3.855618 2.433616 20 C 4.282418 4.464681 3.141439 2.575060 1.390604 21 C 5.592756 4.603354 2.497442 1.472522 2.425417 22 C 6.770790 5.501937 3.562967 2.556026 3.608964 23 C 8.786019 7.184749 5.606673 4.706807 5.825930 24 C 8.968064 7.606336 5.666942 4.772798 5.748175 25 C 10.324671 9.031847 6.987474 6.140734 7.022880 26 C 11.442086 10.006122 8.098157 7.267249 8.223401 27 C 12.700817 11.326660 9.333761 8.525220 9.418235 28 C 12.948108 11.755963 9.596193 8.809801 9.573122 29 C 11.978232 10.945870 8.685513 7.912896 8.569991 30 C 10.639246 9.576093 7.346321 6.542739 7.242261 31 C 14.317995 13.163542 10.968464 10.203218 10.926075 32 H 1.077335 3.125969 4.441443 5.199539 4.728759 33 H 3.142880 1.075933 2.840743 3.308823 3.995760 34 H 4.282108 3.495288 3.790393 2.785244 2.174722 35 H 5.598798 6.358745 6.126811 5.422442 3.867315 36 H 5.844247 5.198172 2.903765 2.187073 2.666865 37 H 9.624070 7.911681 6.513326 5.650287 6.786145 38 H 11.426890 9.846738 8.134378 7.308613 8.355213 39 H 13.573564 12.114420 10.208659 9.407718 10.344271 40 H 12.357069 11.479125 9.141024 8.408392 8.944434 41 H 9.923946 9.025098 6.717565 5.936745 6.512910 42 H 3.739528 3.331359 1.083224 2.176254 2.843717 43 H 4.119796 2.786503 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550702 4.677725 4.974500 4.273516 2.991215 22 C 4.497211 5.667528 6.084633 5.491587 4.283302 23 C 6.433448 7.632066 8.226979 7.791539 6.642432 24 C 6.547996 7.637600 8.002291 7.396746 6.291636 25 C 7.853336 8.855836 9.102862 8.433917 7.407385 26 C 8.964084 10.004521 10.345986 9.747419 8.710723 27 C 10.189044 11.167674 11.419660 10.775175 9.795624 28 C 10.430980 11.308472 11.391167 10.650546 9.754433 29 C 9.500119 10.312213 10.280142 9.467316 8.615190 30 C 8.177335 9.045239 9.079716 8.286937 7.365946 31 C 11.789942 12.620302 12.642755 11.881129 11.038016 32 H 4.729232 4.848762 5.041815 5.011858 4.815543 33 H 4.036449 5.143749 6.065115 6.030920 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948716 4.855136 4.842916 3.902199 2.688039 37 H 7.290114 8.496611 9.169827 8.804049 7.668151 38 H 8.999370 10.108092 10.586731 10.078866 8.998283 39 H 11.063578 12.066977 12.379553 11.778184 10.786656 40 H 9.919651 10.634322 10.463406 9.584555 8.825385 41 H 7.519202 8.317539 8.238557 7.371679 6.491838 42 H 4.060299 5.003692 5.087462 4.185638 2.943757 43 H 4.395974 5.619329 6.096596 5.470389 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792431 3.598290 2.551851 1.467538 0.000000 26 C 6.004180 4.716136 3.012332 2.499826 1.397100 27 C 7.200493 5.971301 4.393824 3.765317 2.413226 28 C 7.394433 6.315386 5.204326 4.250429 2.783114 29 C 6.455593 5.537948 4.960781 3.745437 2.413816 30 C 5.092612 4.157582 3.789333 2.470633 1.398124 31 C 8.773063 7.727935 6.606959 5.678413 4.211122 32 H 6.503656 7.732524 9.807535 9.938760 11.272442 33 H 4.631630 5.287276 6.662881 7.261675 8.710588 34 H 3.879965 4.602661 6.243943 6.587559 7.955475 35 H 6.012229 7.084228 9.178126 8.922912 9.965460 36 H 1.080704 2.083065 4.441432 3.854081 4.912416 37 H 4.818310 3.473108 1.077488 2.232654 2.933936 38 H 6.183195 4.826872 2.704196 2.736410 2.159553 39 H 8.131416 6.855859 5.044654 4.638417 3.393148 40 H 6.937093 6.179307 5.903194 4.610611 3.394477 41 H 4.466056 3.771742 4.062183 2.659465 2.142663 42 H 2.683857 3.863077 6.046909 5.865849 7.061311 43 H 2.811376 3.521795 5.224713 5.426340 6.748052 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423534 13.663363 13.857824 12.841816 11.519270 33 H 9.571733 10.922363 11.468959 10.768542 9.397755 34 H 8.950858 10.230305 10.611999 9.794535 8.452738 35 H 11.205043 12.235159 12.155566 11.027883 9.879927 36 H 6.234439 7.305033 7.293900 6.206736 4.909736 37 H 2.874395 4.204697 5.250115 5.291917 4.306344 38 H 1.080104 2.124025 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256101 9.406231 9.520419 8.510183 7.224789 43 H 7.745615 8.999757 9.366541 8.566509 7.241160 31 32 33 34 35 31 C 0.000000 32 H 15.211905 0.000000 33 H 12.888571 4.154640 0.000000 34 H 11.997308 5.009410 3.572254 0.000000 35 H 13.365389 5.625239 7.019788 4.248423 0.000000 36 H 8.610300 6.655278 5.400993 4.512645 5.829792 37 H 6.580144 10.663072 7.284526 6.992195 10.106253 38 H 4.566832 12.441866 9.307477 8.857448 11.472549 39 H 2.665477 14.556781 11.644468 11.036671 13.196278 40 H 2.667042 13.167243 11.389164 10.313653 11.154569 41 H 4.582822 10.756415 8.957262 7.908346 9.025033 42 H 10.843715 4.579111 3.826537 4.525508 6.120840 43 H 10.742676 5.144391 2.779159 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585168 2.201497 0.000000 39 H 8.301857 4.644656 2.446031 0.000000 40 H 6.531425 6.313595 4.946141 4.292323 0.000000 41 H 4.104433 4.788718 4.288762 4.944385 2.472119 42 H 2.671296 7.015215 8.421325 10.333208 8.852943 43 H 3.371086 6.043239 7.693376 9.814034 9.103051 41 42 43 41 H 0.000000 42 H 6.493639 0.000000 43 H 6.735266 1.779717 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): 0.3356622 0.0584122 0.0556087 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 2821.9891005263 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 = 2821.9539104037 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= -0.000026 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2680. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1892 43. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 103. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 3450 2674. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.34D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001215 -0.000000259 -0.000000564 2 9 -0.000001742 0.000002887 0.000000627 3 9 0.000001055 0.000000003 0.000000409 4 8 -0.000001625 0.000000079 -0.000000589 5 1 -0.000001764 0.000000693 -0.000000360 6 7 -0.000002457 -0.000000419 -0.000001132 7 7 -0.000000857 -0.000000651 -0.000000613 8 7 -0.000001225 -0.000000775 -0.000000817 9 7 0.000000615 -0.000000291 0.000000104 10 7 0.000003634 -0.000000761 0.000001052 11 6 -0.000001580 -0.000000433 -0.000000805 12 6 -0.000002172 -0.000000641 -0.000001133 13 6 -0.000000647 -0.000000960 -0.000000686 14 6 -0.000000696 -0.000000040 -0.000000320 15 6 -0.000000490 0.000000708 0.000000163 16 6 -0.000001206 0.000001494 0.000000213 17 6 -0.000001038 0.000002200 0.000000578 18 6 -0.000000149 0.000002193 0.000000930 19 6 0.000000546 0.000001520 0.000000845 20 6 0.000000345 0.000000715 0.000000477 21 6 0.000000030 -0.000000162 -0.000000053 22 6 -0.000000108 -0.000000227 -0.000000123 23 6 -0.000000616 -0.000000376 -0.000000429 24 6 0.000000351 -0.000000378 -0.000000049 25 6 0.000001033 -0.000000465 0.000000188 26 6 0.000000772 -0.000000609 0.000000023 27 6 0.000001429 -0.000000688 0.000000249 28 6 0.000002381 -0.000000619 0.000000654 29 6 0.000002669 -0.000000476 0.000000802 30 6 0.000001994 -0.000000402 0.000000574 31 6 0.000003076 -0.000000696 0.000000874 32 1 -0.000001540 -0.000000279 -0.000000714 33 1 -0.000002631 -0.000000715 -0.000001331 34 1 -0.000001929 0.000001509 -0.000000064 35 1 -0.000000024 0.000002812 0.000001258 36 1 0.000000757 -0.000000205 0.000000202 37 1 -0.000001019 -0.000000431 -0.000000593 38 1 0.000000037 -0.000000656 -0.000000275 39 1 0.000001228 -0.000000790 0.000000116 40 1 0.000003393 -0.000000430 0.000001108 41 1 0.000002195 -0.000000300 0.000000711 42 1 0.000000078 -0.000001184 -0.000000500 43 1 -0.000000888 -0.000001493 -0.000001007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003634 RMS 0.000001160 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 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 DE= -2.50D-11 DEPred=-1.53D-12 R= 1.64D+01 Trust test= 1.64D+01 RLast= 5.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00089 0.00346 0.00512 0.00618 0.00961 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01973 0.02088 0.02119 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02326 0.02383 0.02478 0.02504 0.02517 Eigenvalues --- 0.02724 0.02939 0.03939 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07141 0.07338 Eigenvalues --- 0.07947 0.08365 0.09125 0.11870 0.12707 Eigenvalues --- 0.14211 0.15808 0.15870 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16099 Eigenvalues --- 0.16142 0.16756 0.20178 0.21427 0.22088 Eigenvalues --- 0.22718 0.23006 0.23188 0.23739 0.23818 Eigenvalues --- 0.24025 0.24399 0.24804 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33117 0.34248 0.34730 Eigenvalues --- 0.34949 0.35365 0.35519 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38014 0.40979 Eigenvalues --- 0.41089 0.41391 0.42084 0.42497 0.42970 Eigenvalues --- 0.44026 0.45216 0.45580 0.46210 0.46382 Eigenvalues --- 0.46631 0.47178 0.47474 0.47844 0.49753 Eigenvalues --- 0.50297 0.52079 0.52447 0.52611 0.53458 Eigenvalues --- 0.53977 0.54752 0.55082 0.57035 0.57640 Eigenvalues --- 0.60902 0.67164 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-2.86230925D-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= 8.93653451D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002775 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 3.33857 -0.00000 0.00000 -0.00000 -0.00000 3.33857 R2 3.16845 -0.00000 0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 0.00000 0.00000 -0.00000 -0.00000 2.54961 R4 2.60348 0.00000 0.00000 0.00000 0.00000 2.60348 R5 1.82366 0.00000 0.00000 -0.00000 -0.00000 1.82366 R6 2.66043 0.00000 0.00000 -0.00000 -0.00000 2.66043 R7 2.56481 -0.00000 0.00000 0.00000 0.00000 2.56481 R8 2.49036 0.00000 0.00000 -0.00000 -0.00000 2.49036 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48893 -0.00000 0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 0.00000 0.00000 0.00000 0.00000 2.53972 R12 2.71945 -0.00000 0.00000 -0.00000 -0.00000 2.71945 R13 2.53348 -0.00000 0.00000 -0.00000 -0.00000 2.53348 R14 2.51833 -0.00000 0.00000 0.00000 0.00000 2.51833 R15 2.19015 -0.00000 0.00000 0.00000 0.00000 2.19015 R16 2.03587 -0.00000 0.00000 -0.00000 -0.00000 2.03587 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92227 0.00000 0.00000 -0.00000 -0.00000 2.92227 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05588 0.00000 0.00000 -0.00000 -0.00000 2.05588 R21 2.93882 -0.00000 0.00000 -0.00000 -0.00000 2.93882 R22 2.78266 0.00000 0.00000 0.00000 0.00000 2.78266 R23 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R24 2.62786 0.00000 0.00000 0.00000 0.00000 2.62786 R25 2.61310 0.00000 0.00000 -0.00000 -0.00000 2.61310 R26 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R27 2.63003 -0.00000 0.00000 0.00000 0.00000 2.63003 R28 2.61775 0.00000 0.00000 -0.00000 -0.00000 2.61775 R29 2.05252 -0.00000 0.00000 -0.00000 -0.00000 2.05252 R30 2.58171 0.00000 0.00000 0.00000 0.00000 2.58171 R31 2.60113 -0.00000 0.00000 0.00000 0.00000 2.60113 R32 2.04223 -0.00000 0.00000 0.00000 0.00000 2.04223 R33 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R34 2.03616 -0.00000 0.00000 -0.00000 -0.00000 2.03616 R35 2.77325 0.00000 0.00000 0.00000 0.00000 2.77325 R36 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R37 2.64207 0.00000 0.00000 0.00000 0.00000 2.64207 R38 2.61230 0.00000 0.00000 -0.00000 -0.00000 2.61230 R39 2.04110 -0.00000 0.00000 -0.00000 -0.00000 2.04110 R40 2.64058 0.00000 0.00000 -0.00000 -0.00000 2.64058 R41 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R42 2.64229 0.00000 0.00000 0.00000 0.00000 2.64229 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61004 0.00000 0.00000 -0.00000 -0.00000 2.61004 R45 2.04086 0.00000 0.00000 -0.00000 -0.00000 2.04086 R46 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 A1 1.55281 -0.00000 0.00000 0.00000 0.00000 1.55281 A2 1.90712 0.00000 0.00000 0.00000 0.00000 1.90712 A3 1.78887 -0.00000 0.00000 -0.00000 -0.00000 1.78887 A4 1.78510 0.00000 0.00000 0.00000 0.00000 1.78510 A5 1.91589 -0.00000 0.00000 -0.00000 -0.00000 1.91589 A6 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A7 2.25339 0.00000 0.00000 0.00000 0.00000 2.25339 A8 1.95723 -0.00000 0.00000 0.00000 0.00000 1.95723 A9 2.01034 -0.00000 0.00000 -0.00000 -0.00000 2.01034 A10 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 -0.00000 0.00000 0.00000 0.00000 2.12192 A12 1.92446 0.00000 0.00000 0.00000 0.00000 1.92446 A13 2.21970 -0.00000 0.00000 -0.00000 -0.00000 2.21970 A14 2.13902 -0.00000 0.00000 0.00000 0.00000 2.13902 A15 1.92989 0.00000 0.00000 -0.00000 -0.00000 1.92989 A16 1.87877 -0.00000 0.00000 0.00000 0.00000 1.87877 A17 1.91740 0.00000 0.00000 -0.00000 -0.00000 1.91740 A18 1.92798 -0.00000 0.00000 0.00000 0.00000 1.92798 A19 1.88826 0.00000 0.00000 -0.00000 -0.00000 1.88826 A20 1.92181 -0.00000 0.00000 -0.00000 -0.00000 1.92181 A21 1.83125 0.00000 0.00000 -0.00000 -0.00000 1.83125 A22 1.95281 -0.00000 0.00000 -0.00000 -0.00000 1.95281 A23 1.95658 -0.00000 0.00000 0.00000 0.00000 1.95658 A24 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A25 1.94803 0.00000 0.00000 0.00000 0.00000 1.94803 A26 1.85764 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0.00000 0.00000 0.00000 0.00000 2.09488 A64 2.09907 -0.00000 0.00000 -0.00000 -0.00000 2.09907 A65 2.09150 0.00000 0.00000 0.00000 0.00000 2.09150 A66 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A67 2.08761 0.00000 0.00000 0.00000 0.00000 2.08761 A68 2.09416 0.00000 0.00000 -0.00000 -0.00000 2.09416 A69 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A70 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A71 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A73 3.14200 0.00000 0.00000 -0.00000 -0.00000 3.14200 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00594 0.00000 0.00000 0.00000 0.00000 -0.00594 D2 3.08046 0.00000 0.00000 0.00000 0.00000 3.08046 D3 0.00231 -0.00000 0.00000 0.00000 0.00000 0.00231 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13792 D5 -2.84931 -0.00000 0.00000 -0.00000 -0.00000 -2.84932 D6 -0.76889 0.00000 0.00000 0.00000 0.00000 -0.76889 D7 1.31659 -0.00000 0.00000 -0.00000 -0.00000 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0.00804 -0.00000 0.00000 -0.00000 -0.00000 0.00804 D27 -3.08098 -0.00000 0.00000 -0.00000 -0.00000 -3.08098 D28 -0.00635 0.00000 0.00000 0.00000 0.00000 -0.00634 D29 -3.13879 0.00000 0.00000 -0.00000 -0.00000 -3.13879 D30 1.21141 0.00000 0.00000 0.00000 0.00000 1.21141 D31 -0.89141 0.00000 0.00000 0.00000 0.00000 -0.89141 D32 -2.94889 0.00000 0.00000 0.00000 0.00000 -2.94889 D33 -2.99383 -0.00000 0.00000 0.00000 0.00000 -2.99383 D34 1.18653 0.00000 0.00000 0.00000 0.00000 1.18653 D35 -0.87095 -0.00000 0.00000 0.00000 0.00000 -0.87095 D36 -0.88908 -0.00000 0.00000 0.00000 0.00000 -0.88908 D37 -2.99190 0.00000 0.00000 0.00000 0.00000 -2.99190 D38 1.23380 -0.00000 0.00000 0.00000 0.00000 1.23380 D39 -0.06905 -0.00000 0.00000 0.00000 0.00000 -0.06905 D40 -3.12420 -0.00000 0.00000 0.00000 0.00000 -3.12420 D41 1.95869 -0.00000 0.00000 0.00000 0.00000 1.95869 D42 -1.09646 -0.00000 0.00000 0.00000 0.00000 -1.09646 D43 -2.21183 0.00000 0.00000 0.00000 0.00000 -2.21183 D44 1.01621 0.00000 0.00000 0.00000 0.00000 1.01622 D45 0.10711 -0.00000 0.00000 -0.00000 -0.00000 0.10710 D46 -3.02570 -0.00000 0.00000 -0.00000 -0.00000 -3.02570 D47 -1.94156 -0.00000 0.00000 -0.00000 -0.00000 -1.94156 D48 1.20882 -0.00000 0.00000 -0.00000 -0.00000 1.20882 D49 2.24751 -0.00000 0.00000 -0.00000 -0.00000 2.24751 D50 -0.88530 -0.00000 0.00000 -0.00000 -0.00000 -0.88530 D51 -3.08673 -0.00000 0.00000 -0.00000 -0.00000 -3.08673 D52 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D53 -0.02846 -0.00000 0.00000 0.00000 0.00000 -0.02846 D54 3.05321 0.00000 0.00000 0.00000 0.00000 3.05321 D55 0.03888 0.00000 0.00000 0.00000 0.00000 0.03888 D56 3.13427 0.00000 0.00000 0.00000 0.00000 3.13427 D57 -3.01772 -0.00000 0.00000 0.00000 0.00000 -3.01772 D58 0.07767 0.00000 0.00000 0.00000 0.00000 0.07767 D59 3.13592 0.00000 0.00000 0.00000 0.00000 3.13592 D60 -0.05089 -0.00000 0.00000 -0.00000 -0.00000 -0.05089 D61 0.05206 -0.00000 0.00000 0.00000 0.00000 0.05206 D62 -3.13475 -0.00000 0.00000 -0.00000 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0.05390 D81 0.06313 -0.00000 0.00000 -0.00005 -0.00005 0.06308 D82 -3.07741 -0.00000 0.00000 -0.00005 -0.00005 -3.07746 D83 -3.13849 0.00000 0.00000 0.00000 0.00000 -3.13849 D84 0.00762 -0.00000 0.00000 -0.00000 -0.00000 0.00762 D85 0.00205 0.00000 0.00000 -0.00000 -0.00000 0.00205 D86 -3.13503 -0.00000 0.00000 -0.00000 -0.00000 -3.13503 D87 3.13865 0.00000 0.00000 -0.00000 -0.00000 3.13865 D88 -0.00152 -0.00000 0.00000 -0.00000 -0.00000 -0.00152 D89 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D90 3.14110 -0.00000 0.00000 0.00000 0.00000 3.14110 D91 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13655 0.00000 0.00000 0.00000 0.00000 3.13655 D94 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00379 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14090 0.00000 0.00000 -0.00000 -0.00000 3.14090 D97 3.13939 0.00000 0.00000 0.00000 0.00000 3.13939 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00193 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D106 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 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=-3.993624D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232995 5.345030 7.761933 2 9 0 -0.190509 7.364949 1.404122 3 9 0 2.984917 10.101591 4.850506 4 8 0 2.750458 5.900376 5.089309 5 1 0 1.807519 5.708602 5.015879 6 7 0 4.881589 6.221710 1.538579 7 7 0 4.823722 8.230832 2.567275 8 7 0 4.701907 7.230229 3.467402 9 7 0 1.897490 7.717778 8.766771 10 7 0 -0.126126 9.166921 15.928868 11 6 0 4.932423 7.573723 1.431009 12 6 0 4.726901 6.044483 2.835254 13 6 0 4.432868 7.515269 4.852067 14 6 0 2.936213 7.293472 5.171724 15 6 0 2.054723 8.057729 4.143424 16 6 0 1.276309 7.346429 3.231459 17 6 0 0.556277 8.057440 2.289049 18 6 0 0.540321 9.448882 2.264297 19 6 0 1.343755 10.158560 3.141665 20 6 0 2.091768 9.443498 4.033641 21 6 0 2.580969 7.822247 6.499324 22 6 0 2.227453 7.106035 7.620356 23 6 0 1.797235 5.503446 9.373220 24 6 0 1.660102 6.849269 9.749259 25 6 0 1.279790 7.324116 11.084756 26 6 0 1.086439 6.437879 12.147342 27 6 0 0.724767 6.907747 13.396086 28 6 0 0.552446 8.280027 13.595320 29 6 0 0.745435 9.175295 12.538754 30 6 0 1.106538 8.695446 11.294972 31 6 0 0.178042 8.769364 14.883567 32 1 0 5.059805 8.087036 0.492429 33 1 0 4.632992 5.108153 3.356887 34 1 0 1.257849 6.267784 3.199760 35 1 0 -0.142555 9.934018 1.572893 36 1 0 2.587619 8.896363 6.618275 37 1 0 1.651096 4.629205 9.985859 38 1 0 1.220036 5.374655 12.011956 39 1 0 0.576710 6.220010 14.215265 40 1 0 0.611371 10.235037 12.697899 41 1 0 1.257373 9.376961 10.471296 42 1 0 4.710497 8.546197 5.035051 43 1 0 5.017470 6.852212 5.486242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097549 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802504 4.447515 4.551040 0.965040 0.000000 6 N 6.820100 5.201082 5.442399 4.153633 4.669562 7 N 6.482607 5.219692 3.477656 4.011247 4.631931 8 N 5.300236 5.311404 3.620186 2.864829 3.618095 9 N 2.598499 7.661125 4.711920 4.189777 4.256063 10 N 9.320469 14.636239 11.544795 11.680800 11.610008 11 C 7.234264 5.127255 4.677164 4.576486 5.108326 12 C 5.566055 5.288922 4.853440 3.001310 3.659335 13 C 4.244608 5.769449 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407840 1.951935 15 C 4.525939 3.608988 2.354272 2.456200 2.518072 16 C 5.044408 2.343300 3.623751 2.777732 2.479681 17 C 6.334115 1.349196 4.078959 4.160386 3.810282 18 C 7.066170 2.369977 3.618087 5.045522 4.813179 19 C 6.731099 3.630053 2.369978 4.889199 4.850761 20 C 5.542342 4.055062 1.377705 3.755267 3.872343 21 C 2.802119 5.818186 2.842038 2.389656 2.695612 22 C 1.766696 6.674964 4.149599 2.851902 2.985375 23 C 1.676672 8.421571 6.558084 4.406595 4.362180 24 C 2.557422 8.563410 6.027480 4.878976 4.871113 25 C 3.983282 9.791737 7.034749 6.335241 6.302353 26 C 4.662694 10.858491 8.382769 7.271430 7.204829 27 C 6.038254 12.035529 9.398715 8.609341 8.534528 28 C 6.742911 12.248047 9.257795 9.101989 9.044016 29 C 6.300935 11.319602 8.061170 8.380897 8.351026 30 C 4.997655 10.063869 6.858330 7.001795 6.988535 31 C 8.164959 13.557420 10.503127 10.525013 10.459193 32 H 8.267717 5.377582 5.230338 5.589801 6.057715 33 H 5.022005 5.672088 5.466395 2.678216 3.331080 34 H 4.755608 2.554570 4.517278 2.435830 1.978158 35 H 8.062647 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103328 2.176103 3.367520 3.652130 37 H 2.407666 9.193585 7.622200 5.176936 5.088247 38 H 4.369171 10.884716 8.760428 7.109262 7.028638 39 H 6.719699 12.885064 10.419445 9.386714 9.295436 40 H 7.134816 11.680317 8.199579 9.014190 8.996267 41 H 4.954691 9.399905 5.924759 6.578885 6.597052 42 H 4.880715 6.212797 2.330436 3.293185 4.059507 43 H 3.899188 6.636991 3.885086 2.490560 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961773 6.874577 6.015461 0.000000 10 N 15.518760 14.279686 13.503659 7.582260 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781473 14.308886 13 C 3.585227 2.425917 1.439071 4.668411 12.091646 14 C 4.258275 3.350297 2.454870 3.766078 11.340365 15 C 4.259972 3.190856 2.854705 4.638494 12.036740 16 C 4.138706 3.715837 3.435680 5.582423 12.903690 17 C 4.758301 4.280018 4.388512 6.623829 13.701872 18 C 5.457830 4.463514 4.867101 6.864460 13.683719 19 C 5.530366 4.019481 4.467484 6.156774 12.909549 20 C 4.938458 3.329319 3.468719 5.041664 12.103387 21 C 5.697680 4.545095 3.747187 2.370522 9.902163 22 C 6.694362 5.791321 4.835842 1.340661 8.877948 23 C 8.450488 7.932159 6.804233 2.298064 7.752218 24 C 8.842346 7.968569 6.989952 1.332645 6.837375 25 C 10.262444 9.269793 8.351274 2.430962 5.370098 26 C 11.269239 10.438374 9.436142 3.704619 4.818498 27 C 12.583731 11.653975 10.700486 4.843757 3.498982 28 C 12.974712 11.826410 10.995217 5.043822 2.586985 29 C 12.117562 10.814566 10.085950 4.204693 3.500366 30 C 10.749772 9.497685 8.737527 2.823692 4.818168 31 C 14.377155 13.174346 12.375908 6.440304 1.158976 32 H 2.146073 2.093179 3.116517 8.865739 16.320040 33 H 2.146638 3.226606 2.126069 6.599997 14.041991 34 H 3.986620 4.119349 3.586009 5.788198 13.128236 35 H 6.246954 5.343551 5.862461 7.799064 14.376465 36 H 6.182183 4.674793 4.144178 2.545855 9.701792 37 H 9.183066 8.835873 7.652650 3.329590 7.685620 38 H 11.127269 10.504585 9.411481 4.059605 5.615660 39 H 13.387694 12.560103 11.556571 5.802917 3.480617 40 H 12.604443 11.153039 10.533917 4.841948 3.481945 41 H 10.143175 8.746771 8.094924 2.463340 5.634117 42 H 4.202122 2.490420 2.046795 4.746053 11.935388 43 H 4.000006 3.233961 2.078026 4.609268 11.868567 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513405 0.000000 14 C 4.249276 3.197754 1.546399 0.000000 15 C 3.984045 3.592354 2.540081 1.555157 0.000000 16 C 4.081722 3.709263 3.552287 2.553961 1.394116 17 C 4.485629 4.663093 4.678778 3.815436 2.384124 18 C 4.847798 5.426175 5.058393 4.340417 2.785649 19 C 4.741969 5.335279 4.410792 3.855618 2.433616 20 C 4.282415 4.464680 3.141439 2.575060 1.390604 21 C 5.592755 4.603355 2.497443 1.472522 2.425417 22 C 6.770790 5.501939 3.562969 2.556026 3.608962 23 C 8.786021 7.184752 5.606676 4.706807 5.825927 24 C 8.968065 7.606339 5.666946 4.772798 5.748172 25 C 10.324672 9.031850 6.987478 6.140734 7.022876 26 C 11.442094 10.006133 8.098172 7.267251 8.223392 27 C 12.700825 11.326671 9.333775 8.525221 9.418226 28 C 12.948108 11.755966 9.596197 8.809801 9.573117 29 C 11.978226 10.945866 8.685505 7.912894 8.569991 30 C 10.639239 9.576088 7.346313 6.542737 7.242263 31 C 14.317995 13.163545 10.968467 10.203217 10.926070 32 H 1.077335 3.125969 4.441443 5.199538 4.728757 33 H 3.142880 1.075933 2.840743 3.308824 3.995761 34 H 4.282108 3.495290 3.790393 2.785244 2.174722 35 H 5.598797 6.358745 6.126812 5.422442 3.867315 36 H 5.844246 5.198172 2.903766 2.187073 2.666865 37 H 9.624071 7.911683 6.513328 5.650286 6.786143 38 H 11.426905 9.846757 8.134404 7.308618 8.355201 39 H 13.573576 12.114435 10.208678 9.407720 10.344259 40 H 12.357058 11.479115 9.141009 8.408389 8.944438 41 H 9.923933 9.025086 6.717544 5.936741 6.512918 42 H 3.739528 3.331358 1.083224 2.176254 2.843718 43 H 4.119797 2.786502 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550701 4.677724 4.974498 4.273515 2.991214 22 C 4.497208 5.667524 6.084629 5.491585 4.283301 23 C 6.433443 7.632060 8.226973 7.791535 6.642429 24 C 6.547991 7.637594 8.002284 7.396741 6.291633 25 C 7.853330 8.855828 9.102854 8.433911 7.407382 26 C 8.964066 10.004498 10.345963 9.747404 8.710715 27 C 10.189028 11.167652 11.419637 10.775160 9.795616 28 C 10.430973 11.308462 11.391157 10.650538 9.754428 29 C 9.500122 10.312218 10.280146 9.467317 8.615189 30 C 8.177341 9.045246 9.079722 8.286941 7.365947 31 C 11.789934 12.620292 12.642743 11.881120 11.038011 32 H 4.729231 4.848761 5.041812 5.011855 4.815540 33 H 4.036451 5.143750 6.065116 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948715 4.855135 4.842915 3.902199 2.688039 37 H 7.290109 8.496605 9.169821 8.804045 7.668149 38 H 8.999344 10.108058 10.586699 10.078845 8.998272 39 H 11.063555 12.066946 12.379522 11.778164 10.786646 40 H 9.919661 10.634337 10.463419 9.584563 8.825387 41 H 7.519220 8.317562 8.238579 7.371693 6.491844 42 H 4.060300 5.003693 5.087463 4.185639 2.943758 43 H 4.395974 5.619329 6.096597 5.470390 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404084 0.000000 25 C 4.792430 3.598290 2.551851 1.467539 0.000000 26 C 6.004182 4.716137 3.012333 2.499826 1.397100 27 C 7.200495 5.971301 4.393825 3.765318 2.413226 28 C 7.394432 6.315386 5.204327 4.250430 2.783114 29 C 6.455590 5.537947 4.960783 3.745437 2.413816 30 C 5.092609 4.157581 3.789334 2.470634 1.398124 31 C 8.773062 7.727935 6.606960 5.678414 4.211122 32 H 6.503655 7.732524 9.807536 9.938760 11.272442 33 H 4.631632 5.287279 6.662886 7.261679 8.710592 34 H 3.879964 4.602659 6.243938 6.587554 7.955469 35 H 6.012227 7.084225 9.178119 8.922904 9.965450 36 H 1.080704 2.083065 4.441432 3.854082 4.912416 37 H 4.818310 3.473108 1.077488 2.232654 2.933938 38 H 6.183200 4.826875 2.704195 2.736411 2.159553 39 H 8.131418 6.855860 5.044655 4.638417 3.393148 40 H 6.937089 6.179305 5.903195 4.610612 3.394477 41 H 4.466051 3.771740 4.062184 2.659465 2.142663 42 H 2.683857 3.863078 6.046912 5.865853 7.061314 43 H 2.811377 3.521798 5.224718 5.426347 6.748059 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785012 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423540 13.663369 13.857824 12.841809 11.519263 33 H 9.571746 10.922375 11.468964 10.768539 9.397752 34 H 8.950840 10.230288 10.611992 9.794539 8.452745 35 H 11.205016 12.235132 12.155553 11.027888 9.879935 36 H 6.234442 7.305035 7.293898 6.206732 4.909732 37 H 2.874396 4.204699 5.250118 5.291921 4.306348 38 H 1.080104 2.124024 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256118 9.406246 9.520422 8.510173 7.224777 43 H 7.745639 8.999778 9.366548 8.566500 7.241149 31 32 33 34 35 31 C 0.000000 32 H 15.211904 0.000000 33 H 12.888576 4.154640 0.000000 34 H 11.997301 5.009410 3.572257 0.000000 35 H 13.365375 5.625237 7.019790 4.248423 0.000000 36 H 8.610298 6.655276 5.400994 4.512644 5.829790 37 H 6.580148 10.663072 7.284529 6.992190 10.106247 38 H 4.566832 12.441879 9.307498 8.857421 11.472510 39 H 2.665477 14.556791 11.644485 11.036647 13.196240 40 H 2.667042 13.167231 11.389156 10.313664 11.154586 41 H 4.582822 10.756402 8.957251 7.908364 9.025060 42 H 10.843718 4.579111 3.826537 4.525509 6.120841 43 H 10.742683 5.144391 2.779158 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585174 2.201495 0.000000 39 H 8.301860 4.644657 2.446030 0.000000 40 H 6.531419 6.313600 4.946141 4.292323 0.000000 41 H 4.104425 4.788722 4.288762 4.944385 2.472119 42 H 2.671296 7.015217 8.421354 10.333231 8.852923 43 H 3.371087 6.043243 7.693414 9.814064 9.103032 41 42 43 41 H 0.000000 42 H 6.493612 0.000000 43 H 6.735239 1.779717 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): 0.3356620 0.0584122 0.0556087 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 2821.9892465383 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 = 2821.9540564140 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= 0.000042 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 218. Iteration 1 A*A^-1 deviation from orthogonality is 1.63D-15 for 2465 2411. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 218. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2644 586. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.42D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001187 -0.000000248 -0.000000584 2 9 -0.000001738 0.000002894 0.000000628 3 9 0.000001012 -0.000000034 0.000000374 4 8 -0.000001608 0.000000066 -0.000000589 5 1 -0.000001770 0.000000708 -0.000000370 6 7 -0.000002415 -0.000000425 -0.000001126 7 7 -0.000000823 -0.000000634 -0.000000606 8 7 -0.000001233 -0.000000798 -0.000000839 9 7 0.000000632 -0.000000283 0.000000108 10 7 0.000003637 -0.000000761 0.000001053 11 6 -0.000001627 -0.000000427 -0.000000808 12 6 -0.000002193 -0.000000646 -0.000001114 13 6 -0.000000645 -0.000000955 -0.000000666 14 6 -0.000000693 -0.000000087 -0.000000275 15 6 -0.000000506 0.000000788 0.000000138 16 6 -0.000001242 0.000001481 0.000000179 17 6 -0.000001031 0.000002190 0.000000586 18 6 -0.000000135 0.000002212 0.000000940 19 6 0.000000578 0.000001407 0.000000892 20 6 0.000000380 0.000000806 0.000000475 21 6 0.000000033 -0.000000177 -0.000000083 22 6 -0.000000107 -0.000000214 -0.000000152 23 6 -0.000000663 -0.000000377 -0.000000397 24 6 0.000000336 -0.000000386 -0.000000024 25 6 0.000001047 -0.000000463 0.000000195 26 6 0.000000775 -0.000000604 0.000000029 27 6 0.000001451 -0.000000677 0.000000245 28 6 0.000002388 -0.000000624 0.000000623 29 6 0.000002646 -0.000000484 0.000000804 30 6 0.000001983 -0.000000409 0.000000583 31 6 0.000003067 -0.000000690 0.000000882 32 1 -0.000001535 -0.000000279 -0.000000717 33 1 -0.000002637 -0.000000716 -0.000001332 34 1 -0.000001931 0.000001508 -0.000000067 35 1 -0.000000033 0.000002820 0.000001247 36 1 0.000000767 -0.000000196 0.000000204 37 1 -0.000001026 -0.000000434 -0.000000576 38 1 0.000000058 -0.000000662 -0.000000283 39 1 0.000001235 -0.000000789 0.000000124 40 1 0.000003384 -0.000000435 0.000001107 41 1 0.000002182 -0.000000298 0.000000703 42 1 0.000000073 -0.000001177 -0.000000500 43 1 -0.000000888 -0.000001491 -0.000001013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003637 RMS 0.000001160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000045 RMS 0.000000011 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= -5.91D-12 DEPred=-3.99D-12 R= 1.48D+00 Trust test= 1.48D+00 RLast= 9.09D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00089 0.00346 0.00512 0.00618 0.00961 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01973 0.02088 0.02119 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02326 0.02383 0.02478 0.02504 0.02517 Eigenvalues --- 0.02724 0.02939 0.03939 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07141 0.07338 Eigenvalues --- 0.07947 0.08365 0.09125 0.11870 0.12707 Eigenvalues --- 0.14211 0.15808 0.15870 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16099 Eigenvalues --- 0.16142 0.16756 0.20178 0.21427 0.22088 Eigenvalues --- 0.22718 0.23006 0.23188 0.23739 0.23818 Eigenvalues --- 0.24025 0.24399 0.24804 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33117 0.34248 0.34730 Eigenvalues --- 0.34949 0.35365 0.35519 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38014 0.40979 Eigenvalues --- 0.41089 0.41391 0.42084 0.42497 0.42970 Eigenvalues --- 0.44026 0.45216 0.45580 0.46210 0.46382 Eigenvalues --- 0.46631 0.47178 0.47474 0.47844 0.49753 Eigenvalues --- 0.50297 0.52079 0.52447 0.52611 0.53458 Eigenvalues --- 0.53977 0.54752 0.55082 0.57035 0.57640 Eigenvalues --- 0.60902 0.67164 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-2.71406063D-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= 8.93653451D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002675 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 3.33857 0.00000 0.00000 0.00000 0.00000 3.33857 R2 3.16845 0.00000 0.00000 0.00000 0.00000 3.16845 R3 2.54961 -0.00000 0.00000 0.00000 0.00000 2.54961 R4 2.60348 -0.00000 0.00000 -0.00000 -0.00000 2.60348 R5 1.82366 0.00000 0.00000 0.00000 0.00000 1.82366 R6 2.66043 -0.00000 0.00000 0.00000 0.00000 2.66043 R7 2.56481 0.00000 0.00000 -0.00000 -0.00000 2.56481 R8 2.49036 0.00000 0.00000 0.00000 0.00000 2.49036 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48893 0.00000 0.00000 0.00000 0.00000 2.48893 R11 2.53972 -0.00000 0.00000 -0.00000 -0.00000 2.53972 R12 2.71945 -0.00000 0.00000 0.00000 0.00000 2.71945 R13 2.53348 0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.51833 0.00000 0.00000 -0.00000 -0.00000 2.51833 R15 2.19015 -0.00000 0.00000 -0.00000 -0.00000 2.19015 R16 2.03587 0.00000 0.00000 0.00000 0.00000 2.03587 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92227 -0.00000 0.00000 0.00000 0.00000 2.92227 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05588 -0.00000 0.00000 0.00000 0.00000 2.05588 R21 2.93882 0.00000 0.00000 0.00000 0.00000 2.93882 R22 2.78266 -0.00000 0.00000 -0.00000 -0.00000 2.78266 R23 2.63450 0.00000 0.00000 -0.00000 -0.00000 2.63450 R24 2.62786 -0.00000 0.00000 -0.00000 -0.00000 2.62786 R25 2.61310 -0.00000 0.00000 0.00000 0.00000 2.61310 R26 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R27 2.63003 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R28 2.61775 -0.00000 0.00000 -0.00000 -0.00000 2.61775 R29 2.05252 0.00000 0.00000 0.00000 0.00000 2.05252 R30 2.58171 -0.00000 0.00000 -0.00000 -0.00000 2.58171 R31 2.60113 0.00000 0.00000 -0.00000 -0.00000 2.60113 R32 2.04223 0.00000 0.00000 0.00000 0.00000 2.04223 R33 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R34 2.03616 0.00000 0.00000 0.00000 0.00000 2.03616 R35 2.77325 -0.00000 0.00000 -0.00000 -0.00000 2.77325 R36 2.64014 -0.00000 0.00000 -0.00000 -0.00000 2.64014 R37 2.64207 -0.00000 0.00000 -0.00000 -0.00000 2.64207 R38 2.61230 -0.00000 0.00000 0.00000 0.00000 2.61230 R39 2.04110 0.00000 0.00000 0.00000 0.00000 2.04110 R40 2.64058 -0.00000 0.00000 0.00000 0.00000 2.64058 R41 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R42 2.64229 -0.00000 0.00000 0.00000 0.00000 2.64229 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61004 -0.00000 0.00000 0.00000 0.00000 2.61004 R45 2.04086 -0.00000 0.00000 0.00000 0.00000 2.04086 R46 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 A1 1.55281 0.00000 0.00000 -0.00000 -0.00000 1.55281 A2 1.90712 -0.00000 0.00000 -0.00000 -0.00000 1.90712 A3 1.78887 0.00000 0.00000 0.00000 0.00000 1.78887 A4 1.78510 -0.00000 0.00000 -0.00000 -0.00000 1.78510 A5 1.91589 0.00000 0.00000 0.00000 0.00000 1.91589 A6 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A7 2.25339 -0.00000 0.00000 -0.00000 -0.00000 2.25339 A8 1.95723 0.00000 0.00000 -0.00000 -0.00000 1.95723 A9 2.01034 0.00000 0.00000 0.00000 0.00000 2.01034 A10 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A11 2.12192 0.00000 0.00000 0.00000 0.00000 2.12192 A12 1.92446 -0.00000 0.00000 -0.00000 -0.00000 1.92446 A13 2.21970 0.00000 0.00000 0.00000 0.00000 2.21970 A14 2.13902 0.00000 0.00000 0.00000 0.00000 2.13902 A15 1.92989 -0.00000 0.00000 0.00000 0.00000 1.92989 A16 1.87877 0.00000 0.00000 -0.00000 -0.00000 1.87877 A17 1.91740 -0.00000 0.00000 -0.00000 -0.00000 1.91740 A18 1.92798 0.00000 0.00000 -0.00000 -0.00000 1.92798 A19 1.88826 0.00000 0.00000 0.00000 0.00000 1.88826 A20 1.92181 0.00000 0.00000 0.00000 0.00000 1.92181 A21 1.83125 -0.00000 0.00000 0.00000 0.00000 1.83125 A22 1.95281 0.00000 0.00000 0.00000 0.00000 1.95281 A23 1.95658 0.00000 0.00000 -0.00000 -0.00000 1.95658 A24 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A25 1.94803 -0.00000 0.00000 -0.00000 -0.00000 1.94803 A26 1.85764 0.00000 0.00000 0.00000 0.00000 1.85764 A27 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A28 2.12566 -0.00000 0.00000 -0.00000 -0.00000 2.12566 A29 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 A30 2.06487 -0.00000 0.00000 0.00000 0.00000 2.06487 A31 2.13967 0.00000 0.00000 -0.00000 -0.00000 2.13967 A32 2.07712 0.00000 0.00000 -0.00000 -0.00000 2.07712 A33 2.06157 0.00000 0.00000 -0.00000 -0.00000 2.06157 A34 2.08879 -0.00000 0.00000 -0.00000 -0.00000 2.08879 A35 2.13195 -0.00000 0.00000 0.00000 0.00000 2.13195 A36 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A37 2.05453 0.00000 0.00000 0.00000 0.00000 2.05453 A38 2.14004 0.00000 0.00000 0.00000 0.00000 2.14004 A39 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 A40 2.03362 0.00000 0.00000 0.00000 0.00000 2.03362 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.16342 -0.00000 0.00000 -0.00000 -0.00000 2.16342 A43 2.22609 0.00000 0.00000 0.00000 0.00000 2.22609 A44 2.04278 -0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01429 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2.09488 A64 2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A65 2.09150 -0.00000 0.00000 -0.00000 -0.00000 2.09150 A66 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A67 2.08761 -0.00000 0.00000 -0.00000 -0.00000 2.08761 A68 2.09416 -0.00000 0.00000 0.00000 0.00000 2.09416 A69 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A70 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A71 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A72 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A73 3.14200 -0.00000 0.00000 0.00000 0.00000 3.14200 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00594 -0.00000 0.00000 -0.00000 -0.00000 -0.00594 D2 3.08046 -0.00000 0.00000 -0.00000 -0.00000 3.08046 D3 0.00231 0.00000 0.00000 -0.00000 -0.00000 0.00231 D4 3.13792 0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.84932 0.00000 0.00000 0.00000 0.00000 -2.84931 D6 -0.76889 -0.00000 0.00000 0.00000 0.00000 -0.76889 D7 1.31659 0.00000 0.00000 0.00000 0.00000 1.31659 D8 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D9 3.13666 -0.00000 0.00000 -0.00000 -0.00000 3.13666 D10 -0.01124 -0.00000 0.00000 -0.00000 -0.00000 -0.01124 D11 3.13337 -0.00000 0.00000 -0.00000 -0.00000 3.13337 D12 -0.01275 0.00000 0.00000 0.00000 0.00000 -0.01275 D13 -3.04142 0.00000 0.00000 -0.00000 -0.00000 -3.04142 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00595 D15 -3.12773 0.00000 0.00000 0.00000 0.00000 -3.12773 D16 0.01589 0.00000 0.00000 0.00000 0.00000 0.01589 D17 -3.12856 -0.00000 0.00000 0.00000 0.00000 -3.12856 D18 3.03232 0.00000 0.00000 0.00000 0.00000 3.03233 D19 -0.11212 0.00000 0.00000 0.00000 0.00000 -0.11212 D20 1.76021 0.00000 0.00000 0.00000 0.00000 1.76021 D21 -0.34729 0.00000 0.00000 0.00000 0.00000 -0.34728 D22 -2.43999 0.00000 0.00000 0.00000 0.00000 -2.43999 D23 -1.24429 0.00000 0.00000 0.00000 0.00000 -1.24429 D24 2.93140 0.00000 0.00000 0.00000 0.00000 2.93140 D25 0.83869 0.00000 0.00000 0.00000 0.00000 0.83870 D26 0.00804 0.00000 0.00000 0.00000 0.00000 0.00804 D27 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D45 0.10710 0.00000 0.00000 0.00000 0.00000 0.10710 D46 -3.02570 0.00000 0.00000 0.00000 0.00000 -3.02570 D47 -1.94156 0.00000 0.00000 0.00000 0.00000 -1.94156 D48 1.20882 0.00000 0.00000 0.00000 0.00000 1.20882 D49 2.24751 0.00000 0.00000 0.00000 0.00000 2.24751 D50 -0.88530 0.00000 0.00000 0.00000 0.00000 -0.88530 D51 -3.08673 0.00000 0.00000 0.00000 0.00000 -3.08673 D52 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D53 -0.02846 0.00000 0.00000 -0.00000 -0.00000 -0.02846 D54 3.05321 -0.00000 0.00000 -0.00000 -0.00000 3.05321 D55 0.03888 -0.00000 0.00000 -0.00000 -0.00000 0.03888 D56 3.13427 -0.00000 0.00000 -0.00000 -0.00000 3.13427 D57 -3.01772 -0.00000 0.00000 -0.00000 -0.00000 -3.01772 D58 0.07767 0.00000 0.00000 -0.00000 -0.00000 0.07767 D59 3.13592 -0.00000 0.00000 -0.00000 -0.00000 3.13592 D60 -0.05089 -0.00000 0.00000 0.00000 0.00000 -0.05089 D61 0.05206 0.00000 0.00000 -0.00000 -0.00000 0.05206 D62 -3.13475 0.00000 0.00000 0.00000 0.00000 -3.13475 D63 -3.10158 0.00000 0.00000 0.00000 0.00000 -3.10158 D64 0.08206 0.00000 0.00000 -0.00000 -0.00000 0.08206 D65 0.08592 0.00000 0.00000 -0.00000 -0.00000 0.08592 D66 -3.01363 0.00000 0.00000 -0.00000 -0.00000 -3.01363 D67 -0.03782 0.00000 0.00000 0.00000 0.00000 -0.03782 D68 3.05958 0.00000 0.00000 0.00000 0.00000 3.05958 D69 3.05048 0.00000 0.00000 0.00000 0.00000 3.05048 D70 -0.04363 -0.00000 0.00000 0.00000 0.00000 -0.04363 D71 0.08518 0.00000 0.00000 -0.00000 -0.00000 0.08518 D72 -3.11610 -0.00000 0.00000 -0.00000 -0.00000 -3.11610 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01683 0.00000 0.00000 -0.00000 -0.00000 0.01683 D75 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D76 3.13365 0.00000 0.00000 -0.00000 -0.00000 3.13365 D77 -3.13333 -0.00000 0.00000 0.00000 0.00000 -3.13332 D78 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D79 -3.08875 0.00000 0.00000 0.00004 0.00004 -3.08870 D80 0.05390 0.00000 0.00000 0.00004 0.00004 0.05394 D81 0.06308 0.00000 0.00000 0.00004 0.00004 0.06312 D82 -3.07746 0.00000 0.00000 0.00004 0.00004 -3.07741 D83 -3.13849 -0.00000 0.00000 -0.00000 -0.00000 -3.13849 D84 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D85 0.00205 -0.00000 0.00000 0.00000 0.00000 0.00205 D86 -3.13503 0.00000 0.00000 0.00000 0.00000 -3.13503 D87 3.13865 -0.00000 0.00000 0.00000 0.00000 3.13865 D88 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D89 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D90 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D91 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D94 -0.00379 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D97 3.13939 -0.00000 0.00000 -0.00000 -0.00000 3.13939 D98 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D106 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 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=-3.727637D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232978 5.345029 7.761930 2 9 0 -0.190503 7.364969 1.404112 3 9 0 2.984927 10.101590 4.850509 4 8 0 2.750445 5.900376 5.089307 5 1 0 1.807505 5.708607 5.015874 6 7 0 4.881588 6.221700 1.538583 7 7 0 4.823730 8.230821 2.567280 8 7 0 4.701905 7.230219 3.467406 9 7 0 1.897486 7.717779 8.766771 10 7 0 -0.126114 9.166917 15.928874 11 6 0 4.932431 7.573712 1.431014 12 6 0 4.726895 6.044473 2.835258 13 6 0 4.432864 7.515260 4.852071 14 6 0 2.936207 7.293471 5.171723 15 6 0 2.054725 8.057734 4.143422 16 6 0 1.276309 7.346439 3.231453 17 6 0 0.556285 8.057454 2.289042 18 6 0 0.540336 9.448897 2.264291 19 6 0 1.343770 10.158569 3.141663 20 6 0 2.091777 9.443503 4.033641 21 6 0 2.580963 7.822246 6.499323 22 6 0 2.227445 7.106036 7.620354 23 6 0 1.797221 5.503446 9.373218 24 6 0 1.660096 6.849270 9.749258 25 6 0 1.279788 7.324117 11.084756 26 6 0 1.086485 6.437883 12.147353 27 6 0 0.724817 6.907750 13.396099 28 6 0 0.552451 8.280025 13.595322 29 6 0 0.745391 9.175290 12.538746 30 6 0 1.106491 8.695442 11.294962 31 6 0 0.178050 8.769361 14.883571 32 1 0 5.059819 8.087025 0.492434 33 1 0 4.632978 5.108144 3.356889 34 1 0 1.257844 6.267794 3.199753 35 1 0 -0.142535 9.934037 1.572885 36 1 0 2.587619 8.896363 6.618275 37 1 0 1.651074 4.629206 9.985856 38 1 0 1.220120 5.374662 12.011975 39 1 0 0.576797 6.220015 14.215286 40 1 0 0.611293 10.235029 12.697883 41 1 0 1.257290 9.376955 10.471278 42 1 0 4.710498 8.546187 5.035055 43 1 0 5.017461 6.852200 5.486247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097553 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802506 4.447516 4.551040 0.965040 0.000000 6 N 6.820098 5.201082 5.442401 4.153633 4.669561 7 N 6.482606 5.219692 3.477659 4.011248 4.631931 8 N 5.300234 5.311403 3.620188 2.864829 3.618094 9 N 2.598499 7.661131 4.711920 4.189777 4.256066 10 N 9.320468 14.636252 11.544797 11.680800 11.610011 11 C 7.234263 5.127255 4.677166 4.576486 5.108326 12 C 5.566053 5.288921 4.853441 3.001309 3.659334 13 C 4.244606 5.769448 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407841 1.951935 15 C 4.525941 3.608988 2.354272 2.456200 2.518072 16 C 5.044410 2.343300 3.623751 2.777733 2.479682 17 C 6.334118 1.349196 4.078959 4.160386 3.810282 18 C 7.066173 2.369977 3.618088 5.045523 4.813179 19 C 6.731101 3.630053 2.369978 4.889199 4.850761 20 C 5.542343 4.055062 1.377704 3.755267 3.872343 21 C 2.802119 5.818187 2.842038 2.389656 2.695613 22 C 1.766696 6.674968 4.149598 2.851902 2.985377 23 C 1.676672 8.421577 6.558084 4.406595 4.362183 24 C 2.557422 8.563418 6.027479 4.878976 4.871116 25 C 3.983281 9.791747 7.034749 6.335241 6.302356 26 C 4.662694 10.858518 8.382766 7.271430 7.204840 27 C 6.038253 12.035556 9.398713 8.609342 8.534537 28 C 6.742910 12.248058 9.257796 9.101989 9.044020 29 C 6.300935 11.319595 8.061174 8.380897 8.351023 30 C 4.997654 10.063860 6.858334 7.001795 6.988530 31 C 8.164958 13.557432 10.503129 10.525013 10.459196 32 H 8.267717 5.377583 5.230341 5.589802 6.057716 33 H 5.022001 5.672086 5.466395 2.678214 3.331078 34 H 4.755611 2.554570 4.517278 2.435830 1.978159 35 H 8.062650 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103329 2.176102 3.367520 3.652130 37 H 2.407667 9.193592 7.622200 5.176937 5.088251 38 H 4.369170 10.884758 8.760422 7.109262 7.028654 39 H 6.719698 12.885103 10.419441 9.386715 9.295449 40 H 7.134815 11.680299 8.199586 9.014189 8.996259 41 H 4.954690 9.399877 5.924767 6.578885 6.597041 42 H 4.880713 6.212796 2.330436 3.293185 4.059507 43 H 3.899185 6.636991 3.885086 2.490561 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961772 6.874577 6.015459 0.000000 10 N 15.518758 14.279686 13.503657 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781471 14.308883 13 C 3.585227 2.425917 1.439071 4.668408 12.091643 14 C 4.258276 3.350298 2.454870 3.766078 11.340366 15 C 4.259972 3.190858 2.854705 4.638496 12.036745 16 C 4.138706 3.715838 3.435679 5.582427 12.903698 17 C 4.758302 4.280019 4.388511 6.623834 13.701883 18 C 5.457831 4.463516 4.867101 6.864464 13.683731 19 C 5.530367 4.019483 4.467484 6.156777 12.909559 20 C 4.938459 3.329321 3.468720 5.041666 12.103392 21 C 5.697680 4.545096 3.747187 2.370522 9.902164 22 C 6.694361 5.791321 4.835841 1.340661 8.877948 23 C 8.450486 7.932158 6.804230 2.298064 7.752217 24 C 8.842344 7.968568 6.989949 1.332645 6.837374 25 C 10.262442 9.269792 8.351271 2.430962 5.370098 26 C 11.269231 10.438364 9.436130 3.704618 4.818498 27 C 12.583724 11.653966 10.700475 4.843756 3.498982 28 C 12.974710 11.826410 10.995215 5.043823 2.586985 29 C 12.117566 10.814573 10.085956 4.204694 3.500366 30 C 10.749776 9.497693 8.737534 2.823694 4.818168 31 C 14.377154 13.174346 12.375905 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865740 16.320041 33 H 2.146638 3.226606 2.126069 6.599994 14.041987 34 H 3.986619 4.119349 3.586008 5.788202 13.128243 35 H 6.246954 5.343552 5.862461 7.799069 14.376479 36 H 6.182183 4.674794 4.144178 2.545855 9.701794 37 H 9.183065 8.835873 7.652648 3.329589 7.685616 38 H 11.127254 10.504567 9.411460 4.059603 5.615661 39 H 13.387683 12.560089 11.556555 5.802916 3.480617 40 H 12.604452 11.153053 10.533930 4.841950 3.481944 41 H 10.143185 8.746788 8.094940 2.463343 5.634118 42 H 4.202122 2.490420 2.046795 4.746051 11.935385 43 H 4.000006 3.233960 2.078026 4.609263 11.868561 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249276 3.197754 1.546399 0.000000 15 C 3.984046 3.592354 2.540080 1.555157 0.000000 16 C 4.081723 3.709262 3.552287 2.553961 1.394116 17 C 4.485630 4.663093 4.678778 3.815436 2.384124 18 C 4.847800 5.426175 5.058392 4.340417 2.785649 19 C 4.741971 5.335279 4.410791 3.855618 2.433616 20 C 4.282417 4.464681 3.141439 2.575060 1.390604 21 C 5.592756 4.603354 2.497442 1.472522 2.425417 22 C 6.770790 5.501937 3.562967 2.556026 3.608964 23 C 8.786020 7.184749 5.606673 4.706807 5.825930 24 C 8.968064 7.606336 5.666942 4.772798 5.748175 25 C 10.324671 9.031847 6.987474 6.140734 7.022880 26 C 11.442086 10.006122 8.098157 7.267249 8.223401 27 C 12.700818 11.326661 9.333762 8.525220 9.418235 28 C 12.948108 11.755963 9.596193 8.809801 9.573122 29 C 11.978232 10.945870 8.685513 7.912897 8.569991 30 C 10.639246 9.576093 7.346321 6.542739 7.242261 31 C 14.317995 13.163542 10.968464 10.203218 10.926075 32 H 1.077335 3.125969 4.441443 5.199539 4.728759 33 H 3.142880 1.075933 2.840743 3.308823 3.995760 34 H 4.282108 3.495288 3.790393 2.785244 2.174722 35 H 5.598798 6.358745 6.126812 5.422442 3.867315 36 H 5.844247 5.198172 2.903765 2.187073 2.666865 37 H 9.624070 7.911681 6.513326 5.650287 6.786145 38 H 11.426890 9.846739 8.134379 7.308613 8.355212 39 H 13.573565 12.114420 10.208659 9.407718 10.344271 40 H 12.357069 11.479125 9.141024 8.408392 8.944434 41 H 9.923946 9.025098 6.717564 5.936745 6.512910 42 H 3.739528 3.331359 1.083224 2.176254 2.843717 43 H 4.119796 2.786503 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550702 4.677725 4.974500 4.273515 2.991215 22 C 4.497211 5.667527 6.084632 5.491587 4.283302 23 C 6.433447 7.632066 8.226979 7.791538 6.642431 24 C 6.547996 7.637600 8.002290 7.396745 6.291635 25 C 7.853335 8.855836 9.102861 8.433917 7.407385 26 C 8.964083 10.004520 10.345985 9.747418 8.710723 27 C 10.189044 11.167674 11.419659 10.775175 9.795624 28 C 10.430980 11.308471 11.391167 10.650545 9.754433 29 C 9.500119 10.312213 10.280142 9.467316 8.615190 30 C 8.177336 9.045239 9.079716 8.286937 7.365947 31 C 11.789942 12.620302 12.642754 11.881128 11.038016 32 H 4.729232 4.848762 5.041815 5.011858 4.815543 33 H 4.036449 5.143749 6.065115 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948716 4.855136 4.842916 3.902199 2.688039 37 H 7.290114 8.496610 9.169826 8.804048 7.668151 38 H 8.999369 10.108090 10.586730 10.078865 8.998282 39 H 11.063577 12.066976 12.379552 11.778183 10.786656 40 H 9.919651 10.634323 10.463406 9.584556 8.825385 41 H 7.519203 8.317540 8.238557 7.371679 6.491838 42 H 4.060299 5.003692 5.087462 4.185638 2.943757 43 H 4.395974 5.619329 6.096596 5.470389 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792431 3.598290 2.551851 1.467538 0.000000 26 C 6.004180 4.716136 3.012332 2.499826 1.397100 27 C 7.200493 5.971301 4.393824 3.765317 2.413226 28 C 7.394433 6.315386 5.204326 4.250429 2.783114 29 C 6.455593 5.537948 4.960781 3.745437 2.413816 30 C 5.092612 4.157582 3.789333 2.470633 1.398124 31 C 8.773063 7.727935 6.606959 5.678413 4.211122 32 H 6.503656 7.732524 9.807535 9.938760 11.272442 33 H 4.631630 5.287277 6.662881 7.261675 8.710588 34 H 3.879965 4.602661 6.243943 6.587559 7.955474 35 H 6.012229 7.084228 9.178125 8.922911 9.965459 36 H 1.080704 2.083065 4.441432 3.854081 4.912416 37 H 4.818310 3.473108 1.077488 2.232654 2.933936 38 H 6.183195 4.826872 2.704195 2.736410 2.159553 39 H 8.131416 6.855859 5.044654 4.638417 3.393148 40 H 6.937093 6.179307 5.903194 4.610612 3.394477 41 H 4.466056 3.771742 4.062183 2.659465 2.142663 42 H 2.683857 3.863077 6.046909 5.865850 7.061311 43 H 2.811376 3.521795 5.224713 5.426341 6.748052 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423534 13.663363 13.857824 12.841816 11.519270 33 H 9.571733 10.922364 11.468960 10.768542 9.397755 34 H 8.950857 10.230304 10.611999 9.794535 8.452739 35 H 11.205042 12.235158 12.155565 11.027883 9.879927 36 H 6.234439 7.305033 7.293900 6.206736 4.909736 37 H 2.874395 4.204696 5.250115 5.291917 4.306345 38 H 1.080104 2.124025 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256101 9.406231 9.520419 8.510183 7.224789 43 H 7.745616 8.999758 9.366542 8.566508 7.241160 31 32 33 34 35 31 C 0.000000 32 H 15.211905 0.000000 33 H 12.888571 4.154640 0.000000 34 H 11.997308 5.009410 3.572255 0.000000 35 H 13.365388 5.625239 7.019789 4.248423 0.000000 36 H 8.610300 6.655278 5.400993 4.512645 5.829791 37 H 6.580144 10.663072 7.284526 6.992195 10.106252 38 H 4.566832 12.441866 9.307478 8.857447 11.472547 39 H 2.665477 14.556781 11.644468 11.036670 13.196276 40 H 2.667042 13.167242 11.389164 10.313653 11.154570 41 H 4.582822 10.756415 8.957261 7.908347 9.025034 42 H 10.843715 4.579111 3.826537 4.525508 6.120840 43 H 10.742676 5.144391 2.779159 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585168 2.201497 0.000000 39 H 8.301857 4.644656 2.446031 0.000000 40 H 6.531425 6.313595 4.946141 4.292323 0.000000 41 H 4.104433 4.788718 4.288762 4.944385 2.472119 42 H 2.671296 7.015215 8.421326 10.333209 8.852942 43 H 3.371086 6.043239 7.693377 9.814035 9.103051 41 42 43 41 H 0.000000 42 H 6.493638 0.000000 43 H 6.735266 1.779717 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): 0.3356622 0.0584122 0.0556087 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 2821.9890981588 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 = 2821.9539080363 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1528. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 2990 2897. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1528. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3169 985. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.47D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001221 -0.000000263 -0.000000572 2 9 -0.000001743 0.000002886 0.000000625 3 9 0.000001052 0.000000001 0.000000406 4 8 -0.000001631 0.000000080 -0.000000591 5 1 -0.000001761 0.000000693 -0.000000358 6 7 -0.000002467 -0.000000420 -0.000001130 7 7 -0.000000863 -0.000000650 -0.000000614 8 7 -0.000001228 -0.000000773 -0.000000813 9 7 0.000000610 -0.000000296 0.000000109 10 7 0.000003632 -0.000000760 0.000001055 11 6 -0.000001569 -0.000000434 -0.000000806 12 6 -0.000002165 -0.000000645 -0.000001137 13 6 -0.000000642 -0.000000956 -0.000000687 14 6 -0.000000697 -0.000000046 -0.000000318 15 6 -0.000000487 0.000000718 0.000000162 16 6 -0.000001204 0.000001494 0.000000214 17 6 -0.000001041 0.000002187 0.000000579 18 6 -0.000000152 0.000002195 0.000000924 19 6 0.000000558 0.000001529 0.000000855 20 6 0.000000343 0.000000710 0.000000482 21 6 0.000000031 -0.000000161 -0.000000045 22 6 -0.000000106 -0.000000222 -0.000000123 23 6 -0.000000603 -0.000000376 -0.000000427 24 6 0.000000356 -0.000000372 -0.000000055 25 6 0.000001029 -0.000000466 0.000000186 26 6 0.000000769 -0.000000607 0.000000026 27 6 0.000001426 -0.000000687 0.000000249 28 6 0.000002382 -0.000000617 0.000000652 29 6 0.000002670 -0.000000478 0.000000805 30 6 0.000001992 -0.000000404 0.000000579 31 6 0.000003080 -0.000000701 0.000000862 32 1 -0.000001540 -0.000000279 -0.000000714 33 1 -0.000002631 -0.000000713 -0.000001332 34 1 -0.000001928 0.000001507 -0.000000064 35 1 -0.000000027 0.000002814 0.000001255 36 1 0.000000755 -0.000000208 0.000000200 37 1 -0.000001020 -0.000000430 -0.000000599 38 1 0.000000034 -0.000000651 -0.000000270 39 1 0.000001227 -0.000000788 0.000000116 40 1 0.000003394 -0.000000432 0.000001108 41 1 0.000002197 -0.000000299 0.000000712 42 1 0.000000078 -0.000001186 -0.000000500 43 1 -0.000000890 -0.000001493 -0.000001007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003632 RMS 0.000001160 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 0.000000013 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= 6.82D-12 DEPred=-3.73D-12 R=-1.83D+00 Trust test=-1.83D+00 RLast= 8.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00089 0.00346 0.00512 0.00618 0.00961 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01973 0.02088 0.02119 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02326 0.02383 0.02478 0.02504 0.02517 Eigenvalues --- 0.02724 0.02939 0.03939 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07141 0.07338 Eigenvalues --- 0.07947 0.08365 0.09125 0.11870 0.12707 Eigenvalues --- 0.14211 0.15808 0.15870 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16099 Eigenvalues --- 0.16142 0.16756 0.20178 0.21427 0.22088 Eigenvalues --- 0.22718 0.23006 0.23188 0.23739 0.23818 Eigenvalues --- 0.24025 0.24399 0.24804 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33117 0.34248 0.34730 Eigenvalues --- 0.34949 0.35365 0.35519 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38014 0.40979 Eigenvalues --- 0.41089 0.41391 0.42084 0.42497 0.42970 Eigenvalues --- 0.44026 0.45216 0.45580 0.46210 0.46382 Eigenvalues --- 0.46631 0.47178 0.47474 0.47844 0.49753 Eigenvalues --- 0.50297 0.52079 0.52447 0.52611 0.53458 Eigenvalues --- 0.53977 0.54752 0.55082 0.57035 0.57640 Eigenvalues --- 0.60902 0.67164 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-3.95854023D-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= 8.93653451D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003266 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 3.33857 -0.00000 0.00000 -0.00000 -0.00000 3.33857 R2 3.16845 -0.00000 0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 0.00000 0.00000 -0.00000 -0.00000 2.54961 R4 2.60348 0.00000 0.00000 0.00000 0.00000 2.60348 R5 1.82366 -0.00000 0.00000 -0.00000 -0.00000 1.82366 R6 2.66043 0.00000 0.00000 -0.00000 -0.00000 2.66043 R7 2.56481 -0.00000 0.00000 0.00000 0.00000 2.56481 R8 2.49036 -0.00000 0.00000 -0.00000 -0.00000 2.49036 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48893 -0.00000 0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 0.00000 0.00000 0.00000 0.00000 2.53972 R12 2.71945 -0.00000 0.00000 -0.00000 -0.00000 2.71945 R13 2.53348 -0.00000 0.00000 -0.00000 -0.00000 2.53348 R14 2.51833 -0.00000 0.00000 0.00000 0.00000 2.51833 R15 2.19015 0.00000 0.00000 0.00000 0.00000 2.19015 R16 2.03587 -0.00000 0.00000 -0.00000 -0.00000 2.03587 R17 2.03322 -0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92227 0.00000 0.00000 -0.00000 -0.00000 2.92227 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05588 0.00000 0.00000 -0.00000 -0.00000 2.05588 R21 2.93882 -0.00000 0.00000 -0.00000 -0.00000 2.93882 R22 2.78266 0.00000 0.00000 0.00000 0.00000 2.78266 R23 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R24 2.62786 0.00000 0.00000 0.00000 0.00000 2.62786 R25 2.61310 0.00000 0.00000 -0.00000 -0.00000 2.61310 R26 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R27 2.63003 0.00000 0.00000 0.00000 0.00000 2.63003 R28 2.61775 0.00000 0.00000 0.00000 0.00000 2.61775 R29 2.05252 -0.00000 0.00000 -0.00000 -0.00000 2.05252 R30 2.58171 0.00000 0.00000 0.00000 0.00000 2.58171 R31 2.60113 -0.00000 0.00000 0.00000 0.00000 2.60113 R32 2.04223 -0.00000 0.00000 -0.00000 -0.00000 2.04223 R33 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R34 2.03616 -0.00000 0.00000 -0.00000 -0.00000 2.03616 R35 2.77325 0.00000 0.00000 0.00000 0.00000 2.77325 R36 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R37 2.64207 0.00000 0.00000 0.00000 0.00000 2.64207 R38 2.61230 0.00000 0.00000 -0.00000 -0.00000 2.61230 R39 2.04110 -0.00000 0.00000 -0.00000 -0.00000 2.04110 R40 2.64058 0.00000 0.00000 -0.00000 -0.00000 2.64058 R41 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R42 2.64229 0.00000 0.00000 -0.00000 -0.00000 2.64229 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61004 0.00000 0.00000 -0.00000 -0.00000 2.61004 R45 2.04086 0.00000 0.00000 -0.00000 -0.00000 2.04086 R46 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 A1 1.55281 -0.00000 0.00000 0.00000 0.00000 1.55281 A2 1.90712 0.00000 0.00000 0.00000 0.00000 1.90712 A3 1.78887 -0.00000 0.00000 -0.00000 -0.00000 1.78887 A4 1.78510 0.00000 0.00000 0.00000 0.00000 1.78510 A5 1.91589 -0.00000 0.00000 -0.00000 -0.00000 1.91589 A6 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A7 2.25339 0.00000 0.00000 0.00000 0.00000 2.25339 A8 1.95723 -0.00000 0.00000 0.00000 0.00000 1.95723 A9 2.01034 -0.00000 0.00000 -0.00000 -0.00000 2.01034 A10 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 -0.00000 0.00000 -0.00000 -0.00000 2.12192 A12 1.92446 0.00000 0.00000 0.00000 0.00000 1.92446 A13 2.21970 -0.00000 0.00000 -0.00000 -0.00000 2.21970 A14 2.13902 -0.00000 0.00000 0.00000 0.00000 2.13902 A15 1.92989 0.00000 0.00000 -0.00000 -0.00000 1.92989 A16 1.87877 -0.00000 0.00000 0.00000 0.00000 1.87877 A17 1.91740 0.00000 0.00000 -0.00000 -0.00000 1.91740 A18 1.92798 -0.00000 0.00000 0.00000 0.00000 1.92798 A19 1.88826 -0.00000 0.00000 -0.00000 -0.00000 1.88826 A20 1.92181 -0.00000 0.00000 -0.00000 -0.00000 1.92181 A21 1.83125 0.00000 0.00000 -0.00000 -0.00000 1.83125 A22 1.95281 -0.00000 0.00000 -0.00000 -0.00000 1.95281 A23 1.95658 -0.00000 0.00000 0.00000 0.00000 1.95658 A24 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A25 1.94803 0.00000 0.00000 0.00000 0.00000 1.94803 A26 1.85764 0.00000 0.00000 -0.00000 -0.00000 1.85764 A27 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A28 2.12566 0.00000 0.00000 0.00000 0.00000 2.12566 A29 2.06198 -0.00000 0.00000 0.00000 0.00000 2.06198 A30 2.06487 0.00000 0.00000 -0.00000 -0.00000 2.06487 A31 2.13967 -0.00000 0.00000 0.00000 0.00000 2.13967 A32 2.07712 -0.00000 0.00000 0.00000 0.00000 2.07712 A33 2.06157 -0.00000 0.00000 0.00000 0.00000 2.06157 A34 2.08879 0.00000 0.00000 0.00000 0.00000 2.08879 A35 2.13195 0.00000 0.00000 -0.00000 -0.00000 2.13195 A36 2.08780 0.00000 0.00000 0.00000 0.00000 2.08780 A37 2.05453 -0.00000 0.00000 -0.00000 -0.00000 2.05453 A38 2.14004 -0.00000 0.00000 -0.00000 -0.00000 2.14004 A39 2.05210 -0.00000 0.00000 -0.00000 -0.00000 2.05210 A40 2.03362 0.00000 0.00000 -0.00000 -0.00000 2.03362 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.16342 0.00000 0.00000 0.00000 0.00000 2.16342 A43 2.22609 -0.00000 0.00000 -0.00000 -0.00000 2.22609 A44 2.04278 0.00000 0.00000 -0.00000 -0.00000 2.04278 A45 2.01429 0.00000 0.00000 0.00000 0.00000 2.01429 A46 1.96825 0.00000 0.00000 -0.00000 -0.00000 1.96825 A47 2.19335 0.00000 0.00000 0.00000 0.00000 2.19335 A48 2.12024 -0.00000 0.00000 0.00000 0.00000 2.12024 A49 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A50 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10017 A51 2.22961 0.00000 0.00000 0.00000 0.00000 2.22961 A52 1.99306 -0.00000 0.00000 -0.00000 -0.00000 1.99306 A53 2.10157 -0.00000 0.00000 -0.00000 -0.00000 2.10157 A54 2.18851 0.00000 0.00000 0.00000 0.00000 2.18851 A55 2.12087 0.00000 0.00000 0.00000 0.00000 2.12087 A56 2.07865 -0.00000 0.00000 -0.00000 -0.00000 2.07865 A57 2.08366 -0.00000 0.00000 -0.00000 -0.00000 2.08366 A58 2.10324 0.00000 0.00000 0.00000 0.00000 2.10324 A59 2.10828 0.00000 0.00000 0.00000 0.00000 2.10828 A60 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07165 A61 2.08848 0.00000 0.00000 0.00000 0.00000 2.08848 A62 2.09983 -0.00000 0.00000 -0.00000 -0.00000 2.09983 A63 2.09488 0.00000 0.00000 0.00000 0.00000 2.09488 A64 2.09907 -0.00000 0.00000 -0.00000 -0.00000 2.09907 A65 2.09150 0.00000 0.00000 0.00000 0.00000 2.09150 A66 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A67 2.08761 0.00000 0.00000 0.00000 0.00000 2.08761 A68 2.09416 0.00000 0.00000 -0.00000 -0.00000 2.09416 A69 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A70 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A71 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A73 3.14200 0.00000 0.00000 -0.00000 -0.00000 3.14200 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00594 0.00000 0.00000 0.00000 0.00000 -0.00594 D2 3.08046 0.00000 0.00000 0.00000 0.00000 3.08046 D3 0.00231 -0.00000 0.00000 0.00000 0.00000 0.00231 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13793 D5 -2.84931 -0.00000 0.00000 -0.00000 -0.00000 -2.84932 D6 -0.76889 0.00000 0.00000 -0.00000 -0.00000 -0.76889 D7 1.31659 -0.00000 0.00000 -0.00000 -0.00000 1.31659 D8 0.00314 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0.00000 -0.00000 -0.00000 0.00804 D27 -3.08098 -0.00000 0.00000 -0.00000 -0.00000 -3.08098 D28 -0.00635 0.00000 0.00000 0.00000 0.00000 -0.00634 D29 -3.13879 0.00000 0.00000 -0.00000 -0.00000 -3.13879 D30 1.21141 0.00000 0.00000 0.00000 0.00000 1.21141 D31 -0.89141 0.00000 0.00000 0.00000 0.00000 -0.89141 D32 -2.94889 0.00000 0.00000 0.00000 0.00000 -2.94889 D33 -2.99383 -0.00000 0.00000 0.00000 0.00000 -2.99383 D34 1.18653 0.00000 0.00000 0.00000 0.00000 1.18653 D35 -0.87095 -0.00000 0.00000 0.00000 0.00000 -0.87095 D36 -0.88908 -0.00000 0.00000 0.00000 0.00000 -0.88908 D37 -2.99190 0.00000 0.00000 0.00000 0.00000 -2.99190 D38 1.23380 -0.00000 0.00000 0.00000 0.00000 1.23380 D39 -0.06905 -0.00000 0.00000 0.00000 0.00000 -0.06905 D40 -3.12420 -0.00000 0.00000 0.00000 0.00000 -3.12420 D41 1.95869 -0.00000 0.00000 0.00000 0.00000 1.95869 D42 -1.09646 -0.00000 0.00000 0.00000 0.00000 -1.09646 D43 -2.21183 0.00000 0.00000 0.00000 0.00000 -2.21183 D44 1.01621 0.00000 0.00000 0.00000 0.00000 1.01622 D45 0.10710 -0.00000 0.00000 -0.00000 -0.00000 0.10710 D46 -3.02570 -0.00000 0.00000 -0.00000 -0.00000 -3.02571 D47 -1.94156 -0.00000 0.00000 -0.00000 -0.00000 -1.94156 D48 1.20882 -0.00000 0.00000 -0.00000 -0.00000 1.20882 D49 2.24751 -0.00000 0.00000 -0.00000 -0.00000 2.24751 D50 -0.88530 -0.00000 0.00000 -0.00000 -0.00000 -0.88530 D51 -3.08673 -0.00000 0.00000 -0.00000 -0.00000 -3.08673 D52 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D53 -0.02846 -0.00000 0.00000 0.00000 0.00000 -0.02846 D54 3.05321 0.00000 0.00000 0.00000 0.00000 3.05321 D55 0.03888 0.00000 0.00000 0.00000 0.00000 0.03888 D56 3.13427 0.00000 0.00000 0.00000 0.00000 3.13427 D57 -3.01772 0.00000 0.00000 0.00000 0.00000 -3.01772 D58 0.07767 -0.00000 0.00000 0.00000 0.00000 0.07767 D59 3.13592 0.00000 0.00000 0.00000 0.00000 3.13592 D60 -0.05089 0.00000 0.00000 -0.00000 -0.00000 -0.05089 D61 0.05206 -0.00000 0.00000 -0.00000 -0.00000 0.05206 D62 -3.13475 -0.00000 0.00000 -0.00000 -0.00000 -3.13475 D63 -3.10158 -0.00000 0.00000 -0.00000 -0.00000 -3.10158 D64 0.08206 -0.00000 0.00000 0.00000 0.00000 0.08206 D65 0.08592 -0.00000 0.00000 0.00000 0.00000 0.08592 D66 -3.01363 0.00000 0.00000 0.00000 0.00000 -3.01363 D67 -0.03782 -0.00000 0.00000 -0.00000 -0.00000 -0.03782 D68 3.05958 -0.00000 0.00000 -0.00000 -0.00000 3.05958 D69 3.05048 -0.00000 0.00000 -0.00000 -0.00000 3.05048 D70 -0.04363 0.00000 0.00000 -0.00000 -0.00000 -0.04363 D71 0.08518 -0.00000 0.00000 0.00000 0.00000 0.08518 D72 -3.11610 0.00000 0.00000 0.00000 0.00000 -3.11610 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01683 -0.00000 0.00000 0.00000 0.00000 0.01683 D75 0.00174 0.00000 0.00000 -0.00000 -0.00000 0.00174 D76 3.13365 -0.00000 0.00000 0.00000 0.00000 3.13365 D77 -3.13332 0.00000 0.00000 -0.00001 -0.00001 -3.13333 D78 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D79 -3.08870 -0.00000 0.00000 -0.00005 -0.00005 -3.08876 D80 0.05394 -0.00000 0.00000 -0.00005 -0.00005 0.05389 D81 0.06312 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0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D106 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-5.542994D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232999 5.345030 7.761934 2 9 0 -0.190510 7.364944 1.404124 3 9 0 2.984915 10.101591 4.850506 4 8 0 2.750461 5.900376 5.089310 5 1 0 1.807522 5.708601 5.015880 6 7 0 4.881590 6.221713 1.538578 7 7 0 4.823720 8.230834 2.567274 8 7 0 4.701907 7.230231 3.467401 9 7 0 1.897491 7.717778 8.766771 10 7 0 -0.126128 9.166922 15.928867 11 6 0 4.932422 7.573725 1.431008 12 6 0 4.726903 6.044485 2.835254 13 6 0 4.432869 7.515271 4.852067 14 6 0 2.936214 7.293472 5.171724 15 6 0 2.054723 8.057728 4.143425 16 6 0 1.276309 7.346427 3.231460 17 6 0 0.556276 8.057436 2.289051 18 6 0 0.540318 9.448878 2.264298 19 6 0 1.343751 10.158558 3.141666 20 6 0 2.091765 9.443497 4.033642 21 6 0 2.580970 7.822247 6.499324 22 6 0 2.227455 7.106035 7.620356 23 6 0 1.797238 5.503446 9.373221 24 6 0 1.660104 6.849269 9.749259 25 6 0 1.279791 7.324116 11.084756 26 6 0 1.086429 6.437879 12.147339 27 6 0 0.724756 6.907747 13.396083 28 6 0 0.552445 8.280027 13.595319 29 6 0 0.745444 9.175296 12.538756 30 6 0 1.106548 8.695446 11.294974 31 6 0 0.178040 8.769365 14.883566 32 1 0 5.059802 8.087038 0.492427 33 1 0 4.632995 5.108155 3.356886 34 1 0 1.257851 6.267782 3.199762 35 1 0 -0.142559 9.934013 1.572894 36 1 0 2.587619 8.896364 6.618275 37 1 0 1.651100 4.629204 9.985859 38 1 0 1.220018 5.374653 12.011952 39 1 0 0.576691 6.220009 14.215260 40 1 0 0.611389 10.235039 12.697903 41 1 0 1.257392 9.376963 10.471300 42 1 0 4.710496 8.546200 5.035050 43 1 0 5.017472 6.852215 5.486242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097548 0.000000 3 F 5.627315 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802503 4.447515 4.551040 0.965040 0.000000 6 N 6.820100 5.201082 5.442398 4.153633 4.669562 7 N 6.482607 5.219692 3.477655 4.011247 4.631931 8 N 5.300236 5.311404 3.620186 2.864829 3.618095 9 N 2.598499 7.661124 4.711920 4.189777 4.256063 10 N 9.320469 14.636237 11.544795 11.680800 11.610007 11 C 7.234265 5.127255 4.677163 4.576486 5.108326 12 C 5.566056 5.288922 4.853440 3.001310 3.659335 13 C 4.244609 5.769449 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407840 1.951935 15 C 4.525939 3.608988 2.354272 2.456200 2.518072 16 C 5.044407 2.343300 3.623751 2.777732 2.479681 17 C 6.334114 1.349196 4.078959 4.160386 3.810282 18 C 7.066169 2.369977 3.618087 5.045522 4.813179 19 C 6.731099 3.630053 2.369978 4.889199 4.850761 20 C 5.542341 4.055062 1.377705 3.755267 3.872343 21 C 2.802119 5.818186 2.842039 2.389656 2.695612 22 C 1.766696 6.674963 4.149599 2.851902 2.985375 23 C 1.676672 8.421569 6.558084 4.406595 4.362180 24 C 2.557422 8.563409 6.027480 4.878976 4.871112 25 C 3.983282 9.791735 7.034749 6.335241 6.302352 26 C 4.662695 10.858485 8.382769 7.271430 7.204827 27 C 6.038254 12.035523 9.398715 8.609341 8.534526 28 C 6.742911 12.248044 9.257795 9.101989 9.044016 29 C 6.300936 11.319603 8.061169 8.380898 8.351027 30 C 4.997655 10.063871 6.858329 7.001795 6.988536 31 C 8.164960 13.557417 10.503126 10.525013 10.459192 32 H 8.267717 5.377582 5.230337 5.589801 6.057715 33 H 5.022006 5.672088 5.466395 2.678216 3.331080 34 H 4.755607 2.554570 4.517278 2.435830 1.978158 35 H 8.062646 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103328 2.176103 3.367521 3.652130 37 H 2.407666 9.193583 7.622200 5.176936 5.088247 38 H 4.369172 10.884707 8.760429 7.109262 7.028634 39 H 6.719699 12.885056 10.419445 9.386714 9.295433 40 H 7.134816 11.680322 8.199578 9.014190 8.996268 41 H 4.954691 9.399911 5.924758 6.578885 6.597055 42 H 4.880715 6.212798 2.330436 3.293185 4.059507 43 H 3.899189 6.636991 3.885086 2.490560 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961774 6.874577 6.015461 0.000000 10 N 15.518760 14.279686 13.503660 7.582260 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781474 14.308887 13 C 3.585227 2.425917 1.439071 4.668411 12.091647 14 C 4.258275 3.350297 2.454870 3.766078 11.340365 15 C 4.259971 3.190856 2.854705 4.638493 12.036738 16 C 4.138706 3.715837 3.435680 5.582423 12.903689 17 C 4.758301 4.280018 4.388512 6.623828 13.701869 18 C 5.457830 4.463514 4.867102 6.864458 13.683717 19 C 5.530366 4.019481 4.467484 6.156773 12.909547 20 C 4.938457 3.329319 3.468719 5.041663 12.103385 21 C 5.697680 4.545095 3.747187 2.370522 9.902162 22 C 6.694362 5.791321 4.835842 1.340661 8.877948 23 C 8.450489 7.932159 6.804233 2.298064 7.752219 24 C 8.842346 7.968570 6.989953 1.332645 6.837375 25 C 10.262444 9.269793 8.351274 2.430962 5.370098 26 C 11.269241 10.438376 9.436145 3.704619 4.818498 27 C 12.583733 11.653977 10.700488 4.843757 3.498982 28 C 12.974712 11.826411 10.995218 5.043822 2.586985 29 C 12.117561 10.814564 10.085948 4.204693 3.500366 30 C 10.749770 9.497683 8.737526 2.823692 4.818168 31 C 14.377156 13.174346 12.375908 6.440304 1.158976 32 H 2.146073 2.093179 3.116517 8.865739 16.320040 33 H 2.146638 3.226606 2.126069 6.599998 14.041992 34 H 3.986620 4.119349 3.586010 5.788197 13.128235 35 H 6.246954 5.343551 5.862461 7.799062 14.376462 36 H 6.182182 4.674792 4.144178 2.545855 9.701792 37 H 9.183066 8.835873 7.652650 3.329590 7.685621 38 H 11.127272 10.504588 9.411486 4.059606 5.615660 39 H 13.387697 12.560105 11.556575 5.802917 3.480617 40 H 12.604441 11.153036 10.533915 4.841947 3.481945 41 H 10.143172 8.746768 8.094921 2.463339 5.634117 42 H 4.202122 2.490420 2.046795 4.746054 11.935388 43 H 4.000006 3.233961 2.078026 4.609268 11.868569 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513405 0.000000 14 C 4.249275 3.197754 1.546399 0.000000 15 C 3.984045 3.592354 2.540081 1.555157 0.000000 16 C 4.081722 3.709263 3.552287 2.553961 1.394116 17 C 4.485629 4.663093 4.678778 3.815436 2.384124 18 C 4.847798 5.426175 5.058393 4.340417 2.785649 19 C 4.741969 5.335279 4.410792 3.855618 2.433616 20 C 4.282415 4.464680 3.141439 2.575060 1.390604 21 C 5.592755 4.603355 2.497443 1.472522 2.425417 22 C 6.770790 5.501939 3.562969 2.556026 3.608962 23 C 8.786021 7.184753 5.606677 4.706807 5.825927 24 C 8.968065 7.606340 5.666946 4.772798 5.748172 25 C 10.324672 9.031851 6.987479 6.140734 7.022876 26 C 11.442096 10.006136 8.098175 7.267252 8.223390 27 C 12.700826 11.326673 9.333777 8.525222 9.418224 28 C 12.948108 11.755967 9.596197 8.809801 9.573116 29 C 11.978225 10.945865 8.685504 7.912894 8.569992 30 C 10.639238 9.576087 7.346311 6.542736 7.242263 31 C 14.317995 13.163546 10.968468 10.203217 10.926069 32 H 1.077335 3.125969 4.441443 5.199538 4.728757 33 H 3.142880 1.075933 2.840743 3.308824 3.995762 34 H 4.282108 3.495290 3.790393 2.785244 2.174722 35 H 5.598797 6.358745 6.126812 5.422442 3.867315 36 H 5.844245 5.198172 2.903766 2.187073 2.666865 37 H 9.624071 7.911684 6.513328 5.650286 6.786142 38 H 11.426908 9.846761 8.134409 7.308619 8.355198 39 H 13.573578 12.114438 10.208682 9.407721 10.344257 40 H 12.357056 11.479113 9.141006 8.408388 8.944439 41 H 9.923930 9.025083 6.717540 5.936740 6.512920 42 H 3.739528 3.331358 1.083224 2.176254 2.843718 43 H 4.119797 2.786502 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550701 4.677724 4.974498 4.273515 2.991214 22 C 4.497208 5.667524 6.084629 5.491584 4.283300 23 C 6.433442 7.632059 8.226972 7.791534 6.642429 24 C 6.547990 7.637592 8.002283 7.396740 6.291632 25 C 7.853328 8.855826 9.102852 8.433910 7.407381 26 C 8.964062 10.004493 10.345959 9.747401 8.710714 27 C 10.189024 11.167647 11.419632 10.775157 9.795614 28 C 10.430971 11.308460 11.391154 10.650536 9.754427 29 C 9.500123 10.312219 10.280147 9.467317 8.615189 30 C 8.177342 9.045248 9.079724 8.286941 7.365947 31 C 11.789933 12.620290 12.642741 11.881118 11.038009 32 H 4.729231 4.848760 5.041812 5.011855 4.815539 33 H 4.036451 5.143751 6.065116 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948715 4.855135 4.842915 3.902198 2.688039 37 H 7.290108 8.496604 9.169820 8.804044 7.668148 38 H 8.999339 10.108050 10.586692 10.078841 8.998270 39 H 11.063550 12.066939 12.379515 11.778159 10.786643 40 H 9.919664 10.634340 10.463422 9.584564 8.825388 41 H 7.519223 8.317567 8.238583 7.371696 6.491846 42 H 4.060300 5.003694 5.087463 4.185639 2.943758 43 H 4.395974 5.619329 6.096597 5.470390 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515219 2.218117 1.404084 0.000000 25 C 4.792430 3.598290 2.551851 1.467539 0.000000 26 C 6.004182 4.716137 3.012333 2.499826 1.397100 27 C 7.200495 5.971301 4.393825 3.765318 2.413226 28 C 7.394432 6.315386 5.204328 4.250430 2.783114 29 C 6.455590 5.537947 4.960783 3.745437 2.413816 30 C 5.092608 4.157581 3.789335 2.470634 1.398124 31 C 8.773062 7.727935 6.606961 5.678414 4.211122 32 H 6.503655 7.732524 9.807536 9.938760 11.272442 33 H 4.631632 5.287280 6.662886 7.261680 8.710593 34 H 3.879963 4.602658 6.243937 6.587553 7.955467 35 H 6.012227 7.084224 9.178117 8.922902 9.965448 36 H 1.080704 2.083065 4.441432 3.854082 4.912416 37 H 4.818310 3.473108 1.077488 2.232655 2.933938 38 H 6.183201 4.826875 2.704195 2.736411 2.159554 39 H 8.131419 6.855860 5.044655 4.638417 3.393148 40 H 6.937088 6.179305 5.903196 4.610612 3.394477 41 H 4.466050 3.771739 4.062185 2.659465 2.142663 42 H 2.683857 3.863078 6.046912 5.865854 7.061315 43 H 2.811377 3.521798 5.224719 5.426348 6.748060 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785012 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423542 13.663370 13.857824 12.841807 11.519262 33 H 9.571748 10.922378 11.468965 10.768539 9.397751 34 H 8.950836 10.230284 10.611991 9.794540 8.452746 35 H 11.205010 12.235126 12.155550 11.027889 9.879937 36 H 6.234443 7.305035 7.293898 6.206731 4.909731 37 H 2.874396 4.204699 5.250119 5.291922 4.306349 38 H 1.080104 2.124024 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139423 1.079656 42 H 8.256122 9.406249 9.520422 8.510171 7.224775 43 H 7.745644 8.999782 9.366549 8.566498 7.241147 31 32 33 34 35 31 C 0.000000 32 H 15.211904 0.000000 33 H 12.888577 4.154640 0.000000 34 H 11.997299 5.009410 3.572257 0.000000 35 H 13.365372 5.625236 7.019790 4.248423 0.000000 36 H 8.610298 6.655276 5.400994 4.512644 5.829790 37 H 6.580149 10.663072 7.284530 6.992189 10.106245 38 H 4.566831 12.441881 9.307502 8.857415 11.472502 39 H 2.665477 14.556793 11.644488 11.036642 13.196232 40 H 2.667042 13.167229 11.389155 10.313667 11.154589 41 H 4.582822 10.756400 8.957249 7.908368 9.025065 42 H 10.843718 4.579111 3.826537 4.525509 6.120841 43 H 10.742684 5.144391 2.779158 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585175 2.201494 0.000000 39 H 8.301861 4.644658 2.446030 0.000000 40 H 6.531417 6.313601 4.946141 4.292323 0.000000 41 H 4.104423 4.788723 4.288762 4.944385 2.472119 42 H 2.671296 7.015217 8.421360 10.333236 8.852919 43 H 3.371087 6.043243 7.693422 9.814071 9.103028 41 42 43 41 H 0.000000 42 H 6.493606 0.000000 43 H 6.735233 1.779717 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): 0.3356619 0.0584122 0.0556087 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 2821.9892761095 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 = 2821.9540859849 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= 0.000049 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 2304. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3302 223. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 2304. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 3045 2899. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.47D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001184 -0.000000248 -0.000000583 2 9 -0.000001738 0.000002895 0.000000628 3 9 0.000001005 -0.000000039 0.000000369 4 8 -0.000001605 0.000000066 -0.000000588 5 1 -0.000001770 0.000000709 -0.000000371 6 7 -0.000002408 -0.000000427 -0.000001125 7 7 -0.000000821 -0.000000632 -0.000000607 8 7 -0.000001232 -0.000000801 -0.000000840 9 7 0.000000636 -0.000000283 0.000000107 10 7 0.000003637 -0.000000761 0.000001053 11 6 -0.000001633 -0.000000426 -0.000000807 12 6 -0.000002197 -0.000000646 -0.000001114 13 6 -0.000000646 -0.000000956 -0.000000663 14 6 -0.000000693 -0.000000094 -0.000000270 15 6 -0.000000510 0.000000800 0.000000134 16 6 -0.000001244 0.000001480 0.000000177 17 6 -0.000001030 0.000002189 0.000000586 18 6 -0.000000134 0.000002213 0.000000942 19 6 0.000000581 0.000001397 0.000000897 20 6 0.000000387 0.000000814 0.000000476 21 6 0.000000034 -0.000000180 -0.000000085 22 6 -0.000000107 -0.000000210 -0.000000155 23 6 -0.000000671 -0.000000376 -0.000000394 24 6 0.000000331 -0.000000387 -0.000000021 25 6 0.000001051 -0.000000465 0.000000197 26 6 0.000000778 -0.000000602 0.000000026 27 6 0.000001454 -0.000000679 0.000000245 28 6 0.000002388 -0.000000624 0.000000620 29 6 0.000002643 -0.000000482 0.000000802 30 6 0.000001981 -0.000000409 0.000000582 31 6 0.000003065 -0.000000688 0.000000886 32 1 -0.000001535 -0.000000279 -0.000000717 33 1 -0.000002638 -0.000000716 -0.000001332 34 1 -0.000001932 0.000001508 -0.000000068 35 1 -0.000000034 0.000002821 0.000001246 36 1 0.000000768 -0.000000195 0.000000204 37 1 -0.000001025 -0.000000435 -0.000000572 38 1 0.000000061 -0.000000664 -0.000000285 39 1 0.000001236 -0.000000789 0.000000125 40 1 0.000003383 -0.000000436 0.000001107 41 1 0.000002180 -0.000000298 0.000000702 42 1 0.000000073 -0.000001176 -0.000000500 43 1 -0.000000888 -0.000001490 -0.000001014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003637 RMS 0.000001160 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 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= 2.27D-12 DEPred=-5.54D-12 R=-4.10D-01 Trust test=-4.10D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00089 0.00346 0.00512 0.00618 0.00961 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01973 0.02088 0.02119 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02326 0.02383 0.02478 0.02504 0.02517 Eigenvalues --- 0.02724 0.02939 0.03939 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07141 0.07338 Eigenvalues --- 0.07947 0.08365 0.09125 0.11870 0.12707 Eigenvalues --- 0.14211 0.15808 0.15870 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16099 Eigenvalues --- 0.16142 0.16756 0.20178 0.21427 0.22088 Eigenvalues --- 0.22718 0.23006 0.23188 0.23739 0.23818 Eigenvalues --- 0.24025 0.24399 0.24804 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33117 0.34248 0.34730 Eigenvalues --- 0.34949 0.35365 0.35519 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38014 0.40979 Eigenvalues --- 0.41089 0.41391 0.42084 0.42497 0.42970 Eigenvalues --- 0.44026 0.45216 0.45580 0.46210 0.46382 Eigenvalues --- 0.46631 0.47178 0.47474 0.47844 0.49753 Eigenvalues --- 0.50297 0.52079 0.52447 0.52611 0.53458 Eigenvalues --- 0.53977 0.54752 0.55082 0.57035 0.57640 Eigenvalues --- 0.60902 0.67164 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-4.71501994D-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= 8.93653451D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003553 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 3.33857 0.00000 0.00000 0.00000 0.00000 3.33857 R2 3.16845 0.00000 0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 -0.00000 0.00000 0.00000 0.00000 2.54961 R4 2.60348 -0.00000 0.00000 -0.00000 -0.00000 2.60348 R5 1.82366 0.00000 0.00000 0.00000 0.00000 1.82366 R6 2.66043 -0.00000 0.00000 0.00000 0.00000 2.66043 R7 2.56481 0.00000 0.00000 -0.00000 -0.00000 2.56481 R8 2.49036 0.00000 0.00000 0.00000 0.00000 2.49036 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48893 0.00000 0.00000 0.00000 0.00000 2.48893 R11 2.53972 -0.00000 0.00000 -0.00000 -0.00000 2.53972 R12 2.71945 0.00000 0.00000 0.00000 0.00000 2.71945 R13 2.53348 0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.51833 0.00000 0.00000 -0.00000 -0.00000 2.51833 R15 2.19015 -0.00000 0.00000 -0.00000 -0.00000 2.19015 R16 2.03587 0.00000 0.00000 0.00000 0.00000 2.03587 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92227 -0.00000 0.00000 0.00000 0.00000 2.92227 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05588 -0.00000 0.00000 0.00000 0.00000 2.05588 R21 2.93882 0.00000 0.00000 0.00000 0.00000 2.93882 R22 2.78266 -0.00000 0.00000 -0.00000 -0.00000 2.78266 R23 2.63450 0.00000 0.00000 -0.00000 -0.00000 2.63450 R24 2.62786 -0.00000 0.00000 -0.00000 -0.00000 2.62786 R25 2.61310 -0.00000 0.00000 0.00000 0.00000 2.61310 R26 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R27 2.63003 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R28 2.61775 -0.00000 0.00000 -0.00000 -0.00000 2.61775 R29 2.05252 0.00000 0.00000 0.00000 0.00000 2.05252 R30 2.58171 -0.00000 0.00000 -0.00000 -0.00000 2.58171 R31 2.60113 0.00000 0.00000 -0.00000 -0.00000 2.60113 R32 2.04223 0.00000 0.00000 0.00000 0.00000 2.04223 R33 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R34 2.03616 0.00000 0.00000 0.00000 0.00000 2.03616 R35 2.77325 -0.00000 0.00000 -0.00000 -0.00000 2.77325 R36 2.64014 -0.00000 0.00000 -0.00000 -0.00000 2.64014 R37 2.64207 -0.00000 0.00000 -0.00000 -0.00000 2.64207 R38 2.61230 -0.00000 0.00000 0.00000 0.00000 2.61230 R39 2.04110 0.00000 0.00000 0.00000 0.00000 2.04110 R40 2.64058 0.00000 0.00000 0.00000 0.00000 2.64058 R41 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R42 2.64229 0.00000 0.00000 0.00000 0.00000 2.64229 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R45 2.04086 -0.00000 0.00000 0.00000 0.00000 2.04086 R46 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 A1 1.55281 0.00000 0.00000 -0.00000 -0.00000 1.55281 A2 1.90712 -0.00000 0.00000 -0.00000 -0.00000 1.90712 A3 1.78887 0.00000 0.00000 0.00000 0.00000 1.78887 A4 1.78510 -0.00000 0.00000 -0.00000 -0.00000 1.78510 A5 1.91589 0.00000 0.00000 0.00000 0.00000 1.91589 A6 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A7 2.25339 -0.00000 0.00000 -0.00000 -0.00000 2.25339 A8 1.95723 0.00000 0.00000 -0.00000 -0.00000 1.95723 A9 2.01034 0.00000 0.00000 0.00000 0.00000 2.01034 A10 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A11 2.12192 0.00000 0.00000 0.00000 0.00000 2.12192 A12 1.92446 -0.00000 0.00000 -0.00000 -0.00000 1.92446 A13 2.21970 0.00000 0.00000 0.00000 0.00000 2.21970 A14 2.13902 0.00000 0.00000 -0.00000 -0.00000 2.13902 A15 1.92989 -0.00000 0.00000 0.00000 0.00000 1.92989 A16 1.87877 0.00000 0.00000 -0.00000 -0.00000 1.87877 A17 1.91740 -0.00000 0.00000 -0.00000 -0.00000 1.91740 A18 1.92798 0.00000 0.00000 -0.00000 -0.00000 1.92798 A19 1.88826 0.00000 0.00000 0.00000 0.00000 1.88826 A20 1.92181 0.00000 0.00000 0.00000 0.00000 1.92181 A21 1.83125 -0.00000 0.00000 0.00000 0.00000 1.83125 A22 1.95281 0.00000 0.00000 0.00000 0.00000 1.95281 A23 1.95658 0.00000 0.00000 -0.00000 -0.00000 1.95658 A24 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A25 1.94803 -0.00000 0.00000 -0.00000 -0.00000 1.94803 A26 1.85764 0.00000 0.00000 0.00000 0.00000 1.85764 A27 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A28 2.12566 -0.00000 0.00000 -0.00000 -0.00000 2.12566 A29 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 A30 2.06487 -0.00000 0.00000 0.00000 0.00000 2.06487 A31 2.13967 0.00000 0.00000 -0.00000 -0.00000 2.13967 A32 2.07712 0.00000 0.00000 -0.00000 -0.00000 2.07712 A33 2.06157 0.00000 0.00000 -0.00000 -0.00000 2.06157 A34 2.08879 -0.00000 0.00000 -0.00000 -0.00000 2.08879 A35 2.13195 -0.00000 0.00000 0.00000 0.00000 2.13195 A36 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A37 2.05453 0.00000 0.00000 0.00000 0.00000 2.05453 A38 2.14004 0.00000 0.00000 0.00000 0.00000 2.14004 A39 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 A40 2.03362 0.00000 0.00000 0.00000 0.00000 2.03362 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.16342 -0.00000 0.00000 -0.00000 -0.00000 2.16342 A43 2.22609 0.00000 0.00000 0.00000 0.00000 2.22609 A44 2.04278 -0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01429 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2.09488 A64 2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A65 2.09150 -0.00000 0.00000 -0.00000 -0.00000 2.09150 A66 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A67 2.08761 -0.00000 0.00000 -0.00000 -0.00000 2.08761 A68 2.09416 -0.00000 0.00000 0.00000 0.00000 2.09416 A69 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A70 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A71 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A72 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A73 3.14200 -0.00000 0.00000 0.00000 0.00000 3.14200 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00594 -0.00000 0.00000 -0.00000 -0.00000 -0.00594 D2 3.08046 -0.00000 0.00000 -0.00000 -0.00000 3.08046 D3 0.00231 0.00000 0.00000 -0.00000 -0.00000 0.00231 D4 3.13793 0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.84932 0.00000 0.00000 0.00000 0.00000 -2.84931 D6 -0.76889 -0.00000 0.00000 0.00000 0.00000 -0.76889 D7 1.31659 0.00000 0.00000 0.00000 0.00000 1.31659 D8 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D9 3.13666 -0.00000 0.00000 -0.00000 -0.00000 3.13666 D10 -0.01124 -0.00000 0.00000 -0.00000 -0.00000 -0.01124 D11 3.13337 -0.00000 0.00000 -0.00000 -0.00000 3.13337 D12 -0.01275 0.00000 0.00000 0.00000 0.00000 -0.01275 D13 -3.04142 0.00000 0.00000 -0.00000 -0.00000 -3.04142 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00595 D15 -3.12773 0.00000 0.00000 0.00000 0.00000 -3.12773 D16 0.01589 0.00000 0.00000 0.00000 0.00000 0.01589 D17 -3.12856 -0.00000 0.00000 0.00000 0.00000 -3.12856 D18 3.03232 0.00000 0.00000 0.00000 0.00000 3.03233 D19 -0.11212 0.00000 0.00000 0.00000 0.00000 -0.11212 D20 1.76021 0.00000 0.00000 0.00000 0.00000 1.76021 D21 -0.34729 0.00000 0.00000 0.00000 0.00000 -0.34728 D22 -2.43999 0.00000 0.00000 0.00000 0.00000 -2.43999 D23 -1.24429 0.00000 0.00000 0.00000 0.00000 -1.24429 D24 2.93140 0.00000 0.00000 0.00000 0.00000 2.93140 D25 0.83869 0.00000 0.00000 0.00000 0.00000 0.83870 D26 0.00804 0.00000 0.00000 0.00000 0.00000 0.00804 D27 -3.08098 0.00000 0.00000 0.00000 0.00000 -3.08098 D28 -0.00634 -0.00000 0.00000 -0.00000 -0.00000 -0.00635 D29 -3.13879 -0.00000 0.00000 0.00000 0.00000 -3.13879 D30 1.21141 -0.00000 0.00000 -0.00000 -0.00000 1.21141 D31 -0.89141 -0.00000 0.00000 -0.00000 -0.00000 -0.89141 D32 -2.94889 -0.00000 0.00000 -0.00000 -0.00000 -2.94889 D33 -2.99383 0.00000 0.00000 -0.00000 -0.00000 -2.99383 D34 1.18653 -0.00000 0.00000 -0.00000 -0.00000 1.18653 D35 -0.87095 0.00000 0.00000 -0.00000 -0.00000 -0.87095 D36 -0.88908 0.00000 0.00000 -0.00000 -0.00000 -0.88908 D37 -2.99190 -0.00000 0.00000 -0.00000 -0.00000 -2.99190 D38 1.23380 0.00000 0.00000 -0.00000 -0.00000 1.23380 D39 -0.06905 0.00000 0.00000 -0.00000 -0.00000 -0.06905 D40 -3.12420 0.00000 0.00000 -0.00000 -0.00000 -3.12420 D41 1.95869 0.00000 0.00000 -0.00000 -0.00000 1.95869 D42 -1.09646 0.00000 0.00000 -0.00000 -0.00000 -1.09646 D43 -2.21183 -0.00000 0.00000 -0.00000 -0.00000 -2.21183 D44 1.01622 -0.00000 0.00000 -0.00000 -0.00000 1.01621 D45 0.10710 0.00000 0.00000 0.00000 0.00000 0.10710 D46 -3.02571 0.00000 0.00000 0.00000 0.00000 -3.02570 D47 -1.94156 0.00000 0.00000 0.00000 0.00000 -1.94156 D48 1.20882 0.00000 0.00000 0.00000 0.00000 1.20882 D49 2.24751 0.00000 0.00000 0.00000 0.00000 2.24751 D50 -0.88530 0.00000 0.00000 0.00000 0.00000 -0.88530 D51 -3.08673 0.00000 0.00000 0.00000 0.00000 -3.08673 D52 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D53 -0.02846 -0.00000 0.00000 -0.00000 -0.00000 -0.02846 D54 3.05321 -0.00000 0.00000 -0.00000 -0.00000 3.05321 D55 0.03888 -0.00000 0.00000 -0.00000 -0.00000 0.03888 D56 3.13427 -0.00000 0.00000 -0.00000 -0.00000 3.13427 D57 -3.01772 -0.00000 0.00000 -0.00000 -0.00000 -3.01772 D58 0.07767 0.00000 0.00000 -0.00000 -0.00000 0.07767 D59 3.13592 -0.00000 0.00000 -0.00000 -0.00000 3.13592 D60 -0.05089 -0.00000 0.00000 0.00000 0.00000 -0.05089 D61 0.05206 0.00000 0.00000 -0.00000 -0.00000 0.05206 D62 -3.13475 0.00000 0.00000 0.00000 0.00000 -3.13475 D63 -3.10158 0.00000 0.00000 0.00000 0.00000 -3.10158 D64 0.08206 0.00000 0.00000 -0.00000 -0.00000 0.08206 D65 0.08592 0.00000 0.00000 -0.00000 -0.00000 0.08592 D66 -3.01363 -0.00000 0.00000 -0.00000 -0.00000 -3.01363 D67 -0.03782 0.00000 0.00000 0.00000 0.00000 -0.03782 D68 3.05958 0.00000 0.00000 0.00000 0.00000 3.05958 D69 3.05048 0.00000 0.00000 0.00000 0.00000 3.05048 D70 -0.04363 -0.00000 0.00000 0.00000 0.00000 -0.04363 D71 0.08518 0.00000 0.00000 -0.00000 -0.00000 0.08517 D72 -3.11610 -0.00000 0.00000 -0.00000 -0.00000 -3.11610 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01683 0.00000 0.00000 -0.00000 -0.00000 0.01683 D75 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D76 3.13365 0.00000 0.00000 -0.00000 -0.00000 3.13365 D77 -3.13333 -0.00000 0.00000 0.00001 0.00001 -3.13332 D78 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D79 -3.08876 0.00000 0.00000 0.00006 0.00006 -3.08870 D80 0.05389 0.00000 0.00000 0.00006 0.00006 0.05395 D81 0.06307 0.00000 0.00000 0.00006 0.00006 0.06313 D82 -3.07747 0.00000 0.00000 0.00006 0.00006 -3.07741 D83 -3.13849 -0.00000 0.00000 -0.00000 -0.00000 -3.13849 D84 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D85 0.00205 -0.00000 0.00000 0.00000 0.00000 0.00205 D86 -3.13503 0.00000 0.00000 0.00001 0.00001 -3.13503 D87 3.13865 -0.00000 0.00000 0.00000 0.00000 3.13865 D88 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D89 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D90 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D91 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D94 -0.00379 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D97 3.13939 -0.00000 0.00000 -0.00000 -0.00000 3.13939 D98 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D106 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 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=-6.570104D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232976 5.345029 7.761930 2 9 0 -0.190502 7.364971 1.404111 3 9 0 2.984928 10.101590 4.850510 4 8 0 2.750444 5.900376 5.089307 5 1 0 1.807504 5.708608 5.015873 6 7 0 4.881588 6.221699 1.538583 7 7 0 4.823731 8.230820 2.567280 8 7 0 4.701905 7.230218 3.467407 9 7 0 1.897485 7.717779 8.766771 10 7 0 -0.126113 9.166917 15.928875 11 6 0 4.932432 7.573711 1.431015 12 6 0 4.726894 6.044472 2.835258 13 6 0 4.432864 7.515259 4.852071 14 6 0 2.936206 7.293471 5.171723 15 6 0 2.054725 8.057735 4.143422 16 6 0 1.276309 7.346440 3.231453 17 6 0 0.556285 8.057456 2.289041 18 6 0 0.540337 9.448898 2.264290 19 6 0 1.343772 10.158570 3.141663 20 6 0 2.091777 9.443504 4.033641 21 6 0 2.580963 7.822246 6.499323 22 6 0 2.227444 7.106036 7.620354 23 6 0 1.797219 5.503446 9.373217 24 6 0 1.660095 6.849270 9.749258 25 6 0 1.279787 7.324117 11.084756 26 6 0 1.086489 6.437883 12.147354 27 6 0 0.724822 6.907750 13.396100 28 6 0 0.552451 8.280025 13.595323 29 6 0 0.745387 9.175289 12.538745 30 6 0 1.106486 8.695441 11.294961 31 6 0 0.178051 8.769361 14.883571 32 1 0 5.059820 8.087024 0.492435 33 1 0 4.632976 5.108143 3.356890 34 1 0 1.257844 6.267795 3.199752 35 1 0 -0.142533 9.934039 1.572884 36 1 0 2.587619 8.896363 6.618275 37 1 0 1.651072 4.629206 9.985855 38 1 0 1.220129 5.374662 12.011978 39 1 0 0.576807 6.220016 14.215289 40 1 0 0.611285 10.235028 12.697881 41 1 0 1.257281 9.376954 10.471276 42 1 0 4.710498 8.546186 5.035055 43 1 0 5.017460 6.852199 5.486248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097554 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802506 4.447516 4.551040 0.965040 0.000000 6 N 6.820098 5.201082 5.442401 4.153633 4.669561 7 N 6.482606 5.219692 3.477659 4.011248 4.631931 8 N 5.300234 5.311403 3.620188 2.864829 3.618094 9 N 2.598499 7.661131 4.711920 4.189777 4.256066 10 N 9.320467 14.636254 11.544798 11.680800 11.610012 11 C 7.234263 5.127255 4.677167 4.576486 5.108326 12 C 5.566052 5.288921 4.853441 3.001309 3.659334 13 C 4.244606 5.769448 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407841 1.951935 15 C 4.525941 3.608988 2.354272 2.456200 2.518072 16 C 5.044411 2.343300 3.623751 2.777733 2.479682 17 C 6.334118 1.349196 4.078959 4.160386 3.810282 18 C 7.066173 2.369977 3.618088 5.045523 4.813179 19 C 6.731102 3.630053 2.369978 4.889199 4.850761 20 C 5.542343 4.055062 1.377704 3.755267 3.872343 21 C 2.802119 5.818187 2.842038 2.389656 2.695613 22 C 1.766697 6.674968 4.149598 2.851902 2.985377 23 C 1.676672 8.421578 6.558084 4.406595 4.362184 24 C 2.557422 8.563419 6.027479 4.878976 4.871116 25 C 3.983281 9.791748 7.034749 6.335241 6.302356 26 C 4.662694 10.858521 8.382766 7.271430 7.204841 27 C 6.038253 12.035559 9.398713 8.609342 8.534539 28 C 6.742910 12.248059 9.257796 9.101989 9.044020 29 C 6.300935 11.319595 8.061175 8.380897 8.351022 30 C 4.997654 10.063859 6.858334 7.001795 6.988530 31 C 8.164958 13.557434 10.503129 10.525013 10.459197 32 H 8.267717 5.377583 5.230342 5.589802 6.057716 33 H 5.022001 5.672086 5.466395 2.678214 3.331077 34 H 4.755612 2.554570 4.517278 2.435830 1.978159 35 H 8.062651 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103329 2.176102 3.367520 3.652130 37 H 2.407667 9.193592 7.622200 5.176937 5.088251 38 H 4.369170 10.884762 8.760421 7.109262 7.028656 39 H 6.719698 12.885107 10.419441 9.386715 9.295451 40 H 7.134815 11.680297 8.199586 9.014189 8.996258 41 H 4.954690 9.399874 5.924767 6.578885 6.597039 42 H 4.880713 6.212796 2.330436 3.293185 4.059507 43 H 3.899185 6.636991 3.885086 2.490561 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961772 6.874577 6.015459 0.000000 10 N 15.518758 14.279686 13.503657 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781471 14.308883 13 C 3.585227 2.425917 1.439071 4.668408 12.091643 14 C 4.258276 3.350298 2.454870 3.766078 11.340366 15 C 4.259973 3.190858 2.854705 4.638497 12.036745 16 C 4.138706 3.715838 3.435679 5.582428 12.903699 17 C 4.758302 4.280019 4.388511 6.623834 13.701884 18 C 5.457832 4.463516 4.867101 6.864465 13.683732 19 C 5.530368 4.019484 4.467484 6.156777 12.909560 20 C 4.938459 3.329322 3.468720 5.041666 12.103393 21 C 5.697681 4.545096 3.747187 2.370522 9.902164 22 C 6.694361 5.791321 4.835841 1.340661 8.877948 23 C 8.450486 7.932158 6.804230 2.298064 7.752217 24 C 8.842344 7.968568 6.989949 1.332645 6.837374 25 C 10.262442 9.269792 8.351271 2.430962 5.370098 26 C 11.269230 10.438363 9.436128 3.704618 4.818498 27 C 12.583723 11.653965 10.700473 4.843756 3.498982 28 C 12.974710 11.826410 10.995215 5.043823 2.586985 29 C 12.117566 10.814574 10.085956 4.204695 3.500366 30 C 10.749777 9.497694 8.737535 2.823694 4.818168 31 C 14.377154 13.174346 12.375905 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865740 16.320041 33 H 2.146638 3.226606 2.126069 6.599994 14.041986 34 H 3.986619 4.119349 3.586008 5.788203 13.128244 35 H 6.246955 5.343552 5.862461 7.799070 14.376481 36 H 6.182183 4.674794 4.144178 2.545855 9.701794 37 H 9.183065 8.835873 7.652648 3.329589 7.685615 38 H 11.127252 10.504565 9.411458 4.059602 5.615661 39 H 13.387681 12.560088 11.556553 5.802916 3.480617 40 H 12.604452 11.153054 10.533931 4.841950 3.481944 41 H 10.143186 8.746790 8.094942 2.463344 5.634118 42 H 4.202122 2.490420 2.046795 4.746051 11.935385 43 H 4.000006 3.233960 2.078026 4.609263 11.868560 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249276 3.197754 1.546399 0.000000 15 C 3.984047 3.592354 2.540080 1.555157 0.000000 16 C 4.081723 3.709262 3.552287 2.553961 1.394116 17 C 4.485630 4.663093 4.678778 3.815436 2.384124 18 C 4.847800 5.426175 5.058392 4.340417 2.785649 19 C 4.741971 5.335279 4.410791 3.855618 2.433616 20 C 4.282418 4.464681 3.141439 2.575060 1.390604 21 C 5.592756 4.603354 2.497442 1.472522 2.425418 22 C 6.770790 5.501937 3.562967 2.556026 3.608964 23 C 8.786019 7.184749 5.606673 4.706807 5.825930 24 C 8.968064 7.606336 5.666942 4.772798 5.748175 25 C 10.324671 9.031847 6.987474 6.140734 7.022880 26 C 11.442085 10.006121 8.098156 7.267249 8.223402 27 C 12.700817 11.326659 9.333760 8.525220 9.418236 28 C 12.948108 11.755963 9.596193 8.809801 9.573122 29 C 11.978233 10.945870 8.685513 7.912897 8.569991 30 C 10.639247 9.576093 7.346322 6.542739 7.242261 31 C 14.317995 13.163542 10.968464 10.203218 10.926076 32 H 1.077335 3.125969 4.441443 5.199539 4.728759 33 H 3.142880 1.075933 2.840743 3.308823 3.995760 34 H 4.282108 3.495288 3.790393 2.785244 2.174722 35 H 5.598798 6.358745 6.126812 5.422442 3.867315 36 H 5.844247 5.198172 2.903765 2.187073 2.666865 37 H 9.624070 7.911681 6.513326 5.650287 6.786145 38 H 11.426888 9.846737 8.134377 7.308613 8.355214 39 H 13.573563 12.114419 10.208657 9.407718 10.344272 40 H 12.357070 11.479126 9.141025 8.408392 8.944434 41 H 9.923947 9.025099 6.717566 5.936745 6.512910 42 H 3.739528 3.331359 1.083224 2.176254 2.843717 43 H 4.119796 2.786503 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550702 4.677725 4.974500 4.273516 2.991215 22 C 4.497211 5.667528 6.084633 5.491587 4.283302 23 C 6.433448 7.632066 8.226979 7.791538 6.642432 24 C 6.547996 7.637600 8.002291 7.396746 6.291636 25 C 7.853336 8.855837 9.102862 8.433917 7.407385 26 C 8.964085 10.004523 10.345987 9.747420 8.710724 27 C 10.189046 11.167676 11.419661 10.775176 9.795625 28 C 10.430981 11.308473 11.391168 10.650546 9.754433 29 C 9.500119 10.312213 10.280142 9.467315 8.615190 30 C 8.177335 9.045238 9.079715 8.286937 7.365946 31 C 11.789943 12.620303 12.642756 11.881129 11.038017 32 H 4.729233 4.848763 5.041815 5.011859 4.815543 33 H 4.036449 5.143749 6.065115 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948716 4.855136 4.842916 3.902199 2.688040 37 H 7.290114 8.496611 9.169827 8.804049 7.668151 38 H 8.999371 10.108094 10.586733 10.078867 8.998283 39 H 11.063580 12.066979 12.379555 11.778185 10.786657 40 H 9.919650 10.634321 10.463405 9.584555 8.825385 41 H 7.519201 8.317538 8.238555 7.371678 6.491838 42 H 4.060299 5.003692 5.087462 4.185638 2.943757 43 H 4.395974 5.619329 6.096596 5.470389 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792431 3.598290 2.551850 1.467538 0.000000 26 C 6.004180 4.716136 3.012332 2.499826 1.397100 27 C 7.200493 5.971300 4.393824 3.765317 2.413226 28 C 7.394433 6.315386 5.204326 4.250429 2.783114 29 C 6.455593 5.537948 4.960781 3.745437 2.413816 30 C 5.092612 4.157582 3.789333 2.470633 1.398124 31 C 8.773063 7.727935 6.606959 5.678413 4.211122 32 H 6.503656 7.732524 9.807535 9.938760 11.272442 33 H 4.631630 5.287276 6.662881 7.261674 8.710587 34 H 3.879965 4.602662 6.243943 6.587560 7.955475 35 H 6.012229 7.084228 9.178126 8.922912 9.965460 36 H 1.080704 2.083065 4.441432 3.854081 4.912416 37 H 4.818310 3.473109 1.077488 2.232654 2.933936 38 H 6.183195 4.826872 2.704195 2.736410 2.159553 39 H 8.131416 6.855859 5.044654 4.638416 3.393148 40 H 6.937094 6.179307 5.903193 4.610612 3.394477 41 H 4.466056 3.771742 4.062183 2.659465 2.142663 42 H 2.683857 3.863077 6.046909 5.865849 7.061311 43 H 2.811376 3.521795 5.224713 5.426340 6.748052 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423533 13.663363 13.857824 12.841816 11.519271 33 H 9.571732 10.922362 11.468959 10.768542 9.397756 34 H 8.950859 10.230306 10.611999 9.794535 8.452738 35 H 11.205045 12.235161 12.155566 11.027883 9.879927 36 H 6.234439 7.305033 7.293900 6.206737 4.909737 37 H 2.874394 4.204696 5.250114 5.291917 4.306344 38 H 1.080104 2.124025 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256099 9.406230 9.520418 8.510184 7.224790 43 H 7.745614 8.999755 9.366541 8.566509 7.241161 31 32 33 34 35 31 C 0.000000 32 H 15.211905 0.000000 33 H 12.888571 4.154640 0.000000 34 H 11.997309 5.009410 3.572255 0.000000 35 H 13.365390 5.625239 7.019789 4.248423 0.000000 36 H 8.610300 6.655278 5.400993 4.512645 5.829792 37 H 6.580144 10.663072 7.284526 6.992195 10.106253 38 H 4.566832 12.441865 9.307476 8.857450 11.472551 39 H 2.665477 14.556781 11.644467 11.036673 13.196280 40 H 2.667042 13.167244 11.389164 10.313652 11.154568 41 H 4.582822 10.756416 8.957262 7.908345 9.025032 42 H 10.843714 4.579111 3.826537 4.525508 6.120840 43 H 10.742676 5.144391 2.779159 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585167 2.201497 0.000000 39 H 8.301856 4.644656 2.446031 0.000000 40 H 6.531426 6.313595 4.946141 4.292323 0.000000 41 H 4.104434 4.788717 4.288762 4.944385 2.472119 42 H 2.671296 7.015215 8.421323 10.333207 8.852945 43 H 3.371086 6.043239 7.693373 9.814032 9.103053 41 42 43 41 H 0.000000 42 H 6.493641 0.000000 43 H 6.735268 1.779717 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): 0.3356622 0.0584122 0.0556087 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 2821.9890782263 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 = 2821.9538881042 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= -0.000054 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 766. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 2852 2705. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 766. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 2480 2402. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.60D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001226 -0.000000266 -0.000000571 2 9 -0.000001743 0.000002885 0.000000625 3 9 0.000001054 0.000000003 0.000000407 4 8 -0.000001635 0.000000081 -0.000000591 5 1 -0.000001760 0.000000691 -0.000000356 6 7 -0.000002477 -0.000000419 -0.000001130 7 7 -0.000000867 -0.000000651 -0.000000616 8 7 -0.000001230 -0.000000770 -0.000000809 9 7 0.000000604 -0.000000300 0.000000113 10 7 0.000003632 -0.000000760 0.000001054 11 6 -0.000001559 -0.000000434 -0.000000806 12 6 -0.000002158 -0.000000646 -0.000001140 13 6 -0.000000641 -0.000000956 -0.000000690 14 6 -0.000000698 -0.000000042 -0.000000325 15 6 -0.000000485 0.000000712 0.000000164 16 6 -0.000001199 0.000001495 0.000000218 17 6 -0.000001043 0.000002183 0.000000579 18 6 -0.000000155 0.000002193 0.000000920 19 6 0.000000558 0.000001547 0.000000854 20 6 0.000000342 0.000000700 0.000000487 21 6 0.000000031 -0.000000157 -0.000000040 22 6 -0.000000105 -0.000000224 -0.000000119 23 6 -0.000000593 -0.000000374 -0.000000431 24 6 0.000000360 -0.000000369 -0.000000058 25 6 0.000001025 -0.000000466 0.000000183 26 6 0.000000768 -0.000000606 0.000000024 27 6 0.000001424 -0.000000692 0.000000248 28 6 0.000002382 -0.000000617 0.000000652 29 6 0.000002674 -0.000000475 0.000000801 30 6 0.000001994 -0.000000405 0.000000579 31 6 0.000003079 -0.000000700 0.000000867 32 1 -0.000001541 -0.000000279 -0.000000713 33 1 -0.000002630 -0.000000713 -0.000001332 34 1 -0.000001927 0.000001507 -0.000000063 35 1 -0.000000026 0.000002813 0.000001256 36 1 0.000000754 -0.000000209 0.000000199 37 1 -0.000001020 -0.000000429 -0.000000603 38 1 0.000000030 -0.000000649 -0.000000267 39 1 0.000001226 -0.000000788 0.000000116 40 1 0.000003395 -0.000000431 0.000001109 41 1 0.000002198 -0.000000299 0.000000713 42 1 0.000000079 -0.000001187 -0.000000501 43 1 -0.000000890 -0.000001494 -0.000001006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003632 RMS 0.000001161 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 0.000000016 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= 2.23D-11 DEPred=-6.57D-12 R=-3.39D+00 Trust test=-3.39D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00089 0.00346 0.00512 0.00618 0.00961 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01973 0.02088 0.02119 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02326 0.02383 0.02478 0.02504 0.02517 Eigenvalues --- 0.02724 0.02939 0.03939 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07141 0.07338 Eigenvalues --- 0.07947 0.08365 0.09125 0.11870 0.12707 Eigenvalues --- 0.14211 0.15808 0.15870 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16099 Eigenvalues --- 0.16142 0.16756 0.20178 0.21427 0.22088 Eigenvalues --- 0.22718 0.23006 0.23188 0.23739 0.23818 Eigenvalues --- 0.24025 0.24399 0.24804 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33117 0.34248 0.34730 Eigenvalues --- 0.34949 0.35365 0.35519 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38014 0.40979 Eigenvalues --- 0.41089 0.41391 0.42084 0.42497 0.42970 Eigenvalues --- 0.44026 0.45216 0.45580 0.46210 0.46382 Eigenvalues --- 0.46631 0.47178 0.47474 0.47844 0.49753 Eigenvalues --- 0.50297 0.52079 0.52447 0.52611 0.53458 Eigenvalues --- 0.53977 0.54752 0.55082 0.57035 0.57640 Eigenvalues --- 0.60902 0.67164 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-6.09944298D-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= 8.93653451D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004046 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 3.33857 -0.00000 0.00000 -0.00000 -0.00000 3.33857 R2 3.16845 -0.00000 0.00000 0.00000 0.00000 3.16845 R3 2.54961 0.00000 0.00000 -0.00000 -0.00000 2.54961 R4 2.60348 0.00000 0.00000 0.00000 0.00000 2.60348 R5 1.82366 -0.00000 0.00000 -0.00000 -0.00000 1.82366 R6 2.66043 0.00000 0.00000 -0.00000 -0.00000 2.66043 R7 2.56481 -0.00000 0.00000 0.00000 0.00000 2.56481 R8 2.49036 -0.00000 0.00000 -0.00000 -0.00000 2.49036 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48893 -0.00000 0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 0.00000 0.00000 0.00000 0.00000 2.53972 R12 2.71945 -0.00000 0.00000 -0.00000 -0.00000 2.71945 R13 2.53348 -0.00000 0.00000 -0.00000 -0.00000 2.53348 R14 2.51833 -0.00000 0.00000 0.00000 0.00000 2.51833 R15 2.19015 -0.00000 0.00000 0.00000 0.00000 2.19015 R16 2.03587 -0.00000 0.00000 -0.00000 -0.00000 2.03587 R17 2.03322 -0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92227 0.00000 0.00000 -0.00000 -0.00000 2.92227 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05588 0.00000 0.00000 -0.00000 -0.00000 2.05588 R21 2.93882 -0.00000 0.00000 -0.00000 -0.00000 2.93882 R22 2.78266 0.00000 0.00000 0.00000 0.00000 2.78266 R23 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R24 2.62786 0.00000 0.00000 0.00000 0.00000 2.62786 R25 2.61310 0.00000 0.00000 -0.00000 -0.00000 2.61310 R26 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R27 2.63003 0.00000 0.00000 0.00000 0.00000 2.63003 R28 2.61775 0.00000 0.00000 0.00000 0.00000 2.61775 R29 2.05252 -0.00000 0.00000 -0.00000 -0.00000 2.05252 R30 2.58171 0.00000 0.00000 0.00000 0.00000 2.58171 R31 2.60113 -0.00000 0.00000 0.00000 0.00000 2.60113 R32 2.04223 -0.00000 0.00000 -0.00000 -0.00000 2.04223 R33 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R34 2.03616 -0.00000 0.00000 -0.00000 -0.00000 2.03616 R35 2.77325 0.00000 0.00000 0.00000 0.00000 2.77325 R36 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R37 2.64207 0.00000 0.00000 0.00000 0.00000 2.64207 R38 2.61230 0.00000 0.00000 -0.00000 -0.00000 2.61230 R39 2.04110 -0.00000 0.00000 -0.00000 -0.00000 2.04110 R40 2.64058 0.00000 0.00000 -0.00000 -0.00000 2.64058 R41 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R42 2.64229 0.00000 0.00000 0.00000 0.00000 2.64229 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R45 2.04086 0.00000 0.00000 -0.00000 -0.00000 2.04086 R46 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 A1 1.55281 -0.00000 0.00000 0.00000 0.00000 1.55281 A2 1.90712 0.00000 0.00000 0.00000 0.00000 1.90712 A3 1.78887 -0.00000 0.00000 -0.00000 -0.00000 1.78887 A4 1.78510 0.00000 0.00000 0.00000 0.00000 1.78510 A5 1.91589 -0.00000 0.00000 -0.00000 -0.00000 1.91589 A6 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A7 2.25339 0.00000 0.00000 0.00000 0.00000 2.25339 A8 1.95723 -0.00000 0.00000 0.00000 0.00000 1.95723 A9 2.01034 -0.00000 0.00000 -0.00000 -0.00000 2.01034 A10 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 -0.00000 0.00000 -0.00000 -0.00000 2.12192 A12 1.92446 0.00000 0.00000 0.00000 0.00000 1.92446 A13 2.21970 -0.00000 0.00000 -0.00000 -0.00000 2.21970 A14 2.13902 -0.00000 0.00000 0.00000 0.00000 2.13902 A15 1.92989 0.00000 0.00000 -0.00000 -0.00000 1.92989 A16 1.87877 -0.00000 0.00000 0.00000 0.00000 1.87877 A17 1.91740 0.00000 0.00000 0.00000 0.00000 1.91740 A18 1.92798 -0.00000 0.00000 0.00000 0.00000 1.92798 A19 1.88826 -0.00000 0.00000 -0.00000 -0.00000 1.88826 A20 1.92181 -0.00000 0.00000 -0.00000 -0.00000 1.92181 A21 1.83125 0.00000 0.00000 -0.00000 -0.00000 1.83125 A22 1.95281 -0.00000 0.00000 -0.00000 -0.00000 1.95281 A23 1.95658 -0.00000 0.00000 0.00000 0.00000 1.95658 A24 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A25 1.94803 0.00000 0.00000 0.00000 0.00000 1.94803 A26 1.85764 0.00000 0.00000 -0.00000 -0.00000 1.85764 A27 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A28 2.12566 0.00000 0.00000 0.00000 0.00000 2.12566 A29 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 A30 2.06487 0.00000 0.00000 -0.00000 -0.00000 2.06487 A31 2.13967 -0.00000 0.00000 0.00000 0.00000 2.13967 A32 2.07712 -0.00000 0.00000 0.00000 0.00000 2.07712 A33 2.06157 -0.00000 0.00000 0.00000 0.00000 2.06157 A34 2.08879 0.00000 0.00000 0.00000 0.00000 2.08879 A35 2.13195 0.00000 0.00000 -0.00000 -0.00000 2.13195 A36 2.08780 0.00000 0.00000 0.00000 0.00000 2.08780 A37 2.05453 -0.00000 0.00000 -0.00000 -0.00000 2.05453 A38 2.14004 -0.00000 0.00000 -0.00000 -0.00000 2.14004 A39 2.05210 -0.00000 0.00000 -0.00000 -0.00000 2.05210 A40 2.03362 0.00000 0.00000 -0.00000 -0.00000 2.03362 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.16342 0.00000 0.00000 0.00000 0.00000 2.16342 A43 2.22609 -0.00000 0.00000 -0.00000 -0.00000 2.22609 A44 2.04278 0.00000 0.00000 -0.00000 -0.00000 2.04278 A45 2.01429 0.00000 0.00000 0.00000 0.00000 2.01429 A46 1.96825 0.00000 0.00000 -0.00000 -0.00000 1.96825 A47 2.19335 0.00000 0.00000 0.00000 0.00000 2.19335 A48 2.12024 -0.00000 0.00000 0.00000 0.00000 2.12024 A49 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A50 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10017 A51 2.22961 0.00000 0.00000 0.00000 0.00000 2.22961 A52 1.99306 -0.00000 0.00000 -0.00000 -0.00000 1.99306 A53 2.10157 -0.00000 0.00000 -0.00000 -0.00000 2.10157 A54 2.18851 0.00000 0.00000 0.00000 0.00000 2.18851 A55 2.12087 0.00000 0.00000 0.00000 0.00000 2.12087 A56 2.07865 -0.00000 0.00000 -0.00000 -0.00000 2.07865 A57 2.08366 -0.00000 0.00000 -0.00000 -0.00000 2.08366 A58 2.10324 0.00000 0.00000 0.00000 0.00000 2.10324 A59 2.10828 0.00000 0.00000 0.00000 0.00000 2.10828 A60 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07165 A61 2.08848 0.00000 0.00000 0.00000 0.00000 2.08848 A62 2.09983 -0.00000 0.00000 -0.00000 -0.00000 2.09983 A63 2.09488 -0.00000 0.00000 0.00000 0.00000 2.09488 A64 2.09907 -0.00000 0.00000 -0.00000 -0.00000 2.09907 A65 2.09150 0.00000 0.00000 0.00000 0.00000 2.09150 A66 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A67 2.08761 0.00000 0.00000 0.00000 0.00000 2.08761 A68 2.09416 0.00000 0.00000 -0.00000 -0.00000 2.09416 A69 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A70 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A71 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A73 3.14200 0.00000 0.00000 -0.00000 -0.00000 3.14200 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00594 0.00000 0.00000 0.00000 0.00000 -0.00594 D2 3.08046 0.00000 0.00000 0.00000 0.00000 3.08046 D3 0.00231 -0.00000 0.00000 0.00000 0.00000 0.00231 D4 3.13792 -0.00000 0.00000 0.00001 0.00001 3.13793 D5 -2.84931 -0.00000 0.00000 -0.00000 -0.00000 -2.84932 D6 -0.76889 0.00000 0.00000 -0.00000 -0.00000 -0.76889 D7 1.31659 -0.00000 0.00000 -0.00000 -0.00000 1.31659 D8 0.00314 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0.00000 -0.00000 -0.00000 0.00804 D27 -3.08098 -0.00000 0.00000 -0.00000 -0.00000 -3.08098 D28 -0.00635 0.00000 0.00000 0.00000 0.00000 -0.00634 D29 -3.13879 0.00000 0.00000 -0.00000 -0.00000 -3.13879 D30 1.21141 0.00000 0.00000 0.00000 0.00000 1.21141 D31 -0.89141 0.00000 0.00000 0.00000 0.00000 -0.89140 D32 -2.94889 0.00000 0.00000 0.00000 0.00000 -2.94889 D33 -2.99383 -0.00000 0.00000 0.00000 0.00000 -2.99383 D34 1.18653 0.00000 0.00000 0.00000 0.00000 1.18653 D35 -0.87095 -0.00000 0.00000 0.00000 0.00000 -0.87095 D36 -0.88908 -0.00000 0.00000 0.00000 0.00000 -0.88908 D37 -2.99190 0.00000 0.00000 0.00000 0.00000 -2.99190 D38 1.23380 -0.00000 0.00000 0.00000 0.00000 1.23380 D39 -0.06905 -0.00000 0.00000 0.00000 0.00000 -0.06905 D40 -3.12420 -0.00000 0.00000 0.00000 0.00000 -3.12420 D41 1.95869 -0.00000 0.00000 0.00000 0.00000 1.95869 D42 -1.09646 -0.00000 0.00000 0.00000 0.00000 -1.09646 D43 -2.21183 0.00000 0.00000 0.00000 0.00000 -2.21183 D44 1.01621 0.00000 0.00000 0.00000 0.00000 1.01622 D45 0.10710 -0.00000 0.00000 -0.00000 -0.00000 0.10710 D46 -3.02570 -0.00000 0.00000 -0.00000 -0.00000 -3.02571 D47 -1.94156 -0.00000 0.00000 -0.00000 -0.00000 -1.94156 D48 1.20882 -0.00000 0.00000 -0.00000 -0.00000 1.20882 D49 2.24751 -0.00000 0.00000 -0.00000 -0.00000 2.24751 D50 -0.88530 -0.00000 0.00000 -0.00000 -0.00000 -0.88530 D51 -3.08673 -0.00000 0.00000 -0.00000 -0.00000 -3.08673 D52 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D53 -0.02846 -0.00000 0.00000 0.00000 0.00000 -0.02846 D54 3.05321 0.00000 0.00000 0.00000 0.00000 3.05321 D55 0.03888 0.00000 0.00000 0.00000 0.00000 0.03888 D56 3.13427 0.00000 0.00000 0.00000 0.00000 3.13427 D57 -3.01772 0.00000 0.00000 0.00000 0.00000 -3.01772 D58 0.07767 -0.00000 0.00000 0.00000 0.00000 0.07767 D59 3.13592 0.00000 0.00000 0.00000 0.00000 3.13592 D60 -0.05089 0.00000 0.00000 -0.00000 -0.00000 -0.05089 D61 0.05206 -0.00000 0.00000 -0.00000 -0.00000 0.05206 D62 -3.13475 -0.00000 0.00000 -0.00000 -0.00000 -3.13475 D63 -3.10158 -0.00000 0.00000 -0.00000 -0.00000 -3.10158 D64 0.08206 -0.00000 0.00000 0.00000 0.00000 0.08206 D65 0.08592 -0.00000 0.00000 0.00000 0.00000 0.08592 D66 -3.01363 0.00000 0.00000 0.00000 0.00000 -3.01363 D67 -0.03782 -0.00000 0.00000 -0.00000 -0.00000 -0.03782 D68 3.05958 -0.00000 0.00000 -0.00000 -0.00000 3.05958 D69 3.05048 -0.00000 0.00000 -0.00000 -0.00000 3.05048 D70 -0.04363 0.00000 0.00000 -0.00000 -0.00000 -0.04363 D71 0.08517 -0.00000 0.00000 0.00000 0.00000 0.08518 D72 -3.11610 0.00000 0.00000 0.00000 0.00000 -3.11610 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01683 -0.00000 0.00000 0.00000 0.00000 0.01683 D75 0.00174 -0.00000 0.00000 -0.00000 -0.00000 0.00174 D76 3.13365 -0.00000 0.00000 0.00000 0.00000 3.13365 D77 -3.13332 0.00000 0.00000 -0.00001 -0.00001 -3.13333 D78 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D79 -3.08870 -0.00000 0.00000 -0.00007 -0.00007 -3.08877 D80 0.05395 -0.00000 0.00000 -0.00006 -0.00006 0.05388 D81 0.06313 -0.00000 0.00000 -0.00007 -0.00007 0.06306 D82 -3.07741 -0.00000 0.00000 -0.00007 -0.00007 -3.07748 D83 -3.13849 0.00000 0.00000 0.00000 0.00000 -3.13849 D84 0.00762 -0.00000 0.00000 -0.00000 -0.00000 0.00762 D85 0.00205 0.00000 0.00000 -0.00000 -0.00000 0.00205 D86 -3.13503 -0.00000 0.00000 -0.00001 -0.00001 -3.13504 D87 3.13865 0.00000 0.00000 -0.00000 -0.00000 3.13865 D88 -0.00152 -0.00000 0.00000 -0.00000 -0.00000 -0.00152 D89 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D90 3.14110 -0.00000 0.00000 0.00000 0.00000 3.14110 D91 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13655 0.00000 0.00000 0.00001 0.00001 3.13655 D94 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00379 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14090 0.00000 0.00000 -0.00000 -0.00000 3.14090 D97 3.13939 0.00000 0.00000 0.00000 0.00000 3.13939 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00193 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D106 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 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 0.000040 0.000004 NO Predicted change in Energy=-8.515391D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233002 5.345030 7.761934 2 9 0 -0.190512 7.364941 1.404126 3 9 0 2.984913 10.101591 4.850505 4 8 0 2.750463 5.900376 5.089310 5 1 0 1.807525 5.708600 5.015881 6 7 0 4.881590 6.221714 1.538577 7 7 0 4.823718 8.230836 2.567273 8 7 0 4.701907 7.230233 3.467401 9 7 0 1.897492 7.717778 8.766772 10 7 0 -0.126131 9.166922 15.928866 11 6 0 4.932420 7.573727 1.431008 12 6 0 4.726904 6.044487 2.835253 13 6 0 4.432869 7.515273 4.852066 14 6 0 2.936215 7.293473 5.171724 15 6 0 2.054723 8.057727 4.143425 16 6 0 1.276308 7.346425 3.231461 17 6 0 0.556275 8.057433 2.289052 18 6 0 0.540315 9.448876 2.264299 19 6 0 1.343748 10.158556 3.141666 20 6 0 2.091764 9.443497 4.033642 21 6 0 2.580971 7.822247 6.499324 22 6 0 2.227457 7.106035 7.620357 23 6 0 1.797241 5.503446 9.373221 24 6 0 1.660105 6.849269 9.749259 25 6 0 1.279791 7.324116 11.084756 26 6 0 1.086420 6.437878 12.147337 27 6 0 0.724747 6.907746 13.396081 28 6 0 0.552445 8.280027 13.595319 29 6 0 0.745452 9.175297 12.538758 30 6 0 1.106556 8.695447 11.294976 31 6 0 0.178039 8.769365 14.883565 32 1 0 5.059799 8.087040 0.492426 33 1 0 4.632998 5.108157 3.356886 34 1 0 1.257852 6.267780 3.199763 35 1 0 -0.142563 9.934010 1.572896 36 1 0 2.587619 8.896364 6.618275 37 1 0 1.651104 4.629204 9.985860 38 1 0 1.220002 5.374652 12.011948 39 1 0 0.576674 6.220008 14.215256 40 1 0 0.611403 10.235040 12.697906 41 1 0 1.257407 9.376964 10.471304 42 1 0 4.710496 8.546202 5.035049 43 1 0 5.017473 6.852217 5.486241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097548 0.000000 3 F 5.627315 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802503 4.447515 4.551040 0.965040 0.000000 6 N 6.820100 5.201082 5.442398 4.153633 4.669562 7 N 6.482607 5.219692 3.477655 4.011247 4.631931 8 N 5.300236 5.311404 3.620186 2.864829 3.618095 9 N 2.598499 7.661123 4.711921 4.189777 4.256063 10 N 9.320469 14.636234 11.544795 11.680800 11.610007 11 C 7.234265 5.127255 4.677162 4.576485 5.108326 12 C 5.566056 5.288923 4.853439 3.001310 3.659335 13 C 4.244609 5.769449 2.964056 2.344071 3.191134 14 C 3.316644 4.896562 2.826851 1.407840 1.951935 15 C 4.525938 3.608988 2.354272 2.456200 2.518072 16 C 5.044406 2.343300 3.623751 2.777732 2.479681 17 C 6.334113 1.349196 4.078959 4.160386 3.810281 18 C 7.066168 2.369977 3.618087 5.045522 4.813179 19 C 6.731099 3.630053 2.369978 4.889199 4.850761 20 C 5.542341 4.055062 1.377705 3.755267 3.872343 21 C 2.802119 5.818186 2.842039 2.389656 2.695612 22 C 1.766696 6.674963 4.149599 2.851902 2.985375 23 C 1.676672 8.421568 6.558084 4.406595 4.362179 24 C 2.557422 8.563407 6.027480 4.878976 4.871112 25 C 3.983282 9.791734 7.034749 6.335241 6.302352 26 C 4.662695 10.858480 8.382770 7.271430 7.204825 27 C 6.038255 12.035518 9.398716 8.609341 8.534524 28 C 6.742911 12.248042 9.257795 9.101989 9.044015 29 C 6.300936 11.319604 8.061168 8.380898 8.351027 30 C 4.997655 10.063873 6.858328 7.001795 6.988537 31 C 8.164960 13.557415 10.503126 10.525013 10.459192 32 H 8.267717 5.377582 5.230336 5.589801 6.057715 33 H 5.022006 5.672088 5.466395 2.678216 3.331080 34 H 4.755607 2.554570 4.517278 2.435830 1.978158 35 H 8.062645 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103328 2.176103 3.367521 3.652130 37 H 2.407666 9.193582 7.622200 5.176936 5.088246 38 H 4.369172 10.884700 8.760430 7.109262 7.028631 39 H 6.719700 12.885049 10.419446 9.386714 9.295430 40 H 7.134816 11.680325 8.199576 9.014190 8.996270 41 H 4.954691 9.399916 5.924757 6.578886 6.597057 42 H 4.880715 6.212798 2.330436 3.293185 4.059507 43 H 3.899189 6.636991 3.885087 2.490560 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961774 6.874577 6.015461 0.000000 10 N 15.518761 14.279686 13.503660 7.582260 0.000000 11 C 1.357237 1.317083 2.077985 7.940087 15.437458 12 C 1.317841 2.204837 1.343961 6.781474 14.308887 13 C 3.585227 2.425917 1.439071 4.668412 12.091647 14 C 4.258275 3.350296 2.454870 3.766078 11.340365 15 C 4.259971 3.190856 2.854705 4.638493 12.036738 16 C 4.138706 3.715837 3.435680 5.582422 12.903687 17 C 4.758301 4.280018 4.388512 6.623827 13.701867 18 C 5.457830 4.463514 4.867102 6.864458 13.683715 19 C 5.530365 4.019481 4.467484 6.156772 12.909546 20 C 4.938457 3.329318 3.468719 5.041663 12.103384 21 C 5.697680 4.545095 3.747187 2.370522 9.902162 22 C 6.694362 5.791321 4.835842 1.340661 8.877948 23 C 8.450489 7.932160 6.804234 2.298064 7.752219 24 C 8.842347 7.968570 6.989953 1.332645 6.837375 25 C 10.262445 9.269794 8.351275 2.430962 5.370098 26 C 11.269242 10.438377 9.436147 3.704619 4.818498 27 C 12.583734 11.653978 10.700490 4.843757 3.498982 28 C 12.974713 11.826411 10.995218 5.043822 2.586985 29 C 12.117560 10.814563 10.085947 4.204692 3.500366 30 C 10.749770 9.497682 8.737524 2.823692 4.818168 31 C 14.377156 13.174346 12.375909 6.440304 1.158976 32 H 2.146073 2.093179 3.116517 8.865739 16.320039 33 H 2.146638 3.226606 2.126069 6.599998 14.041993 34 H 3.986620 4.119349 3.586010 5.788197 13.128233 35 H 6.246953 5.343551 5.862461 7.799062 14.376459 36 H 6.182182 4.674792 4.144178 2.545856 9.701791 37 H 9.183066 8.835873 7.652650 3.329590 7.685621 38 H 11.127274 10.504592 9.411489 4.059606 5.615660 39 H 13.387699 12.560108 11.556578 5.802917 3.480617 40 H 12.604439 11.153033 10.533912 4.841947 3.481945 41 H 10.143170 8.746765 8.094918 2.463339 5.634117 42 H 4.202122 2.490420 2.046795 4.746054 11.935389 43 H 4.000006 3.233961 2.078026 4.609269 11.868570 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513405 0.000000 14 C 4.249275 3.197754 1.546399 0.000000 15 C 3.984044 3.592354 2.540081 1.555157 0.000000 16 C 4.081722 3.709264 3.552288 2.553961 1.394116 17 C 4.485629 4.663094 4.678778 3.815436 2.384124 18 C 4.847798 5.426175 5.058393 4.340417 2.785649 19 C 4.741968 5.335279 4.410792 3.855618 2.433616 20 C 4.282414 4.464680 3.141439 2.575060 1.390604 21 C 5.592755 4.603355 2.497443 1.472522 2.425416 22 C 6.770790 5.501940 3.562970 2.556026 3.608962 23 C 8.786021 7.184753 5.606677 4.706807 5.825926 24 C 8.968066 7.606341 5.666947 4.772798 5.748171 25 C 10.324672 9.031851 6.987479 6.140734 7.022875 26 C 11.442097 10.006138 8.098178 7.267252 8.223389 27 C 12.700827 11.326675 9.333780 8.525222 9.418223 28 C 12.948108 11.755967 9.596198 8.809801 9.573116 29 C 11.978224 10.945864 8.685503 7.912893 8.569992 30 C 10.639237 9.576086 7.346309 6.542736 7.242263 31 C 14.317995 13.163547 10.968469 10.203217 10.926068 32 H 1.077335 3.125969 4.441443 5.199537 4.728756 33 H 3.142880 1.075933 2.840743 3.308824 3.995762 34 H 4.282108 3.495290 3.790393 2.785244 2.174722 35 H 5.598797 6.358746 6.126812 5.422442 3.867315 36 H 5.844245 5.198172 2.903766 2.187073 2.666865 37 H 9.624071 7.911684 6.513328 5.650286 6.786142 38 H 11.426910 9.846765 8.134413 7.308619 8.355196 39 H 13.573580 12.114441 10.208686 9.407721 10.344255 40 H 12.357053 11.479112 9.141003 8.408387 8.944439 41 H 9.923928 9.025081 6.717536 5.936739 6.512921 42 H 3.739528 3.331358 1.083224 2.176254 2.843718 43 H 4.119797 2.786502 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550701 4.677723 4.974498 4.273514 2.991214 22 C 4.497207 5.667523 6.084628 5.491584 4.283300 23 C 6.433441 7.632058 8.226971 7.791533 6.642428 24 C 6.547989 7.637591 8.002282 7.396739 6.291632 25 C 7.853327 8.855825 9.102850 8.433909 7.407380 26 C 8.964059 10.004489 10.345955 9.747398 8.710712 27 C 10.189021 11.167643 11.419628 10.775154 9.795613 28 C 10.430970 11.308458 11.391153 10.650534 9.754426 29 C 9.500124 10.312220 10.280147 9.467317 8.615189 30 C 8.177343 9.045249 9.079725 8.286942 7.365948 31 C 11.789931 12.620288 12.642739 11.881116 11.038008 32 H 4.729231 4.848760 5.041812 5.011854 4.815539 33 H 4.036451 5.143751 6.065116 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948715 4.855135 4.842915 3.902198 2.688039 37 H 7.290107 8.496603 9.169819 8.804044 7.668148 38 H 8.999334 10.108044 10.586687 10.078837 8.998269 39 H 11.063546 12.066933 12.379510 11.778156 10.786641 40 H 9.919666 10.634343 10.463425 9.584565 8.825388 41 H 7.519227 8.317571 8.238587 7.371698 6.491847 42 H 4.060300 5.003694 5.087464 4.185640 2.943759 43 H 4.395974 5.619329 6.096597 5.470390 4.169479 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515219 2.218117 1.404084 0.000000 25 C 4.792430 3.598290 2.551852 1.467539 0.000000 26 C 6.004183 4.716137 3.012333 2.499827 1.397100 27 C 7.200495 5.971302 4.393825 3.765318 2.413226 28 C 7.394432 6.315386 5.204328 4.250430 2.783114 29 C 6.455589 5.537946 4.960783 3.745437 2.413816 30 C 5.092608 4.157580 3.789335 2.470634 1.398124 31 C 8.773062 7.727935 6.606961 5.678414 4.211123 32 H 6.503655 7.732524 9.807536 9.938760 11.272442 33 H 4.631632 5.287280 6.662887 7.261681 8.710594 34 H 3.879963 4.602658 6.243936 6.587552 7.955466 35 H 6.012227 7.084223 9.178116 8.922901 9.965446 36 H 1.080704 2.083065 4.441433 3.854082 4.912416 37 H 4.818309 3.473108 1.077488 2.232655 2.933939 38 H 6.183202 4.826876 2.704195 2.736411 2.159554 39 H 8.131419 6.855860 5.044655 4.638417 3.393148 40 H 6.937088 6.179305 5.903196 4.610612 3.394477 41 H 4.466049 3.771739 4.062185 2.659465 2.142663 42 H 2.683857 3.863079 6.046913 5.865854 7.061316 43 H 2.811377 3.521799 5.224720 5.426349 6.748061 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785012 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423543 13.663371 13.857823 12.841806 11.519260 33 H 9.571750 10.922380 11.468966 10.768538 9.397751 34 H 8.950833 10.230281 10.611989 9.794541 8.452747 35 H 11.205006 12.235122 12.155548 11.027890 9.879938 36 H 6.234443 7.305036 7.293898 6.206731 4.909730 37 H 2.874396 4.204699 5.250120 5.291923 4.306350 38 H 1.080104 2.124024 3.375485 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387705 3.864593 3.385219 2.139423 1.079656 42 H 8.256125 9.406252 9.520423 8.510169 7.224773 43 H 7.745648 8.999786 9.366551 8.566496 7.241144 31 32 33 34 35 31 C 0.000000 32 H 15.211904 0.000000 33 H 12.888578 4.154640 0.000000 34 H 11.997298 5.009410 3.572258 0.000000 35 H 13.365369 5.625236 7.019790 4.248423 0.000000 36 H 8.610298 6.655276 5.400995 4.512644 5.829790 37 H 6.580150 10.663072 7.284531 6.992188 10.106244 38 H 4.566831 12.441884 9.307506 8.857410 11.472495 39 H 2.665477 14.556794 11.644491 11.036637 13.196226 40 H 2.667042 13.167226 11.389153 10.313669 11.154592 41 H 4.582822 10.756397 8.957247 7.908371 9.025070 42 H 10.843719 4.579111 3.826537 4.525509 6.120842 43 H 10.742685 5.144391 2.779158 4.438953 7.172008 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585176 2.201494 0.000000 39 H 8.301861 4.644658 2.446030 0.000000 40 H 6.531416 6.313602 4.946140 4.292323 0.000000 41 H 4.104421 4.788724 4.288762 4.944385 2.472119 42 H 2.671296 7.015217 8.421365 10.333240 8.852915 43 H 3.371087 6.043244 7.693429 9.814076 9.103025 41 42 43 41 H 0.000000 42 H 6.493601 0.000000 43 H 6.735228 1.779717 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): 0.3356619 0.0584122 0.0556087 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 2821.9893010262 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 = 2821.9541109014 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= 0.000061 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2006. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2334 1481. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2006. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3169 985. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.60D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001179 -0.000000247 -0.000000584 2 9 -0.000001737 0.000002896 0.000000628 3 9 0.000000997 -0.000000046 0.000000361 4 8 -0.000001602 0.000000064 -0.000000587 5 1 -0.000001771 0.000000712 -0.000000373 6 7 -0.000002398 -0.000000428 -0.000001124 7 7 -0.000000817 -0.000000630 -0.000000607 8 7 -0.000001229 -0.000000805 -0.000000842 9 7 0.000000640 -0.000000280 0.000000108 10 7 0.000003637 -0.000000761 0.000001055 11 6 -0.000001641 -0.000000425 -0.000000807 12 6 -0.000002205 -0.000000645 -0.000001112 13 6 -0.000000646 -0.000000956 -0.000000659 14 6 -0.000000691 -0.000000100 -0.000000265 15 6 -0.000000514 0.000000813 0.000000129 16 6 -0.000001249 0.000001479 0.000000173 17 6 -0.000001029 0.000002189 0.000000586 18 6 -0.000000132 0.000002216 0.000000945 19 6 0.000000585 0.000001378 0.000000903 20 6 0.000000395 0.000000829 0.000000478 21 6 0.000000034 -0.000000181 -0.000000089 22 6 -0.000000107 -0.000000209 -0.000000161 23 6 -0.000000682 -0.000000375 -0.000000390 24 6 0.000000327 -0.000000391 -0.000000016 25 6 0.000001055 -0.000000465 0.000000199 26 6 0.000000780 -0.000000601 0.000000025 27 6 0.000001458 -0.000000675 0.000000246 28 6 0.000002389 -0.000000623 0.000000618 29 6 0.000002639 -0.000000484 0.000000804 30 6 0.000001979 -0.000000410 0.000000583 31 6 0.000003065 -0.000000689 0.000000882 32 1 -0.000001534 -0.000000279 -0.000000718 33 1 -0.000002639 -0.000000716 -0.000001332 34 1 -0.000001932 0.000001508 -0.000000069 35 1 -0.000000035 0.000002822 0.000001245 36 1 0.000000770 -0.000000193 0.000000205 37 1 -0.000001025 -0.000000436 -0.000000569 38 1 0.000000065 -0.000000667 -0.000000287 39 1 0.000001238 -0.000000789 0.000000126 40 1 0.000003381 -0.000000437 0.000001106 41 1 0.000002177 -0.000000298 0.000000700 42 1 0.000000072 -0.000001175 -0.000000500 43 1 -0.000000888 -0.000001490 -0.000001014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003637 RMS 0.000001160 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 0.000000018 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= 2.77D-11 DEPred=-8.52D-12 R=-3.26D+00 Trust test=-3.26D+00 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00089 0.00346 0.00512 0.00618 0.00961 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01973 0.02088 0.02119 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02326 0.02383 0.02478 0.02504 0.02517 Eigenvalues --- 0.02724 0.02939 0.03939 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07141 0.07338 Eigenvalues --- 0.07947 0.08365 0.09125 0.11870 0.12707 Eigenvalues --- 0.14211 0.15808 0.15870 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16099 Eigenvalues --- 0.16142 0.16756 0.20178 0.21427 0.22088 Eigenvalues --- 0.22718 0.23006 0.23188 0.23739 0.23818 Eigenvalues --- 0.24025 0.24399 0.24804 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33117 0.34248 0.34730 Eigenvalues --- 0.34949 0.35365 0.35519 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38014 0.40979 Eigenvalues --- 0.41089 0.41391 0.42084 0.42497 0.42970 Eigenvalues --- 0.44026 0.45216 0.45580 0.46210 0.46382 Eigenvalues --- 0.46631 0.47178 0.47474 0.47844 0.49753 Eigenvalues --- 0.50297 0.52079 0.52447 0.52611 0.53458 Eigenvalues --- 0.53977 0.54752 0.55082 0.57035 0.57640 Eigenvalues --- 0.60902 0.67164 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-7.77521033D-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= 8.93653451D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004563 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 3.33857 0.00000 0.00000 0.00000 0.00000 3.33857 R2 3.16845 0.00000 0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 -0.00000 0.00000 0.00000 0.00000 2.54961 R4 2.60348 -0.00000 0.00000 -0.00000 -0.00000 2.60348 R5 1.82366 0.00000 0.00000 0.00000 0.00000 1.82366 R6 2.66043 -0.00000 0.00000 0.00000 0.00000 2.66043 R7 2.56481 0.00000 0.00000 -0.00000 -0.00000 2.56481 R8 2.49036 0.00000 0.00000 0.00000 0.00000 2.49036 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48893 0.00000 0.00000 0.00000 0.00000 2.48893 R11 2.53972 -0.00000 0.00000 -0.00000 -0.00000 2.53972 R12 2.71945 0.00000 0.00000 0.00000 0.00000 2.71945 R13 2.53348 0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.51833 0.00000 0.00000 -0.00000 -0.00000 2.51833 R15 2.19015 -0.00000 0.00000 -0.00000 -0.00000 2.19015 R16 2.03587 0.00000 0.00000 0.00000 0.00000 2.03587 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92227 -0.00000 0.00000 0.00000 0.00000 2.92227 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05588 -0.00000 0.00000 0.00000 0.00000 2.05588 R21 2.93882 0.00000 0.00000 0.00000 0.00000 2.93882 R22 2.78266 -0.00000 0.00000 -0.00000 -0.00000 2.78266 R23 2.63450 0.00000 0.00000 -0.00000 -0.00000 2.63450 R24 2.62786 -0.00000 0.00000 -0.00000 -0.00000 2.62786 R25 2.61310 -0.00000 0.00000 0.00000 0.00000 2.61310 R26 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R27 2.63003 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R28 2.61775 -0.00000 0.00000 -0.00000 -0.00000 2.61775 R29 2.05252 0.00000 0.00000 0.00000 0.00000 2.05252 R30 2.58171 -0.00000 0.00000 -0.00000 -0.00000 2.58171 R31 2.60113 0.00000 0.00000 -0.00000 -0.00000 2.60113 R32 2.04223 0.00000 0.00000 0.00000 0.00000 2.04223 R33 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R34 2.03616 0.00000 0.00000 0.00000 0.00000 2.03616 R35 2.77325 -0.00000 0.00000 -0.00000 -0.00000 2.77325 R36 2.64014 -0.00000 0.00000 -0.00000 -0.00000 2.64014 R37 2.64207 -0.00000 0.00000 -0.00000 -0.00000 2.64207 R38 2.61230 -0.00000 0.00000 0.00000 0.00000 2.61230 R39 2.04110 0.00000 0.00000 0.00000 0.00000 2.04110 R40 2.64058 -0.00000 0.00000 0.00000 0.00000 2.64058 R41 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R42 2.64229 -0.00000 0.00000 0.00000 0.00000 2.64229 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R45 2.04086 -0.00000 0.00000 0.00000 0.00000 2.04086 R46 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 A1 1.55281 0.00000 0.00000 -0.00000 -0.00000 1.55281 A2 1.90712 -0.00000 0.00000 -0.00000 -0.00000 1.90712 A3 1.78887 0.00000 0.00000 0.00000 0.00000 1.78887 A4 1.78510 -0.00000 0.00000 -0.00000 -0.00000 1.78510 A5 1.91589 0.00000 0.00000 0.00000 0.00000 1.91589 A6 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A7 2.25339 -0.00000 0.00000 -0.00000 -0.00000 2.25339 A8 1.95723 0.00000 0.00000 -0.00000 -0.00000 1.95723 A9 2.01034 0.00000 0.00000 0.00000 0.00000 2.01034 A10 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A11 2.12192 0.00000 0.00000 0.00000 0.00000 2.12192 A12 1.92446 -0.00000 0.00000 -0.00000 -0.00000 1.92446 A13 2.21970 0.00000 0.00000 0.00000 0.00000 2.21970 A14 2.13902 0.00000 0.00000 -0.00000 -0.00000 2.13902 A15 1.92989 -0.00000 0.00000 0.00000 0.00000 1.92989 A16 1.87877 0.00000 0.00000 -0.00000 -0.00000 1.87877 A17 1.91740 -0.00000 0.00000 -0.00000 -0.00000 1.91740 A18 1.92798 0.00000 0.00000 -0.00000 -0.00000 1.92798 A19 1.88826 0.00000 0.00000 0.00000 0.00000 1.88826 A20 1.92181 0.00000 0.00000 0.00000 0.00000 1.92181 A21 1.83125 -0.00000 0.00000 0.00000 0.00000 1.83125 A22 1.95281 0.00000 0.00000 0.00000 0.00000 1.95281 A23 1.95658 0.00000 0.00000 -0.00000 -0.00000 1.95658 A24 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A25 1.94803 -0.00000 0.00000 -0.00000 -0.00000 1.94803 A26 1.85764 0.00000 0.00000 0.00000 0.00000 1.85764 A27 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A28 2.12566 -0.00000 0.00000 -0.00000 -0.00000 2.12566 A29 2.06198 0.00000 0.00000 -0.00000 -0.00000 2.06198 A30 2.06487 -0.00000 0.00000 0.00000 0.00000 2.06487 A31 2.13967 0.00000 0.00000 -0.00000 -0.00000 2.13967 A32 2.07712 0.00000 0.00000 -0.00000 -0.00000 2.07712 A33 2.06157 0.00000 0.00000 -0.00000 -0.00000 2.06157 A34 2.08879 -0.00000 0.00000 -0.00000 -0.00000 2.08879 A35 2.13195 -0.00000 0.00000 0.00000 0.00000 2.13195 A36 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A37 2.05453 0.00000 0.00000 0.00000 0.00000 2.05453 A38 2.14004 0.00000 0.00000 0.00000 0.00000 2.14004 A39 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 A40 2.03362 -0.00000 0.00000 0.00000 0.00000 2.03362 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.16342 -0.00000 0.00000 -0.00000 -0.00000 2.16342 A43 2.22609 0.00000 0.00000 0.00000 0.00000 2.22609 A44 2.04278 -0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01429 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2.09488 A64 2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A65 2.09150 -0.00000 0.00000 -0.00000 -0.00000 2.09150 A66 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A67 2.08761 -0.00000 0.00000 -0.00000 -0.00000 2.08761 A68 2.09416 -0.00000 0.00000 0.00000 0.00000 2.09416 A69 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A70 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A71 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A72 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A73 3.14200 -0.00000 0.00000 0.00000 0.00000 3.14200 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00594 -0.00000 0.00000 -0.00000 -0.00000 -0.00594 D2 3.08046 -0.00000 0.00000 -0.00000 -0.00000 3.08046 D3 0.00231 0.00000 0.00000 -0.00000 -0.00000 0.00231 D4 3.13793 0.00000 0.00000 -0.00001 -0.00001 3.13792 D5 -2.84932 0.00000 0.00000 0.00000 0.00000 -2.84931 D6 -0.76889 -0.00000 0.00000 0.00000 0.00000 -0.76889 D7 1.31659 0.00000 0.00000 0.00000 0.00000 1.31659 D8 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D9 3.13666 -0.00000 0.00000 -0.00000 -0.00000 3.13666 D10 -0.01124 -0.00000 0.00000 -0.00000 -0.00000 -0.01124 D11 3.13337 -0.00000 0.00000 -0.00000 -0.00000 3.13337 D12 -0.01275 0.00000 0.00000 0.00000 0.00000 -0.01275 D13 -3.04142 0.00000 0.00000 -0.00000 -0.00000 -3.04142 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00595 D15 -3.12773 0.00000 0.00000 0.00000 0.00000 -3.12773 D16 0.01588 0.00000 0.00000 0.00000 0.00000 0.01589 D17 -3.12856 -0.00000 0.00000 0.00000 0.00000 -3.12856 D18 3.03232 0.00000 0.00000 0.00000 0.00000 3.03233 D19 -0.11212 0.00000 0.00000 0.00000 0.00000 -0.11212 D20 1.76021 0.00000 0.00000 0.00000 0.00000 1.76021 D21 -0.34729 0.00000 0.00000 0.00000 0.00000 -0.34728 D22 -2.43999 0.00000 0.00000 0.00000 0.00000 -2.43999 D23 -1.24429 0.00000 0.00000 0.00000 0.00000 -1.24429 D24 2.93140 0.00000 0.00000 0.00000 0.00000 2.93140 D25 0.83869 0.00000 0.00000 0.00000 0.00000 0.83870 D26 0.00804 0.00000 0.00000 0.00000 0.00000 0.00804 D27 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D45 0.10710 0.00000 0.00000 0.00000 0.00000 0.10711 D46 -3.02571 0.00000 0.00000 0.00000 0.00000 -3.02570 D47 -1.94156 0.00000 0.00000 0.00000 0.00000 -1.94156 D48 1.20882 0.00000 0.00000 0.00000 0.00000 1.20882 D49 2.24751 0.00000 0.00000 0.00000 0.00000 2.24751 D50 -0.88530 0.00000 0.00000 0.00000 0.00000 -0.88530 D51 -3.08673 0.00000 0.00000 0.00000 0.00000 -3.08673 D52 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D53 -0.02846 -0.00000 0.00000 -0.00000 -0.00000 -0.02846 D54 3.05321 -0.00000 0.00000 -0.00000 -0.00000 3.05321 D55 0.03888 -0.00000 0.00000 -0.00000 -0.00000 0.03888 D56 3.13427 -0.00000 0.00000 -0.00000 -0.00000 3.13427 D57 -3.01772 -0.00000 0.00000 -0.00000 -0.00000 -3.01772 D58 0.07767 0.00000 0.00000 -0.00000 -0.00000 0.07767 D59 3.13592 -0.00000 0.00000 -0.00000 -0.00000 3.13592 D60 -0.05089 -0.00000 0.00000 0.00000 0.00000 -0.05089 D61 0.05206 0.00000 0.00000 0.00000 0.00000 0.05206 D62 -3.13475 0.00000 0.00000 0.00000 0.00000 -3.13475 D63 -3.10158 0.00000 0.00000 0.00000 0.00000 -3.10158 D64 0.08206 0.00000 0.00000 -0.00000 -0.00000 0.08206 D65 0.08592 0.00000 0.00000 -0.00000 -0.00000 0.08592 D66 -3.01363 -0.00000 0.00000 -0.00000 -0.00000 -3.01363 D67 -0.03782 0.00000 0.00000 0.00000 0.00000 -0.03782 D68 3.05958 0.00000 0.00000 0.00000 0.00000 3.05958 D69 3.05048 0.00000 0.00000 0.00000 0.00000 3.05048 D70 -0.04363 -0.00000 0.00000 0.00000 0.00000 -0.04363 D71 0.08518 0.00000 0.00000 -0.00000 -0.00000 0.08517 D72 -3.11610 -0.00000 0.00000 -0.00001 -0.00001 -3.11610 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01683 0.00000 0.00000 -0.00000 -0.00000 0.01683 D75 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D76 3.13365 0.00000 0.00000 -0.00000 -0.00000 3.13365 D77 -3.13333 -0.00000 0.00000 0.00001 0.00001 -3.13332 D78 -0.00142 0.00000 0.00000 0.00001 0.00001 -0.00141 D79 -3.08877 0.00000 0.00000 0.00007 0.00007 -3.08869 D80 0.05388 0.00000 0.00000 0.00007 0.00007 0.05395 D81 0.06306 0.00000 0.00000 0.00008 0.00008 0.06314 D82 -3.07748 0.00000 0.00000 0.00007 0.00007 -3.07740 D83 -3.13849 -0.00000 0.00000 -0.00000 -0.00000 -3.13849 D84 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D85 0.00205 -0.00000 0.00000 0.00000 0.00000 0.00205 D86 -3.13504 0.00000 0.00000 0.00001 0.00001 -3.13503 D87 3.13865 -0.00000 0.00000 0.00000 0.00000 3.13865 D88 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D89 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D90 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D91 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13655 -0.00000 0.00000 -0.00001 -0.00001 3.13654 D94 -0.00379 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D97 3.13939 -0.00000 0.00000 -0.00000 -0.00000 3.13939 D98 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D106 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 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=-1.082958D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232972 5.345029 7.761929 2 9 0 -0.190501 7.364975 1.404109 3 9 0 2.984929 10.101590 4.850510 4 8 0 2.750441 5.900376 5.089306 5 1 0 1.807501 5.708609 5.015872 6 7 0 4.881588 6.221697 1.538584 7 7 0 4.823732 8.230818 2.567281 8 7 0 4.701905 7.230217 3.467407 9 7 0 1.897484 7.717779 8.766771 10 7 0 -0.126110 9.166916 15.928876 11 6 0 4.932433 7.573709 1.431016 12 6 0 4.726893 6.044470 2.835259 13 6 0 4.432863 7.515258 4.852072 14 6 0 2.936205 7.293471 5.171723 15 6 0 2.054725 8.057736 4.143421 16 6 0 1.276309 7.346442 3.231451 17 6 0 0.556287 8.057459 2.289040 18 6 0 0.540340 9.448901 2.264289 19 6 0 1.343775 10.158572 3.141662 20 6 0 2.091779 9.443505 4.033641 21 6 0 2.580962 7.822246 6.499323 22 6 0 2.227442 7.106036 7.620354 23 6 0 1.797216 5.503447 9.373217 24 6 0 1.660094 6.849270 9.749258 25 6 0 1.279787 7.324117 11.084756 26 6 0 1.086498 6.437884 12.147357 27 6 0 0.724831 6.907750 13.396103 28 6 0 0.552452 8.280024 13.595323 29 6 0 0.745378 9.175288 12.538743 30 6 0 1.106477 8.695441 11.294959 31 6 0 0.178053 8.769360 14.883572 32 1 0 5.059823 8.087022 0.492436 33 1 0 4.632973 5.108141 3.356890 34 1 0 1.257843 6.267797 3.199751 35 1 0 -0.142529 9.934043 1.572883 36 1 0 2.587619 8.896363 6.618275 37 1 0 1.651067 4.629207 9.985855 38 1 0 1.220146 5.374664 12.011981 39 1 0 0.576823 6.220017 14.215293 40 1 0 0.611270 10.235027 12.697878 41 1 0 1.257265 9.376953 10.471272 42 1 0 4.710498 8.546184 5.035056 43 1 0 5.017459 6.852197 5.486249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097555 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802507 4.447516 4.551040 0.965040 0.000000 6 N 6.820098 5.201082 5.442402 4.153632 4.669561 7 N 6.482606 5.219692 3.477660 4.011248 4.631931 8 N 5.300233 5.311402 3.620188 2.864829 3.618094 9 N 2.598499 7.661132 4.711920 4.189777 4.256067 10 N 9.320467 14.636256 11.544798 11.680801 11.610013 11 C 7.234263 5.127255 4.677167 4.576486 5.108326 12 C 5.566052 5.288921 4.853441 3.001309 3.659334 13 C 4.244606 5.769448 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407841 1.951935 15 C 4.525941 3.608988 2.354272 2.456200 2.518072 16 C 5.044411 2.343300 3.623751 2.777733 2.479682 17 C 6.334119 1.349196 4.078959 4.160386 3.810282 18 C 7.066173 2.369977 3.618088 5.045523 4.813179 19 C 6.731102 3.630053 2.369978 4.889199 4.850761 20 C 5.542343 4.055062 1.377704 3.755267 3.872343 21 C 2.802119 5.818188 2.842038 2.389656 2.695613 22 C 1.766697 6.674969 4.149598 2.851902 2.985378 23 C 1.676672 8.421579 6.558084 4.406595 4.362184 24 C 2.557422 8.563420 6.027479 4.878976 4.871117 25 C 3.983281 9.791749 7.034749 6.335241 6.302357 26 C 4.662693 10.858527 8.382765 7.271430 7.204843 27 C 6.038253 12.035564 9.398713 8.609342 8.534540 28 C 6.742910 12.248062 9.257797 9.101989 9.044021 29 C 6.300934 11.319593 8.061175 8.380897 8.351022 30 C 4.997654 10.063857 6.858335 7.001795 6.988529 31 C 8.164958 13.557436 10.503129 10.525013 10.459197 32 H 8.267717 5.377583 5.230342 5.589802 6.057716 33 H 5.022000 5.672086 5.466395 2.678213 3.331077 34 H 4.755612 2.554570 4.517278 2.435830 1.978159 35 H 8.062651 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103329 2.176102 3.367520 3.652130 37 H 2.407667 9.193594 7.622200 5.176937 5.088252 38 H 4.369169 10.884770 8.760420 7.109262 7.028659 39 H 6.719698 12.885114 10.419441 9.386715 9.295453 40 H 7.134815 11.680294 8.199588 9.014189 8.996257 41 H 4.954690 9.399869 5.924769 6.578884 6.597037 42 H 4.880713 6.212796 2.330436 3.293185 4.059507 43 H 3.899184 6.636991 3.885086 2.490561 3.439895 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961772 6.874577 6.015459 0.000000 10 N 15.518758 14.279686 13.503656 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781471 14.308882 13 C 3.585227 2.425917 1.439071 4.668408 12.091642 14 C 4.258276 3.350298 2.454870 3.766078 11.340366 15 C 4.259973 3.190858 2.854705 4.638497 12.036746 16 C 4.138706 3.715838 3.435679 5.582429 12.903701 17 C 4.758302 4.280019 4.388511 6.623835 13.701886 18 C 5.457832 4.463516 4.867101 6.864466 13.683735 19 C 5.530368 4.019484 4.467484 6.156778 12.909561 20 C 4.938460 3.329322 3.468720 5.041667 12.103394 21 C 5.697681 4.545096 3.747187 2.370522 9.902164 22 C 6.694361 5.791322 4.835840 1.340661 8.877949 23 C 8.450486 7.932157 6.804229 2.298064 7.752216 24 C 8.842343 7.968568 6.989948 1.332645 6.837374 25 C 10.262441 9.269792 8.351270 2.430962 5.370098 26 C 11.269228 10.438361 9.436126 3.704618 4.818498 27 C 12.583721 11.653964 10.700471 4.843756 3.498982 28 C 12.974709 11.826410 10.995214 5.043823 2.586985 29 C 12.117567 10.814576 10.085958 4.204695 3.500366 30 C 10.749778 9.497695 8.737537 2.823695 4.818168 31 C 14.377153 13.174346 12.375905 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865740 16.320041 33 H 2.146638 3.226606 2.126069 6.599993 14.041985 34 H 3.986619 4.119349 3.586008 5.788203 13.128246 35 H 6.246955 5.343553 5.862461 7.799071 14.376484 36 H 6.182183 4.674795 4.144179 2.545855 9.701794 37 H 9.183064 8.835873 7.652648 3.329589 7.685614 38 H 11.127249 10.504562 9.411454 4.059602 5.615661 39 H 13.387679 12.560085 11.556550 5.802916 3.480618 40 H 12.604454 11.153057 10.533934 4.841951 3.481944 41 H 10.143188 8.746793 8.094945 2.463344 5.634118 42 H 4.202122 2.490420 2.046795 4.746050 11.935384 43 H 4.000006 3.233960 2.078026 4.609262 11.868559 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249277 3.197754 1.546400 0.000000 15 C 3.984047 3.592354 2.540080 1.555157 0.000000 16 C 4.081723 3.709262 3.552287 2.553961 1.394116 17 C 4.485630 4.663093 4.678778 3.815436 2.384124 18 C 4.847801 5.426175 5.058392 4.340417 2.785649 19 C 4.741972 5.335279 4.410791 3.855618 2.433616 20 C 4.282418 4.464681 3.141439 2.575060 1.390604 21 C 5.592756 4.603354 2.497442 1.472522 2.425418 22 C 6.770790 5.501937 3.562967 2.556026 3.608964 23 C 8.786019 7.184748 5.606672 4.706807 5.825930 24 C 8.968064 7.606335 5.666941 4.772798 5.748176 25 C 10.324671 9.031846 6.987473 6.140734 7.022881 26 C 11.442084 10.006119 8.098153 7.267249 8.223403 27 C 12.700816 11.326657 9.333758 8.525220 9.418237 28 C 12.948108 11.755962 9.596192 8.809802 9.573123 29 C 11.978234 10.945871 8.685515 7.912897 8.569991 30 C 10.639248 9.576094 7.346324 6.542739 7.242260 31 C 14.317995 13.163541 10.968463 10.203218 10.926077 32 H 1.077335 3.125969 4.441443 5.199539 4.728760 33 H 3.142880 1.075933 2.840743 3.308822 3.995760 34 H 4.282108 3.495288 3.790393 2.785244 2.174722 35 H 5.598799 6.358745 6.126811 5.422442 3.867315 36 H 5.844247 5.198172 2.903765 2.187073 2.666866 37 H 9.624070 7.911681 6.513325 5.650287 6.786146 38 H 11.426885 9.846733 8.134372 7.308612 8.355216 39 H 13.573561 12.114416 10.208654 9.407717 10.344274 40 H 12.357073 11.479127 9.141028 8.408393 8.944433 41 H 9.923950 9.025101 6.717570 5.936746 6.512908 42 H 3.739528 3.331359 1.083224 2.176254 2.843717 43 H 4.119796 2.786503 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550703 4.677725 4.974500 4.273516 2.991215 22 C 4.497212 5.667528 6.084633 5.491587 4.283302 23 C 6.433449 7.632067 8.226980 7.791539 6.642432 24 C 6.547997 7.637602 8.002292 7.396746 6.291636 25 C 7.853337 8.855838 9.102864 8.433918 7.407386 26 C 8.964088 10.004527 10.345991 9.747423 8.710725 27 C 10.189049 11.167680 11.419665 10.775179 9.795626 28 C 10.430982 11.308474 11.391170 10.650548 9.754434 29 C 9.500118 10.312212 10.280141 9.467315 8.615190 30 C 8.177334 9.045237 9.079714 8.286936 7.365946 31 C 11.789944 12.620305 12.642758 11.881131 11.038018 32 H 4.729233 4.848763 5.041816 5.011860 4.815544 33 H 4.036449 5.143749 6.065115 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892157 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948716 4.855136 4.842916 3.902199 2.688040 37 H 7.290115 8.496612 9.169828 8.804049 7.668151 38 H 8.999376 10.108100 10.586739 10.078870 8.998285 39 H 11.063584 12.066985 12.379560 11.778189 10.786659 40 H 9.919648 10.634318 10.463402 9.584554 8.825385 41 H 7.519198 8.317533 8.238551 7.371675 6.491837 42 H 4.060299 5.003692 5.087461 4.185638 2.943757 43 H 4.395974 5.619329 6.096596 5.470389 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792431 3.598290 2.551850 1.467538 0.000000 26 C 6.004179 4.716135 3.012332 2.499826 1.397100 27 C 7.200493 5.971300 4.393824 3.765317 2.413226 28 C 7.394433 6.315386 5.204325 4.250429 2.783114 29 C 6.455594 5.537948 4.960780 3.745437 2.413816 30 C 5.092613 4.157583 3.789332 2.470633 1.398124 31 C 8.773063 7.727935 6.606958 5.678413 4.211122 32 H 6.503657 7.732525 9.807535 9.938760 11.272442 33 H 4.631630 5.287276 6.662880 7.261674 8.710586 34 H 3.879965 4.602662 6.243944 6.587561 7.955476 35 H 6.012229 7.084229 9.178127 8.922913 9.965462 36 H 1.080704 2.083065 4.441432 3.854081 4.912416 37 H 4.818310 3.473109 1.077488 2.232654 2.933935 38 H 6.183194 4.826871 2.704195 2.736409 2.159553 39 H 8.131415 6.855858 5.044654 4.638416 3.393148 40 H 6.937095 6.179308 5.903193 4.610612 3.394477 41 H 4.466057 3.771743 4.062182 2.659465 2.142663 42 H 2.683857 3.863076 6.046908 5.865849 7.061310 43 H 2.811375 3.521794 5.224712 5.426339 6.748051 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423532 13.663362 13.857825 12.841818 11.519272 33 H 9.571729 10.922360 11.468958 10.768542 9.397756 34 H 8.950862 10.230309 10.612001 9.794534 8.452737 35 H 11.205050 12.235166 12.155569 11.027882 9.879925 36 H 6.234439 7.305033 7.293900 6.206738 4.909738 37 H 2.874394 4.204696 5.250113 5.291916 4.306343 38 H 1.080104 2.124025 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256096 9.406227 9.520418 8.510186 7.224792 43 H 7.745609 8.999751 9.366540 8.566511 7.241163 31 32 33 34 35 31 C 0.000000 32 H 15.211906 0.000000 33 H 12.888570 4.154640 0.000000 34 H 11.997310 5.009410 3.572254 0.000000 35 H 13.365392 5.625240 7.019789 4.248423 0.000000 36 H 8.610300 6.655279 5.400993 4.512645 5.829792 37 H 6.580143 10.663072 7.284525 6.992196 10.106254 38 H 4.566832 12.441862 9.307472 8.857455 11.472559 39 H 2.665477 14.556779 11.644463 11.036677 13.196287 40 H 2.667042 13.167246 11.389166 10.313650 11.154565 41 H 4.582822 10.756419 8.957264 7.908342 9.025027 42 H 10.843714 4.579111 3.826538 4.525508 6.120839 43 H 10.742674 5.144391 2.779159 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585166 2.201497 0.000000 39 H 8.301856 4.644656 2.446031 0.000000 40 H 6.531428 6.313594 4.946141 4.292323 0.000000 41 H 4.104436 4.788717 4.288762 4.944385 2.472119 42 H 2.671296 7.015214 8.421317 10.333202 8.852948 43 H 3.371086 6.043238 7.693366 9.814026 9.103056 41 42 43 41 H 0.000000 42 H 6.493646 0.000000 43 H 6.735273 1.779717 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): 0.3356622 0.0584122 0.0556086 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 2821.9890477968 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 = 2821.9538576751 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= -0.000069 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1791. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2874 225. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1791. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2710 1643. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.75D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001233 -0.000000269 -0.000000569 2 9 -0.000001744 0.000002884 0.000000625 3 9 0.000001062 0.000000010 0.000000413 4 8 -0.000001639 0.000000083 -0.000000592 5 1 -0.000001759 0.000000689 -0.000000354 6 7 -0.000002491 -0.000000417 -0.000001130 7 7 -0.000000871 -0.000000653 -0.000000617 8 7 -0.000001233 -0.000000766 -0.000000806 9 7 0.000000599 -0.000000303 0.000000115 10 7 0.000003632 -0.000000760 0.000001052 11 6 -0.000001548 -0.000000435 -0.000000805 12 6 -0.000002148 -0.000000647 -0.000001143 13 6 -0.000000642 -0.000000957 -0.000000694 14 6 -0.000000698 -0.000000034 -0.000000334 15 6 -0.000000481 0.000000696 0.000000169 16 6 -0.000001194 0.000001497 0.000000223 17 6 -0.000001045 0.000002184 0.000000578 18 6 -0.000000158 0.000002189 0.000000918 19 6 0.000000553 0.000001569 0.000000846 20 6 0.000000336 0.000000684 0.000000488 21 6 0.000000030 -0.000000153 -0.000000033 22 6 -0.000000105 -0.000000227 -0.000000114 23 6 -0.000000582 -0.000000373 -0.000000436 24 6 0.000000365 -0.000000366 -0.000000064 25 6 0.000001021 -0.000000467 0.000000181 26 6 0.000000767 -0.000000606 0.000000022 27 6 0.000001420 -0.000000700 0.000000248 28 6 0.000002382 -0.000000617 0.000000654 29 6 0.000002680 -0.000000471 0.000000797 30 6 0.000001996 -0.000000406 0.000000577 31 6 0.000003078 -0.000000698 0.000000874 32 1 -0.000001542 -0.000000278 -0.000000713 33 1 -0.000002628 -0.000000713 -0.000001332 34 1 -0.000001927 0.000001506 -0.000000062 35 1 -0.000000025 0.000002812 0.000001258 36 1 0.000000751 -0.000000211 0.000000199 37 1 -0.000001019 -0.000000428 -0.000000608 38 1 0.000000026 -0.000000646 -0.000000264 39 1 0.000001225 -0.000000788 0.000000116 40 1 0.000003397 -0.000000430 0.000001110 41 1 0.000002201 -0.000000299 0.000000715 42 1 0.000000080 -0.000001189 -0.000000501 43 1 -0.000000890 -0.000001495 -0.000001005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003632 RMS 0.000001161 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 0.000000021 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= -5.78D-11 DEPred=-1.08D-11 R= 5.33D+00 Trust test= 5.33D+00 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00089 0.00346 0.00512 0.00618 0.00961 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01973 0.02088 0.02119 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02326 0.02383 0.02478 0.02504 0.02517 Eigenvalues --- 0.02724 0.02939 0.03939 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07141 0.07338 Eigenvalues --- 0.07947 0.08365 0.09125 0.11870 0.12707 Eigenvalues --- 0.14211 0.15808 0.15870 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16099 Eigenvalues --- 0.16142 0.16756 0.20178 0.21427 0.22088 Eigenvalues --- 0.22718 0.23006 0.23188 0.23739 0.23818 Eigenvalues --- 0.24025 0.24399 0.24804 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33117 0.34248 0.34730 Eigenvalues --- 0.34949 0.35365 0.35519 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38014 0.40979 Eigenvalues --- 0.41089 0.41391 0.42084 0.42497 0.42970 Eigenvalues --- 0.44026 0.45216 0.45580 0.46210 0.46382 Eigenvalues --- 0.46631 0.47178 0.47474 0.47844 0.49753 Eigenvalues --- 0.50297 0.52079 0.52447 0.52611 0.53458 Eigenvalues --- 0.53977 0.54752 0.55082 0.57035 0.57640 Eigenvalues --- 0.60902 0.67164 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-9.87877648D-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: 0.47044 0.52956 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002416 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 3.33857 -0.00000 -0.00000 0.00000 -0.00000 3.33857 R2 3.16845 -0.00000 0.00000 -0.00000 0.00000 3.16845 R3 2.54961 0.00000 -0.00000 -0.00000 -0.00000 2.54961 R4 2.60348 0.00000 0.00000 -0.00000 0.00000 2.60348 R5 1.82366 -0.00000 -0.00000 0.00000 -0.00000 1.82366 R6 2.66043 0.00000 -0.00000 -0.00000 -0.00000 2.66043 R7 2.56481 -0.00000 0.00000 -0.00000 0.00000 2.56481 R8 2.49036 -0.00000 -0.00000 -0.00000 -0.00000 2.49036 R9 2.55377 -0.00000 -0.00000 0.00000 -0.00000 2.55377 R10 2.48893 -0.00000 -0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 0.00000 0.00000 0.00000 0.00000 2.53972 R12 2.71945 -0.00000 -0.00000 0.00000 -0.00000 2.71945 R13 2.53348 -0.00000 -0.00000 0.00000 -0.00000 2.53348 R14 2.51833 -0.00000 0.00000 -0.00000 0.00000 2.51833 R15 2.19015 -0.00000 0.00000 -0.00000 0.00000 2.19015 R16 2.03587 -0.00000 -0.00000 -0.00000 -0.00000 2.03587 R17 2.03322 -0.00000 0.00000 -0.00000 0.00000 2.03322 R18 2.92227 0.00000 -0.00000 0.00000 -0.00000 2.92227 R19 2.04700 -0.00000 -0.00000 0.00000 -0.00000 2.04700 R20 2.05588 0.00000 -0.00000 0.00000 -0.00000 2.05588 R21 2.93882 -0.00000 -0.00000 0.00000 -0.00000 2.93882 R22 2.78266 0.00000 0.00000 0.00000 0.00000 2.78266 R23 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R24 2.62786 0.00000 0.00000 0.00000 0.00000 2.62786 R25 2.61310 0.00000 -0.00000 -0.00000 -0.00000 2.61310 R26 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R27 2.63003 0.00000 0.00000 0.00000 0.00000 2.63003 R28 2.61775 0.00000 0.00000 0.00000 0.00000 2.61775 R29 2.05252 -0.00000 -0.00000 0.00000 -0.00000 2.05252 R30 2.58171 0.00000 0.00000 0.00000 0.00000 2.58171 R31 2.60113 -0.00000 0.00000 0.00000 0.00000 2.60113 R32 2.04223 -0.00000 -0.00000 0.00000 0.00000 2.04223 R33 2.65333 0.00000 0.00000 -0.00000 0.00000 2.65333 R34 2.03616 -0.00000 -0.00000 -0.00000 -0.00000 2.03616 R35 2.77325 0.00000 0.00000 -0.00000 0.00000 2.77325 R36 2.64014 0.00000 0.00000 -0.00000 0.00000 2.64014 R37 2.64207 0.00000 0.00000 -0.00000 0.00000 2.64207 R38 2.61230 0.00000 -0.00000 0.00000 -0.00000 2.61230 R39 2.04110 -0.00000 -0.00000 -0.00000 -0.00000 2.04110 R40 2.64058 0.00000 -0.00000 0.00000 -0.00000 2.64058 R41 2.04052 -0.00000 -0.00000 0.00000 -0.00000 2.04052 R42 2.64229 0.00000 -0.00000 0.00000 0.00000 2.64229 R43 2.69855 0.00000 -0.00000 0.00000 -0.00000 2.69855 R44 2.61004 0.00000 -0.00000 0.00000 -0.00000 2.61004 R45 2.04086 0.00000 -0.00000 0.00000 -0.00000 2.04086 R46 2.04025 -0.00000 -0.00000 -0.00000 -0.00000 2.04025 A1 1.55281 -0.00000 0.00000 -0.00000 0.00000 1.55281 A2 1.90712 0.00000 0.00000 -0.00000 0.00000 1.90712 A3 1.78887 -0.00000 -0.00000 0.00000 -0.00000 1.78887 A4 1.78510 0.00000 0.00000 -0.00000 0.00000 1.78510 A5 1.91589 -0.00000 -0.00000 0.00000 -0.00000 1.91589 A6 2.10724 -0.00000 -0.00000 0.00000 -0.00000 2.10724 A7 2.25339 0.00000 0.00000 0.00000 0.00000 2.25339 A8 1.95723 -0.00000 0.00000 0.00000 0.00000 1.95723 A9 2.01034 -0.00000 -0.00000 0.00000 -0.00000 2.01034 A10 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 -0.00000 -0.00000 -0.00000 -0.00000 2.12192 A12 1.92446 0.00000 0.00000 -0.00000 0.00000 1.92446 A13 2.21970 -0.00000 -0.00000 0.00000 -0.00000 2.21970 A14 2.13902 -0.00000 0.00000 -0.00000 0.00000 2.13902 A15 1.92989 0.00000 -0.00000 -0.00000 -0.00000 1.92989 A16 1.87877 -0.00000 0.00000 0.00000 0.00000 1.87877 A17 1.91740 0.00000 0.00000 0.00000 0.00000 1.91740 A18 1.92798 -0.00000 0.00000 -0.00000 0.00000 1.92798 A19 1.88826 -0.00000 -0.00000 0.00000 -0.00000 1.88826 A20 1.92181 -0.00000 -0.00000 0.00000 -0.00000 1.92181 A21 1.83125 0.00000 -0.00000 0.00000 -0.00000 1.83125 A22 1.95281 -0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.07767 D59 3.13592 0.00000 0.00000 0.00000 0.00000 3.13592 D60 -0.05089 0.00000 -0.00000 0.00000 -0.00000 -0.05089 D61 0.05206 -0.00000 -0.00000 0.00000 -0.00000 0.05206 D62 -3.13475 -0.00000 -0.00000 0.00000 -0.00000 -3.13475 D63 -3.10158 -0.00000 -0.00000 -0.00000 -0.00000 -3.10158 D64 0.08206 -0.00000 0.00000 -0.00000 0.00000 0.08206 D65 0.08592 -0.00000 0.00000 -0.00000 0.00000 0.08592 D66 -3.01363 0.00000 0.00000 -0.00000 0.00000 -3.01363 D67 -0.03782 -0.00000 -0.00000 0.00000 -0.00000 -0.03782 D68 3.05958 -0.00000 -0.00000 0.00000 -0.00000 3.05958 D69 3.05048 0.00000 -0.00000 0.00000 -0.00000 3.05048 D70 -0.04363 0.00000 -0.00000 -0.00000 -0.00000 -0.04363 D71 0.08517 -0.00000 0.00000 -0.00000 0.00000 0.08518 D72 -3.11610 0.00000 0.00000 -0.00000 0.00000 -3.11610 D73 -3.06508 -0.00000 0.00000 -0.00000 0.00000 -3.06508 D74 0.01683 -0.00000 0.00000 -0.00000 0.00000 0.01683 D75 0.00174 -0.00000 -0.00000 -0.00000 -0.00000 0.00174 D76 3.13365 -0.00000 0.00000 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0.00000 -0.00000 0.00000 -0.00380 D95 -0.00096 0.00000 0.00000 -0.00000 0.00000 -0.00096 D96 3.14090 0.00000 -0.00000 -0.00000 -0.00000 3.14090 D97 3.13939 0.00000 0.00000 -0.00000 0.00000 3.13939 D98 -0.00194 0.00000 0.00000 -0.00000 0.00000 -0.00193 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D103 0.00035 -0.00000 -0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 0.00000 -0.00000 0.00000 -0.00000 3.14051 D105 -3.14053 -0.00000 -0.00000 -0.00000 -0.00000 -3.14053 D106 -0.00037 0.00000 -0.00000 0.00000 -0.00000 -0.00037 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=-9.875458D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232988 5.345030 7.761932 2 9 0 -0.190507 7.364957 1.404118 3 9 0 2.984921 10.101591 4.850508 4 8 0 2.750453 5.900376 5.089308 5 1 0 1.807514 5.708604 5.015877 6 7 0 4.881589 6.221706 1.538580 7 7 0 4.823725 8.230828 2.567277 8 7 0 4.701906 7.230225 3.467404 9 7 0 1.897488 7.717778 8.766771 10 7 0 -0.126121 9.166919 15.928871 11 6 0 4.932426 7.573718 1.431011 12 6 0 4.726899 6.044479 2.835256 13 6 0 4.432866 7.515266 4.852069 14 6 0 2.936210 7.293472 5.171724 15 6 0 2.054724 8.057731 4.143423 16 6 0 1.276309 7.346433 3.231457 17 6 0 0.556280 8.057445 2.289046 18 6 0 0.540327 9.448888 2.264294 19 6 0 1.343761 10.158564 3.141664 20 6 0 2.091771 9.443500 4.033641 21 6 0 2.580967 7.822247 6.499323 22 6 0 2.227450 7.106035 7.620355 23 6 0 1.797229 5.503446 9.373219 24 6 0 1.660100 6.849269 9.749259 25 6 0 1.279789 7.324117 11.084756 26 6 0 1.086457 6.437881 12.147346 27 6 0 0.724787 6.907748 13.396091 28 6 0 0.552448 8.280026 13.595321 29 6 0 0.745418 9.175293 12.538751 30 6 0 1.106519 8.695444 11.294968 31 6 0 0.178045 8.769363 14.883568 32 1 0 5.059810 8.087032 0.492431 33 1 0 4.632986 5.108150 3.356888 34 1 0 1.257847 6.267788 3.199757 35 1 0 -0.142547 9.934025 1.572890 36 1 0 2.587619 8.896363 6.618275 37 1 0 1.651087 4.629205 9.985857 38 1 0 1.220070 5.374658 12.011964 39 1 0 0.576745 6.220012 14.215273 40 1 0 0.611340 10.235034 12.697892 41 1 0 1.257340 9.376959 10.471289 42 1 0 4.710497 8.546193 5.035052 43 1 0 5.017467 6.852207 5.486244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097551 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802505 4.447515 4.551040 0.965040 0.000000 6 N 6.820099 5.201082 5.442400 4.153633 4.669561 7 N 6.482607 5.219692 3.477657 4.011247 4.631931 8 N 5.300235 5.311403 3.620187 2.864829 3.618095 9 N 2.598499 7.661127 4.711920 4.189777 4.256064 10 N 9.320468 14.636245 11.544796 11.680800 11.610010 11 C 7.234264 5.127255 4.677165 4.576486 5.108326 12 C 5.566054 5.288922 4.853440 3.001309 3.659335 13 C 4.244608 5.769448 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407840 1.951935 15 C 4.525940 3.608988 2.354272 2.456200 2.518072 16 C 5.044409 2.343300 3.623751 2.777732 2.479681 17 C 6.334116 1.349196 4.078959 4.160386 3.810282 18 C 7.066171 2.369977 3.618088 5.045523 4.813179 19 C 6.731100 3.630053 2.369978 4.889199 4.850761 20 C 5.542342 4.055062 1.377705 3.755267 3.872343 21 C 2.802119 5.818187 2.842038 2.389656 2.695613 22 C 1.766696 6.674965 4.149599 2.851902 2.985376 23 C 1.676672 8.421573 6.558084 4.406595 4.362182 24 C 2.557422 8.563413 6.027479 4.878976 4.871114 25 C 3.983282 9.791741 7.034749 6.335241 6.302354 26 C 4.662694 10.858502 8.382767 7.271430 7.204833 27 C 6.038254 12.035540 9.398714 8.609341 8.534532 28 C 6.742911 12.248051 9.257796 9.101989 9.044018 29 C 6.300935 11.319599 8.061172 8.380897 8.351025 30 C 4.997655 10.063865 6.858331 7.001795 6.988533 31 C 8.164959 13.557425 10.503128 10.525013 10.459194 32 H 8.267717 5.377583 5.230339 5.589801 6.057715 33 H 5.022003 5.672087 5.466395 2.678215 3.331079 34 H 4.755609 2.554570 4.517278 2.435830 1.978158 35 H 8.062648 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103329 2.176103 3.367520 3.652130 37 H 2.407666 9.193588 7.622200 5.176936 5.088249 38 H 4.369171 10.884733 8.760425 7.109262 7.028644 39 H 6.719699 12.885080 10.419443 9.386715 9.295441 40 H 7.134815 11.680310 8.199582 9.014190 8.996264 41 H 4.954690 9.399894 5.924762 6.578885 6.597048 42 H 4.880714 6.212797 2.330436 3.293185 4.059507 43 H 3.899187 6.636991 3.885086 2.490561 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961773 6.874577 6.015460 0.000000 10 N 15.518759 14.279686 13.503658 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781472 14.308885 13 C 3.585227 2.425917 1.439071 4.668410 12.091645 14 C 4.258276 3.350297 2.454870 3.766078 11.340365 15 C 4.259972 3.190857 2.854705 4.638495 12.036742 16 C 4.138706 3.715838 3.435679 5.582425 12.903693 17 C 4.758302 4.280018 4.388512 6.623831 13.701876 18 C 5.457831 4.463515 4.867101 6.864461 13.683724 19 C 5.530367 4.019482 4.467484 6.156775 12.909553 20 C 4.938458 3.329320 3.468720 5.041665 12.103389 21 C 5.697680 4.545095 3.747187 2.370522 9.902163 22 C 6.694362 5.791321 4.835842 1.340661 8.877948 23 C 8.450487 7.932158 6.804232 2.298064 7.752218 24 C 8.842345 7.968569 6.989951 1.332645 6.837375 25 C 10.262443 9.269793 8.351273 2.430962 5.370098 26 C 11.269236 10.438370 9.436137 3.704618 4.818498 27 C 12.583728 11.653971 10.700481 4.843757 3.498982 28 C 12.974711 11.826410 10.995216 5.043823 2.586985 29 C 12.117563 10.814569 10.085952 4.204693 3.500366 30 C 10.749773 9.497688 8.737530 2.823693 4.818168 31 C 14.377155 13.174346 12.375907 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865739 16.320040 33 H 2.146638 3.226606 2.126069 6.599996 14.041989 34 H 3.986620 4.119349 3.586009 5.788200 13.128239 35 H 6.246954 5.343552 5.862461 7.799066 14.376471 36 H 6.182183 4.674793 4.144178 2.545855 9.701793 37 H 9.183065 8.835873 7.652649 3.329590 7.685618 38 H 11.127263 10.504578 9.411473 4.059604 5.615660 39 H 13.387690 12.560097 11.556565 5.802917 3.480617 40 H 12.604446 11.153044 10.533922 4.841949 3.481945 41 H 10.143179 8.746778 8.094931 2.463341 5.634118 42 H 4.202122 2.490420 2.046795 4.746052 11.935386 43 H 4.000006 3.233961 2.078026 4.609266 11.868565 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249276 3.197754 1.546399 0.000000 15 C 3.984046 3.592354 2.540080 1.555157 0.000000 16 C 4.081722 3.709263 3.552287 2.553961 1.394116 17 C 4.485629 4.663093 4.678778 3.815436 2.384124 18 C 4.847799 5.426175 5.058392 4.340417 2.785649 19 C 4.741970 5.335279 4.410792 3.855618 2.433616 20 C 4.282416 4.464680 3.141439 2.575060 1.390604 21 C 5.592755 4.603355 2.497442 1.472522 2.425417 22 C 6.770790 5.501938 3.562968 2.556026 3.608963 23 C 8.786020 7.184751 5.606675 4.706807 5.825928 24 C 8.968065 7.606338 5.666944 4.772798 5.748173 25 C 10.324672 9.031849 6.987476 6.140734 7.022878 26 C 11.442091 10.006129 8.098166 7.267251 8.223396 27 C 12.700822 11.326667 9.333769 8.525221 9.418230 28 C 12.948108 11.755965 9.596195 8.809801 9.573119 29 C 11.978229 10.945867 8.685508 7.912895 8.569991 30 C 10.639242 9.576090 7.346316 6.542738 7.242262 31 C 14.317995 13.163544 10.968466 10.203218 10.926072 32 H 1.077335 3.125969 4.441443 5.199538 4.728758 33 H 3.142880 1.075933 2.840743 3.308823 3.995761 34 H 4.282108 3.495289 3.790393 2.785244 2.174722 35 H 5.598798 6.358745 6.126812 5.422442 3.867315 36 H 5.844246 5.198172 2.903765 2.187073 2.666865 37 H 9.624071 7.911683 6.513327 5.650287 6.786144 38 H 11.426899 9.846750 8.134394 7.308616 8.355205 39 H 13.573571 12.114429 10.208671 9.407719 10.344264 40 H 12.357062 11.479119 9.141015 8.408390 8.944436 41 H 9.923938 9.025091 6.717552 5.936743 6.512915 42 H 3.739528 3.331358 1.083224 2.176254 2.843717 43 H 4.119797 2.786502 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550702 4.677724 4.974499 4.273515 2.991215 22 C 4.497210 5.667526 6.084631 5.491585 4.283301 23 C 6.433445 7.632062 8.226975 7.791536 6.642430 24 C 6.547993 7.637596 8.002287 7.396743 6.291634 25 C 7.853332 8.855831 9.102857 8.433913 7.407383 26 C 8.964073 10.004507 10.345972 9.747410 8.710719 27 C 10.189034 11.167660 11.419646 10.775166 9.795619 28 C 10.430976 11.308466 11.391161 10.650541 9.754430 29 C 9.500121 10.312216 10.280145 9.467316 8.615190 30 C 8.177339 9.045244 9.079720 8.286939 7.365947 31 C 11.789937 12.620296 12.642748 11.881123 11.038013 32 H 4.729232 4.848761 5.041814 5.011857 4.815541 33 H 4.036450 5.143750 6.065116 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948716 4.855135 4.842916 3.902199 2.688039 37 H 7.290111 8.496607 9.169823 8.804046 7.668149 38 H 8.999354 10.108071 10.586711 10.078853 8.998276 39 H 11.063564 12.066958 12.379534 11.778171 10.786650 40 H 9.919658 10.634331 10.463414 9.584560 8.825387 41 H 7.519213 8.317553 8.238570 7.371687 6.491842 42 H 4.060299 5.003693 5.087463 4.185639 2.943758 43 H 4.395974 5.619329 6.096596 5.470390 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792430 3.598290 2.551851 1.467538 0.000000 26 C 6.004181 4.716136 3.012332 2.499826 1.397100 27 C 7.200494 5.971301 4.393825 3.765318 2.413226 28 C 7.394432 6.315386 5.204327 4.250429 2.783114 29 C 6.455591 5.537947 4.960782 3.745437 2.413816 30 C 5.092610 4.157581 3.789334 2.470634 1.398124 31 C 8.773062 7.727935 6.606960 5.678414 4.211122 32 H 6.503655 7.732524 9.807536 9.938760 11.272442 33 H 4.631631 5.287278 6.662884 7.261677 8.710591 34 H 3.879964 4.602660 6.243940 6.587556 7.955471 35 H 6.012228 7.084226 9.178121 8.922907 9.965454 36 H 1.080704 2.083065 4.441432 3.854082 4.912416 37 H 4.818310 3.473108 1.077488 2.232654 2.933937 38 H 6.183198 4.826874 2.704195 2.736410 2.159553 39 H 8.131417 6.855859 5.044654 4.638417 3.393148 40 H 6.937091 6.179306 5.903195 4.610612 3.394477 41 H 4.466053 3.771741 4.062184 2.659465 2.142663 42 H 2.683857 3.863078 6.046911 5.865852 7.061313 43 H 2.811376 3.521797 5.224716 5.426344 6.748056 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423538 13.663366 13.857824 12.841812 11.519266 33 H 9.571740 10.922371 11.468962 10.768540 9.397753 34 H 8.950847 10.230295 10.611995 9.794538 8.452742 35 H 11.205026 12.235143 12.155558 11.027886 9.879932 36 H 6.234441 7.305034 7.293899 6.206734 4.909734 37 H 2.874395 4.204698 5.250117 5.291920 4.306347 38 H 1.080104 2.124024 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256111 9.406240 9.520421 8.510177 7.224782 43 H 7.745630 8.999770 9.366545 8.566503 7.241153 31 32 33 34 35 31 C 0.000000 32 H 15.211905 0.000000 33 H 12.888574 4.154640 0.000000 34 H 11.997304 5.009410 3.572256 0.000000 35 H 13.365380 5.625238 7.019790 4.248423 0.000000 36 H 8.610299 6.655277 5.400994 4.512645 5.829791 37 H 6.580147 10.663072 7.284528 6.992192 10.106249 38 H 4.566832 12.441874 9.307490 8.857432 11.472525 39 H 2.665477 14.556787 11.644478 11.036656 13.196255 40 H 2.667042 13.167236 11.389159 10.313660 11.154579 41 H 4.582822 10.756407 8.957255 7.908357 9.025050 42 H 10.843716 4.579111 3.826537 4.525509 6.120840 43 H 10.742680 5.144391 2.779158 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585171 2.201495 0.000000 39 H 8.301859 4.644657 2.446030 0.000000 40 H 6.531422 6.313598 4.946141 4.292323 0.000000 41 H 4.104428 4.788720 4.288762 4.944385 2.472119 42 H 2.671296 7.015216 8.421343 10.333222 8.852931 43 H 3.371087 6.043241 7.693399 9.814053 9.103040 41 42 43 41 H 0.000000 42 H 6.493622 0.000000 43 H 6.735250 1.779717 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): 0.3356620 0.0584122 0.0556087 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 2821.9891809308 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 = 2821.9539908075 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= 0.000037 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3025. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3435 1156. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3025. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3169 985. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.51D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001203 -0.000000258 -0.000000588 2 9 -0.000001741 0.000002891 0.000000626 3 9 0.000001005 -0.000000039 0.000000365 4 8 -0.000001621 0.000000069 -0.000000590 5 1 -0.000001761 0.000000704 -0.000000363 6 7 -0.000002440 -0.000000429 -0.000001124 7 7 -0.000000843 -0.000000636 -0.000000615 8 7 -0.000001229 -0.000000792 -0.000000824 9 7 0.000000624 -0.000000287 0.000000112 10 7 0.000003632 -0.000000756 0.000001068 11 6 -0.000001598 -0.000000425 -0.000000805 12 6 -0.000002182 -0.000000648 -0.000001128 13 6 -0.000000642 -0.000000955 -0.000000671 14 6 -0.000000693 -0.000000082 -0.000000292 15 6 -0.000000505 0.000000792 0.000000137 16 6 -0.000001229 0.000001486 0.000000191 17 6 -0.000001036 0.000002173 0.000000584 18 6 -0.000000141 0.000002212 0.000000933 19 6 0.000000590 0.000001437 0.000000899 20 6 0.000000381 0.000000789 0.000000493 21 6 0.000000033 -0.000000164 -0.000000060 22 6 -0.000000104 -0.000000215 -0.000000148 23 6 -0.000000639 -0.000000372 -0.000000403 24 6 0.000000342 -0.000000382 -0.000000030 25 6 0.000001040 -0.000000468 0.000000189 26 6 0.000000776 -0.000000603 0.000000032 27 6 0.000001442 -0.000000661 0.000000252 28 6 0.000002382 -0.000000611 0.000000645 29 6 0.000002649 -0.000000495 0.000000821 30 6 0.000001979 -0.000000401 0.000000590 31 6 0.000003086 -0.000000714 0.000000825 32 1 -0.000001537 -0.000000279 -0.000000716 33 1 -0.000002634 -0.000000712 -0.000001333 34 1 -0.000001929 0.000001505 -0.000000066 35 1 -0.000000035 0.000002820 0.000001245 36 1 0.000000761 -0.000000202 0.000000201 37 1 -0.000001023 -0.000000437 -0.000000585 38 1 0.000000051 -0.000000659 -0.000000277 39 1 0.000001237 -0.000000788 0.000000118 40 1 0.000003386 -0.000000440 0.000001103 41 1 0.000002185 -0.000000298 0.000000703 42 1 0.000000075 -0.000001181 -0.000000501 43 1 -0.000000891 -0.000001491 -0.000001012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003632 RMS 0.000001160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000036 RMS 0.000000008 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= 3.64D-11 DEPred=-9.88D-12 R=-3.68D+00 Trust test=-3.68D+00 RLast= 7.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00089 0.00346 0.00512 0.00618 0.00961 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01973 0.02088 0.02119 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02326 0.02383 0.02478 0.02504 0.02517 Eigenvalues --- 0.02724 0.02939 0.03939 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07141 0.07338 Eigenvalues --- 0.07947 0.08365 0.09125 0.11870 0.12707 Eigenvalues --- 0.14211 0.15808 0.15870 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16099 Eigenvalues --- 0.16142 0.16756 0.20178 0.21427 0.22088 Eigenvalues --- 0.22718 0.23006 0.23188 0.23739 0.23818 Eigenvalues --- 0.24025 0.24399 0.24804 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33117 0.34248 0.34730 Eigenvalues --- 0.34949 0.35365 0.35519 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38014 0.40979 Eigenvalues --- 0.41089 0.41391 0.42084 0.42497 0.42970 Eigenvalues --- 0.44026 0.45216 0.45580 0.46210 0.46382 Eigenvalues --- 0.46631 0.47178 0.47474 0.47844 0.49753 Eigenvalues --- 0.50297 0.52079 0.52447 0.52611 0.53458 Eigenvalues --- 0.53977 0.54752 0.55082 0.57035 0.57640 Eigenvalues --- 0.60902 0.67164 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-1.15851334D-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= 8.93653451D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001691 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 3.33857 0.00000 0.00000 0.00000 0.00000 3.33857 R2 3.16845 0.00000 0.00000 0.00000 0.00000 3.16845 R3 2.54961 0.00000 0.00000 0.00000 0.00000 2.54961 R4 2.60348 -0.00000 0.00000 -0.00000 -0.00000 2.60348 R5 1.82366 -0.00000 0.00000 0.00000 0.00000 1.82366 R6 2.66043 0.00000 0.00000 0.00000 0.00000 2.66043 R7 2.56481 0.00000 0.00000 -0.00000 -0.00000 2.56481 R8 2.49036 -0.00000 0.00000 0.00000 0.00000 2.49036 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48893 0.00000 0.00000 0.00000 0.00000 2.48893 R11 2.53972 0.00000 0.00000 -0.00000 -0.00000 2.53972 R12 2.71945 0.00000 0.00000 0.00000 0.00000 2.71945 R13 2.53348 0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.51833 0.00000 0.00000 -0.00000 -0.00000 2.51833 R15 2.19015 0.00000 0.00000 0.00000 0.00000 2.19015 R16 2.03587 0.00000 0.00000 0.00000 0.00000 2.03587 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92227 -0.00000 0.00000 0.00000 0.00000 2.92227 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05588 -0.00000 0.00000 0.00000 0.00000 2.05588 R21 2.93882 0.00000 0.00000 0.00000 0.00000 2.93882 R22 2.78266 0.00000 0.00000 -0.00000 -0.00000 2.78266 R23 2.63450 0.00000 0.00000 -0.00000 -0.00000 2.63450 R24 2.62786 -0.00000 0.00000 -0.00000 -0.00000 2.62786 R25 2.61310 -0.00000 0.00000 0.00000 0.00000 2.61310 R26 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R27 2.63003 0.00000 0.00000 -0.00000 -0.00000 2.63003 R28 2.61775 0.00000 0.00000 0.00000 0.00000 2.61775 R29 2.05252 0.00000 0.00000 0.00000 0.00000 2.05252 R30 2.58171 -0.00000 0.00000 -0.00000 -0.00000 2.58171 R31 2.60113 -0.00000 0.00000 -0.00000 -0.00000 2.60113 R32 2.04223 -0.00000 0.00000 -0.00000 -0.00000 2.04223 R33 2.65333 0.00000 0.00000 -0.00000 -0.00000 2.65333 R34 2.03616 0.00000 0.00000 0.00000 0.00000 2.03616 R35 2.77325 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2.25339 A8 1.95723 0.00000 0.00000 -0.00000 -0.00000 1.95723 A9 2.01034 0.00000 0.00000 0.00000 0.00000 2.01034 A10 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A11 2.12192 0.00000 0.00000 -0.00000 -0.00000 2.12192 A12 1.92446 0.00000 0.00000 -0.00000 -0.00000 1.92446 A13 2.21970 0.00000 0.00000 0.00000 0.00000 2.21970 A14 2.13902 -0.00000 0.00000 -0.00000 -0.00000 2.13902 A15 1.92989 -0.00000 0.00000 0.00000 0.00000 1.92989 A16 1.87877 0.00000 0.00000 -0.00000 -0.00000 1.87877 A17 1.91740 -0.00000 0.00000 0.00000 0.00000 1.91740 A18 1.92798 0.00000 0.00000 -0.00000 -0.00000 1.92798 A19 1.88826 -0.00000 0.00000 0.00000 0.00000 1.88826 A20 1.92181 0.00000 0.00000 0.00000 0.00000 1.92181 A21 1.83125 -0.00000 0.00000 0.00000 0.00000 1.83125 A22 1.95281 0.00000 0.00000 0.00000 0.00000 1.95281 A23 1.95658 -0.00000 0.00000 -0.00000 -0.00000 1.95658 A24 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A25 1.94803 0.00000 0.00000 -0.00000 -0.00000 1.94803 A26 1.85764 -0.00000 0.00000 0.00000 0.00000 1.85764 A27 2.09242 0.00000 0.00000 -0.00000 -0.00000 2.09242 A28 2.12566 -0.00000 0.00000 -0.00000 -0.00000 2.12566 A29 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 A30 2.06487 -0.00000 0.00000 0.00000 0.00000 2.06487 A31 2.13967 0.00000 0.00000 -0.00000 -0.00000 2.13967 A32 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A33 2.06157 0.00000 0.00000 0.00000 0.00000 2.06157 A34 2.08879 0.00000 0.00000 0.00000 0.00000 2.08879 A35 2.13195 -0.00000 0.00000 -0.00000 -0.00000 2.13195 A36 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A37 2.05453 0.00000 0.00000 0.00000 0.00000 2.05453 A38 2.14004 0.00000 0.00000 0.00000 0.00000 2.14004 A39 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 A40 2.03362 -0.00000 0.00000 0.00000 0.00000 2.03362 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.16342 -0.00000 0.00000 -0.00000 -0.00000 2.16342 A43 2.22609 -0.00000 0.00000 -0.00000 -0.00000 2.22609 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01429 0.00000 0.00000 -0.00000 -0.00000 2.01429 A46 1.96825 -0.00000 0.00000 0.00000 0.00000 1.96825 A47 2.19335 -0.00000 0.00000 -0.00000 -0.00000 2.19335 A48 2.12024 0.00000 0.00000 -0.00000 -0.00000 2.12024 A49 1.95338 -0.00000 0.00000 -0.00000 -0.00000 1.95338 A50 2.10018 -0.00000 0.00000 0.00000 0.00000 2.10018 A51 2.22961 0.00000 0.00000 -0.00000 -0.00000 2.22961 A52 1.99306 -0.00000 0.00000 0.00000 0.00000 1.99306 A53 2.10157 0.00000 0.00000 0.00000 0.00000 2.10157 A54 2.18851 -0.00000 0.00000 -0.00000 -0.00000 2.18851 A55 2.12087 0.00000 0.00000 -0.00000 -0.00000 2.12087 A56 2.07865 0.00000 0.00000 0.00000 0.00000 2.07865 A57 2.08366 -0.00000 0.00000 0.00000 0.00000 2.08366 A58 2.10324 -0.00000 0.00000 -0.00000 -0.00000 2.10324 A59 2.10828 0.00000 0.00000 -0.00000 -0.00000 2.10828 A60 2.07165 0.00000 0.00000 0.00000 0.00000 2.07166 A61 2.08848 0.00000 0.00000 -0.00000 -0.00000 2.08848 A62 2.09983 -0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09488 0.00000 0.00000 -0.00000 -0.00000 2.09488 A64 2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A65 2.09150 -0.00000 0.00000 -0.00000 -0.00000 2.09150 A66 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A67 2.08761 0.00000 0.00000 -0.00000 -0.00000 2.08761 A68 2.09416 0.00000 0.00000 0.00000 0.00000 2.09416 A69 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A70 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A71 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A73 3.14200 -0.00000 0.00000 0.00000 0.00000 3.14200 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00594 -0.00000 0.00000 -0.00000 -0.00000 -0.00594 D2 3.08046 -0.00000 0.00000 -0.00000 -0.00000 3.08046 D3 0.00231 0.00000 0.00000 -0.00000 -0.00000 0.00231 D4 3.13792 0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.84931 0.00000 0.00000 -0.00000 -0.00000 -2.84931 D6 -0.76889 -0.00000 0.00000 -0.00000 -0.00000 -0.76889 D7 1.31659 0.00000 0.00000 0.00000 0.00000 1.31659 D8 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D9 3.13666 -0.00000 0.00000 -0.00000 -0.00000 3.13666 D10 -0.01124 -0.00000 0.00000 -0.00000 -0.00000 -0.01124 D11 3.13337 -0.00000 0.00000 -0.00000 -0.00000 3.13337 D12 -0.01275 -0.00000 0.00000 0.00000 0.00000 -0.01275 D13 -3.04142 -0.00000 0.00000 -0.00000 -0.00000 -3.04142 D14 0.00595 0.00000 0.00000 -0.00000 -0.00000 0.00595 D15 -3.12773 0.00000 0.00000 0.00000 0.00000 -3.12773 D16 0.01589 0.00000 0.00000 -0.00000 -0.00000 0.01589 D17 -3.12856 0.00000 0.00000 0.00000 0.00000 -3.12856 D18 3.03232 0.00000 0.00000 0.00000 0.00000 3.03233 D19 -0.11212 0.00000 0.00000 0.00000 0.00000 -0.11212 D20 1.76021 0.00000 0.00000 0.00000 0.00000 1.76021 D21 -0.34729 0.00000 0.00000 0.00000 0.00000 -0.34728 D22 -2.43999 -0.00000 0.00000 0.00000 0.00000 -2.43999 D23 -1.24429 0.00000 0.00000 0.00000 0.00000 -1.24429 D24 2.93140 0.00000 0.00000 0.00000 0.00000 2.93140 D25 0.83869 -0.00000 0.00000 0.00000 0.00000 0.83870 D26 0.00804 0.00000 0.00000 0.00000 0.00000 0.00804 D27 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D45 0.10710 0.00000 0.00000 0.00000 0.00000 0.10710 D46 -3.02570 0.00000 0.00000 0.00000 0.00000 -3.02570 D47 -1.94156 0.00000 0.00000 0.00000 0.00000 -1.94156 D48 1.20882 0.00000 0.00000 0.00000 0.00000 1.20882 D49 2.24751 0.00000 0.00000 0.00000 0.00000 2.24751 D50 -0.88530 0.00000 0.00000 0.00000 0.00000 -0.88530 D51 -3.08673 0.00000 0.00000 0.00000 0.00000 -3.08673 D52 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D53 -0.02846 0.00000 0.00000 -0.00000 -0.00000 -0.02846 D54 3.05321 -0.00000 0.00000 -0.00000 -0.00000 3.05321 D55 0.03888 -0.00000 0.00000 -0.00000 -0.00000 0.03888 D56 3.13427 -0.00000 0.00000 -0.00000 -0.00000 3.13427 D57 -3.01772 0.00000 0.00000 -0.00000 -0.00000 -3.01772 D58 0.07767 -0.00000 0.00000 -0.00000 -0.00000 0.07767 D59 3.13592 -0.00000 0.00000 -0.00000 -0.00000 3.13592 D60 -0.05089 0.00000 0.00000 0.00000 0.00000 -0.05089 D61 0.05206 0.00000 0.00000 0.00000 0.00000 0.05206 D62 -3.13475 0.00000 0.00000 0.00000 0.00000 -3.13475 D63 -3.10158 -0.00000 0.00000 -0.00000 -0.00000 -3.10158 D64 0.08206 -0.00000 0.00000 -0.00000 -0.00000 0.08206 D65 0.08592 -0.00000 0.00000 -0.00000 -0.00000 0.08592 D66 -3.01363 -0.00000 0.00000 -0.00000 -0.00000 -3.01363 D67 -0.03782 0.00000 0.00000 0.00000 0.00000 -0.03782 D68 3.05958 0.00000 0.00000 0.00000 0.00000 3.05958 D69 3.05048 -0.00000 0.00000 0.00000 0.00000 3.05048 D70 -0.04363 0.00000 0.00000 0.00000 0.00000 -0.04363 D71 0.08518 0.00000 0.00000 -0.00000 -0.00000 0.08518 D72 -3.11610 0.00000 0.00000 -0.00000 -0.00000 -3.11610 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01683 0.00000 0.00000 -0.00000 -0.00000 0.01683 D75 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00174 D76 3.13365 -0.00000 0.00000 -0.00000 -0.00000 3.13365 D77 -3.13333 0.00000 0.00000 0.00000 0.00000 -3.13332 D78 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D79 -3.08873 0.00000 0.00000 0.00003 0.00003 -3.08870 D80 0.05392 0.00000 0.00000 0.00003 0.00003 0.05394 D81 0.06310 0.00000 0.00000 0.00003 0.00003 0.06313 D82 -3.07744 0.00000 0.00000 0.00003 0.00003 -3.07741 D83 -3.13849 -0.00000 0.00000 -0.00000 -0.00000 -3.13849 D84 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D85 0.00205 -0.00000 0.00000 0.00000 0.00000 0.00205 D86 -3.13503 0.00000 0.00000 0.00000 0.00000 -3.13503 D87 3.13865 -0.00000 0.00000 0.00000 0.00000 3.13865 D88 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D89 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D90 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D91 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D94 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D97 3.13939 -0.00000 0.00000 -0.00000 -0.00000 3.13939 D98 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D106 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 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=-1.482686D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232978 5.345029 7.761930 2 9 0 -0.190503 7.364969 1.404111 3 9 0 2.984927 10.101590 4.850510 4 8 0 2.750445 5.900376 5.089307 5 1 0 1.807505 5.708607 5.015874 6 7 0 4.881588 6.221700 1.538583 7 7 0 4.823730 8.230821 2.567280 8 7 0 4.701905 7.230219 3.467406 9 7 0 1.897486 7.717779 8.766771 10 7 0 -0.126114 9.166917 15.928874 11 6 0 4.932431 7.573712 1.431014 12 6 0 4.726894 6.044473 2.835258 13 6 0 4.432864 7.515260 4.852071 14 6 0 2.936207 7.293471 5.171723 15 6 0 2.054725 8.057734 4.143422 16 6 0 1.276309 7.346440 3.231453 17 6 0 0.556285 8.057455 2.289042 18 6 0 0.540336 9.448897 2.264291 19 6 0 1.343771 10.158570 3.141663 20 6 0 2.091777 9.443503 4.033641 21 6 0 2.580963 7.822246 6.499323 22 6 0 2.227445 7.106036 7.620354 23 6 0 1.797221 5.503446 9.373218 24 6 0 1.660096 6.849270 9.749258 25 6 0 1.279788 7.324117 11.084756 26 6 0 1.086486 6.437883 12.147354 27 6 0 0.724818 6.907750 13.396099 28 6 0 0.552451 8.280025 13.595322 29 6 0 0.745390 9.175290 12.538745 30 6 0 1.106490 8.695442 11.294962 31 6 0 0.178051 8.769361 14.883571 32 1 0 5.059819 8.087025 0.492434 33 1 0 4.632977 5.108144 3.356889 34 1 0 1.257844 6.267794 3.199753 35 1 0 -0.142534 9.934038 1.572885 36 1 0 2.587619 8.896363 6.618275 37 1 0 1.651074 4.629206 9.985856 38 1 0 1.220123 5.374662 12.011976 39 1 0 0.576800 6.220015 14.215287 40 1 0 0.611291 10.235029 12.697882 41 1 0 1.257288 9.376954 10.471277 42 1 0 4.710498 8.546187 5.035055 43 1 0 5.017461 6.852200 5.486247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097554 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802506 4.447516 4.551040 0.965040 0.000000 6 N 6.820098 5.201082 5.442401 4.153633 4.669561 7 N 6.482606 5.219692 3.477659 4.011248 4.631932 8 N 5.300234 5.311403 3.620188 2.864829 3.618095 9 N 2.598499 7.661131 4.711920 4.189777 4.256066 10 N 9.320468 14.636253 11.544797 11.680800 11.610011 11 C 7.234263 5.127255 4.677166 4.576486 5.108326 12 C 5.566052 5.288921 4.853441 3.001309 3.659334 13 C 4.244606 5.769448 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407840 1.951935 15 C 4.525941 3.608988 2.354272 2.456200 2.518072 16 C 5.044411 2.343300 3.623751 2.777732 2.479682 17 C 6.334118 1.349196 4.078959 4.160386 3.810282 18 C 7.066173 2.369977 3.618088 5.045523 4.813179 19 C 6.731102 3.630053 2.369978 4.889199 4.850761 20 C 5.542343 4.055062 1.377704 3.755267 3.872343 21 C 2.802119 5.818187 2.842038 2.389656 2.695613 22 C 1.766697 6.674968 4.149598 2.851902 2.985377 23 C 1.676672 8.421578 6.558084 4.406595 4.362183 24 C 2.557422 8.563418 6.027479 4.878976 4.871115 25 C 3.983282 9.791747 7.034749 6.335241 6.302356 26 C 4.662694 10.858519 8.382766 7.271430 7.204840 27 C 6.038253 12.035557 9.398713 8.609342 8.534537 28 C 6.742910 12.248058 9.257796 9.101989 9.044019 29 C 6.300935 11.319595 8.061174 8.380897 8.351022 30 C 4.997654 10.063859 6.858334 7.001795 6.988530 31 C 8.164958 13.557432 10.503128 10.525013 10.459196 32 H 8.267717 5.377583 5.230341 5.589802 6.057716 33 H 5.022001 5.672086 5.466395 2.678214 3.331078 34 H 4.755611 2.554570 4.517278 2.435830 1.978159 35 H 8.062651 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103329 2.176102 3.367520 3.652130 37 H 2.407667 9.193592 7.622200 5.176937 5.088251 38 H 4.369170 10.884759 8.760422 7.109262 7.028655 39 H 6.719698 12.885104 10.419441 9.386715 9.295449 40 H 7.134815 11.680298 8.199586 9.014189 8.996258 41 H 4.954690 9.399876 5.924767 6.578884 6.597040 42 H 4.880713 6.212796 2.330436 3.293185 4.059507 43 H 3.899185 6.636991 3.885086 2.490561 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961772 6.874577 6.015459 0.000000 10 N 15.518758 14.279686 13.503657 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781471 14.308883 13 C 3.585227 2.425917 1.439071 4.668408 12.091643 14 C 4.258276 3.350298 2.454870 3.766078 11.340366 15 C 4.259972 3.190858 2.854705 4.638496 12.036745 16 C 4.138706 3.715838 3.435679 5.582428 12.903698 17 C 4.758302 4.280019 4.388511 6.623834 13.701883 18 C 5.457831 4.463515 4.867101 6.864465 13.683731 19 C 5.530367 4.019483 4.467484 6.156777 12.909559 20 C 4.938459 3.329321 3.468720 5.041666 12.103393 21 C 5.697680 4.545096 3.747187 2.370522 9.902163 22 C 6.694361 5.791321 4.835841 1.340661 8.877948 23 C 8.450486 7.932158 6.804230 2.298064 7.752217 24 C 8.842344 7.968568 6.989949 1.332645 6.837374 25 C 10.262442 9.269792 8.351271 2.430962 5.370098 26 C 11.269230 10.438364 9.436130 3.704618 4.818498 27 C 12.583723 11.653966 10.700474 4.843756 3.498982 28 C 12.974710 11.826410 10.995215 5.043823 2.586985 29 C 12.117566 10.814574 10.085956 4.204694 3.500366 30 C 10.749776 9.497693 8.737535 2.823694 4.818168 31 C 14.377154 13.174346 12.375905 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865740 16.320041 33 H 2.146638 3.226606 2.126069 6.599994 14.041986 34 H 3.986619 4.119349 3.586008 5.788202 13.128243 35 H 6.246954 5.343552 5.862460 7.799070 14.376480 36 H 6.182183 4.674794 4.144179 2.545855 9.701793 37 H 9.183064 8.835872 7.652648 3.329589 7.685616 38 H 11.127254 10.504567 9.411460 4.059603 5.615660 39 H 13.387682 12.560089 11.556555 5.802916 3.480617 40 H 12.604452 11.153053 10.533930 4.841950 3.481944 41 H 10.143185 8.746788 8.094941 2.463343 5.634117 42 H 4.202122 2.490420 2.046795 4.746051 11.935385 43 H 4.000006 3.233960 2.078026 4.609263 11.868561 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249276 3.197754 1.546399 0.000000 15 C 3.984046 3.592354 2.540080 1.555157 0.000000 16 C 4.081723 3.709262 3.552287 2.553961 1.394116 17 C 4.485630 4.663092 4.678778 3.815436 2.384124 18 C 4.847800 5.426175 5.058392 4.340417 2.785649 19 C 4.741971 5.335279 4.410791 3.855618 2.433616 20 C 4.282418 4.464681 3.141439 2.575060 1.390604 21 C 5.592756 4.603354 2.497442 1.472522 2.425417 22 C 6.770790 5.501937 3.562967 2.556026 3.608964 23 C 8.786019 7.184749 5.606673 4.706807 5.825930 24 C 8.968064 7.606336 5.666942 4.772798 5.748175 25 C 10.324671 9.031847 6.987474 6.140734 7.022880 26 C 11.442086 10.006122 8.098157 7.267249 8.223401 27 C 12.700818 11.326660 9.333761 8.525220 9.418235 28 C 12.948108 11.755963 9.596193 8.809801 9.573122 29 C 11.978232 10.945870 8.685513 7.912896 8.569991 30 C 10.639246 9.576093 7.346321 6.542739 7.242261 31 C 14.317995 13.163542 10.968464 10.203218 10.926075 32 H 1.077335 3.125969 4.441443 5.199539 4.728759 33 H 3.142880 1.075933 2.840743 3.308823 3.995760 34 H 4.282108 3.495288 3.790393 2.785244 2.174722 35 H 5.598798 6.358745 6.126811 5.422442 3.867315 36 H 5.844247 5.198172 2.903765 2.187073 2.666865 37 H 9.624070 7.911681 6.513326 5.650287 6.786145 38 H 11.426890 9.846738 8.134379 7.308613 8.355213 39 H 13.573564 12.114420 10.208659 9.407718 10.344271 40 H 12.357069 11.479125 9.141024 8.408392 8.944434 41 H 9.923946 9.025098 6.717564 5.936745 6.512910 42 H 3.739528 3.331359 1.083224 2.176254 2.843717 43 H 4.119796 2.786503 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550702 4.677725 4.974500 4.273516 2.991215 22 C 4.497211 5.667528 6.084633 5.491587 4.283302 23 C 6.433448 7.632066 8.226979 7.791539 6.642432 24 C 6.547996 7.637600 8.002291 7.396746 6.291636 25 C 7.853336 8.855836 9.102862 8.433917 7.407385 26 C 8.964083 10.004521 10.345986 9.747419 8.710723 27 C 10.189044 11.167674 11.419659 10.775175 9.795624 28 C 10.430980 11.308472 11.391167 10.650546 9.754433 29 C 9.500119 10.312213 10.280142 9.467316 8.615190 30 C 8.177335 9.045239 9.079716 8.286937 7.365946 31 C 11.789942 12.620302 12.642755 11.881128 11.038016 32 H 4.729232 4.848762 5.041815 5.011858 4.815543 33 H 4.036449 5.143749 6.065115 6.030920 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948716 4.855136 4.842916 3.902199 2.688039 37 H 7.290114 8.496611 9.169827 8.804049 7.668151 38 H 8.999370 10.108091 10.586731 10.078865 8.998283 39 H 11.063578 12.066977 12.379553 11.778184 10.786656 40 H 9.919651 10.634322 10.463406 9.584555 8.825385 41 H 7.519202 8.317539 8.238557 7.371679 6.491838 42 H 4.060299 5.003692 5.087462 4.185638 2.943757 43 H 4.395974 5.619329 6.096596 5.470389 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792431 3.598290 2.551851 1.467538 0.000000 26 C 6.004180 4.716136 3.012332 2.499826 1.397100 27 C 7.200493 5.971301 4.393824 3.765317 2.413226 28 C 7.394433 6.315386 5.204326 4.250429 2.783114 29 C 6.455593 5.537948 4.960781 3.745437 2.413816 30 C 5.092612 4.157582 3.789333 2.470633 1.398124 31 C 8.773063 7.727935 6.606959 5.678413 4.211122 32 H 6.503656 7.732524 9.807535 9.938760 11.272442 33 H 4.631630 5.287276 6.662881 7.261675 8.710588 34 H 3.879965 4.602661 6.243943 6.587559 7.955475 35 H 6.012229 7.084228 9.178126 8.922912 9.965460 36 H 1.080704 2.083065 4.441432 3.854081 4.912416 37 H 4.818310 3.473108 1.077488 2.232654 2.933936 38 H 6.183195 4.826872 2.704196 2.736410 2.159553 39 H 8.131416 6.855859 5.044654 4.638417 3.393148 40 H 6.937093 6.179307 5.903194 4.610611 3.394477 41 H 4.466056 3.771742 4.062183 2.659465 2.142663 42 H 2.683857 3.863077 6.046909 5.865849 7.061311 43 H 2.811376 3.521795 5.224713 5.426340 6.748052 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423534 13.663363 13.857824 12.841816 11.519270 33 H 9.571733 10.922363 11.468960 10.768542 9.397755 34 H 8.950858 10.230305 10.611999 9.794535 8.452738 35 H 11.205043 12.235159 12.155566 11.027883 9.879927 36 H 6.234439 7.305033 7.293900 6.206736 4.909736 37 H 2.874395 4.204697 5.250115 5.291917 4.306345 38 H 1.080104 2.124025 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256101 9.406231 9.520419 8.510183 7.224789 43 H 7.745616 8.999757 9.366542 8.566508 7.241160 31 32 33 34 35 31 C 0.000000 32 H 15.211905 0.000000 33 H 12.888571 4.154640 0.000000 34 H 11.997308 5.009410 3.572254 0.000000 35 H 13.365389 5.625239 7.019788 4.248423 0.000000 36 H 8.610300 6.655278 5.400993 4.512645 5.829792 37 H 6.580144 10.663072 7.284526 6.992195 10.106253 38 H 4.566832 12.441866 9.307477 8.857448 11.472549 39 H 2.665477 14.556781 11.644468 11.036671 13.196278 40 H 2.667042 13.167242 11.389164 10.313653 11.154569 41 H 4.582822 10.756415 8.957261 7.908346 9.025034 42 H 10.843715 4.579111 3.826537 4.525508 6.120840 43 H 10.742676 5.144391 2.779159 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585168 2.201497 0.000000 39 H 8.301857 4.644656 2.446031 0.000000 40 H 6.531425 6.313595 4.946141 4.292323 0.000000 41 H 4.104433 4.788718 4.288762 4.944385 2.472119 42 H 2.671296 7.015215 8.421325 10.333208 8.852943 43 H 3.371086 6.043239 7.693376 9.814034 9.103051 41 42 43 41 H 0.000000 42 H 6.493639 0.000000 43 H 6.735266 1.779717 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): 0.3356622 0.0584122 0.0556087 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 2821.9891016332 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 = 2821.9539115106 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1521. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 3098 2943. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1521. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2419 2176. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.33D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001215 -0.000000259 -0.000000564 2 9 -0.000001742 0.000002887 0.000000627 3 9 0.000001054 0.000000003 0.000000409 4 8 -0.000001625 0.000000079 -0.000000589 5 1 -0.000001764 0.000000693 -0.000000360 6 7 -0.000002457 -0.000000419 -0.000001132 7 7 -0.000000857 -0.000000651 -0.000000613 8 7 -0.000001225 -0.000000775 -0.000000817 9 7 0.000000615 -0.000000291 0.000000104 10 7 0.000003634 -0.000000761 0.000001052 11 6 -0.000001580 -0.000000433 -0.000000805 12 6 -0.000002172 -0.000000641 -0.000001133 13 6 -0.000000647 -0.000000960 -0.000000686 14 6 -0.000000696 -0.000000041 -0.000000319 15 6 -0.000000490 0.000000709 0.000000163 16 6 -0.000001206 0.000001494 0.000000213 17 6 -0.000001038 0.000002200 0.000000578 18 6 -0.000000149 0.000002193 0.000000930 19 6 0.000000546 0.000001519 0.000000845 20 6 0.000000345 0.000000715 0.000000477 21 6 0.000000030 -0.000000162 -0.000000053 22 6 -0.000000108 -0.000000226 -0.000000123 23 6 -0.000000616 -0.000000376 -0.000000429 24 6 0.000000351 -0.000000378 -0.000000049 25 6 0.000001033 -0.000000465 0.000000188 26 6 0.000000772 -0.000000609 0.000000023 27 6 0.000001429 -0.000000688 0.000000249 28 6 0.000002381 -0.000000619 0.000000654 29 6 0.000002668 -0.000000476 0.000000802 30 6 0.000001994 -0.000000402 0.000000574 31 6 0.000003076 -0.000000696 0.000000874 32 1 -0.000001540 -0.000000279 -0.000000714 33 1 -0.000002631 -0.000000715 -0.000001331 34 1 -0.000001929 0.000001509 -0.000000064 35 1 -0.000000024 0.000002812 0.000001258 36 1 0.000000757 -0.000000205 0.000000202 37 1 -0.000001019 -0.000000431 -0.000000593 38 1 0.000000037 -0.000000656 -0.000000275 39 1 0.000001228 -0.000000790 0.000000116 40 1 0.000003393 -0.000000430 0.000001108 41 1 0.000002195 -0.000000300 0.000000711 42 1 0.000000078 -0.000001184 -0.000000500 43 1 -0.000000888 -0.000001493 -0.000001007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003634 RMS 0.000001160 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 0.000000011 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= -2.27D-12 DEPred=-1.48D-12 R= 1.53D+00 Trust test= 1.53D+00 RLast= 5.51D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00089 0.00346 0.00512 0.00618 0.00961 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01973 0.02088 0.02119 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02326 0.02383 0.02478 0.02504 0.02517 Eigenvalues --- 0.02724 0.02939 0.03939 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07141 0.07338 Eigenvalues --- 0.07947 0.08365 0.09125 0.11870 0.12707 Eigenvalues --- 0.14211 0.15808 0.15870 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16099 Eigenvalues --- 0.16142 0.16756 0.20178 0.21427 0.22088 Eigenvalues --- 0.22718 0.23006 0.23188 0.23739 0.23818 Eigenvalues --- 0.24025 0.24399 0.24804 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33117 0.34248 0.34730 Eigenvalues --- 0.34949 0.35365 0.35519 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38014 0.40979 Eigenvalues --- 0.41089 0.41391 0.42084 0.42497 0.42970 Eigenvalues --- 0.44026 0.45216 0.45580 0.46210 0.46382 Eigenvalues --- 0.46631 0.47178 0.47474 0.47844 0.49753 Eigenvalues --- 0.50297 0.52079 0.52447 0.52611 0.53458 Eigenvalues --- 0.53977 0.54752 0.55082 0.57035 0.57640 Eigenvalues --- 0.60902 0.67164 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-2.78419279D-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= 8.93653451D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002737 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 3.33857 -0.00000 0.00000 -0.00000 -0.00000 3.33857 R2 3.16845 -0.00000 0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 0.00000 0.00000 -0.00000 -0.00000 2.54961 R4 2.60348 0.00000 0.00000 0.00000 0.00000 2.60348 R5 1.82366 0.00000 0.00000 -0.00000 -0.00000 1.82366 R6 2.66043 0.00000 0.00000 -0.00000 -0.00000 2.66043 R7 2.56481 -0.00000 0.00000 0.00000 0.00000 2.56481 R8 2.49036 0.00000 0.00000 -0.00000 -0.00000 2.49036 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48893 -0.00000 0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 0.00000 0.00000 0.00000 0.00000 2.53972 R12 2.71945 -0.00000 0.00000 -0.00000 -0.00000 2.71945 R13 2.53348 -0.00000 0.00000 -0.00000 -0.00000 2.53348 R14 2.51833 -0.00000 0.00000 0.00000 0.00000 2.51833 R15 2.19015 -0.00000 0.00000 0.00000 0.00000 2.19015 R16 2.03587 -0.00000 0.00000 -0.00000 -0.00000 2.03587 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92227 0.00000 0.00000 -0.00000 -0.00000 2.92227 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05588 0.00000 0.00000 -0.00000 -0.00000 2.05588 R21 2.93882 -0.00000 0.00000 -0.00000 -0.00000 2.93882 R22 2.78266 0.00000 0.00000 0.00000 0.00000 2.78266 R23 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R24 2.62786 0.00000 0.00000 0.00000 0.00000 2.62786 R25 2.61310 0.00000 0.00000 -0.00000 -0.00000 2.61310 R26 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R27 2.63003 -0.00000 0.00000 0.00000 0.00000 2.63003 R28 2.61775 0.00000 0.00000 -0.00000 -0.00000 2.61775 R29 2.05252 -0.00000 0.00000 -0.00000 -0.00000 2.05252 R30 2.58171 0.00000 0.00000 0.00000 0.00000 2.58171 R31 2.60113 -0.00000 0.00000 0.00000 0.00000 2.60113 R32 2.04223 -0.00000 0.00000 0.00000 0.00000 2.04223 R33 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R34 2.03616 -0.00000 0.00000 -0.00000 -0.00000 2.03616 R35 2.77325 0.00000 0.00000 0.00000 0.00000 2.77325 R36 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R37 2.64207 0.00000 0.00000 0.00000 0.00000 2.64207 R38 2.61230 0.00000 0.00000 -0.00000 -0.00000 2.61230 R39 2.04110 -0.00000 0.00000 -0.00000 -0.00000 2.04110 R40 2.64058 0.00000 0.00000 -0.00000 -0.00000 2.64058 R41 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R42 2.64229 0.00000 0.00000 0.00000 0.00000 2.64229 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61004 0.00000 0.00000 -0.00000 -0.00000 2.61004 R45 2.04086 0.00000 0.00000 -0.00000 -0.00000 2.04086 R46 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 A1 1.55281 -0.00000 0.00000 0.00000 0.00000 1.55281 A2 1.90712 0.00000 0.00000 0.00000 0.00000 1.90712 A3 1.78887 -0.00000 0.00000 -0.00000 -0.00000 1.78887 A4 1.78510 0.00000 0.00000 0.00000 0.00000 1.78510 A5 1.91589 -0.00000 0.00000 -0.00000 -0.00000 1.91589 A6 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A7 2.25339 0.00000 0.00000 0.00000 0.00000 2.25339 A8 1.95723 -0.00000 0.00000 0.00000 0.00000 1.95723 A9 2.01034 -0.00000 0.00000 -0.00000 -0.00000 2.01034 A10 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 -0.00000 0.00000 0.00000 0.00000 2.12192 A12 1.92446 0.00000 0.00000 0.00000 0.00000 1.92446 A13 2.21970 -0.00000 0.00000 -0.00000 -0.00000 2.21970 A14 2.13902 -0.00000 0.00000 0.00000 0.00000 2.13902 A15 1.92989 0.00000 0.00000 -0.00000 -0.00000 1.92989 A16 1.87877 -0.00000 0.00000 0.00000 0.00000 1.87877 A17 1.91740 0.00000 0.00000 -0.00000 -0.00000 1.91740 A18 1.92798 -0.00000 0.00000 0.00000 0.00000 1.92798 A19 1.88826 0.00000 0.00000 -0.00000 -0.00000 1.88826 A20 1.92181 -0.00000 0.00000 -0.00000 -0.00000 1.92181 A21 1.83125 0.00000 0.00000 -0.00000 -0.00000 1.83125 A22 1.95281 -0.00000 0.00000 -0.00000 -0.00000 1.95281 A23 1.95658 -0.00000 0.00000 0.00000 0.00000 1.95658 A24 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A25 1.94803 0.00000 0.00000 0.00000 0.00000 1.94803 A26 1.85764 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0.00000 0.00000 0.00000 0.00000 2.09488 A64 2.09907 -0.00000 0.00000 -0.00000 -0.00000 2.09907 A65 2.09150 0.00000 0.00000 0.00000 0.00000 2.09150 A66 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A67 2.08761 0.00000 0.00000 0.00000 0.00000 2.08761 A68 2.09416 0.00000 0.00000 -0.00000 -0.00000 2.09416 A69 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A70 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A71 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A73 3.14200 0.00000 0.00000 -0.00000 -0.00000 3.14200 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00594 0.00000 0.00000 0.00000 0.00000 -0.00594 D2 3.08046 0.00000 0.00000 0.00000 0.00000 3.08046 D3 0.00231 -0.00000 0.00000 0.00000 0.00000 0.00231 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13792 D5 -2.84931 -0.00000 0.00000 -0.00000 -0.00000 -2.84932 D6 -0.76889 0.00000 0.00000 0.00000 0.00000 -0.76889 D7 1.31659 -0.00000 0.00000 -0.00000 -0.00000 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0.00804 -0.00000 0.00000 -0.00000 -0.00000 0.00804 D27 -3.08098 -0.00000 0.00000 -0.00000 -0.00000 -3.08098 D28 -0.00635 0.00000 0.00000 0.00000 0.00000 -0.00634 D29 -3.13879 0.00000 0.00000 -0.00000 -0.00000 -3.13879 D30 1.21141 0.00000 0.00000 0.00000 0.00000 1.21141 D31 -0.89141 0.00000 0.00000 0.00000 0.00000 -0.89141 D32 -2.94889 0.00000 0.00000 0.00000 0.00000 -2.94889 D33 -2.99383 -0.00000 0.00000 0.00000 0.00000 -2.99383 D34 1.18653 0.00000 0.00000 0.00000 0.00000 1.18653 D35 -0.87095 -0.00000 0.00000 0.00000 0.00000 -0.87095 D36 -0.88908 -0.00000 0.00000 0.00000 0.00000 -0.88908 D37 -2.99190 0.00000 0.00000 0.00000 0.00000 -2.99190 D38 1.23380 -0.00000 0.00000 0.00000 0.00000 1.23380 D39 -0.06905 -0.00000 0.00000 0.00000 0.00000 -0.06905 D40 -3.12420 -0.00000 0.00000 0.00000 0.00000 -3.12420 D41 1.95869 -0.00000 0.00000 0.00000 0.00000 1.95869 D42 -1.09646 -0.00000 0.00000 0.00000 0.00000 -1.09646 D43 -2.21183 0.00000 0.00000 0.00000 0.00000 -2.21183 D44 1.01621 0.00000 0.00000 0.00000 0.00000 1.01622 D45 0.10710 -0.00000 0.00000 -0.00000 -0.00000 0.10710 D46 -3.02570 -0.00000 0.00000 -0.00000 -0.00000 -3.02570 D47 -1.94156 -0.00000 0.00000 -0.00000 -0.00000 -1.94156 D48 1.20882 -0.00000 0.00000 -0.00000 -0.00000 1.20882 D49 2.24751 -0.00000 0.00000 -0.00000 -0.00000 2.24751 D50 -0.88530 -0.00000 0.00000 -0.00000 -0.00000 -0.88530 D51 -3.08673 -0.00000 0.00000 -0.00000 -0.00000 -3.08673 D52 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D53 -0.02846 -0.00000 0.00000 0.00000 0.00000 -0.02846 D54 3.05321 0.00000 0.00000 0.00000 0.00000 3.05321 D55 0.03888 0.00000 0.00000 0.00000 0.00000 0.03888 D56 3.13427 0.00000 0.00000 0.00000 0.00000 3.13427 D57 -3.01772 -0.00000 0.00000 0.00000 0.00000 -3.01772 D58 0.07767 0.00000 0.00000 0.00000 0.00000 0.07767 D59 3.13592 0.00000 0.00000 0.00000 0.00000 3.13592 D60 -0.05089 -0.00000 0.00000 -0.00000 -0.00000 -0.05089 D61 0.05206 -0.00000 0.00000 0.00000 0.00000 0.05206 D62 -3.13475 -0.00000 0.00000 -0.00000 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0.05390 D81 0.06313 -0.00000 0.00000 -0.00005 -0.00005 0.06308 D82 -3.07741 -0.00000 0.00000 -0.00004 -0.00004 -3.07746 D83 -3.13849 0.00000 0.00000 0.00000 0.00000 -3.13849 D84 0.00762 -0.00000 0.00000 -0.00000 -0.00000 0.00762 D85 0.00205 0.00000 0.00000 -0.00000 -0.00000 0.00205 D86 -3.13503 -0.00000 0.00000 -0.00000 -0.00000 -3.13503 D87 3.13865 0.00000 0.00000 -0.00000 -0.00000 3.13865 D88 -0.00152 -0.00000 0.00000 -0.00000 -0.00000 -0.00152 D89 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D90 3.14110 -0.00000 0.00000 0.00000 0.00000 3.14110 D91 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13655 0.00000 0.00000 0.00000 0.00000 3.13655 D94 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00380 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14090 0.00000 0.00000 -0.00000 -0.00000 3.14090 D97 3.13939 0.00000 0.00000 0.00000 0.00000 3.13939 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00193 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D106 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 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=-3.884899D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232995 5.345030 7.761933 2 9 0 -0.190509 7.364949 1.404122 3 9 0 2.984917 10.101591 4.850506 4 8 0 2.750458 5.900376 5.089309 5 1 0 1.807519 5.708602 5.015879 6 7 0 4.881589 6.221710 1.538579 7 7 0 4.823722 8.230832 2.567275 8 7 0 4.701907 7.230229 3.467402 9 7 0 1.897490 7.717778 8.766771 10 7 0 -0.126126 9.166921 15.928868 11 6 0 4.932423 7.573723 1.431010 12 6 0 4.726901 6.044483 2.835254 13 6 0 4.432868 7.515269 4.852067 14 6 0 2.936213 7.293472 5.171724 15 6 0 2.054723 8.057729 4.143424 16 6 0 1.276309 7.346429 3.231459 17 6 0 0.556278 8.057440 2.289049 18 6 0 0.540321 9.448882 2.264297 19 6 0 1.343755 10.158560 3.141665 20 6 0 2.091768 9.443498 4.033641 21 6 0 2.580969 7.822247 6.499324 22 6 0 2.227453 7.106035 7.620356 23 6 0 1.797235 5.503446 9.373220 24 6 0 1.660102 6.849269 9.749259 25 6 0 1.279790 7.324116 11.084756 26 6 0 1.086439 6.437879 12.147342 27 6 0 0.724768 6.907747 13.396086 28 6 0 0.552446 8.280027 13.595320 29 6 0 0.745435 9.175295 12.538754 30 6 0 1.106537 8.695446 11.294972 31 6 0 0.178042 8.769364 14.883567 32 1 0 5.059805 8.087036 0.492429 33 1 0 4.632992 5.108153 3.356887 34 1 0 1.257849 6.267784 3.199760 35 1 0 -0.142555 9.934018 1.572892 36 1 0 2.587619 8.896363 6.618275 37 1 0 1.651096 4.629205 9.985859 38 1 0 1.220037 5.374655 12.011956 39 1 0 0.576710 6.220010 14.215265 40 1 0 0.611371 10.235037 12.697899 41 1 0 1.257373 9.376961 10.471296 42 1 0 4.710497 8.546197 5.035051 43 1 0 5.017470 6.852212 5.486243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097549 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802504 4.447515 4.551040 0.965040 0.000000 6 N 6.820100 5.201082 5.442399 4.153633 4.669562 7 N 6.482607 5.219692 3.477656 4.011247 4.631931 8 N 5.300236 5.311404 3.620186 2.864829 3.618095 9 N 2.598499 7.661125 4.711920 4.189777 4.256063 10 N 9.320469 14.636240 11.544795 11.680800 11.610008 11 C 7.234264 5.127255 4.677164 4.576486 5.108326 12 C 5.566055 5.288922 4.853440 3.001310 3.659335 13 C 4.244608 5.769449 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407840 1.951935 15 C 4.525939 3.608988 2.354272 2.456200 2.518072 16 C 5.044408 2.343300 3.623751 2.777732 2.479681 17 C 6.334115 1.349196 4.078959 4.160386 3.810282 18 C 7.066170 2.369977 3.618087 5.045522 4.813179 19 C 6.731099 3.630053 2.369978 4.889199 4.850761 20 C 5.542342 4.055062 1.377705 3.755267 3.872343 21 C 2.802119 5.818186 2.842038 2.389656 2.695612 22 C 1.766696 6.674964 4.149599 2.851902 2.985375 23 C 1.676672 8.421571 6.558084 4.406595 4.362180 24 C 2.557422 8.563410 6.027480 4.878976 4.871113 25 C 3.983282 9.791737 7.034749 6.335241 6.302353 26 C 4.662694 10.858491 8.382769 7.271430 7.204829 27 C 6.038254 12.035529 9.398715 8.609341 8.534528 28 C 6.742911 12.248047 9.257795 9.101989 9.044016 29 C 6.300935 11.319602 8.061170 8.380897 8.351026 30 C 4.997655 10.063869 6.858330 7.001795 6.988535 31 C 8.164959 13.557420 10.503127 10.525013 10.459193 32 H 8.267717 5.377582 5.230338 5.589801 6.057715 33 H 5.022005 5.672088 5.466395 2.678216 3.331080 34 H 4.755608 2.554570 4.517278 2.435830 1.978158 35 H 8.062647 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103328 2.176103 3.367520 3.652130 37 H 2.407666 9.193585 7.622200 5.176936 5.088247 38 H 4.369171 10.884717 8.760428 7.109262 7.028638 39 H 6.719699 12.885065 10.419445 9.386714 9.295436 40 H 7.134816 11.680317 8.199579 9.014190 8.996267 41 H 4.954691 9.399904 5.924759 6.578885 6.597052 42 H 4.880715 6.212797 2.330436 3.293185 4.059507 43 H 3.899188 6.636991 3.885086 2.490560 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961773 6.874577 6.015461 0.000000 10 N 15.518760 14.279686 13.503659 7.582260 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781473 14.308886 13 C 3.585227 2.425917 1.439071 4.668411 12.091646 14 C 4.258275 3.350297 2.454870 3.766078 11.340365 15 C 4.259972 3.190856 2.854705 4.638494 12.036740 16 C 4.138706 3.715837 3.435680 5.582423 12.903690 17 C 4.758301 4.280018 4.388512 6.623829 13.701872 18 C 5.457830 4.463514 4.867101 6.864460 13.683719 19 C 5.530366 4.019482 4.467484 6.156774 12.909549 20 C 4.938458 3.329319 3.468719 5.041664 12.103387 21 C 5.697680 4.545095 3.747187 2.370522 9.902163 22 C 6.694362 5.791321 4.835842 1.340661 8.877948 23 C 8.450488 7.932159 6.804233 2.298064 7.752218 24 C 8.842346 7.968569 6.989952 1.332645 6.837375 25 C 10.262444 9.269793 8.351274 2.430962 5.370098 26 C 11.269239 10.438373 9.436142 3.704619 4.818498 27 C 12.583731 11.653975 10.700485 4.843757 3.498982 28 C 12.974712 11.826410 10.995217 5.043822 2.586985 29 C 12.117562 10.814566 10.085950 4.204693 3.500366 30 C 10.749772 9.497685 8.737527 2.823692 4.818168 31 C 14.377155 13.174346 12.375908 6.440304 1.158976 32 H 2.146073 2.093179 3.116517 8.865739 16.320040 33 H 2.146638 3.226606 2.126069 6.599997 14.041991 34 H 3.986620 4.119349 3.586009 5.788198 13.128236 35 H 6.246954 5.343551 5.862461 7.799064 14.376465 36 H 6.182183 4.674793 4.144178 2.545855 9.701792 37 H 9.183066 8.835873 7.652650 3.329590 7.685620 38 H 11.127269 10.504584 9.411481 4.059605 5.615660 39 H 13.387694 12.560102 11.556571 5.802917 3.480617 40 H 12.604443 11.153039 10.533918 4.841948 3.481945 41 H 10.143175 8.746771 8.094924 2.463340 5.634117 42 H 4.202122 2.490420 2.046795 4.746053 11.935388 43 H 4.000006 3.233961 2.078026 4.609268 11.868567 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513405 0.000000 14 C 4.249276 3.197754 1.546399 0.000000 15 C 3.984045 3.592354 2.540081 1.555157 0.000000 16 C 4.081722 3.709263 3.552287 2.553961 1.394116 17 C 4.485629 4.663093 4.678778 3.815436 2.384124 18 C 4.847798 5.426175 5.058392 4.340417 2.785649 19 C 4.741969 5.335279 4.410792 3.855618 2.433616 20 C 4.282415 4.464680 3.141439 2.575060 1.390604 21 C 5.592755 4.603355 2.497443 1.472522 2.425417 22 C 6.770790 5.501939 3.562969 2.556026 3.608962 23 C 8.786021 7.184752 5.606676 4.706807 5.825927 24 C 8.968065 7.606339 5.666946 4.772798 5.748172 25 C 10.324672 9.031850 6.987478 6.140734 7.022876 26 C 11.442094 10.006133 8.098172 7.267251 8.223392 27 C 12.700825 11.326671 9.333774 8.525221 9.418226 28 C 12.948108 11.755966 9.596197 8.809801 9.573117 29 C 11.978226 10.945866 8.685506 7.912894 8.569991 30 C 10.639240 9.576088 7.346313 6.542737 7.242263 31 C 14.317995 13.163545 10.968467 10.203217 10.926070 32 H 1.077335 3.125969 4.441443 5.199538 4.728757 33 H 3.142880 1.075933 2.840743 3.308824 3.995761 34 H 4.282108 3.495290 3.790393 2.785244 2.174722 35 H 5.598797 6.358745 6.126812 5.422442 3.867315 36 H 5.844246 5.198172 2.903766 2.187073 2.666865 37 H 9.624071 7.911683 6.513328 5.650286 6.786143 38 H 11.426904 9.846757 8.134404 7.308618 8.355201 39 H 13.573576 12.114435 10.208678 9.407720 10.344259 40 H 12.357058 11.479115 9.141009 8.408389 8.944438 41 H 9.923933 9.025086 6.717544 5.936741 6.512918 42 H 3.739528 3.331358 1.083224 2.176254 2.843718 43 H 4.119797 2.786502 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550701 4.677724 4.974498 4.273515 2.991214 22 C 4.497209 5.667524 6.084629 5.491585 4.283301 23 C 6.433443 7.632060 8.226974 7.791535 6.642429 24 C 6.547991 7.637594 8.002284 7.396741 6.291633 25 C 7.853330 8.855828 9.102854 8.433911 7.407382 26 C 8.964066 10.004498 10.345963 9.747404 8.710716 27 C 10.189028 11.167652 11.419637 10.775160 9.795616 28 C 10.430973 11.308462 11.391157 10.650538 9.754428 29 C 9.500122 10.312218 10.280146 9.467317 8.615189 30 C 8.177341 9.045246 9.079722 8.286941 7.365947 31 C 11.789934 12.620292 12.642743 11.881120 11.038011 32 H 4.729231 4.848761 5.041812 5.011855 4.815540 33 H 4.036451 5.143750 6.065116 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948715 4.855135 4.842915 3.902199 2.688039 37 H 7.290109 8.496605 9.169821 8.804045 7.668149 38 H 8.999344 10.108058 10.586699 10.078845 8.998273 39 H 11.063555 12.066946 12.379522 11.778164 10.786646 40 H 9.919661 10.634337 10.463419 9.584563 8.825387 41 H 7.519220 8.317562 8.238579 7.371693 6.491844 42 H 4.060300 5.003693 5.087463 4.185639 2.943758 43 H 4.395974 5.619329 6.096597 5.470390 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404084 0.000000 25 C 4.792430 3.598290 2.551851 1.467539 0.000000 26 C 6.004182 4.716137 3.012332 2.499826 1.397100 27 C 7.200495 5.971301 4.393825 3.765318 2.413226 28 C 7.394432 6.315386 5.204327 4.250430 2.783114 29 C 6.455590 5.537947 4.960783 3.745437 2.413816 30 C 5.092609 4.157581 3.789334 2.470634 1.398124 31 C 8.773062 7.727935 6.606960 5.678414 4.211122 32 H 6.503655 7.732524 9.807536 9.938760 11.272442 33 H 4.631632 5.287279 6.662886 7.261679 8.710592 34 H 3.879964 4.602659 6.243938 6.587554 7.955469 35 H 6.012227 7.084225 9.178119 8.922904 9.965450 36 H 1.080704 2.083065 4.441432 3.854082 4.912416 37 H 4.818310 3.473108 1.077488 2.232654 2.933938 38 H 6.183200 4.826875 2.704195 2.736411 2.159553 39 H 8.131418 6.855860 5.044655 4.638417 3.393148 40 H 6.937089 6.179305 5.903195 4.610612 3.394477 41 H 4.466051 3.771740 4.062184 2.659465 2.142663 42 H 2.683857 3.863078 6.046912 5.865853 7.061314 43 H 2.811377 3.521798 5.224718 5.426347 6.748059 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785012 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423540 13.663369 13.857824 12.841809 11.519263 33 H 9.571745 10.922375 11.468964 10.768539 9.397752 34 H 8.950840 10.230288 10.611992 9.794539 8.452745 35 H 11.205016 12.235132 12.155553 11.027888 9.879935 36 H 6.234442 7.305035 7.293898 6.206732 4.909732 37 H 2.874396 4.204699 5.250118 5.291921 4.306348 38 H 1.080104 2.124024 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256118 9.406246 9.520422 8.510173 7.224777 43 H 7.745639 8.999778 9.366548 8.566500 7.241149 31 32 33 34 35 31 C 0.000000 32 H 15.211904 0.000000 33 H 12.888576 4.154640 0.000000 34 H 11.997301 5.009410 3.572257 0.000000 35 H 13.365375 5.625237 7.019790 4.248423 0.000000 36 H 8.610298 6.655276 5.400994 4.512644 5.829790 37 H 6.580148 10.663072 7.284529 6.992190 10.106247 38 H 4.566832 12.441879 9.307498 8.857421 11.472510 39 H 2.665477 14.556790 11.644485 11.036647 13.196241 40 H 2.667042 13.167231 11.389156 10.313664 11.154586 41 H 4.582822 10.756402 8.957251 7.908364 9.025059 42 H 10.843718 4.579111 3.826537 4.525509 6.120841 43 H 10.742683 5.144391 2.779158 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585174 2.201495 0.000000 39 H 8.301860 4.644657 2.446030 0.000000 40 H 6.531419 6.313600 4.946141 4.292323 0.000000 41 H 4.104425 4.788722 4.288762 4.944385 2.472119 42 H 2.671296 7.015216 8.421354 10.333231 8.852923 43 H 3.371087 6.043243 7.693414 9.814064 9.103032 41 42 43 41 H 0.000000 42 H 6.493612 0.000000 43 H 6.735239 1.779717 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): 0.3356620 0.0584122 0.0556087 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 2821.9892456568 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 = 2821.9540555325 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1689 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2498. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3156 1081. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.41D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001187 -0.000000249 -0.000000584 2 9 -0.000001738 0.000002894 0.000000628 3 9 0.000001012 -0.000000033 0.000000374 4 8 -0.000001608 0.000000066 -0.000000589 5 1 -0.000001770 0.000000708 -0.000000370 6 7 -0.000002415 -0.000000425 -0.000001126 7 7 -0.000000824 -0.000000634 -0.000000607 8 7 -0.000001233 -0.000000798 -0.000000838 9 7 0.000000632 -0.000000283 0.000000108 10 7 0.000003637 -0.000000761 0.000001053 11 6 -0.000001627 -0.000000427 -0.000000807 12 6 -0.000002192 -0.000000646 -0.000001114 13 6 -0.000000645 -0.000000955 -0.000000666 14 6 -0.000000693 -0.000000087 -0.000000275 15 6 -0.000000506 0.000000788 0.000000138 16 6 -0.000001241 0.000001481 0.000000179 17 6 -0.000001032 0.000002190 0.000000586 18 6 -0.000000135 0.000002212 0.000000940 19 6 0.000000578 0.000001408 0.000000892 20 6 0.000000380 0.000000805 0.000000475 21 6 0.000000033 -0.000000177 -0.000000083 22 6 -0.000000107 -0.000000214 -0.000000151 23 6 -0.000000662 -0.000000377 -0.000000397 24 6 0.000000336 -0.000000386 -0.000000024 25 6 0.000001047 -0.000000463 0.000000195 26 6 0.000000775 -0.000000604 0.000000029 27 6 0.000001451 -0.000000677 0.000000245 28 6 0.000002388 -0.000000624 0.000000623 29 6 0.000002647 -0.000000484 0.000000804 30 6 0.000001983 -0.000000409 0.000000583 31 6 0.000003067 -0.000000691 0.000000881 32 1 -0.000001535 -0.000000279 -0.000000717 33 1 -0.000002637 -0.000000716 -0.000001332 34 1 -0.000001931 0.000001508 -0.000000067 35 1 -0.000000033 0.000002820 0.000001247 36 1 0.000000767 -0.000000196 0.000000204 37 1 -0.000001026 -0.000000434 -0.000000576 38 1 0.000000058 -0.000000662 -0.000000283 39 1 0.000001235 -0.000000789 0.000000124 40 1 0.000003384 -0.000000435 0.000001107 41 1 0.000002182 -0.000000298 0.000000703 42 1 0.000000073 -0.000001177 -0.000000500 43 1 -0.000000888 -0.000001491 -0.000001013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003637 RMS 0.000001160 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 0.000000011 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= -5.73D-11 DEPred=-3.88D-12 R= 1.47D+01 Trust test= 1.47D+01 RLast= 8.97D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00089 0.00346 0.00512 0.00618 0.00961 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01973 0.02088 0.02119 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02326 0.02383 0.02478 0.02504 0.02517 Eigenvalues --- 0.02724 0.02939 0.03939 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07141 0.07338 Eigenvalues --- 0.07947 0.08365 0.09125 0.11870 0.12707 Eigenvalues --- 0.14211 0.15808 0.15870 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16099 Eigenvalues --- 0.16142 0.16756 0.20178 0.21427 0.22088 Eigenvalues --- 0.22718 0.23006 0.23188 0.23739 0.23818 Eigenvalues --- 0.24025 0.24399 0.24804 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33117 0.34248 0.34730 Eigenvalues --- 0.34949 0.35365 0.35519 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38014 0.40979 Eigenvalues --- 0.41089 0.41391 0.42084 0.42497 0.42970 Eigenvalues --- 0.44026 0.45216 0.45580 0.46210 0.46382 Eigenvalues --- 0.46631 0.47178 0.47474 0.47844 0.49753 Eigenvalues --- 0.50297 0.52079 0.52447 0.52611 0.53458 Eigenvalues --- 0.53977 0.54752 0.55082 0.57035 0.57640 Eigenvalues --- 0.60902 0.67164 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-2.63821849D-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= 8.93653451D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002637 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 3.33857 0.00000 0.00000 0.00000 0.00000 3.33857 R2 3.16845 0.00000 0.00000 0.00000 0.00000 3.16845 R3 2.54961 -0.00000 0.00000 0.00000 0.00000 2.54961 R4 2.60348 -0.00000 0.00000 -0.00000 -0.00000 2.60348 R5 1.82366 0.00000 0.00000 0.00000 0.00000 1.82366 R6 2.66043 -0.00000 0.00000 0.00000 0.00000 2.66043 R7 2.56481 0.00000 0.00000 -0.00000 -0.00000 2.56481 R8 2.49036 0.00000 0.00000 0.00000 0.00000 2.49036 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48893 0.00000 0.00000 0.00000 0.00000 2.48893 R11 2.53972 -0.00000 0.00000 -0.00000 -0.00000 2.53972 R12 2.71945 -0.00000 0.00000 0.00000 0.00000 2.71945 R13 2.53348 0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.51833 0.00000 0.00000 -0.00000 -0.00000 2.51833 R15 2.19015 -0.00000 0.00000 -0.00000 -0.00000 2.19015 R16 2.03587 0.00000 0.00000 0.00000 0.00000 2.03587 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92227 -0.00000 0.00000 0.00000 0.00000 2.92227 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05588 -0.00000 0.00000 0.00000 0.00000 2.05588 R21 2.93882 0.00000 0.00000 0.00000 0.00000 2.93882 R22 2.78266 -0.00000 0.00000 -0.00000 -0.00000 2.78266 R23 2.63450 0.00000 0.00000 -0.00000 -0.00000 2.63450 R24 2.62786 -0.00000 0.00000 -0.00000 -0.00000 2.62786 R25 2.61310 -0.00000 0.00000 0.00000 0.00000 2.61310 R26 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R27 2.63003 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R28 2.61775 -0.00000 0.00000 -0.00000 -0.00000 2.61775 R29 2.05252 0.00000 0.00000 0.00000 0.00000 2.05252 R30 2.58171 -0.00000 0.00000 -0.00000 -0.00000 2.58171 R31 2.60113 0.00000 0.00000 -0.00000 -0.00000 2.60113 R32 2.04223 0.00000 0.00000 0.00000 0.00000 2.04223 R33 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R34 2.03616 0.00000 0.00000 0.00000 0.00000 2.03616 R35 2.77325 -0.00000 0.00000 -0.00000 -0.00000 2.77325 R36 2.64014 -0.00000 0.00000 -0.00000 -0.00000 2.64014 R37 2.64207 -0.00000 0.00000 -0.00000 -0.00000 2.64207 R38 2.61230 -0.00000 0.00000 0.00000 0.00000 2.61230 R39 2.04110 0.00000 0.00000 0.00000 0.00000 2.04110 R40 2.64058 -0.00000 0.00000 0.00000 0.00000 2.64058 R41 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R42 2.64229 -0.00000 0.00000 0.00000 0.00000 2.64229 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61004 -0.00000 0.00000 0.00000 0.00000 2.61004 R45 2.04086 -0.00000 0.00000 0.00000 0.00000 2.04086 R46 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 A1 1.55281 0.00000 0.00000 -0.00000 -0.00000 1.55281 A2 1.90712 -0.00000 0.00000 -0.00000 -0.00000 1.90712 A3 1.78887 0.00000 0.00000 0.00000 0.00000 1.78887 A4 1.78510 -0.00000 0.00000 -0.00000 -0.00000 1.78510 A5 1.91589 0.00000 0.00000 0.00000 0.00000 1.91589 A6 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A7 2.25339 -0.00000 0.00000 -0.00000 -0.00000 2.25339 A8 1.95723 0.00000 0.00000 -0.00000 -0.00000 1.95723 A9 2.01034 0.00000 0.00000 0.00000 0.00000 2.01034 A10 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A11 2.12192 0.00000 0.00000 0.00000 0.00000 2.12192 A12 1.92446 -0.00000 0.00000 -0.00000 -0.00000 1.92446 A13 2.21970 0.00000 0.00000 0.00000 0.00000 2.21970 A14 2.13902 0.00000 0.00000 0.00000 0.00000 2.13902 A15 1.92989 -0.00000 0.00000 0.00000 0.00000 1.92989 A16 1.87877 0.00000 0.00000 -0.00000 -0.00000 1.87877 A17 1.91740 -0.00000 0.00000 -0.00000 -0.00000 1.91740 A18 1.92798 0.00000 0.00000 -0.00000 -0.00000 1.92798 A19 1.88826 0.00000 0.00000 0.00000 0.00000 1.88826 A20 1.92181 0.00000 0.00000 0.00000 0.00000 1.92181 A21 1.83125 -0.00000 0.00000 0.00000 0.00000 1.83125 A22 1.95281 0.00000 0.00000 0.00000 0.00000 1.95281 A23 1.95658 0.00000 0.00000 -0.00000 -0.00000 1.95658 A24 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A25 1.94803 -0.00000 0.00000 -0.00000 -0.00000 1.94803 A26 1.85764 0.00000 0.00000 0.00000 0.00000 1.85764 A27 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A28 2.12566 -0.00000 0.00000 -0.00000 -0.00000 2.12566 A29 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 A30 2.06487 -0.00000 0.00000 0.00000 0.00000 2.06487 A31 2.13967 0.00000 0.00000 -0.00000 -0.00000 2.13967 A32 2.07712 0.00000 0.00000 -0.00000 -0.00000 2.07712 A33 2.06157 0.00000 0.00000 -0.00000 -0.00000 2.06157 A34 2.08879 -0.00000 0.00000 -0.00000 -0.00000 2.08879 A35 2.13195 -0.00000 0.00000 0.00000 0.00000 2.13195 A36 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A37 2.05453 0.00000 0.00000 0.00000 0.00000 2.05453 A38 2.14004 0.00000 0.00000 0.00000 0.00000 2.14004 A39 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 A40 2.03362 0.00000 0.00000 0.00000 0.00000 2.03362 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.16342 -0.00000 0.00000 -0.00000 -0.00000 2.16342 A43 2.22609 0.00000 0.00000 0.00000 0.00000 2.22609 A44 2.04278 -0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01429 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2.09488 A64 2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A65 2.09150 -0.00000 0.00000 -0.00000 -0.00000 2.09150 A66 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A67 2.08761 -0.00000 0.00000 -0.00000 -0.00000 2.08761 A68 2.09416 -0.00000 0.00000 0.00000 0.00000 2.09416 A69 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A70 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A71 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A72 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A73 3.14200 -0.00000 0.00000 0.00000 0.00000 3.14200 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00594 -0.00000 0.00000 -0.00000 -0.00000 -0.00594 D2 3.08046 -0.00000 0.00000 -0.00000 -0.00000 3.08046 D3 0.00231 0.00000 0.00000 -0.00000 -0.00000 0.00231 D4 3.13792 0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.84932 0.00000 0.00000 0.00000 0.00000 -2.84931 D6 -0.76889 -0.00000 0.00000 0.00000 0.00000 -0.76889 D7 1.31659 0.00000 0.00000 0.00000 0.00000 1.31659 D8 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D9 3.13666 -0.00000 0.00000 -0.00000 -0.00000 3.13666 D10 -0.01124 -0.00000 0.00000 -0.00000 -0.00000 -0.01124 D11 3.13337 -0.00000 0.00000 -0.00000 -0.00000 3.13337 D12 -0.01275 0.00000 0.00000 0.00000 0.00000 -0.01275 D13 -3.04142 0.00000 0.00000 -0.00000 -0.00000 -3.04142 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00595 D15 -3.12773 0.00000 0.00000 0.00000 0.00000 -3.12773 D16 0.01589 0.00000 0.00000 0.00000 0.00000 0.01589 D17 -3.12856 -0.00000 0.00000 0.00000 0.00000 -3.12856 D18 3.03232 0.00000 0.00000 0.00000 0.00000 3.03233 D19 -0.11212 0.00000 0.00000 0.00000 0.00000 -0.11212 D20 1.76021 0.00000 0.00000 0.00000 0.00000 1.76021 D21 -0.34729 0.00000 0.00000 0.00000 0.00000 -0.34728 D22 -2.43999 0.00000 0.00000 0.00000 0.00000 -2.43999 D23 -1.24429 0.00000 0.00000 0.00000 0.00000 -1.24429 D24 2.93140 0.00000 0.00000 0.00000 0.00000 2.93140 D25 0.83869 0.00000 0.00000 0.00000 0.00000 0.83870 D26 0.00804 0.00000 0.00000 0.00000 0.00000 0.00804 D27 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D45 0.10710 0.00000 0.00000 0.00000 0.00000 0.10710 D46 -3.02570 0.00000 0.00000 0.00000 0.00000 -3.02570 D47 -1.94156 0.00000 0.00000 0.00000 0.00000 -1.94156 D48 1.20882 0.00000 0.00000 0.00000 0.00000 1.20882 D49 2.24751 0.00000 0.00000 0.00000 0.00000 2.24751 D50 -0.88530 0.00000 0.00000 0.00000 0.00000 -0.88530 D51 -3.08673 0.00000 0.00000 0.00000 0.00000 -3.08673 D52 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D53 -0.02846 0.00000 0.00000 -0.00000 -0.00000 -0.02846 D54 3.05321 -0.00000 0.00000 -0.00000 -0.00000 3.05321 D55 0.03888 -0.00000 0.00000 -0.00000 -0.00000 0.03888 D56 3.13427 -0.00000 0.00000 -0.00000 -0.00000 3.13427 D57 -3.01772 -0.00000 0.00000 -0.00000 -0.00000 -3.01772 D58 0.07767 0.00000 0.00000 -0.00000 -0.00000 0.07767 D59 3.13592 -0.00000 0.00000 -0.00000 -0.00000 3.13592 D60 -0.05089 -0.00000 0.00000 0.00000 0.00000 -0.05089 D61 0.05206 0.00000 0.00000 -0.00000 -0.00000 0.05206 D62 -3.13475 0.00000 0.00000 0.00000 0.00000 -3.13475 D63 -3.10158 0.00000 0.00000 0.00000 0.00000 -3.10158 D64 0.08206 0.00000 0.00000 -0.00000 -0.00000 0.08206 D65 0.08592 0.00000 0.00000 -0.00000 -0.00000 0.08592 D66 -3.01363 0.00000 0.00000 -0.00000 -0.00000 -3.01363 D67 -0.03782 0.00000 0.00000 0.00000 0.00000 -0.03782 D68 3.05958 0.00000 0.00000 0.00000 0.00000 3.05958 D69 3.05048 0.00000 0.00000 0.00000 0.00000 3.05048 D70 -0.04363 -0.00000 0.00000 0.00000 0.00000 -0.04363 D71 0.08518 0.00000 0.00000 -0.00000 -0.00000 0.08518 D72 -3.11610 -0.00000 0.00000 -0.00000 -0.00000 -3.11610 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01683 0.00000 0.00000 -0.00000 -0.00000 0.01683 D75 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D76 3.13365 0.00000 0.00000 -0.00000 -0.00000 3.13365 D77 -3.13333 -0.00000 0.00000 0.00000 0.00000 -3.13332 D78 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D79 -3.08875 0.00000 0.00000 0.00004 0.00004 -3.08871 D80 0.05390 0.00000 0.00000 0.00004 0.00004 0.05394 D81 0.06308 0.00000 0.00000 0.00004 0.00004 0.06312 D82 -3.07746 0.00000 0.00000 0.00004 0.00004 -3.07741 D83 -3.13849 -0.00000 0.00000 -0.00000 -0.00000 -3.13849 D84 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D85 0.00205 -0.00000 0.00000 0.00000 0.00000 0.00205 D86 -3.13503 0.00000 0.00000 0.00000 0.00000 -3.13503 D87 3.13865 -0.00000 0.00000 0.00000 0.00000 3.13865 D88 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D89 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D90 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D91 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D94 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D97 3.13939 -0.00000 0.00000 -0.00000 -0.00000 3.13939 D98 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D106 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.623568D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232978 5.345029 7.761930 2 9 0 -0.190503 7.364969 1.404112 3 9 0 2.984926 10.101590 4.850509 4 8 0 2.750445 5.900376 5.089307 5 1 0 1.807506 5.708607 5.015874 6 7 0 4.881588 6.221700 1.538583 7 7 0 4.823730 8.230822 2.567280 8 7 0 4.701905 7.230220 3.467406 9 7 0 1.897486 7.717779 8.766771 10 7 0 -0.126114 9.166917 15.928874 11 6 0 4.932431 7.573712 1.431014 12 6 0 4.726895 6.044473 2.835258 13 6 0 4.432864 7.515260 4.852071 14 6 0 2.936207 7.293471 5.171723 15 6 0 2.054725 8.057734 4.143422 16 6 0 1.276309 7.346439 3.231453 17 6 0 0.556284 8.057454 2.289042 18 6 0 0.540336 9.448897 2.264291 19 6 0 1.343770 10.158569 3.141663 20 6 0 2.091776 9.443503 4.033641 21 6 0 2.580963 7.822246 6.499323 22 6 0 2.227445 7.106036 7.620354 23 6 0 1.797221 5.503446 9.373218 24 6 0 1.660096 6.849270 9.749258 25 6 0 1.279788 7.324117 11.084756 26 6 0 1.086484 6.437883 12.147353 27 6 0 0.724816 6.907750 13.396099 28 6 0 0.552451 8.280025 13.595322 29 6 0 0.745392 9.175290 12.538746 30 6 0 1.106492 8.695442 11.294962 31 6 0 0.178050 8.769361 14.883571 32 1 0 5.059819 8.087025 0.492434 33 1 0 4.632978 5.108144 3.356889 34 1 0 1.257844 6.267794 3.199753 35 1 0 -0.142535 9.934037 1.572885 36 1 0 2.587619 8.896363 6.618275 37 1 0 1.651074 4.629206 9.985856 38 1 0 1.220120 5.374662 12.011975 39 1 0 0.576796 6.220015 14.215286 40 1 0 0.611294 10.235029 12.697883 41 1 0 1.257291 9.376955 10.471278 42 1 0 4.710498 8.546187 5.035055 43 1 0 5.017461 6.852200 5.486247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097553 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802506 4.447516 4.551040 0.965040 0.000000 6 N 6.820098 5.201082 5.442401 4.153633 4.669561 7 N 6.482606 5.219692 3.477659 4.011248 4.631931 8 N 5.300234 5.311403 3.620188 2.864829 3.618094 9 N 2.598499 7.661131 4.711920 4.189777 4.256066 10 N 9.320468 14.636252 11.544797 11.680800 11.610011 11 C 7.234263 5.127255 4.677166 4.576486 5.108326 12 C 5.566053 5.288921 4.853441 3.001309 3.659334 13 C 4.244606 5.769448 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407841 1.951935 15 C 4.525941 3.608988 2.354272 2.456200 2.518072 16 C 5.044410 2.343300 3.623751 2.777733 2.479682 17 C 6.334118 1.349196 4.078959 4.160386 3.810282 18 C 7.066173 2.369977 3.618088 5.045523 4.813179 19 C 6.731101 3.630053 2.369978 4.889199 4.850761 20 C 5.542343 4.055062 1.377704 3.755267 3.872343 21 C 2.802119 5.818187 2.842038 2.389656 2.695613 22 C 1.766696 6.674967 4.149598 2.851902 2.985377 23 C 1.676672 8.421577 6.558084 4.406595 4.362183 24 C 2.557422 8.563418 6.027479 4.878976 4.871116 25 C 3.983281 9.791746 7.034749 6.335241 6.302356 26 C 4.662694 10.858518 8.382766 7.271430 7.204839 27 C 6.038253 12.035556 9.398713 8.609342 8.534537 28 C 6.742910 12.248058 9.257796 9.101989 9.044020 29 C 6.300935 11.319595 8.061174 8.380897 8.351023 30 C 4.997654 10.063860 6.858334 7.001795 6.988530 31 C 8.164958 13.557432 10.503128 10.525013 10.459196 32 H 8.267717 5.377583 5.230341 5.589802 6.057716 33 H 5.022001 5.672086 5.466395 2.678214 3.331078 34 H 4.755611 2.554570 4.517278 2.435830 1.978159 35 H 8.062650 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103329 2.176102 3.367520 3.652130 37 H 2.407667 9.193592 7.622200 5.176937 5.088251 38 H 4.369170 10.884758 8.760422 7.109262 7.028654 39 H 6.719698 12.885102 10.419441 9.386715 9.295449 40 H 7.134815 11.680299 8.199586 9.014189 8.996259 41 H 4.954690 9.399877 5.924766 6.578885 6.597041 42 H 4.880713 6.212796 2.330436 3.293185 4.059507 43 H 3.899185 6.636991 3.885086 2.490561 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961772 6.874577 6.015459 0.000000 10 N 15.518758 14.279686 13.503657 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781471 14.308883 13 C 3.585227 2.425917 1.439071 4.668408 12.091643 14 C 4.258276 3.350298 2.454870 3.766078 11.340366 15 C 4.259972 3.190858 2.854705 4.638496 12.036745 16 C 4.138706 3.715838 3.435679 5.582427 12.903698 17 C 4.758302 4.280019 4.388511 6.623834 13.701883 18 C 5.457831 4.463516 4.867101 6.864464 13.683731 19 C 5.530367 4.019483 4.467484 6.156777 12.909558 20 C 4.938459 3.329321 3.468720 5.041666 12.103392 21 C 5.697680 4.545096 3.747187 2.370522 9.902164 22 C 6.694361 5.791321 4.835841 1.340661 8.877948 23 C 8.450486 7.932158 6.804230 2.298064 7.752217 24 C 8.842344 7.968568 6.989949 1.332645 6.837374 25 C 10.262442 9.269792 8.351271 2.430962 5.370098 26 C 11.269231 10.438364 9.436130 3.704618 4.818498 27 C 12.583724 11.653966 10.700475 4.843756 3.498982 28 C 12.974710 11.826410 10.995215 5.043823 2.586985 29 C 12.117566 10.814573 10.085956 4.204694 3.500366 30 C 10.749776 9.497693 8.737534 2.823694 4.818168 31 C 14.377154 13.174346 12.375905 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865740 16.320041 33 H 2.146638 3.226606 2.126069 6.599994 14.041987 34 H 3.986619 4.119349 3.586008 5.788202 13.128243 35 H 6.246954 5.343552 5.862461 7.799069 14.376479 36 H 6.182183 4.674794 4.144178 2.545855 9.701794 37 H 9.183065 8.835873 7.652648 3.329589 7.685616 38 H 11.127254 10.504567 9.411461 4.059603 5.615661 39 H 13.387683 12.560089 11.556555 5.802916 3.480617 40 H 12.604451 11.153053 10.533930 4.841950 3.481944 41 H 10.143185 8.746788 8.094940 2.463343 5.634118 42 H 4.202122 2.490420 2.046795 4.746051 11.935385 43 H 4.000006 3.233960 2.078026 4.609263 11.868561 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249276 3.197754 1.546399 0.000000 15 C 3.984046 3.592354 2.540080 1.555157 0.000000 16 C 4.081723 3.709262 3.552287 2.553961 1.394116 17 C 4.485630 4.663093 4.678778 3.815436 2.384124 18 C 4.847800 5.426175 5.058392 4.340417 2.785649 19 C 4.741971 5.335279 4.410791 3.855618 2.433616 20 C 4.282417 4.464681 3.141439 2.575060 1.390604 21 C 5.592756 4.603354 2.497442 1.472522 2.425417 22 C 6.770790 5.501937 3.562967 2.556026 3.608964 23 C 8.786020 7.184749 5.606673 4.706807 5.825930 24 C 8.968064 7.606336 5.666942 4.772798 5.748175 25 C 10.324671 9.031847 6.987474 6.140734 7.022880 26 C 11.442086 10.006122 8.098157 7.267249 8.223401 27 C 12.700818 11.326661 9.333762 8.525220 9.418235 28 C 12.948108 11.755963 9.596193 8.809801 9.573122 29 C 11.978232 10.945870 8.685513 7.912897 8.569991 30 C 10.639246 9.576093 7.346321 6.542739 7.242261 31 C 14.317995 13.163542 10.968464 10.203218 10.926075 32 H 1.077335 3.125969 4.441443 5.199539 4.728759 33 H 3.142880 1.075933 2.840743 3.308823 3.995760 34 H 4.282108 3.495288 3.790393 2.785244 2.174722 35 H 5.598798 6.358745 6.126812 5.422442 3.867315 36 H 5.844247 5.198172 2.903765 2.187073 2.666865 37 H 9.624070 7.911681 6.513326 5.650287 6.786145 38 H 11.426890 9.846739 8.134379 7.308614 8.355212 39 H 13.573565 12.114420 10.208660 9.407718 10.344270 40 H 12.357069 11.479124 9.141024 8.408392 8.944434 41 H 9.923946 9.025098 6.717564 5.936745 6.512910 42 H 3.739528 3.331359 1.083224 2.176254 2.843717 43 H 4.119796 2.786503 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550702 4.677725 4.974500 4.273515 2.991215 22 C 4.497211 5.667527 6.084632 5.491587 4.283302 23 C 6.433447 7.632066 8.226979 7.791538 6.642431 24 C 6.547996 7.637600 8.002290 7.396745 6.291635 25 C 7.853335 8.855836 9.102861 8.433917 7.407385 26 C 8.964083 10.004520 10.345985 9.747418 8.710723 27 C 10.189044 11.167673 11.419658 10.775175 9.795624 28 C 10.430980 11.308471 11.391167 10.650545 9.754433 29 C 9.500119 10.312213 10.280142 9.467316 8.615190 30 C 8.177336 9.045239 9.079716 8.286937 7.365947 31 C 11.789942 12.620302 12.642754 11.881128 11.038016 32 H 4.729232 4.848762 5.041815 5.011858 4.815543 33 H 4.036449 5.143749 6.065115 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948716 4.855136 4.842916 3.902199 2.688039 37 H 7.290114 8.496610 9.169826 8.804048 7.668151 38 H 8.999369 10.108090 10.586730 10.078864 8.998282 39 H 11.063577 12.066976 12.379551 11.778183 10.786656 40 H 9.919651 10.634323 10.463406 9.584556 8.825386 41 H 7.519203 8.317540 8.238558 7.371679 6.491838 42 H 4.060299 5.003692 5.087462 4.185638 2.943757 43 H 4.395974 5.619329 6.096596 5.470389 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792431 3.598290 2.551851 1.467538 0.000000 26 C 6.004180 4.716136 3.012332 2.499826 1.397100 27 C 7.200493 5.971301 4.393824 3.765317 2.413226 28 C 7.394433 6.315386 5.204326 4.250429 2.783114 29 C 6.455593 5.537948 4.960781 3.745437 2.413816 30 C 5.092612 4.157582 3.789333 2.470633 1.398124 31 C 8.773063 7.727935 6.606959 5.678413 4.211122 32 H 6.503656 7.732524 9.807535 9.938760 11.272442 33 H 4.631630 5.287277 6.662881 7.261675 8.710588 34 H 3.879965 4.602661 6.243943 6.587559 7.955474 35 H 6.012229 7.084228 9.178125 8.922911 9.965459 36 H 1.080704 2.083065 4.441432 3.854081 4.912416 37 H 4.818310 3.473108 1.077488 2.232654 2.933936 38 H 6.183195 4.826872 2.704195 2.736410 2.159553 39 H 8.131416 6.855859 5.044654 4.638417 3.393148 40 H 6.937093 6.179307 5.903194 4.610612 3.394477 41 H 4.466056 3.771742 4.062183 2.659465 2.142663 42 H 2.683857 3.863077 6.046909 5.865850 7.061311 43 H 2.811376 3.521795 5.224713 5.426341 6.748053 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423534 13.663363 13.857824 12.841815 11.519270 33 H 9.571733 10.922364 11.468960 10.768542 9.397755 34 H 8.950857 10.230304 10.611999 9.794535 8.452739 35 H 11.205042 12.235158 12.155565 11.027883 9.879927 36 H 6.234439 7.305033 7.293900 6.206736 4.909736 37 H 2.874395 4.204696 5.250115 5.291917 4.306345 38 H 1.080104 2.124025 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256101 9.406231 9.520419 8.510183 7.224789 43 H 7.745616 8.999758 9.366542 8.566508 7.241160 31 32 33 34 35 31 C 0.000000 32 H 15.211905 0.000000 33 H 12.888571 4.154640 0.000000 34 H 11.997308 5.009410 3.572255 0.000000 35 H 13.365388 5.625239 7.019789 4.248423 0.000000 36 H 8.610300 6.655278 5.400993 4.512645 5.829791 37 H 6.580144 10.663072 7.284526 6.992195 10.106252 38 H 4.566832 12.441866 9.307478 8.857447 11.472547 39 H 2.665477 14.556782 11.644469 11.036670 13.196276 40 H 2.667042 13.167242 11.389163 10.313653 11.154570 41 H 4.582822 10.756415 8.957261 7.908347 9.025034 42 H 10.843715 4.579111 3.826537 4.525508 6.120840 43 H 10.742676 5.144391 2.779159 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585168 2.201497 0.000000 39 H 8.301857 4.644656 2.446031 0.000000 40 H 6.531425 6.313595 4.946141 4.292323 0.000000 41 H 4.104433 4.788718 4.288762 4.944385 2.472119 42 H 2.671296 7.015215 8.421326 10.333209 8.852942 43 H 3.371086 6.043239 7.693377 9.814035 9.103051 41 42 43 41 H 0.000000 42 H 6.493638 0.000000 43 H 6.735265 1.779717 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): 0.3356622 0.0584122 0.0556087 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 2821.9890993537 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 = 2821.9539092312 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1493. Iteration 1 A*A^-1 deviation from orthogonality is 1.74D-15 for 1155 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1493. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1925 1808. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.47D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001220 -0.000000263 -0.000000572 2 9 -0.000001743 0.000002886 0.000000625 3 9 0.000001052 0.000000001 0.000000405 4 8 -0.000001631 0.000000079 -0.000000591 5 1 -0.000001761 0.000000693 -0.000000358 6 7 -0.000002467 -0.000000420 -0.000001130 7 7 -0.000000862 -0.000000650 -0.000000614 8 7 -0.000001228 -0.000000773 -0.000000813 9 7 0.000000610 -0.000000296 0.000000109 10 7 0.000003632 -0.000000760 0.000001055 11 6 -0.000001569 -0.000000434 -0.000000806 12 6 -0.000002166 -0.000000645 -0.000001137 13 6 -0.000000642 -0.000000956 -0.000000687 14 6 -0.000000697 -0.000000046 -0.000000317 15 6 -0.000000488 0.000000719 0.000000161 16 6 -0.000001204 0.000001494 0.000000214 17 6 -0.000001041 0.000002187 0.000000579 18 6 -0.000000152 0.000002195 0.000000924 19 6 0.000000558 0.000001528 0.000000856 20 6 0.000000344 0.000000711 0.000000482 21 6 0.000000031 -0.000000161 -0.000000046 22 6 -0.000000106 -0.000000222 -0.000000123 23 6 -0.000000604 -0.000000376 -0.000000427 24 6 0.000000355 -0.000000372 -0.000000055 25 6 0.000001029 -0.000000466 0.000000186 26 6 0.000000769 -0.000000607 0.000000026 27 6 0.000001426 -0.000000687 0.000000249 28 6 0.000002382 -0.000000617 0.000000651 29 6 0.000002670 -0.000000478 0.000000805 30 6 0.000001992 -0.000000404 0.000000579 31 6 0.000003079 -0.000000701 0.000000862 32 1 -0.000001540 -0.000000279 -0.000000714 33 1 -0.000002631 -0.000000713 -0.000001332 34 1 -0.000001928 0.000001507 -0.000000064 35 1 -0.000000027 0.000002814 0.000001255 36 1 0.000000756 -0.000000208 0.000000200 37 1 -0.000001020 -0.000000430 -0.000000598 38 1 0.000000035 -0.000000651 -0.000000270 39 1 0.000001227 -0.000000788 0.000000116 40 1 0.000003394 -0.000000432 0.000001108 41 1 0.000002196 -0.000000299 0.000000711 42 1 0.000000078 -0.000001186 -0.000000500 43 1 -0.000000890 -0.000001493 -0.000001007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003632 RMS 0.000001160 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 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= 3.82D-11 DEPred=-3.62D-12 R=-1.05D+01 Trust test=-1.05D+01 RLast= 8.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00089 0.00346 0.00512 0.00618 0.00961 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01973 0.02088 0.02119 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02326 0.02383 0.02478 0.02504 0.02517 Eigenvalues --- 0.02724 0.02939 0.03939 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07141 0.07338 Eigenvalues --- 0.07947 0.08365 0.09125 0.11870 0.12707 Eigenvalues --- 0.14211 0.15808 0.15870 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16099 Eigenvalues --- 0.16142 0.16756 0.20178 0.21427 0.22088 Eigenvalues --- 0.22718 0.23006 0.23188 0.23739 0.23818 Eigenvalues --- 0.24025 0.24399 0.24804 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33117 0.34248 0.34730 Eigenvalues --- 0.34949 0.35365 0.35519 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38014 0.40979 Eigenvalues --- 0.41089 0.41391 0.42084 0.42497 0.42970 Eigenvalues --- 0.44026 0.45216 0.45580 0.46210 0.46382 Eigenvalues --- 0.46631 0.47178 0.47474 0.47844 0.49753 Eigenvalues --- 0.50297 0.52079 0.52447 0.52611 0.53458 Eigenvalues --- 0.53977 0.54752 0.55082 0.57035 0.57640 Eigenvalues --- 0.60902 0.67164 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-3.84928277D-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= 8.93653451D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003221 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 3.33857 -0.00000 0.00000 -0.00000 -0.00000 3.33857 R2 3.16845 -0.00000 0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 0.00000 0.00000 -0.00000 -0.00000 2.54961 R4 2.60348 0.00000 0.00000 0.00000 0.00000 2.60348 R5 1.82366 -0.00000 0.00000 -0.00000 -0.00000 1.82366 R6 2.66043 0.00000 0.00000 -0.00000 -0.00000 2.66043 R7 2.56481 -0.00000 0.00000 0.00000 0.00000 2.56481 R8 2.49036 -0.00000 0.00000 -0.00000 -0.00000 2.49036 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48893 -0.00000 0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 0.00000 0.00000 0.00000 0.00000 2.53972 R12 2.71945 -0.00000 0.00000 -0.00000 -0.00000 2.71945 R13 2.53348 -0.00000 0.00000 -0.00000 -0.00000 2.53348 R14 2.51833 -0.00000 0.00000 0.00000 0.00000 2.51833 R15 2.19015 0.00000 0.00000 0.00000 0.00000 2.19015 R16 2.03587 -0.00000 0.00000 -0.00000 -0.00000 2.03587 R17 2.03322 -0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92227 0.00000 0.00000 -0.00000 -0.00000 2.92227 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05588 0.00000 0.00000 -0.00000 -0.00000 2.05588 R21 2.93882 -0.00000 0.00000 -0.00000 -0.00000 2.93882 R22 2.78266 0.00000 0.00000 0.00000 0.00000 2.78266 R23 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R24 2.62786 0.00000 0.00000 0.00000 0.00000 2.62786 R25 2.61310 0.00000 0.00000 -0.00000 -0.00000 2.61310 R26 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R27 2.63003 0.00000 0.00000 0.00000 0.00000 2.63003 R28 2.61775 0.00000 0.00000 0.00000 0.00000 2.61775 R29 2.05252 -0.00000 0.00000 -0.00000 -0.00000 2.05252 R30 2.58171 0.00000 0.00000 0.00000 0.00000 2.58171 R31 2.60113 -0.00000 0.00000 0.00000 0.00000 2.60113 R32 2.04223 -0.00000 0.00000 -0.00000 -0.00000 2.04223 R33 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R34 2.03616 -0.00000 0.00000 -0.00000 -0.00000 2.03616 R35 2.77325 0.00000 0.00000 0.00000 0.00000 2.77325 R36 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R37 2.64207 0.00000 0.00000 0.00000 0.00000 2.64207 R38 2.61230 0.00000 0.00000 -0.00000 -0.00000 2.61230 R39 2.04110 -0.00000 0.00000 -0.00000 -0.00000 2.04110 R40 2.64058 0.00000 0.00000 -0.00000 -0.00000 2.64058 R41 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R42 2.64229 0.00000 0.00000 -0.00000 -0.00000 2.64229 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61004 0.00000 0.00000 -0.00000 -0.00000 2.61004 R45 2.04086 0.00000 0.00000 -0.00000 -0.00000 2.04086 R46 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 A1 1.55281 -0.00000 0.00000 0.00000 0.00000 1.55281 A2 1.90712 0.00000 0.00000 0.00000 0.00000 1.90712 A3 1.78887 -0.00000 0.00000 -0.00000 -0.00000 1.78887 A4 1.78510 0.00000 0.00000 0.00000 0.00000 1.78510 A5 1.91589 -0.00000 0.00000 -0.00000 -0.00000 1.91589 A6 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A7 2.25339 0.00000 0.00000 0.00000 0.00000 2.25339 A8 1.95723 -0.00000 0.00000 0.00000 0.00000 1.95723 A9 2.01034 -0.00000 0.00000 -0.00000 -0.00000 2.01034 A10 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 -0.00000 0.00000 -0.00000 -0.00000 2.12192 A12 1.92446 0.00000 0.00000 0.00000 0.00000 1.92446 A13 2.21970 -0.00000 0.00000 -0.00000 -0.00000 2.21970 A14 2.13902 -0.00000 0.00000 0.00000 0.00000 2.13902 A15 1.92989 0.00000 0.00000 -0.00000 -0.00000 1.92989 A16 1.87877 -0.00000 0.00000 0.00000 0.00000 1.87877 A17 1.91740 0.00000 0.00000 -0.00000 -0.00000 1.91740 A18 1.92798 -0.00000 0.00000 0.00000 0.00000 1.92798 A19 1.88826 -0.00000 0.00000 -0.00000 -0.00000 1.88826 A20 1.92181 -0.00000 0.00000 -0.00000 -0.00000 1.92181 A21 1.83125 0.00000 0.00000 -0.00000 -0.00000 1.83125 A22 1.95281 -0.00000 0.00000 -0.00000 -0.00000 1.95281 A23 1.95658 -0.00000 0.00000 0.00000 0.00000 1.95658 A24 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A25 1.94803 0.00000 0.00000 0.00000 0.00000 1.94803 A26 1.85764 0.00000 0.00000 -0.00000 -0.00000 1.85764 A27 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A28 2.12566 0.00000 0.00000 0.00000 0.00000 2.12566 A29 2.06198 -0.00000 0.00000 0.00000 0.00000 2.06198 A30 2.06487 0.00000 0.00000 -0.00000 -0.00000 2.06487 A31 2.13967 -0.00000 0.00000 0.00000 0.00000 2.13967 A32 2.07712 -0.00000 0.00000 0.00000 0.00000 2.07712 A33 2.06157 -0.00000 0.00000 0.00000 0.00000 2.06157 A34 2.08879 0.00000 0.00000 0.00000 0.00000 2.08879 A35 2.13195 0.00000 0.00000 -0.00000 -0.00000 2.13195 A36 2.08780 0.00000 0.00000 0.00000 0.00000 2.08780 A37 2.05453 -0.00000 0.00000 -0.00000 -0.00000 2.05453 A38 2.14004 -0.00000 0.00000 -0.00000 -0.00000 2.14004 A39 2.05210 -0.00000 0.00000 -0.00000 -0.00000 2.05210 A40 2.03362 0.00000 0.00000 -0.00000 -0.00000 2.03362 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.16342 0.00000 0.00000 0.00000 0.00000 2.16342 A43 2.22609 -0.00000 0.00000 -0.00000 -0.00000 2.22609 A44 2.04278 0.00000 0.00000 -0.00000 -0.00000 2.04278 A45 2.01429 0.00000 0.00000 0.00000 0.00000 2.01429 A46 1.96825 0.00000 0.00000 -0.00000 -0.00000 1.96825 A47 2.19335 0.00000 0.00000 0.00000 0.00000 2.19335 A48 2.12024 -0.00000 0.00000 0.00000 0.00000 2.12024 A49 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A50 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10017 A51 2.22961 0.00000 0.00000 0.00000 0.00000 2.22961 A52 1.99306 -0.00000 0.00000 -0.00000 -0.00000 1.99306 A53 2.10157 -0.00000 0.00000 -0.00000 -0.00000 2.10157 A54 2.18851 0.00000 0.00000 0.00000 0.00000 2.18851 A55 2.12087 0.00000 0.00000 0.00000 0.00000 2.12087 A56 2.07865 -0.00000 0.00000 -0.00000 -0.00000 2.07865 A57 2.08366 -0.00000 0.00000 -0.00000 -0.00000 2.08366 A58 2.10324 0.00000 0.00000 0.00000 0.00000 2.10324 A59 2.10828 0.00000 0.00000 0.00000 0.00000 2.10828 A60 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07165 A61 2.08848 0.00000 0.00000 0.00000 0.00000 2.08848 A62 2.09983 -0.00000 0.00000 -0.00000 -0.00000 2.09983 A63 2.09488 0.00000 0.00000 0.00000 0.00000 2.09488 A64 2.09907 -0.00000 0.00000 -0.00000 -0.00000 2.09907 A65 2.09150 0.00000 0.00000 0.00000 0.00000 2.09150 A66 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A67 2.08761 0.00000 0.00000 0.00000 0.00000 2.08761 A68 2.09416 0.00000 0.00000 -0.00000 -0.00000 2.09416 A69 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A70 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A71 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A73 3.14200 0.00000 0.00000 -0.00000 -0.00000 3.14200 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00594 0.00000 0.00000 0.00000 0.00000 -0.00594 D2 3.08046 0.00000 0.00000 0.00000 0.00000 3.08046 D3 0.00231 -0.00000 0.00000 0.00000 0.00000 0.00231 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13793 D5 -2.84931 -0.00000 0.00000 -0.00000 -0.00000 -2.84932 D6 -0.76889 0.00000 0.00000 -0.00000 -0.00000 -0.76889 D7 1.31659 -0.00000 0.00000 -0.00000 -0.00000 1.31659 D8 0.00314 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0.00000 -0.00000 -0.00000 0.00804 D27 -3.08098 -0.00000 0.00000 -0.00000 -0.00000 -3.08098 D28 -0.00635 0.00000 0.00000 0.00000 0.00000 -0.00634 D29 -3.13879 0.00000 0.00000 -0.00000 -0.00000 -3.13879 D30 1.21141 0.00000 0.00000 0.00000 0.00000 1.21141 D31 -0.89141 0.00000 0.00000 0.00000 0.00000 -0.89141 D32 -2.94889 0.00000 0.00000 0.00000 0.00000 -2.94889 D33 -2.99383 -0.00000 0.00000 0.00000 0.00000 -2.99383 D34 1.18653 0.00000 0.00000 0.00000 0.00000 1.18653 D35 -0.87095 -0.00000 0.00000 0.00000 0.00000 -0.87095 D36 -0.88908 -0.00000 0.00000 0.00000 0.00000 -0.88908 D37 -2.99190 0.00000 0.00000 0.00000 0.00000 -2.99190 D38 1.23380 -0.00000 0.00000 0.00000 0.00000 1.23380 D39 -0.06905 -0.00000 0.00000 0.00000 0.00000 -0.06905 D40 -3.12420 -0.00000 0.00000 0.00000 0.00000 -3.12420 D41 1.95869 -0.00000 0.00000 0.00000 0.00000 1.95869 D42 -1.09646 -0.00000 0.00000 0.00000 0.00000 -1.09646 D43 -2.21183 0.00000 0.00000 0.00000 0.00000 -2.21183 D44 1.01621 0.00000 0.00000 0.00000 0.00000 1.01622 D45 0.10710 -0.00000 0.00000 -0.00000 -0.00000 0.10710 D46 -3.02570 -0.00000 0.00000 -0.00000 -0.00000 -3.02571 D47 -1.94156 -0.00000 0.00000 -0.00000 -0.00000 -1.94156 D48 1.20882 -0.00000 0.00000 -0.00000 -0.00000 1.20882 D49 2.24751 -0.00000 0.00000 -0.00000 -0.00000 2.24751 D50 -0.88530 -0.00000 0.00000 -0.00000 -0.00000 -0.88530 D51 -3.08673 -0.00000 0.00000 -0.00000 -0.00000 -3.08673 D52 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D53 -0.02846 -0.00000 0.00000 0.00000 0.00000 -0.02846 D54 3.05321 0.00000 0.00000 0.00000 0.00000 3.05321 D55 0.03888 0.00000 0.00000 0.00000 0.00000 0.03888 D56 3.13427 0.00000 0.00000 0.00000 0.00000 3.13427 D57 -3.01772 0.00000 0.00000 0.00000 0.00000 -3.01772 D58 0.07767 -0.00000 0.00000 0.00000 0.00000 0.07767 D59 3.13592 0.00000 0.00000 0.00000 0.00000 3.13592 D60 -0.05089 0.00000 0.00000 -0.00000 -0.00000 -0.05089 D61 0.05206 -0.00000 0.00000 -0.00000 -0.00000 0.05206 D62 -3.13475 -0.00000 0.00000 -0.00000 -0.00000 -3.13475 D63 -3.10158 -0.00000 0.00000 -0.00000 -0.00000 -3.10158 D64 0.08206 -0.00000 0.00000 0.00000 0.00000 0.08206 D65 0.08592 -0.00000 0.00000 0.00000 0.00000 0.08592 D66 -3.01363 0.00000 0.00000 0.00000 0.00000 -3.01363 D67 -0.03782 -0.00000 0.00000 -0.00000 -0.00000 -0.03782 D68 3.05958 -0.00000 0.00000 -0.00000 -0.00000 3.05958 D69 3.05048 0.00000 0.00000 -0.00000 -0.00000 3.05048 D70 -0.04363 0.00000 0.00000 -0.00000 -0.00000 -0.04363 D71 0.08518 -0.00000 0.00000 0.00000 0.00000 0.08518 D72 -3.11610 0.00000 0.00000 0.00000 0.00000 -3.11610 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01683 -0.00000 0.00000 0.00000 0.00000 0.01683 D75 0.00174 0.00000 0.00000 -0.00000 -0.00000 0.00174 D76 3.13365 -0.00000 0.00000 0.00000 0.00000 3.13365 D77 -3.13332 0.00000 0.00000 -0.00001 -0.00001 -3.13333 D78 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D79 -3.08871 -0.00000 0.00000 -0.00005 -0.00005 -3.08876 D80 0.05394 -0.00000 0.00000 -0.00005 -0.00005 0.05389 D81 0.06312 -0.00000 0.00000 -0.00005 -0.00005 0.06307 D82 -3.07741 -0.00000 0.00000 -0.00005 -0.00005 -3.07747 D83 -3.13849 0.00000 0.00000 0.00000 0.00000 -3.13849 D84 0.00762 -0.00000 0.00000 -0.00000 -0.00000 0.00762 D85 0.00205 0.00000 0.00000 -0.00000 -0.00000 0.00205 D86 -3.13503 -0.00000 0.00000 -0.00000 -0.00000 -3.13503 D87 3.13865 0.00000 0.00000 -0.00000 -0.00000 3.13865 D88 -0.00152 -0.00000 0.00000 -0.00000 -0.00000 -0.00152 D89 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D90 3.14110 -0.00000 0.00000 0.00000 0.00000 3.14110 D91 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13655 0.00000 0.00000 0.00000 0.00000 3.13655 D94 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00379 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14090 0.00000 0.00000 -0.00000 -0.00000 3.14090 D97 3.13939 0.00000 0.00000 0.00000 0.00000 3.13939 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00193 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D106 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 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 0.000032 0.000004 NO Predicted change in Energy=-5.390162D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232999 5.345030 7.761934 2 9 0 -0.190510 7.364945 1.404124 3 9 0 2.984915 10.101591 4.850506 4 8 0 2.750461 5.900376 5.089310 5 1 0 1.807522 5.708601 5.015880 6 7 0 4.881590 6.221712 1.538578 7 7 0 4.823720 8.230834 2.567274 8 7 0 4.701907 7.230231 3.467401 9 7 0 1.897491 7.717778 8.766771 10 7 0 -0.126128 9.166922 15.928867 11 6 0 4.932422 7.573725 1.431008 12 6 0 4.726903 6.044485 2.835254 13 6 0 4.432869 7.515271 4.852067 14 6 0 2.936214 7.293472 5.171724 15 6 0 2.054723 8.057728 4.143425 16 6 0 1.276309 7.346427 3.231460 17 6 0 0.556276 8.057436 2.289051 18 6 0 0.540318 9.448879 2.264298 19 6 0 1.343751 10.158558 3.141666 20 6 0 2.091766 9.443497 4.033642 21 6 0 2.580970 7.822247 6.499324 22 6 0 2.227455 7.106035 7.620356 23 6 0 1.797238 5.503446 9.373221 24 6 0 1.660103 6.849269 9.749259 25 6 0 1.279791 7.324116 11.084756 26 6 0 1.086429 6.437879 12.147339 27 6 0 0.724757 6.907747 13.396083 28 6 0 0.552445 8.280027 13.595319 29 6 0 0.745444 9.175296 12.538756 30 6 0 1.106548 8.695446 11.294974 31 6 0 0.178040 8.769365 14.883566 32 1 0 5.059802 8.087038 0.492427 33 1 0 4.632995 5.108155 3.356886 34 1 0 1.257851 6.267782 3.199761 35 1 0 -0.142559 9.934013 1.572894 36 1 0 2.587619 8.896364 6.618275 37 1 0 1.651100 4.629204 9.985859 38 1 0 1.220019 5.374653 12.011952 39 1 0 0.576691 6.220009 14.215260 40 1 0 0.611388 10.235039 12.697902 41 1 0 1.257391 9.376962 10.471300 42 1 0 4.710496 8.546200 5.035050 43 1 0 5.017472 6.852215 5.486242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097549 0.000000 3 F 5.627315 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802503 4.447515 4.551040 0.965040 0.000000 6 N 6.820100 5.201082 5.442398 4.153633 4.669562 7 N 6.482607 5.219692 3.477655 4.011247 4.631931 8 N 5.300236 5.311404 3.620186 2.864829 3.618095 9 N 2.598499 7.661124 4.711920 4.189777 4.256063 10 N 9.320469 14.636237 11.544795 11.680800 11.610007 11 C 7.234265 5.127255 4.677163 4.576486 5.108326 12 C 5.566056 5.288922 4.853440 3.001310 3.659335 13 C 4.244609 5.769449 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407840 1.951935 15 C 4.525939 3.608988 2.354272 2.456200 2.518072 16 C 5.044407 2.343300 3.623751 2.777732 2.479681 17 C 6.334114 1.349196 4.078959 4.160386 3.810282 18 C 7.066169 2.369977 3.618087 5.045522 4.813179 19 C 6.731099 3.630053 2.369978 4.889199 4.850761 20 C 5.542341 4.055062 1.377705 3.755267 3.872343 21 C 2.802119 5.818186 2.842039 2.389656 2.695612 22 C 1.766696 6.674963 4.149599 2.851902 2.985375 23 C 1.676672 8.421569 6.558084 4.406595 4.362180 24 C 2.557422 8.563409 6.027480 4.878976 4.871112 25 C 3.983282 9.791735 7.034749 6.335241 6.302352 26 C 4.662695 10.858485 8.382769 7.271430 7.204827 27 C 6.038254 12.035523 9.398715 8.609341 8.534526 28 C 6.742911 12.248044 9.257795 9.101989 9.044016 29 C 6.300935 11.319603 8.061169 8.380897 8.351027 30 C 4.997655 10.063871 6.858329 7.001795 6.988536 31 C 8.164959 13.557417 10.503126 10.525013 10.459192 32 H 8.267717 5.377582 5.230337 5.589801 6.057715 33 H 5.022005 5.672088 5.466395 2.678216 3.331080 34 H 4.755607 2.554570 4.517278 2.435830 1.978158 35 H 8.062646 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103328 2.176103 3.367521 3.652130 37 H 2.407666 9.193584 7.622200 5.176936 5.088247 38 H 4.369172 10.884708 8.760429 7.109262 7.028634 39 H 6.719699 12.885056 10.419445 9.386714 9.295433 40 H 7.134816 11.680321 8.199578 9.014190 8.996268 41 H 4.954691 9.399910 5.924758 6.578885 6.597055 42 H 4.880715 6.212798 2.330436 3.293185 4.059507 43 H 3.899189 6.636991 3.885086 2.490560 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961774 6.874577 6.015461 0.000000 10 N 15.518760 14.279686 13.503660 7.582260 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781474 14.308887 13 C 3.585227 2.425917 1.439071 4.668411 12.091647 14 C 4.258275 3.350297 2.454870 3.766078 11.340365 15 C 4.259971 3.190856 2.854705 4.638493 12.036738 16 C 4.138706 3.715837 3.435680 5.582423 12.903689 17 C 4.758301 4.280018 4.388512 6.623828 13.701870 18 C 5.457830 4.463514 4.867102 6.864459 13.683717 19 C 5.530366 4.019481 4.467484 6.156773 12.909547 20 C 4.938457 3.329319 3.468719 5.041663 12.103386 21 C 5.697680 4.545095 3.747187 2.370522 9.902162 22 C 6.694362 5.791321 4.835842 1.340661 8.877948 23 C 8.450489 7.932159 6.804233 2.298064 7.752219 24 C 8.842346 7.968570 6.989953 1.332645 6.837375 25 C 10.262444 9.269793 8.351274 2.430962 5.370098 26 C 11.269241 10.438376 9.436145 3.704619 4.818498 27 C 12.583733 11.653977 10.700488 4.843757 3.498982 28 C 12.974712 11.826411 10.995218 5.043822 2.586985 29 C 12.117561 10.814564 10.085948 4.204693 3.500366 30 C 10.749771 9.497683 8.737526 2.823692 4.818168 31 C 14.377156 13.174346 12.375908 6.440304 1.158976 32 H 2.146073 2.093179 3.116517 8.865739 16.320040 33 H 2.146638 3.226606 2.126069 6.599998 14.041992 34 H 3.986620 4.119349 3.586010 5.788197 13.128235 35 H 6.246954 5.343551 5.862461 7.799063 14.376462 36 H 6.182182 4.674792 4.144178 2.545855 9.701792 37 H 9.183066 8.835873 7.652650 3.329590 7.685620 38 H 11.127272 10.504588 9.411485 4.059606 5.615660 39 H 13.387697 12.560105 11.556574 5.802917 3.480617 40 H 12.604441 11.153036 10.533915 4.841947 3.481945 41 H 10.143173 8.746768 8.094921 2.463339 5.634117 42 H 4.202122 2.490420 2.046795 4.746054 11.935388 43 H 4.000006 3.233961 2.078026 4.609268 11.868569 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513405 0.000000 14 C 4.249275 3.197754 1.546399 0.000000 15 C 3.984045 3.592354 2.540081 1.555157 0.000000 16 C 4.081722 3.709263 3.552287 2.553961 1.394116 17 C 4.485629 4.663093 4.678778 3.815436 2.384124 18 C 4.847798 5.426175 5.058393 4.340417 2.785649 19 C 4.741969 5.335279 4.410792 3.855618 2.433616 20 C 4.282415 4.464680 3.141439 2.575060 1.390604 21 C 5.592755 4.603355 2.497443 1.472522 2.425417 22 C 6.770790 5.501939 3.562969 2.556026 3.608962 23 C 8.786021 7.184753 5.606677 4.706807 5.825927 24 C 8.968065 7.606340 5.666946 4.772798 5.748172 25 C 10.324672 9.031851 6.987479 6.140734 7.022876 26 C 11.442096 10.006136 8.098175 7.267252 8.223390 27 C 12.700826 11.326673 9.333777 8.525222 9.418224 28 C 12.948108 11.755967 9.596197 8.809801 9.573116 29 C 11.978225 10.945865 8.685504 7.912894 8.569992 30 C 10.639238 9.576087 7.346311 6.542736 7.242263 31 C 14.317995 13.163546 10.968468 10.203217 10.926069 32 H 1.077335 3.125969 4.441443 5.199538 4.728757 33 H 3.142880 1.075933 2.840743 3.308824 3.995762 34 H 4.282108 3.495290 3.790393 2.785244 2.174722 35 H 5.598797 6.358745 6.126812 5.422442 3.867315 36 H 5.844245 5.198172 2.903765 2.187073 2.666865 37 H 9.624071 7.911684 6.513328 5.650286 6.786142 38 H 11.426908 9.846761 8.134409 7.308619 8.355198 39 H 13.573578 12.114438 10.208682 9.407721 10.344257 40 H 12.357056 11.479113 9.141006 8.408388 8.944439 41 H 9.923930 9.025083 6.717540 5.936740 6.512920 42 H 3.739528 3.331358 1.083224 2.176254 2.843718 43 H 4.119797 2.786502 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550701 4.677724 4.974498 4.273515 2.991214 22 C 4.497208 5.667524 6.084629 5.491584 4.283300 23 C 6.433442 7.632059 8.226972 7.791534 6.642429 24 C 6.547990 7.637592 8.002283 7.396740 6.291632 25 C 7.853328 8.855826 9.102852 8.433910 7.407381 26 C 8.964063 10.004493 10.345959 9.747401 8.710714 27 C 10.189024 11.167647 11.419633 10.775157 9.795614 28 C 10.430971 11.308460 11.391154 10.650536 9.754427 29 C 9.500123 10.312219 10.280147 9.467317 8.615189 30 C 8.177342 9.045248 9.079724 8.286941 7.365947 31 C 11.789933 12.620290 12.642741 11.881118 11.038009 32 H 4.729231 4.848760 5.041812 5.011855 4.815539 33 H 4.036451 5.143751 6.065116 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948715 4.855135 4.842915 3.902198 2.688039 37 H 7.290108 8.496604 9.169820 8.804044 7.668148 38 H 8.999339 10.108051 10.586693 10.078841 8.998270 39 H 11.063550 12.066939 12.379516 11.778159 10.786643 40 H 9.919664 10.634340 10.463422 9.584564 8.825388 41 H 7.519223 8.317567 8.238583 7.371696 6.491845 42 H 4.060300 5.003694 5.087463 4.185639 2.943758 43 H 4.395974 5.619329 6.096597 5.470390 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515219 2.218117 1.404084 0.000000 25 C 4.792430 3.598290 2.551851 1.467539 0.000000 26 C 6.004182 4.716137 3.012333 2.499826 1.397100 27 C 7.200495 5.971301 4.393825 3.765318 2.413226 28 C 7.394432 6.315386 5.204328 4.250430 2.783114 29 C 6.455590 5.537947 4.960783 3.745437 2.413816 30 C 5.092608 4.157581 3.789335 2.470634 1.398124 31 C 8.773062 7.727935 6.606961 5.678414 4.211122 32 H 6.503655 7.732524 9.807536 9.938760 11.272442 33 H 4.631632 5.287280 6.662886 7.261680 8.710593 34 H 3.879963 4.602658 6.243937 6.587553 7.955467 35 H 6.012227 7.084224 9.178117 8.922902 9.965448 36 H 1.080704 2.083065 4.441432 3.854082 4.912416 37 H 4.818310 3.473108 1.077488 2.232655 2.933938 38 H 6.183201 4.826875 2.704195 2.736411 2.159554 39 H 8.131419 6.855860 5.044655 4.638417 3.393148 40 H 6.937088 6.179305 5.903196 4.610612 3.394477 41 H 4.466050 3.771739 4.062185 2.659465 2.142663 42 H 2.683857 3.863078 6.046912 5.865854 7.061315 43 H 2.811377 3.521798 5.224719 5.426348 6.748060 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785012 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423542 13.663370 13.857824 12.841808 11.519262 33 H 9.571748 10.922378 11.468965 10.768539 9.397751 34 H 8.950836 10.230284 10.611991 9.794540 8.452746 35 H 11.205010 12.235127 12.155550 11.027889 9.879937 36 H 6.234443 7.305035 7.293898 6.206731 4.909731 37 H 2.874396 4.204699 5.250119 5.291922 4.306349 38 H 1.080104 2.124024 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139423 1.079656 42 H 8.256121 9.406249 9.520422 8.510171 7.224775 43 H 7.745644 8.999782 9.366549 8.566498 7.241147 31 32 33 34 35 31 C 0.000000 32 H 15.211904 0.000000 33 H 12.888577 4.154640 0.000000 34 H 11.997299 5.009410 3.572257 0.000000 35 H 13.365372 5.625236 7.019790 4.248423 0.000000 36 H 8.610298 6.655276 5.400994 4.512644 5.829790 37 H 6.580149 10.663072 7.284530 6.992189 10.106245 38 H 4.566831 12.441881 9.307502 8.857416 11.472502 39 H 2.665477 14.556792 11.644488 11.036642 13.196233 40 H 2.667042 13.167229 11.389155 10.313667 11.154589 41 H 4.582822 10.756400 8.957249 7.908368 9.025065 42 H 10.843718 4.579111 3.826537 4.525509 6.120841 43 H 10.742684 5.144391 2.779158 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585175 2.201494 0.000000 39 H 8.301861 4.644658 2.446030 0.000000 40 H 6.531418 6.313601 4.946141 4.292323 0.000000 41 H 4.104423 4.788723 4.288762 4.944385 2.472119 42 H 2.671296 7.015217 8.421360 10.333236 8.852919 43 H 3.371087 6.043243 7.693421 9.814070 9.103028 41 42 43 41 H 0.000000 42 H 6.493606 0.000000 43 H 6.735234 1.779717 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): 0.3356619 0.0584122 0.0556087 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 2821.9892748393 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 = 2821.9540847148 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= 0.000049 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2683. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2506 1423. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2683. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2142 1809. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.47D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001184 -0.000000249 -0.000000583 2 9 -0.000001738 0.000002895 0.000000628 3 9 0.000001006 -0.000000038 0.000000369 4 8 -0.000001606 0.000000066 -0.000000588 5 1 -0.000001770 0.000000709 -0.000000371 6 7 -0.000002408 -0.000000427 -0.000001125 7 7 -0.000000821 -0.000000633 -0.000000607 8 7 -0.000001232 -0.000000801 -0.000000839 9 7 0.000000636 -0.000000283 0.000000107 10 7 0.000003637 -0.000000761 0.000001053 11 6 -0.000001632 -0.000000426 -0.000000807 12 6 -0.000002197 -0.000000646 -0.000001114 13 6 -0.000000646 -0.000000956 -0.000000663 14 6 -0.000000693 -0.000000093 -0.000000270 15 6 -0.000000510 0.000000799 0.000000134 16 6 -0.000001244 0.000001480 0.000000178 17 6 -0.000001030 0.000002189 0.000000585 18 6 -0.000000134 0.000002213 0.000000942 19 6 0.000000581 0.000001398 0.000000897 20 6 0.000000387 0.000000813 0.000000476 21 6 0.000000034 -0.000000180 -0.000000084 22 6 -0.000000107 -0.000000210 -0.000000155 23 6 -0.000000671 -0.000000376 -0.000000395 24 6 0.000000331 -0.000000387 -0.000000021 25 6 0.000001051 -0.000000465 0.000000197 26 6 0.000000778 -0.000000602 0.000000026 27 6 0.000001454 -0.000000679 0.000000245 28 6 0.000002388 -0.000000623 0.000000621 29 6 0.000002643 -0.000000482 0.000000802 30 6 0.000001981 -0.000000409 0.000000582 31 6 0.000003065 -0.000000688 0.000000886 32 1 -0.000001535 -0.000000279 -0.000000717 33 1 -0.000002638 -0.000000716 -0.000001332 34 1 -0.000001932 0.000001508 -0.000000068 35 1 -0.000000034 0.000002821 0.000001246 36 1 0.000000768 -0.000000195 0.000000204 37 1 -0.000001025 -0.000000435 -0.000000573 38 1 0.000000061 -0.000000664 -0.000000285 39 1 0.000001236 -0.000000789 0.000000125 40 1 0.000003383 -0.000000436 0.000001107 41 1 0.000002180 -0.000000298 0.000000702 42 1 0.000000073 -0.000001176 -0.000000500 43 1 -0.000000888 -0.000001490 -0.000001014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003637 RMS 0.000001160 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 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= -6.37D-12 DEPred=-5.39D-12 R= 1.18D+00 Trust test= 1.18D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00089 0.00346 0.00512 0.00618 0.00961 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01973 0.02088 0.02119 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02326 0.02383 0.02478 0.02504 0.02517 Eigenvalues --- 0.02724 0.02939 0.03939 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07141 0.07338 Eigenvalues --- 0.07947 0.08365 0.09125 0.11870 0.12707 Eigenvalues --- 0.14211 0.15808 0.15870 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16099 Eigenvalues --- 0.16142 0.16756 0.20178 0.21427 0.22088 Eigenvalues --- 0.22718 0.23006 0.23188 0.23739 0.23818 Eigenvalues --- 0.24025 0.24399 0.24804 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33117 0.34248 0.34730 Eigenvalues --- 0.34949 0.35365 0.35519 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38014 0.40979 Eigenvalues --- 0.41089 0.41391 0.42084 0.42497 0.42970 Eigenvalues --- 0.44026 0.45216 0.45580 0.46210 0.46382 Eigenvalues --- 0.46631 0.47178 0.47474 0.47844 0.49753 Eigenvalues --- 0.50297 0.52079 0.52447 0.52611 0.53458 Eigenvalues --- 0.53977 0.54752 0.55082 0.57035 0.57640 Eigenvalues --- 0.60902 0.67164 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-4.58386449D-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= 8.93653451D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003503 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 3.33857 0.00000 0.00000 0.00000 0.00000 3.33857 R2 3.16845 0.00000 0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 -0.00000 0.00000 0.00000 0.00000 2.54961 R4 2.60348 -0.00000 0.00000 -0.00000 -0.00000 2.60348 R5 1.82366 0.00000 0.00000 0.00000 0.00000 1.82366 R6 2.66043 -0.00000 0.00000 0.00000 0.00000 2.66043 R7 2.56481 0.00000 0.00000 -0.00000 -0.00000 2.56481 R8 2.49036 0.00000 0.00000 0.00000 0.00000 2.49036 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48893 0.00000 0.00000 0.00000 0.00000 2.48893 R11 2.53972 -0.00000 0.00000 -0.00000 -0.00000 2.53972 R12 2.71945 0.00000 0.00000 0.00000 0.00000 2.71945 R13 2.53348 0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.51833 0.00000 0.00000 -0.00000 -0.00000 2.51833 R15 2.19015 -0.00000 0.00000 -0.00000 -0.00000 2.19015 R16 2.03587 0.00000 0.00000 0.00000 0.00000 2.03587 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92227 -0.00000 0.00000 0.00000 0.00000 2.92227 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05588 -0.00000 0.00000 0.00000 0.00000 2.05588 R21 2.93882 0.00000 0.00000 0.00000 0.00000 2.93882 R22 2.78266 -0.00000 0.00000 -0.00000 -0.00000 2.78266 R23 2.63450 0.00000 0.00000 -0.00000 -0.00000 2.63450 R24 2.62786 -0.00000 0.00000 -0.00000 -0.00000 2.62786 R25 2.61310 -0.00000 0.00000 0.00000 0.00000 2.61310 R26 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R27 2.63003 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R28 2.61775 -0.00000 0.00000 -0.00000 -0.00000 2.61775 R29 2.05252 0.00000 0.00000 0.00000 0.00000 2.05252 R30 2.58171 -0.00000 0.00000 -0.00000 -0.00000 2.58171 R31 2.60113 0.00000 0.00000 -0.00000 -0.00000 2.60113 R32 2.04223 0.00000 0.00000 0.00000 0.00000 2.04223 R33 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R34 2.03616 0.00000 0.00000 0.00000 0.00000 2.03616 R35 2.77325 -0.00000 0.00000 -0.00000 -0.00000 2.77325 R36 2.64014 -0.00000 0.00000 -0.00000 -0.00000 2.64014 R37 2.64207 -0.00000 0.00000 -0.00000 -0.00000 2.64207 R38 2.61230 -0.00000 0.00000 0.00000 0.00000 2.61230 R39 2.04110 0.00000 0.00000 0.00000 0.00000 2.04110 R40 2.64058 0.00000 0.00000 0.00000 0.00000 2.64058 R41 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R42 2.64229 0.00000 0.00000 0.00000 0.00000 2.64229 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R45 2.04086 -0.00000 0.00000 0.00000 0.00000 2.04086 R46 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 A1 1.55281 0.00000 0.00000 -0.00000 -0.00000 1.55281 A2 1.90712 -0.00000 0.00000 -0.00000 -0.00000 1.90712 A3 1.78887 0.00000 0.00000 0.00000 0.00000 1.78887 A4 1.78510 -0.00000 0.00000 -0.00000 -0.00000 1.78510 A5 1.91589 0.00000 0.00000 0.00000 0.00000 1.91589 A6 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A7 2.25339 -0.00000 0.00000 -0.00000 -0.00000 2.25339 A8 1.95723 0.00000 0.00000 -0.00000 -0.00000 1.95723 A9 2.01034 0.00000 0.00000 0.00000 0.00000 2.01034 A10 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A11 2.12192 0.00000 0.00000 0.00000 0.00000 2.12192 A12 1.92446 -0.00000 0.00000 -0.00000 -0.00000 1.92446 A13 2.21970 0.00000 0.00000 0.00000 0.00000 2.21970 A14 2.13902 0.00000 0.00000 -0.00000 -0.00000 2.13902 A15 1.92989 -0.00000 0.00000 0.00000 0.00000 1.92989 A16 1.87877 0.00000 0.00000 -0.00000 -0.00000 1.87877 A17 1.91740 -0.00000 0.00000 -0.00000 -0.00000 1.91740 A18 1.92798 0.00000 0.00000 -0.00000 -0.00000 1.92798 A19 1.88826 0.00000 0.00000 0.00000 0.00000 1.88826 A20 1.92181 0.00000 0.00000 0.00000 0.00000 1.92181 A21 1.83125 -0.00000 0.00000 0.00000 0.00000 1.83125 A22 1.95281 0.00000 0.00000 0.00000 0.00000 1.95281 A23 1.95658 0.00000 0.00000 -0.00000 -0.00000 1.95658 A24 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A25 1.94803 -0.00000 0.00000 -0.00000 -0.00000 1.94803 A26 1.85764 0.00000 0.00000 0.00000 0.00000 1.85764 A27 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A28 2.12566 -0.00000 0.00000 -0.00000 -0.00000 2.12566 A29 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 A30 2.06487 -0.00000 0.00000 0.00000 0.00000 2.06487 A31 2.13967 0.00000 0.00000 -0.00000 -0.00000 2.13967 A32 2.07712 0.00000 0.00000 -0.00000 -0.00000 2.07712 A33 2.06157 0.00000 0.00000 -0.00000 -0.00000 2.06157 A34 2.08879 -0.00000 0.00000 -0.00000 -0.00000 2.08879 A35 2.13195 -0.00000 0.00000 0.00000 0.00000 2.13195 A36 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A37 2.05453 0.00000 0.00000 0.00000 0.00000 2.05453 A38 2.14004 0.00000 0.00000 0.00000 0.00000 2.14004 A39 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 A40 2.03362 0.00000 0.00000 0.00000 0.00000 2.03362 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.16342 -0.00000 0.00000 -0.00000 -0.00000 2.16342 A43 2.22609 0.00000 0.00000 0.00000 0.00000 2.22609 A44 2.04278 -0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01429 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2.09488 A64 2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A65 2.09150 -0.00000 0.00000 -0.00000 -0.00000 2.09150 A66 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A67 2.08761 -0.00000 0.00000 -0.00000 -0.00000 2.08761 A68 2.09416 -0.00000 0.00000 0.00000 0.00000 2.09416 A69 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A70 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A71 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A72 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A73 3.14200 -0.00000 0.00000 0.00000 0.00000 3.14200 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00594 -0.00000 0.00000 -0.00000 -0.00000 -0.00594 D2 3.08046 -0.00000 0.00000 -0.00000 -0.00000 3.08046 D3 0.00231 0.00000 0.00000 -0.00000 -0.00000 0.00231 D4 3.13793 0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.84932 0.00000 0.00000 0.00000 0.00000 -2.84931 D6 -0.76889 -0.00000 0.00000 0.00000 0.00000 -0.76889 D7 1.31659 0.00000 0.00000 0.00000 0.00000 1.31659 D8 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D9 3.13666 -0.00000 0.00000 -0.00000 -0.00000 3.13666 D10 -0.01124 -0.00000 0.00000 -0.00000 -0.00000 -0.01124 D11 3.13337 -0.00000 0.00000 -0.00000 -0.00000 3.13337 D12 -0.01275 0.00000 0.00000 0.00000 0.00000 -0.01275 D13 -3.04142 0.00000 0.00000 -0.00000 -0.00000 -3.04142 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00595 D15 -3.12773 0.00000 0.00000 0.00000 0.00000 -3.12773 D16 0.01589 0.00000 0.00000 0.00000 0.00000 0.01589 D17 -3.12856 -0.00000 0.00000 0.00000 0.00000 -3.12856 D18 3.03232 0.00000 0.00000 0.00000 0.00000 3.03233 D19 -0.11212 0.00000 0.00000 0.00000 0.00000 -0.11212 D20 1.76021 0.00000 0.00000 0.00000 0.00000 1.76021 D21 -0.34729 0.00000 0.00000 0.00000 0.00000 -0.34728 D22 -2.43999 0.00000 0.00000 0.00000 0.00000 -2.43999 D23 -1.24429 0.00000 0.00000 0.00000 0.00000 -1.24429 D24 2.93140 0.00000 0.00000 0.00000 0.00000 2.93140 D25 0.83869 0.00000 0.00000 0.00000 0.00000 0.83870 D26 0.00804 0.00000 0.00000 0.00000 0.00000 0.00804 D27 -3.08098 0.00000 0.00000 0.00000 0.00000 -3.08098 D28 -0.00634 -0.00000 0.00000 -0.00000 -0.00000 -0.00635 D29 -3.13879 -0.00000 0.00000 0.00000 0.00000 -3.13879 D30 1.21141 -0.00000 0.00000 -0.00000 -0.00000 1.21141 D31 -0.89141 -0.00000 0.00000 -0.00000 -0.00000 -0.89141 D32 -2.94889 -0.00000 0.00000 -0.00000 -0.00000 -2.94889 D33 -2.99383 0.00000 0.00000 -0.00000 -0.00000 -2.99383 D34 1.18653 -0.00000 0.00000 -0.00000 -0.00000 1.18653 D35 -0.87095 0.00000 0.00000 -0.00000 -0.00000 -0.87095 D36 -0.88908 0.00000 0.00000 -0.00000 -0.00000 -0.88908 D37 -2.99190 -0.00000 0.00000 -0.00000 -0.00000 -2.99190 D38 1.23380 0.00000 0.00000 -0.00000 -0.00000 1.23380 D39 -0.06905 0.00000 0.00000 -0.00000 -0.00000 -0.06905 D40 -3.12420 0.00000 0.00000 -0.00000 -0.00000 -3.12420 D41 1.95869 0.00000 0.00000 -0.00000 -0.00000 1.95869 D42 -1.09646 0.00000 0.00000 -0.00000 -0.00000 -1.09646 D43 -2.21183 -0.00000 0.00000 -0.00000 -0.00000 -2.21183 D44 1.01622 -0.00000 0.00000 -0.00000 -0.00000 1.01621 D45 0.10710 0.00000 0.00000 0.00000 0.00000 0.10710 D46 -3.02571 0.00000 0.00000 0.00000 0.00000 -3.02570 D47 -1.94156 0.00000 0.00000 0.00000 0.00000 -1.94156 D48 1.20882 0.00000 0.00000 0.00000 0.00000 1.20882 D49 2.24751 0.00000 0.00000 0.00000 0.00000 2.24751 D50 -0.88530 0.00000 0.00000 0.00000 0.00000 -0.88530 D51 -3.08673 0.00000 0.00000 0.00000 0.00000 -3.08673 D52 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D53 -0.02846 -0.00000 0.00000 -0.00000 -0.00000 -0.02846 D54 3.05321 -0.00000 0.00000 -0.00000 -0.00000 3.05321 D55 0.03888 -0.00000 0.00000 -0.00000 -0.00000 0.03888 D56 3.13427 -0.00000 0.00000 -0.00000 -0.00000 3.13427 D57 -3.01772 -0.00000 0.00000 -0.00000 -0.00000 -3.01772 D58 0.07767 0.00000 0.00000 -0.00000 -0.00000 0.07767 D59 3.13592 -0.00000 0.00000 -0.00000 -0.00000 3.13592 D60 -0.05089 -0.00000 0.00000 0.00000 0.00000 -0.05089 D61 0.05206 0.00000 0.00000 -0.00000 -0.00000 0.05206 D62 -3.13475 0.00000 0.00000 0.00000 0.00000 -3.13475 D63 -3.10158 0.00000 0.00000 0.00000 0.00000 -3.10158 D64 0.08206 0.00000 0.00000 -0.00000 -0.00000 0.08206 D65 0.08592 0.00000 0.00000 -0.00000 -0.00000 0.08592 D66 -3.01363 -0.00000 0.00000 -0.00000 -0.00000 -3.01363 D67 -0.03782 0.00000 0.00000 0.00000 0.00000 -0.03782 D68 3.05958 0.00000 0.00000 0.00000 0.00000 3.05958 D69 3.05048 0.00000 0.00000 0.00000 0.00000 3.05048 D70 -0.04363 -0.00000 0.00000 0.00000 0.00000 -0.04363 D71 0.08518 0.00000 0.00000 -0.00000 -0.00000 0.08517 D72 -3.11610 -0.00000 0.00000 -0.00000 -0.00000 -3.11610 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01683 0.00000 0.00000 -0.00000 -0.00000 0.01683 D75 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D76 3.13365 0.00000 0.00000 -0.00000 -0.00000 3.13365 D77 -3.13333 -0.00000 0.00000 0.00001 0.00001 -3.13332 D78 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D79 -3.08876 0.00000 0.00000 0.00006 0.00006 -3.08870 D80 0.05389 0.00000 0.00000 0.00006 0.00006 0.05395 D81 0.06307 0.00000 0.00000 0.00006 0.00006 0.06313 D82 -3.07747 0.00000 0.00000 0.00006 0.00006 -3.07741 D83 -3.13849 -0.00000 0.00000 -0.00000 -0.00000 -3.13849 D84 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D85 0.00205 -0.00000 0.00000 0.00000 0.00000 0.00205 D86 -3.13503 0.00000 0.00000 0.00001 0.00001 -3.13503 D87 3.13865 -0.00000 0.00000 0.00000 0.00000 3.13865 D88 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D89 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D90 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D91 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D94 -0.00379 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D97 3.13939 -0.00000 0.00000 -0.00000 -0.00000 3.13939 D98 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D106 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 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 0.000035 0.000004 NO Predicted change in Energy=-6.387473D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232976 5.345029 7.761930 2 9 0 -0.190502 7.364971 1.404111 3 9 0 2.984927 10.101590 4.850510 4 8 0 2.750444 5.900376 5.089307 5 1 0 1.807504 5.708608 5.015873 6 7 0 4.881588 6.221699 1.538583 7 7 0 4.823730 8.230820 2.567280 8 7 0 4.701905 7.230219 3.467407 9 7 0 1.897485 7.717779 8.766771 10 7 0 -0.126113 9.166917 15.928874 11 6 0 4.932432 7.573711 1.431015 12 6 0 4.726894 6.044472 2.835258 13 6 0 4.432864 7.515259 4.852071 14 6 0 2.936207 7.293471 5.171723 15 6 0 2.054725 8.057735 4.143422 16 6 0 1.276309 7.346440 3.231453 17 6 0 0.556285 8.057456 2.289041 18 6 0 0.540337 9.448898 2.264291 19 6 0 1.343772 10.158570 3.141663 20 6 0 2.091777 9.443504 4.033641 21 6 0 2.580963 7.822246 6.499323 22 6 0 2.227444 7.106036 7.620354 23 6 0 1.797219 5.503446 9.373218 24 6 0 1.660095 6.849270 9.749258 25 6 0 1.279788 7.324117 11.084756 26 6 0 1.086489 6.437883 12.147354 27 6 0 0.724821 6.907750 13.396100 28 6 0 0.552451 8.280025 13.595323 29 6 0 0.745387 9.175289 12.538745 30 6 0 1.106487 8.695441 11.294961 31 6 0 0.178051 8.769361 14.883571 32 1 0 5.059820 8.087024 0.492435 33 1 0 4.632976 5.108143 3.356890 34 1 0 1.257844 6.267795 3.199752 35 1 0 -0.142533 9.934039 1.572884 36 1 0 2.587619 8.896363 6.618275 37 1 0 1.651072 4.629206 9.985855 38 1 0 1.220129 5.374662 12.011977 39 1 0 0.576806 6.220016 14.215289 40 1 0 0.611286 10.235028 12.697881 41 1 0 1.257282 9.376954 10.471276 42 1 0 4.710498 8.546186 5.035055 43 1 0 5.017460 6.852199 5.486248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097554 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802506 4.447516 4.551040 0.965040 0.000000 6 N 6.820098 5.201082 5.442401 4.153633 4.669561 7 N 6.482606 5.219692 3.477659 4.011248 4.631931 8 N 5.300234 5.311403 3.620188 2.864829 3.618094 9 N 2.598499 7.661131 4.711920 4.189777 4.256066 10 N 9.320467 14.636254 11.544798 11.680800 11.610012 11 C 7.234263 5.127255 4.677167 4.576486 5.108326 12 C 5.566052 5.288921 4.853441 3.001309 3.659334 13 C 4.244606 5.769448 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407841 1.951935 15 C 4.525941 3.608988 2.354272 2.456200 2.518072 16 C 5.044411 2.343300 3.623751 2.777733 2.479682 17 C 6.334118 1.349196 4.078959 4.160386 3.810282 18 C 7.066173 2.369977 3.618088 5.045523 4.813179 19 C 6.731102 3.630053 2.369978 4.889199 4.850761 20 C 5.542343 4.055062 1.377704 3.755267 3.872343 21 C 2.802119 5.818187 2.842038 2.389656 2.695613 22 C 1.766697 6.674968 4.149598 2.851902 2.985377 23 C 1.676672 8.421578 6.558084 4.406595 4.362184 24 C 2.557422 8.563419 6.027479 4.878976 4.871116 25 C 3.983281 9.791747 7.034749 6.335241 6.302356 26 C 4.662694 10.858521 8.382766 7.271430 7.204841 27 C 6.038253 12.035559 9.398713 8.609342 8.534538 28 C 6.742910 12.248059 9.257796 9.101989 9.044020 29 C 6.300935 11.319595 8.061174 8.380897 8.351022 30 C 4.997654 10.063859 6.858334 7.001795 6.988530 31 C 8.164958 13.557433 10.503129 10.525013 10.459197 32 H 8.267717 5.377583 5.230342 5.589802 6.057716 33 H 5.022001 5.672086 5.466395 2.678214 3.331077 34 H 4.755612 2.554570 4.517278 2.435830 1.978159 35 H 8.062650 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103329 2.176102 3.367520 3.652130 37 H 2.407667 9.193592 7.622200 5.176937 5.088251 38 H 4.369170 10.884762 8.760421 7.109262 7.028656 39 H 6.719698 12.885106 10.419441 9.386715 9.295451 40 H 7.134815 11.680297 8.199586 9.014189 8.996259 41 H 4.954690 9.399875 5.924767 6.578885 6.597040 42 H 4.880713 6.212796 2.330436 3.293185 4.059507 43 H 3.899185 6.636991 3.885086 2.490561 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961772 6.874577 6.015459 0.000000 10 N 15.518758 14.279686 13.503657 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781471 14.308883 13 C 3.585227 2.425917 1.439071 4.668408 12.091643 14 C 4.258276 3.350298 2.454870 3.766078 11.340366 15 C 4.259973 3.190858 2.854705 4.638497 12.036745 16 C 4.138706 3.715838 3.435679 5.582428 12.903699 17 C 4.758302 4.280019 4.388511 6.623834 13.701884 18 C 5.457832 4.463516 4.867101 6.864465 13.683732 19 C 5.530368 4.019484 4.467484 6.156777 12.909559 20 C 4.938459 3.329321 3.468720 5.041666 12.103393 21 C 5.697681 4.545096 3.747187 2.370522 9.902164 22 C 6.694361 5.791321 4.835841 1.340661 8.877948 23 C 8.450486 7.932158 6.804230 2.298064 7.752217 24 C 8.842344 7.968568 6.989949 1.332645 6.837374 25 C 10.262442 9.269792 8.351271 2.430962 5.370098 26 C 11.269230 10.438363 9.436129 3.704618 4.818498 27 C 12.583723 11.653966 10.700474 4.843756 3.498982 28 C 12.974710 11.826410 10.995215 5.043823 2.586985 29 C 12.117566 10.814574 10.085956 4.204695 3.500366 30 C 10.749777 9.497694 8.737535 2.823694 4.818168 31 C 14.377154 13.174346 12.375905 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865740 16.320041 33 H 2.146638 3.226606 2.126069 6.599994 14.041986 34 H 3.986619 4.119349 3.586008 5.788203 13.128244 35 H 6.246955 5.343552 5.862461 7.799070 14.376481 36 H 6.182183 4.674794 4.144178 2.545855 9.701794 37 H 9.183065 8.835873 7.652648 3.329589 7.685615 38 H 11.127252 10.504565 9.411458 4.059602 5.615661 39 H 13.387681 12.560088 11.556553 5.802916 3.480617 40 H 12.604452 11.153054 10.533931 4.841950 3.481944 41 H 10.143186 8.746789 8.094942 2.463343 5.634118 42 H 4.202122 2.490420 2.046795 4.746051 11.935385 43 H 4.000006 3.233960 2.078026 4.609263 11.868560 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249276 3.197754 1.546399 0.000000 15 C 3.984047 3.592354 2.540080 1.555157 0.000000 16 C 4.081723 3.709262 3.552287 2.553961 1.394116 17 C 4.485630 4.663093 4.678778 3.815436 2.384124 18 C 4.847800 5.426175 5.058392 4.340417 2.785649 19 C 4.741971 5.335279 4.410791 3.855618 2.433616 20 C 4.282418 4.464681 3.141439 2.575060 1.390604 21 C 5.592756 4.603354 2.497442 1.472522 2.425418 22 C 6.770790 5.501937 3.562967 2.556026 3.608964 23 C 8.786019 7.184749 5.606673 4.706807 5.825930 24 C 8.968064 7.606336 5.666942 4.772798 5.748175 25 C 10.324671 9.031847 6.987474 6.140734 7.022880 26 C 11.442085 10.006121 8.098156 7.267249 8.223402 27 C 12.700817 11.326659 9.333760 8.525220 9.418236 28 C 12.948108 11.755963 9.596193 8.809801 9.573122 29 C 11.978233 10.945870 8.685513 7.912897 8.569991 30 C 10.639247 9.576093 7.346322 6.542739 7.242261 31 C 14.317995 13.163542 10.968464 10.203218 10.926076 32 H 1.077335 3.125969 4.441443 5.199539 4.728759 33 H 3.142880 1.075933 2.840743 3.308823 3.995760 34 H 4.282108 3.495288 3.790393 2.785244 2.174722 35 H 5.598798 6.358745 6.126812 5.422442 3.867315 36 H 5.844247 5.198172 2.903765 2.187073 2.666865 37 H 9.624070 7.911681 6.513326 5.650287 6.786145 38 H 11.426888 9.846737 8.134377 7.308613 8.355214 39 H 13.573564 12.114419 10.208658 9.407718 10.344272 40 H 12.357070 11.479125 9.141025 8.408392 8.944434 41 H 9.923947 9.025099 6.717566 5.936745 6.512910 42 H 3.739528 3.331359 1.083224 2.176254 2.843717 43 H 4.119796 2.786503 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550702 4.677725 4.974500 4.273516 2.991215 22 C 4.497211 5.667528 6.084633 5.491587 4.283302 23 C 6.433448 7.632066 8.226979 7.791538 6.642431 24 C 6.547996 7.637600 8.002291 7.396746 6.291636 25 C 7.853336 8.855837 9.102862 8.433917 7.407385 26 C 8.964085 10.004522 10.345987 9.747420 8.710724 27 C 10.189045 11.167676 11.419661 10.775176 9.795625 28 C 10.430980 11.308472 11.391168 10.650546 9.754433 29 C 9.500119 10.312213 10.280142 9.467315 8.615190 30 C 8.177335 9.045238 9.079715 8.286937 7.365946 31 C 11.789942 12.620303 12.642756 11.881129 11.038017 32 H 4.729233 4.848763 5.041815 5.011859 4.815543 33 H 4.036449 5.143749 6.065115 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948716 4.855136 4.842916 3.902199 2.688040 37 H 7.290114 8.496611 9.169827 8.804049 7.668151 38 H 8.999371 10.108093 10.586733 10.078866 8.998283 39 H 11.063580 12.066979 12.379554 11.778185 10.786657 40 H 9.919650 10.634321 10.463405 9.584555 8.825385 41 H 7.519201 8.317538 8.238555 7.371678 6.491838 42 H 4.060299 5.003692 5.087462 4.185638 2.943757 43 H 4.395974 5.619329 6.096596 5.470389 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792431 3.598290 2.551850 1.467538 0.000000 26 C 6.004180 4.716136 3.012332 2.499826 1.397100 27 C 7.200493 5.971300 4.393824 3.765317 2.413226 28 C 7.394433 6.315386 5.204326 4.250429 2.783114 29 C 6.455593 5.537948 4.960781 3.745437 2.413816 30 C 5.092612 4.157582 3.789333 2.470633 1.398124 31 C 8.773063 7.727935 6.606959 5.678413 4.211122 32 H 6.503656 7.732524 9.807535 9.938760 11.272442 33 H 4.631630 5.287276 6.662881 7.261674 8.710587 34 H 3.879965 4.602662 6.243943 6.587560 7.955475 35 H 6.012229 7.084228 9.178126 8.922912 9.965460 36 H 1.080704 2.083065 4.441432 3.854081 4.912416 37 H 4.818310 3.473109 1.077488 2.232654 2.933936 38 H 6.183195 4.826872 2.704195 2.736410 2.159553 39 H 8.131416 6.855859 5.044654 4.638416 3.393148 40 H 6.937094 6.179307 5.903193 4.610612 3.394477 41 H 4.466056 3.771742 4.062183 2.659465 2.142663 42 H 2.683857 3.863077 6.046909 5.865849 7.061311 43 H 2.811376 3.521795 5.224713 5.426340 6.748052 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423533 13.663363 13.857824 12.841816 11.519270 33 H 9.571732 10.922362 11.468959 10.768542 9.397756 34 H 8.950859 10.230306 10.611999 9.794535 8.452738 35 H 11.205044 12.235161 12.155566 11.027883 9.879927 36 H 6.234439 7.305033 7.293900 6.206737 4.909737 37 H 2.874394 4.204696 5.250114 5.291917 4.306344 38 H 1.080104 2.124025 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256099 9.406230 9.520418 8.510184 7.224790 43 H 7.745614 8.999756 9.366541 8.566509 7.241161 31 32 33 34 35 31 C 0.000000 32 H 15.211905 0.000000 33 H 12.888571 4.154640 0.000000 34 H 11.997309 5.009410 3.572255 0.000000 35 H 13.365390 5.625239 7.019789 4.248423 0.000000 36 H 8.610300 6.655278 5.400993 4.512645 5.829792 37 H 6.580144 10.663072 7.284526 6.992195 10.106253 38 H 4.566832 12.441865 9.307476 8.857450 11.472551 39 H 2.665477 14.556781 11.644467 11.036672 13.196280 40 H 2.667042 13.167243 11.389164 10.313652 11.154568 41 H 4.582822 10.756416 8.957262 7.908345 9.025032 42 H 10.843714 4.579111 3.826537 4.525508 6.120840 43 H 10.742676 5.144391 2.779159 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585167 2.201497 0.000000 39 H 8.301856 4.644656 2.446031 0.000000 40 H 6.531426 6.313595 4.946141 4.292323 0.000000 41 H 4.104434 4.788717 4.288762 4.944385 2.472119 42 H 2.671296 7.015215 8.421323 10.333207 8.852944 43 H 3.371086 6.043239 7.693373 9.814032 9.103053 41 42 43 41 H 0.000000 42 H 6.493640 0.000000 43 H 6.735268 1.779717 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): 0.3356622 0.0584122 0.0556087 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 2821.9890797180 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 = 2821.9538895959 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= -0.000053 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 3369 2667. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 3369 2667. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.59D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001226 -0.000000266 -0.000000571 2 9 -0.000001743 0.000002885 0.000000625 3 9 0.000001054 0.000000003 0.000000406 4 8 -0.000001635 0.000000081 -0.000000591 5 1 -0.000001760 0.000000691 -0.000000356 6 7 -0.000002477 -0.000000419 -0.000001129 7 7 -0.000000867 -0.000000651 -0.000000616 8 7 -0.000001230 -0.000000770 -0.000000809 9 7 0.000000605 -0.000000299 0.000000113 10 7 0.000003632 -0.000000760 0.000001054 11 6 -0.000001560 -0.000000434 -0.000000806 12 6 -0.000002158 -0.000000646 -0.000001140 13 6 -0.000000641 -0.000000956 -0.000000690 14 6 -0.000000698 -0.000000042 -0.000000324 15 6 -0.000000485 0.000000713 0.000000163 16 6 -0.000001200 0.000001495 0.000000218 17 6 -0.000001043 0.000002183 0.000000579 18 6 -0.000000155 0.000002193 0.000000920 19 6 0.000000558 0.000001545 0.000000854 20 6 0.000000342 0.000000700 0.000000487 21 6 0.000000031 -0.000000157 -0.000000040 22 6 -0.000000105 -0.000000224 -0.000000120 23 6 -0.000000594 -0.000000374 -0.000000430 24 6 0.000000360 -0.000000369 -0.000000058 25 6 0.000001025 -0.000000466 0.000000183 26 6 0.000000768 -0.000000606 0.000000024 27 6 0.000001424 -0.000000692 0.000000248 28 6 0.000002382 -0.000000617 0.000000652 29 6 0.000002674 -0.000000475 0.000000801 30 6 0.000001993 -0.000000405 0.000000579 31 6 0.000003079 -0.000000700 0.000000867 32 1 -0.000001541 -0.000000279 -0.000000714 33 1 -0.000002630 -0.000000713 -0.000001332 34 1 -0.000001927 0.000001507 -0.000000064 35 1 -0.000000026 0.000002813 0.000001256 36 1 0.000000754 -0.000000209 0.000000199 37 1 -0.000001020 -0.000000429 -0.000000603 38 1 0.000000031 -0.000000649 -0.000000267 39 1 0.000001226 -0.000000788 0.000000116 40 1 0.000003395 -0.000000431 0.000001109 41 1 0.000002198 -0.000000299 0.000000713 42 1 0.000000079 -0.000001187 -0.000000501 43 1 -0.000000890 -0.000001494 -0.000001006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003632 RMS 0.000001161 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 0.000000016 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= 2.27D-11 DEPred=-6.39D-12 R=-3.56D+00 Trust test=-3.56D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 Eigenvalues --- 0.00089 0.00346 0.00512 0.00618 0.00961 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01973 0.02088 0.02119 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02326 0.02383 0.02478 0.02504 0.02517 Eigenvalues --- 0.02724 0.02939 0.03939 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07141 0.07338 Eigenvalues --- 0.07947 0.08365 0.09125 0.11870 0.12707 Eigenvalues --- 0.14211 0.15808 0.15870 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16099 Eigenvalues --- 0.16142 0.16756 0.20178 0.21427 0.22088 Eigenvalues --- 0.22718 0.23006 0.23188 0.23739 0.23818 Eigenvalues --- 0.24025 0.24399 0.24804 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33117 0.34248 0.34730 Eigenvalues --- 0.34949 0.35365 0.35519 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38014 0.40979 Eigenvalues --- 0.41089 0.41391 0.42084 0.42497 0.42970 Eigenvalues --- 0.44026 0.45216 0.45580 0.46210 0.46382 Eigenvalues --- 0.46631 0.47178 0.47474 0.47844 0.49753 Eigenvalues --- 0.50297 0.52079 0.52447 0.52611 0.53458 Eigenvalues --- 0.53977 0.54752 0.55082 0.57035 0.57640 Eigenvalues --- 0.60902 0.67164 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-5.93016490D-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= 8.93653451D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003990 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 3.33857 -0.00000 0.00000 -0.00000 -0.00000 3.33857 R2 3.16845 -0.00000 0.00000 0.00000 0.00000 3.16845 R3 2.54961 0.00000 0.00000 -0.00000 -0.00000 2.54961 R4 2.60348 0.00000 0.00000 0.00000 0.00000 2.60348 R5 1.82366 -0.00000 0.00000 -0.00000 -0.00000 1.82366 R6 2.66043 0.00000 0.00000 -0.00000 -0.00000 2.66043 R7 2.56481 -0.00000 0.00000 0.00000 0.00000 2.56481 R8 2.49036 -0.00000 0.00000 -0.00000 -0.00000 2.49036 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48893 -0.00000 0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 0.00000 0.00000 0.00000 0.00000 2.53972 R12 2.71945 -0.00000 0.00000 -0.00000 -0.00000 2.71945 R13 2.53348 -0.00000 0.00000 -0.00000 -0.00000 2.53348 R14 2.51833 -0.00000 0.00000 0.00000 0.00000 2.51833 R15 2.19015 -0.00000 0.00000 0.00000 0.00000 2.19015 R16 2.03587 -0.00000 0.00000 -0.00000 -0.00000 2.03587 R17 2.03322 -0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92227 0.00000 0.00000 -0.00000 -0.00000 2.92227 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05588 0.00000 0.00000 -0.00000 -0.00000 2.05588 R21 2.93882 -0.00000 0.00000 -0.00000 -0.00000 2.93882 R22 2.78266 0.00000 0.00000 0.00000 0.00000 2.78266 R23 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R24 2.62786 0.00000 0.00000 0.00000 0.00000 2.62786 R25 2.61310 0.00000 0.00000 -0.00000 -0.00000 2.61310 R26 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R27 2.63003 0.00000 0.00000 0.00000 0.00000 2.63003 R28 2.61775 0.00000 0.00000 0.00000 0.00000 2.61775 R29 2.05252 -0.00000 0.00000 -0.00000 -0.00000 2.05252 R30 2.58171 0.00000 0.00000 0.00000 0.00000 2.58171 R31 2.60113 -0.00000 0.00000 0.00000 0.00000 2.60113 R32 2.04223 -0.00000 0.00000 -0.00000 -0.00000 2.04223 R33 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R34 2.03616 -0.00000 0.00000 -0.00000 -0.00000 2.03616 R35 2.77325 0.00000 0.00000 0.00000 0.00000 2.77325 R36 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R37 2.64207 0.00000 0.00000 0.00000 0.00000 2.64207 R38 2.61230 0.00000 0.00000 -0.00000 -0.00000 2.61230 R39 2.04110 -0.00000 0.00000 -0.00000 -0.00000 2.04110 R40 2.64058 0.00000 0.00000 -0.00000 -0.00000 2.64058 R41 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R42 2.64229 0.00000 0.00000 0.00000 0.00000 2.64229 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R45 2.04086 0.00000 0.00000 -0.00000 -0.00000 2.04086 R46 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 A1 1.55281 -0.00000 0.00000 0.00000 0.00000 1.55281 A2 1.90712 0.00000 0.00000 0.00000 0.00000 1.90712 A3 1.78887 -0.00000 0.00000 -0.00000 -0.00000 1.78887 A4 1.78510 0.00000 0.00000 0.00000 0.00000 1.78510 A5 1.91589 -0.00000 0.00000 -0.00000 -0.00000 1.91589 A6 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A7 2.25339 0.00000 0.00000 0.00000 0.00000 2.25339 A8 1.95723 -0.00000 0.00000 0.00000 0.00000 1.95723 A9 2.01034 -0.00000 0.00000 -0.00000 -0.00000 2.01034 A10 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 -0.00000 0.00000 -0.00000 -0.00000 2.12192 A12 1.92446 0.00000 0.00000 0.00000 0.00000 1.92446 A13 2.21970 -0.00000 0.00000 -0.00000 -0.00000 2.21970 A14 2.13902 -0.00000 0.00000 0.00000 0.00000 2.13902 A15 1.92989 0.00000 0.00000 -0.00000 -0.00000 1.92989 A16 1.87877 -0.00000 0.00000 0.00000 0.00000 1.87877 A17 1.91740 0.00000 0.00000 0.00000 0.00000 1.91740 A18 1.92798 -0.00000 0.00000 0.00000 0.00000 1.92798 A19 1.88826 -0.00000 0.00000 -0.00000 -0.00000 1.88826 A20 1.92181 -0.00000 0.00000 -0.00000 -0.00000 1.92181 A21 1.83125 0.00000 0.00000 -0.00000 -0.00000 1.83125 A22 1.95281 -0.00000 0.00000 -0.00000 -0.00000 1.95281 A23 1.95658 -0.00000 0.00000 0.00000 0.00000 1.95658 A24 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A25 1.94803 0.00000 0.00000 0.00000 0.00000 1.94803 A26 1.85764 0.00000 0.00000 -0.00000 -0.00000 1.85764 A27 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A28 2.12566 0.00000 0.00000 0.00000 0.00000 2.12566 A29 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 A30 2.06487 0.00000 0.00000 -0.00000 -0.00000 2.06487 A31 2.13967 -0.00000 0.00000 0.00000 0.00000 2.13967 A32 2.07712 -0.00000 0.00000 0.00000 0.00000 2.07712 A33 2.06157 -0.00000 0.00000 0.00000 0.00000 2.06157 A34 2.08879 0.00000 0.00000 0.00000 0.00000 2.08879 A35 2.13195 0.00000 0.00000 -0.00000 -0.00000 2.13195 A36 2.08780 0.00000 0.00000 0.00000 0.00000 2.08780 A37 2.05453 -0.00000 0.00000 -0.00000 -0.00000 2.05453 A38 2.14004 -0.00000 0.00000 -0.00000 -0.00000 2.14004 A39 2.05210 -0.00000 0.00000 -0.00000 -0.00000 2.05210 A40 2.03362 0.00000 0.00000 -0.00000 -0.00000 2.03362 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.16342 0.00000 0.00000 0.00000 0.00000 2.16342 A43 2.22609 -0.00000 0.00000 -0.00000 -0.00000 2.22609 A44 2.04278 0.00000 0.00000 -0.00000 -0.00000 2.04278 A45 2.01429 0.00000 0.00000 0.00000 0.00000 2.01429 A46 1.96825 0.00000 0.00000 -0.00000 -0.00000 1.96825 A47 2.19335 0.00000 0.00000 0.00000 0.00000 2.19335 A48 2.12024 -0.00000 0.00000 0.00000 0.00000 2.12024 A49 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A50 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10017 A51 2.22961 0.00000 0.00000 0.00000 0.00000 2.22961 A52 1.99306 -0.00000 0.00000 -0.00000 -0.00000 1.99306 A53 2.10157 -0.00000 0.00000 -0.00000 -0.00000 2.10157 A54 2.18851 0.00000 0.00000 0.00000 0.00000 2.18851 A55 2.12087 0.00000 0.00000 0.00000 0.00000 2.12087 A56 2.07865 -0.00000 0.00000 -0.00000 -0.00000 2.07865 A57 2.08366 -0.00000 0.00000 -0.00000 -0.00000 2.08366 A58 2.10324 0.00000 0.00000 0.00000 0.00000 2.10324 A59 2.10828 0.00000 0.00000 0.00000 0.00000 2.10828 A60 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07165 A61 2.08848 0.00000 0.00000 0.00000 0.00000 2.08848 A62 2.09983 -0.00000 0.00000 -0.00000 -0.00000 2.09983 A63 2.09488 -0.00000 0.00000 0.00000 0.00000 2.09488 A64 2.09907 -0.00000 0.00000 -0.00000 -0.00000 2.09907 A65 2.09150 0.00000 0.00000 0.00000 0.00000 2.09150 A66 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A67 2.08761 0.00000 0.00000 0.00000 0.00000 2.08761 A68 2.09416 0.00000 0.00000 -0.00000 -0.00000 2.09416 A69 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A70 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A71 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A73 3.14200 0.00000 0.00000 -0.00000 -0.00000 3.14200 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00594 0.00000 0.00000 0.00000 0.00000 -0.00594 D2 3.08046 0.00000 0.00000 0.00000 0.00000 3.08046 D3 0.00231 -0.00000 0.00000 0.00000 0.00000 0.00231 D4 3.13792 -0.00000 0.00000 0.00001 0.00001 3.13793 D5 -2.84931 -0.00000 0.00000 -0.00000 -0.00000 -2.84932 D6 -0.76889 0.00000 0.00000 -0.00000 -0.00000 -0.76889 D7 1.31659 -0.00000 0.00000 -0.00000 -0.00000 1.31659 D8 0.00314 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0.00000 -0.00000 -0.00000 0.00804 D27 -3.08098 -0.00000 0.00000 -0.00000 -0.00000 -3.08098 D28 -0.00635 0.00000 0.00000 0.00000 0.00000 -0.00634 D29 -3.13879 0.00000 0.00000 -0.00000 -0.00000 -3.13879 D30 1.21141 0.00000 0.00000 0.00000 0.00000 1.21141 D31 -0.89141 0.00000 0.00000 0.00000 0.00000 -0.89140 D32 -2.94889 0.00000 0.00000 0.00000 0.00000 -2.94889 D33 -2.99383 -0.00000 0.00000 0.00000 0.00000 -2.99383 D34 1.18653 0.00000 0.00000 0.00000 0.00000 1.18653 D35 -0.87095 -0.00000 0.00000 0.00000 0.00000 -0.87095 D36 -0.88908 -0.00000 0.00000 0.00000 0.00000 -0.88908 D37 -2.99190 0.00000 0.00000 0.00000 0.00000 -2.99190 D38 1.23380 -0.00000 0.00000 0.00000 0.00000 1.23380 D39 -0.06905 -0.00000 0.00000 0.00000 0.00000 -0.06905 D40 -3.12420 -0.00000 0.00000 0.00000 0.00000 -3.12420 D41 1.95869 -0.00000 0.00000 0.00000 0.00000 1.95869 D42 -1.09646 -0.00000 0.00000 0.00000 0.00000 -1.09646 D43 -2.21183 0.00000 0.00000 0.00000 0.00000 -2.21183 D44 1.01621 0.00000 0.00000 0.00000 0.00000 1.01622 D45 0.10710 -0.00000 0.00000 -0.00000 -0.00000 0.10710 D46 -3.02570 -0.00000 0.00000 -0.00000 -0.00000 -3.02571 D47 -1.94156 -0.00000 0.00000 -0.00000 -0.00000 -1.94156 D48 1.20882 -0.00000 0.00000 -0.00000 -0.00000 1.20882 D49 2.24751 -0.00000 0.00000 -0.00000 -0.00000 2.24751 D50 -0.88530 -0.00000 0.00000 -0.00000 -0.00000 -0.88530 D51 -3.08673 -0.00000 0.00000 -0.00000 -0.00000 -3.08673 D52 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D53 -0.02846 -0.00000 0.00000 0.00000 0.00000 -0.02846 D54 3.05321 0.00000 0.00000 0.00000 0.00000 3.05321 D55 0.03888 0.00000 0.00000 0.00000 0.00000 0.03888 D56 3.13427 0.00000 0.00000 0.00000 0.00000 3.13427 D57 -3.01772 0.00000 0.00000 0.00000 0.00000 -3.01772 D58 0.07767 -0.00000 0.00000 0.00000 0.00000 0.07767 D59 3.13592 0.00000 0.00000 0.00000 0.00000 3.13592 D60 -0.05089 0.00000 0.00000 -0.00000 -0.00000 -0.05089 D61 0.05206 -0.00000 0.00000 -0.00000 -0.00000 0.05206 D62 -3.13475 -0.00000 0.00000 -0.00000 -0.00000 -3.13475 D63 -3.10158 -0.00000 0.00000 -0.00000 -0.00000 -3.10158 D64 0.08206 -0.00000 0.00000 0.00000 0.00000 0.08206 D65 0.08592 -0.00000 0.00000 0.00000 0.00000 0.08592 D66 -3.01363 0.00000 0.00000 0.00000 0.00000 -3.01363 D67 -0.03782 -0.00000 0.00000 -0.00000 -0.00000 -0.03782 D68 3.05958 -0.00000 0.00000 -0.00000 -0.00000 3.05958 D69 3.05048 -0.00000 0.00000 -0.00000 -0.00000 3.05048 D70 -0.04363 0.00000 0.00000 -0.00000 -0.00000 -0.04363 D71 0.08517 -0.00000 0.00000 0.00000 0.00000 0.08518 D72 -3.11610 0.00000 0.00000 0.00000 0.00000 -3.11610 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01683 -0.00000 0.00000 0.00000 0.00000 0.01683 D75 0.00174 -0.00000 0.00000 -0.00000 -0.00000 0.00174 D76 3.13365 -0.00000 0.00000 0.00000 0.00000 3.13365 D77 -3.13332 0.00000 0.00000 -0.00001 -0.00001 -3.13333 D78 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D79 -3.08870 -0.00000 0.00000 -0.00006 -0.00006 -3.08877 D80 0.05395 -0.00000 0.00000 -0.00006 -0.00006 0.05388 D81 0.06313 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0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D106 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 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=-8.279173D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233002 5.345030 7.761934 2 9 0 -0.190512 7.364941 1.404126 3 9 0 2.984913 10.101591 4.850505 4 8 0 2.750463 5.900376 5.089310 5 1 0 1.807525 5.708600 5.015881 6 7 0 4.881590 6.221714 1.538577 7 7 0 4.823719 8.230836 2.567273 8 7 0 4.701907 7.230233 3.467401 9 7 0 1.897492 7.717778 8.766772 10 7 0 -0.126130 9.166922 15.928866 11 6 0 4.932420 7.573727 1.431008 12 6 0 4.726904 6.044487 2.835253 13 6 0 4.432869 7.515272 4.852066 14 6 0 2.936215 7.293473 5.171724 15 6 0 2.054723 8.057727 4.143425 16 6 0 1.276308 7.346425 3.231461 17 6 0 0.556275 8.057434 2.289052 18 6 0 0.540315 9.448876 2.264299 19 6 0 1.343748 10.158556 3.141666 20 6 0 2.091764 9.443497 4.033642 21 6 0 2.580971 7.822247 6.499324 22 6 0 2.227457 7.106035 7.620357 23 6 0 1.797241 5.503446 9.373221 24 6 0 1.660105 6.849269 9.749259 25 6 0 1.279791 7.324116 11.084756 26 6 0 1.086421 6.437878 12.147337 27 6 0 0.724748 6.907746 13.396081 28 6 0 0.552445 8.280027 13.595319 29 6 0 0.745452 9.175297 12.538758 30 6 0 1.106556 8.695447 11.294976 31 6 0 0.178039 8.769365 14.883565 32 1 0 5.059799 8.087040 0.492427 33 1 0 4.632998 5.108157 3.356886 34 1 0 1.257852 6.267780 3.199763 35 1 0 -0.142563 9.934010 1.572896 36 1 0 2.587619 8.896364 6.618275 37 1 0 1.651104 4.629204 9.985860 38 1 0 1.220003 5.374652 12.011948 39 1 0 0.576675 6.220008 14.215256 40 1 0 0.611402 10.235040 12.697905 41 1 0 1.257406 9.376964 10.471304 42 1 0 4.710496 8.546201 5.035049 43 1 0 5.017473 6.852217 5.486241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097548 0.000000 3 F 5.627315 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802503 4.447515 4.551040 0.965040 0.000000 6 N 6.820100 5.201082 5.442398 4.153633 4.669562 7 N 6.482607 5.219692 3.477655 4.011247 4.631931 8 N 5.300236 5.311404 3.620186 2.864829 3.618095 9 N 2.598499 7.661123 4.711921 4.189777 4.256063 10 N 9.320469 14.636235 11.544795 11.680800 11.610007 11 C 7.234265 5.127255 4.677162 4.576486 5.108326 12 C 5.566056 5.288923 4.853439 3.001310 3.659335 13 C 4.244609 5.769449 2.964056 2.344071 3.191134 14 C 3.316644 4.896562 2.826851 1.407840 1.951935 15 C 4.525938 3.608988 2.354272 2.456200 2.518072 16 C 5.044406 2.343300 3.623751 2.777732 2.479681 17 C 6.334113 1.349196 4.078959 4.160386 3.810281 18 C 7.066168 2.369977 3.618087 5.045522 4.813179 19 C 6.731099 3.630053 2.369978 4.889199 4.850761 20 C 5.542341 4.055062 1.377705 3.755267 3.872343 21 C 2.802119 5.818186 2.842039 2.389656 2.695612 22 C 1.766696 6.674963 4.149599 2.851902 2.985375 23 C 1.676672 8.421568 6.558084 4.406595 4.362179 24 C 2.557422 8.563408 6.027480 4.878976 4.871112 25 C 3.983282 9.791734 7.034749 6.335241 6.302352 26 C 4.662695 10.858480 8.382770 7.271430 7.204825 27 C 6.038255 12.035518 9.398716 8.609341 8.534524 28 C 6.742911 12.248042 9.257795 9.101989 9.044015 29 C 6.300936 11.319604 8.061168 8.380898 8.351027 30 C 4.997655 10.063873 6.858328 7.001795 6.988537 31 C 8.164960 13.557415 10.503126 10.525013 10.459192 32 H 8.267717 5.377582 5.230336 5.589801 6.057715 33 H 5.022006 5.672088 5.466395 2.678216 3.331080 34 H 4.755607 2.554570 4.517278 2.435830 1.978158 35 H 8.062645 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103328 2.176103 3.367521 3.652130 37 H 2.407666 9.193582 7.622200 5.176936 5.088246 38 H 4.369172 10.884700 8.760430 7.109262 7.028631 39 H 6.719700 12.885049 10.419446 9.386714 9.295430 40 H 7.134816 11.680325 8.199576 9.014190 8.996270 41 H 4.954691 9.399916 5.924757 6.578886 6.597057 42 H 4.880715 6.212798 2.330436 3.293185 4.059507 43 H 3.899189 6.636991 3.885086 2.490560 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961774 6.874577 6.015461 0.000000 10 N 15.518761 14.279686 13.503660 7.582260 0.000000 11 C 1.357237 1.317083 2.077985 7.940087 15.437458 12 C 1.317841 2.204837 1.343961 6.781474 14.308887 13 C 3.585227 2.425917 1.439071 4.668412 12.091647 14 C 4.258275 3.350296 2.454870 3.766078 11.340365 15 C 4.259971 3.190856 2.854705 4.638493 12.036738 16 C 4.138706 3.715837 3.435680 5.582422 12.903687 17 C 4.758301 4.280018 4.388512 6.623827 13.701868 18 C 5.457830 4.463514 4.867102 6.864458 13.683715 19 C 5.530365 4.019481 4.467484 6.156772 12.909546 20 C 4.938457 3.329318 3.468719 5.041663 12.103385 21 C 5.697680 4.545095 3.747187 2.370522 9.902162 22 C 6.694362 5.791321 4.835842 1.340661 8.877948 23 C 8.450489 7.932160 6.804234 2.298064 7.752219 24 C 8.842347 7.968570 6.989953 1.332645 6.837375 25 C 10.262445 9.269794 8.351275 2.430962 5.370098 26 C 11.269242 10.438377 9.436147 3.704619 4.818498 27 C 12.583734 11.653978 10.700490 4.843757 3.498982 28 C 12.974713 11.826411 10.995218 5.043822 2.586985 29 C 12.117560 10.814563 10.085947 4.204692 3.500366 30 C 10.749770 9.497682 8.737524 2.823692 4.818168 31 C 14.377156 13.174346 12.375909 6.440304 1.158976 32 H 2.146073 2.093179 3.116517 8.865739 16.320039 33 H 2.146638 3.226606 2.126069 6.599998 14.041993 34 H 3.986620 4.119349 3.586010 5.788197 13.128233 35 H 6.246953 5.343551 5.862461 7.799062 14.376460 36 H 6.182182 4.674792 4.144178 2.545856 9.701791 37 H 9.183066 8.835873 7.652650 3.329590 7.685621 38 H 11.127274 10.504591 9.411489 4.059606 5.615660 39 H 13.387699 12.560108 11.556577 5.802917 3.480617 40 H 12.604439 11.153034 10.533913 4.841947 3.481945 41 H 10.143171 8.746765 8.094918 2.463339 5.634117 42 H 4.202122 2.490420 2.046795 4.746054 11.935389 43 H 4.000006 3.233961 2.078026 4.609269 11.868570 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513405 0.000000 14 C 4.249275 3.197754 1.546399 0.000000 15 C 3.984044 3.592354 2.540081 1.555157 0.000000 16 C 4.081722 3.709264 3.552288 2.553961 1.394116 17 C 4.485629 4.663094 4.678778 3.815436 2.384124 18 C 4.847798 5.426175 5.058393 4.340417 2.785649 19 C 4.741968 5.335279 4.410792 3.855618 2.433616 20 C 4.282414 4.464680 3.141439 2.575060 1.390604 21 C 5.592755 4.603355 2.497443 1.472522 2.425416 22 C 6.770790 5.501940 3.562969 2.556026 3.608962 23 C 8.786021 7.184753 5.606677 4.706807 5.825926 24 C 8.968066 7.606341 5.666947 4.772798 5.748171 25 C 10.324672 9.031851 6.987479 6.140734 7.022875 26 C 11.442097 10.006138 8.098177 7.267252 8.223389 27 C 12.700827 11.326675 9.333780 8.525222 9.418223 28 C 12.948108 11.755967 9.596198 8.809801 9.573116 29 C 11.978224 10.945864 8.685503 7.912894 8.569992 30 C 10.639237 9.576086 7.346309 6.542736 7.242263 31 C 14.317995 13.163547 10.968469 10.203217 10.926068 32 H 1.077335 3.125969 4.441443 5.199537 4.728756 33 H 3.142880 1.075933 2.840743 3.308824 3.995762 34 H 4.282108 3.495290 3.790393 2.785244 2.174722 35 H 5.598797 6.358746 6.126812 5.422442 3.867315 36 H 5.844245 5.198172 2.903765 2.187073 2.666865 37 H 9.624071 7.911684 6.513328 5.650286 6.786142 38 H 11.426910 9.846764 8.134413 7.308619 8.355196 39 H 13.573580 12.114441 10.208686 9.407721 10.344255 40 H 12.357054 11.479112 9.141003 8.408387 8.944439 41 H 9.923928 9.025081 6.717536 5.936739 6.512921 42 H 3.739528 3.331358 1.083224 2.176254 2.843718 43 H 4.119797 2.786502 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550701 4.677723 4.974498 4.273514 2.991214 22 C 4.497207 5.667523 6.084628 5.491584 4.283300 23 C 6.433441 7.632058 8.226971 7.791533 6.642428 24 C 6.547989 7.637591 8.002282 7.396739 6.291632 25 C 7.853327 8.855825 9.102850 8.433909 7.407380 26 C 8.964060 10.004489 10.345955 9.747398 8.710712 27 C 10.189021 11.167643 11.419629 10.775154 9.795613 28 C 10.430970 11.308458 11.391153 10.650535 9.754426 29 C 9.500124 10.312220 10.280147 9.467317 8.615189 30 C 8.177343 9.045249 9.079725 8.286942 7.365948 31 C 11.789931 12.620288 12.642739 11.881116 11.038008 32 H 4.729231 4.848760 5.041812 5.011854 4.815539 33 H 4.036451 5.143751 6.065116 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948715 4.855135 4.842915 3.902198 2.688039 37 H 7.290107 8.496603 9.169819 8.804044 7.668148 38 H 8.999334 10.108045 10.586687 10.078837 8.998269 39 H 11.063546 12.066934 12.379510 11.778156 10.786642 40 H 9.919666 10.634342 10.463424 9.584565 8.825388 41 H 7.519226 8.317571 8.238587 7.371698 6.491847 42 H 4.060300 5.003694 5.087464 4.185640 2.943759 43 H 4.395974 5.619329 6.096597 5.470390 4.169479 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515219 2.218117 1.404084 0.000000 25 C 4.792430 3.598290 2.551852 1.467539 0.000000 26 C 6.004183 4.716137 3.012333 2.499827 1.397100 27 C 7.200495 5.971302 4.393825 3.765318 2.413226 28 C 7.394432 6.315386 5.204328 4.250430 2.783114 29 C 6.455589 5.537946 4.960783 3.745437 2.413816 30 C 5.092608 4.157580 3.789335 2.470634 1.398124 31 C 8.773062 7.727935 6.606961 5.678414 4.211123 32 H 6.503655 7.732524 9.807536 9.938760 11.272442 33 H 4.631632 5.287280 6.662887 7.261681 8.710594 34 H 3.879963 4.602658 6.243936 6.587552 7.955466 35 H 6.012227 7.084223 9.178116 8.922901 9.965446 36 H 1.080704 2.083065 4.441433 3.854082 4.912416 37 H 4.818309 3.473108 1.077488 2.232655 2.933939 38 H 6.183202 4.826876 2.704195 2.736411 2.159554 39 H 8.131419 6.855860 5.044655 4.638417 3.393148 40 H 6.937088 6.179305 5.903196 4.610612 3.394477 41 H 4.466049 3.771739 4.062185 2.659465 2.142663 42 H 2.683857 3.863079 6.046913 5.865854 7.061316 43 H 2.811377 3.521799 5.224720 5.426349 6.748061 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785012 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423543 13.663371 13.857823 12.841806 11.519260 33 H 9.571750 10.922380 11.468966 10.768538 9.397751 34 H 8.950833 10.230281 10.611989 9.794541 8.452747 35 H 11.205006 12.235122 12.155548 11.027890 9.879938 36 H 6.234443 7.305036 7.293898 6.206731 4.909730 37 H 2.874396 4.204699 5.250120 5.291923 4.306350 38 H 1.080104 2.124024 3.375485 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387705 3.864593 3.385219 2.139423 1.079656 42 H 8.256124 9.406252 9.520423 8.510169 7.224773 43 H 7.745648 8.999786 9.366551 8.566497 7.241145 31 32 33 34 35 31 C 0.000000 32 H 15.211904 0.000000 33 H 12.888578 4.154640 0.000000 34 H 11.997298 5.009410 3.572258 0.000000 35 H 13.365370 5.625236 7.019790 4.248423 0.000000 36 H 8.610298 6.655276 5.400995 4.512644 5.829790 37 H 6.580150 10.663072 7.284530 6.992188 10.106244 38 H 4.566831 12.441884 9.307506 8.857411 11.472495 39 H 2.665477 14.556794 11.644491 11.036638 13.196226 40 H 2.667042 13.167227 11.389153 10.313669 11.154592 41 H 4.582822 10.756397 8.957247 7.908371 9.025070 42 H 10.843719 4.579111 3.826537 4.525509 6.120842 43 H 10.742685 5.144391 2.779158 4.438953 7.172008 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585176 2.201494 0.000000 39 H 8.301861 4.644658 2.446030 0.000000 40 H 6.531416 6.313602 4.946140 4.292323 0.000000 41 H 4.104422 4.788724 4.288762 4.944385 2.472119 42 H 2.671296 7.015217 8.421365 10.333240 8.852916 43 H 3.371087 6.043244 7.693428 9.814076 9.103025 41 42 43 41 H 0.000000 42 H 6.493602 0.000000 43 H 6.735229 1.779717 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): 0.3356619 0.0584122 0.0556087 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 2821.9892994154 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 = 2821.9541092905 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= 0.000060 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 195. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2000 763. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3022. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2142 1809. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.59D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001179 -0.000000247 -0.000000584 2 9 -0.000001737 0.000002896 0.000000628 3 9 0.000000997 -0.000000046 0.000000362 4 8 -0.000001602 0.000000064 -0.000000587 5 1 -0.000001770 0.000000712 -0.000000373 6 7 -0.000002398 -0.000000428 -0.000001124 7 7 -0.000000818 -0.000000630 -0.000000607 8 7 -0.000001229 -0.000000805 -0.000000841 9 7 0.000000640 -0.000000280 0.000000108 10 7 0.000003637 -0.000000761 0.000001055 11 6 -0.000001640 -0.000000425 -0.000000807 12 6 -0.000002205 -0.000000645 -0.000001113 13 6 -0.000000646 -0.000000956 -0.000000660 14 6 -0.000000691 -0.000000100 -0.000000266 15 6 -0.000000514 0.000000812 0.000000130 16 6 -0.000001248 0.000001479 0.000000174 17 6 -0.000001029 0.000002189 0.000000586 18 6 -0.000000132 0.000002216 0.000000945 19 6 0.000000585 0.000001379 0.000000903 20 6 0.000000394 0.000000828 0.000000478 21 6 0.000000034 -0.000000181 -0.000000089 22 6 -0.000000107 -0.000000209 -0.000000160 23 6 -0.000000681 -0.000000375 -0.000000391 24 6 0.000000327 -0.000000391 -0.000000016 25 6 0.000001054 -0.000000465 0.000000199 26 6 0.000000780 -0.000000601 0.000000025 27 6 0.000001458 -0.000000675 0.000000246 28 6 0.000002389 -0.000000623 0.000000618 29 6 0.000002639 -0.000000484 0.000000804 30 6 0.000001979 -0.000000410 0.000000583 31 6 0.000003065 -0.000000689 0.000000882 32 1 -0.000001534 -0.000000279 -0.000000718 33 1 -0.000002639 -0.000000716 -0.000001332 34 1 -0.000001932 0.000001508 -0.000000069 35 1 -0.000000035 0.000002822 0.000001245 36 1 0.000000770 -0.000000193 0.000000205 37 1 -0.000001025 -0.000000436 -0.000000569 38 1 0.000000065 -0.000000666 -0.000000287 39 1 0.000001238 -0.000000789 0.000000126 40 1 0.000003381 -0.000000437 0.000001106 41 1 0.000002177 -0.000000298 0.000000700 42 1 0.000000072 -0.000001175 -0.000000500 43 1 -0.000000888 -0.000001490 -0.000001014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003637 RMS 0.000001160 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 0.000000018 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= -4.46D-11 DEPred=-8.28D-12 R= 5.38D+00 Trust test= 5.38D+00 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 Eigenvalues --- 0.00089 0.00346 0.00512 0.00618 0.00961 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01973 0.02088 0.02119 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02326 0.02383 0.02478 0.02504 0.02517 Eigenvalues --- 0.02724 0.02939 0.03939 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07141 0.07338 Eigenvalues --- 0.07947 0.08365 0.09125 0.11870 0.12707 Eigenvalues --- 0.14211 0.15808 0.15870 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16099 Eigenvalues --- 0.16142 0.16756 0.20178 0.21427 0.22088 Eigenvalues --- 0.22718 0.23006 0.23188 0.23739 0.23818 Eigenvalues --- 0.24025 0.24399 0.24804 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33117 0.34248 0.34730 Eigenvalues --- 0.34949 0.35365 0.35519 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38014 0.40979 Eigenvalues --- 0.41089 0.41391 0.42084 0.42497 0.42970 Eigenvalues --- 0.44026 0.45216 0.45580 0.46210 0.46382 Eigenvalues --- 0.46631 0.47178 0.47474 0.47844 0.49753 Eigenvalues --- 0.50297 0.52079 0.52447 0.52611 0.53458 Eigenvalues --- 0.53977 0.54752 0.55082 0.57035 0.57640 Eigenvalues --- 0.60902 0.67164 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-7.55921938D-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= 8.93653451D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004499 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 3.33857 0.00000 0.00000 0.00000 0.00000 3.33857 R2 3.16845 0.00000 0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 -0.00000 0.00000 0.00000 0.00000 2.54961 R4 2.60348 -0.00000 0.00000 -0.00000 -0.00000 2.60348 R5 1.82366 0.00000 0.00000 0.00000 0.00000 1.82366 R6 2.66043 -0.00000 0.00000 0.00000 0.00000 2.66043 R7 2.56481 0.00000 0.00000 -0.00000 -0.00000 2.56481 R8 2.49036 0.00000 0.00000 0.00000 0.00000 2.49036 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48893 0.00000 0.00000 0.00000 0.00000 2.48893 R11 2.53972 -0.00000 0.00000 -0.00000 -0.00000 2.53972 R12 2.71945 0.00000 0.00000 0.00000 0.00000 2.71945 R13 2.53348 0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.51833 0.00000 0.00000 -0.00000 -0.00000 2.51833 R15 2.19015 -0.00000 0.00000 -0.00000 -0.00000 2.19015 R16 2.03587 0.00000 0.00000 0.00000 0.00000 2.03587 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92227 -0.00000 0.00000 0.00000 0.00000 2.92227 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05588 -0.00000 0.00000 0.00000 0.00000 2.05588 R21 2.93882 0.00000 0.00000 0.00000 0.00000 2.93882 R22 2.78266 -0.00000 0.00000 -0.00000 -0.00000 2.78266 R23 2.63450 0.00000 0.00000 -0.00000 -0.00000 2.63450 R24 2.62786 -0.00000 0.00000 -0.00000 -0.00000 2.62786 R25 2.61310 -0.00000 0.00000 0.00000 0.00000 2.61310 R26 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R27 2.63003 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R28 2.61775 -0.00000 0.00000 -0.00000 -0.00000 2.61775 R29 2.05252 0.00000 0.00000 0.00000 0.00000 2.05252 R30 2.58171 -0.00000 0.00000 -0.00000 -0.00000 2.58171 R31 2.60113 0.00000 0.00000 -0.00000 -0.00000 2.60113 R32 2.04223 0.00000 0.00000 0.00000 0.00000 2.04223 R33 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R34 2.03616 0.00000 0.00000 0.00000 0.00000 2.03616 R35 2.77325 -0.00000 0.00000 -0.00000 -0.00000 2.77325 R36 2.64014 -0.00000 0.00000 -0.00000 -0.00000 2.64014 R37 2.64207 -0.00000 0.00000 -0.00000 -0.00000 2.64207 R38 2.61230 -0.00000 0.00000 0.00000 0.00000 2.61230 R39 2.04110 0.00000 0.00000 0.00000 0.00000 2.04110 R40 2.64058 -0.00000 0.00000 0.00000 0.00000 2.64058 R41 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R42 2.64229 -0.00000 0.00000 0.00000 0.00000 2.64229 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R45 2.04086 -0.00000 0.00000 0.00000 0.00000 2.04086 R46 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 A1 1.55281 0.00000 0.00000 -0.00000 -0.00000 1.55281 A2 1.90712 -0.00000 0.00000 -0.00000 -0.00000 1.90712 A3 1.78887 0.00000 0.00000 0.00000 0.00000 1.78887 A4 1.78510 -0.00000 0.00000 -0.00000 -0.00000 1.78510 A5 1.91589 0.00000 0.00000 0.00000 0.00000 1.91589 A6 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A7 2.25339 -0.00000 0.00000 -0.00000 -0.00000 2.25339 A8 1.95723 0.00000 0.00000 -0.00000 -0.00000 1.95723 A9 2.01034 0.00000 0.00000 0.00000 0.00000 2.01034 A10 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A11 2.12192 0.00000 0.00000 0.00000 0.00000 2.12192 A12 1.92446 -0.00000 0.00000 -0.00000 -0.00000 1.92446 A13 2.21970 0.00000 0.00000 0.00000 0.00000 2.21970 A14 2.13902 0.00000 0.00000 -0.00000 -0.00000 2.13902 A15 1.92989 -0.00000 0.00000 0.00000 0.00000 1.92989 A16 1.87877 0.00000 0.00000 -0.00000 -0.00000 1.87877 A17 1.91740 -0.00000 0.00000 -0.00000 -0.00000 1.91740 A18 1.92798 0.00000 0.00000 -0.00000 -0.00000 1.92798 A19 1.88826 0.00000 0.00000 0.00000 0.00000 1.88826 A20 1.92181 0.00000 0.00000 0.00000 0.00000 1.92181 A21 1.83125 -0.00000 0.00000 0.00000 0.00000 1.83125 A22 1.95281 0.00000 0.00000 0.00000 0.00000 1.95281 A23 1.95658 0.00000 0.00000 -0.00000 -0.00000 1.95658 A24 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A25 1.94803 -0.00000 0.00000 -0.00000 -0.00000 1.94803 A26 1.85764 0.00000 0.00000 0.00000 0.00000 1.85764 A27 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A28 2.12566 -0.00000 0.00000 -0.00000 -0.00000 2.12566 A29 2.06198 0.00000 0.00000 -0.00000 -0.00000 2.06198 A30 2.06487 -0.00000 0.00000 0.00000 0.00000 2.06487 A31 2.13967 0.00000 0.00000 -0.00000 -0.00000 2.13967 A32 2.07712 0.00000 0.00000 -0.00000 -0.00000 2.07712 A33 2.06157 0.00000 0.00000 -0.00000 -0.00000 2.06157 A34 2.08879 -0.00000 0.00000 -0.00000 -0.00000 2.08879 A35 2.13195 -0.00000 0.00000 0.00000 0.00000 2.13195 A36 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A37 2.05453 0.00000 0.00000 0.00000 0.00000 2.05453 A38 2.14004 0.00000 0.00000 0.00000 0.00000 2.14004 A39 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 A40 2.03362 -0.00000 0.00000 0.00000 0.00000 2.03362 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.16342 -0.00000 0.00000 -0.00000 -0.00000 2.16342 A43 2.22609 0.00000 0.00000 0.00000 0.00000 2.22609 A44 2.04278 -0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01429 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2.09488 A64 2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A65 2.09150 -0.00000 0.00000 -0.00000 -0.00000 2.09150 A66 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A67 2.08761 -0.00000 0.00000 -0.00000 -0.00000 2.08761 A68 2.09416 -0.00000 0.00000 0.00000 0.00000 2.09416 A69 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A70 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A71 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A72 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A73 3.14200 -0.00000 0.00000 0.00000 0.00000 3.14200 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00594 -0.00000 0.00000 -0.00000 -0.00000 -0.00594 D2 3.08046 -0.00000 0.00000 -0.00000 -0.00000 3.08046 D3 0.00231 0.00000 0.00000 -0.00000 -0.00000 0.00231 D4 3.13793 0.00000 0.00000 -0.00001 -0.00001 3.13792 D5 -2.84932 0.00000 0.00000 0.00000 0.00000 -2.84931 D6 -0.76889 -0.00000 0.00000 0.00000 0.00000 -0.76889 D7 1.31659 0.00000 0.00000 0.00000 0.00000 1.31659 D8 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D9 3.13666 -0.00000 0.00000 -0.00000 -0.00000 3.13666 D10 -0.01124 -0.00000 0.00000 -0.00000 -0.00000 -0.01124 D11 3.13337 -0.00000 0.00000 -0.00000 -0.00000 3.13337 D12 -0.01275 0.00000 0.00000 0.00000 0.00000 -0.01275 D13 -3.04142 0.00000 0.00000 -0.00000 -0.00000 -3.04142 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00595 D15 -3.12773 0.00000 0.00000 0.00000 0.00000 -3.12773 D16 0.01588 0.00000 0.00000 0.00000 0.00000 0.01589 D17 -3.12856 -0.00000 0.00000 0.00000 0.00000 -3.12856 D18 3.03232 0.00000 0.00000 0.00000 0.00000 3.03233 D19 -0.11212 0.00000 0.00000 0.00000 0.00000 -0.11212 D20 1.76021 0.00000 0.00000 0.00000 0.00000 1.76021 D21 -0.34729 0.00000 0.00000 0.00000 0.00000 -0.34728 D22 -2.43999 0.00000 0.00000 0.00000 0.00000 -2.43999 D23 -1.24429 0.00000 0.00000 0.00000 0.00000 -1.24429 D24 2.93140 0.00000 0.00000 0.00000 0.00000 2.93140 D25 0.83869 0.00000 0.00000 0.00000 0.00000 0.83870 D26 0.00804 0.00000 0.00000 0.00000 0.00000 0.00804 D27 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D45 0.10710 0.00000 0.00000 0.00000 0.00000 0.10711 D46 -3.02571 0.00000 0.00000 0.00000 0.00000 -3.02570 D47 -1.94156 0.00000 0.00000 0.00000 0.00000 -1.94156 D48 1.20882 0.00000 0.00000 0.00000 0.00000 1.20882 D49 2.24751 0.00000 0.00000 0.00000 0.00000 2.24751 D50 -0.88530 0.00000 0.00000 0.00000 0.00000 -0.88530 D51 -3.08673 0.00000 0.00000 0.00000 0.00000 -3.08673 D52 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D53 -0.02846 -0.00000 0.00000 -0.00000 -0.00000 -0.02846 D54 3.05321 -0.00000 0.00000 -0.00000 -0.00000 3.05321 D55 0.03888 -0.00000 0.00000 -0.00000 -0.00000 0.03888 D56 3.13427 -0.00000 0.00000 -0.00000 -0.00000 3.13427 D57 -3.01772 -0.00000 0.00000 -0.00000 -0.00000 -3.01772 D58 0.07767 0.00000 0.00000 -0.00000 -0.00000 0.07767 D59 3.13592 -0.00000 0.00000 -0.00000 -0.00000 3.13592 D60 -0.05089 -0.00000 0.00000 0.00000 0.00000 -0.05089 D61 0.05206 0.00000 0.00000 0.00000 0.00000 0.05206 D62 -3.13475 0.00000 0.00000 0.00000 0.00000 -3.13475 D63 -3.10158 0.00000 0.00000 0.00000 0.00000 -3.10158 D64 0.08206 0.00000 0.00000 -0.00000 -0.00000 0.08206 D65 0.08592 0.00000 0.00000 -0.00000 -0.00000 0.08592 D66 -3.01363 -0.00000 0.00000 -0.00000 -0.00000 -3.01363 D67 -0.03782 0.00000 0.00000 0.00000 0.00000 -0.03782 D68 3.05958 0.00000 0.00000 0.00000 0.00000 3.05958 D69 3.05048 0.00000 0.00000 0.00000 0.00000 3.05048 D70 -0.04363 -0.00000 0.00000 0.00000 0.00000 -0.04363 D71 0.08518 0.00000 0.00000 -0.00000 -0.00000 0.08517 D72 -3.11610 -0.00000 0.00000 -0.00001 -0.00001 -3.11610 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01683 0.00000 0.00000 -0.00000 -0.00000 0.01683 D75 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D76 3.13365 0.00000 0.00000 -0.00000 -0.00000 3.13365 D77 -3.13333 -0.00000 0.00000 0.00001 0.00001 -3.13332 D78 -0.00142 0.00000 0.00000 0.00001 0.00001 -0.00141 D79 -3.08877 0.00000 0.00000 0.00007 0.00007 -3.08869 D80 0.05388 0.00000 0.00000 0.00007 0.00007 0.05395 D81 0.06306 0.00000 0.00000 0.00008 0.00008 0.06314 D82 -3.07748 0.00000 0.00000 0.00007 0.00007 -3.07740 D83 -3.13849 -0.00000 0.00000 -0.00000 -0.00000 -3.13849 D84 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D85 0.00205 -0.00000 0.00000 0.00000 0.00000 0.00205 D86 -3.13504 0.00000 0.00000 0.00001 0.00001 -3.13503 D87 3.13865 -0.00000 0.00000 0.00000 0.00000 3.13865 D88 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D89 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D90 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D91 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13655 -0.00000 0.00000 -0.00001 -0.00001 3.13654 D94 -0.00379 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D97 3.13939 -0.00000 0.00000 -0.00000 -0.00000 3.13939 D98 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D106 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 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 0.000045 0.000004 NO Predicted change in Energy=-1.052878D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232973 5.345029 7.761929 2 9 0 -0.190501 7.364974 1.404109 3 9 0 2.984929 10.101590 4.850510 4 8 0 2.750441 5.900376 5.089306 5 1 0 1.807501 5.708609 5.015872 6 7 0 4.881588 6.221697 1.538584 7 7 0 4.823732 8.230819 2.567281 8 7 0 4.701905 7.230217 3.467407 9 7 0 1.897484 7.717779 8.766771 10 7 0 -0.126111 9.166916 15.928876 11 6 0 4.932433 7.573709 1.431016 12 6 0 4.726893 6.044470 2.835259 13 6 0 4.432863 7.515258 4.852071 14 6 0 2.936205 7.293471 5.171723 15 6 0 2.054725 8.057735 4.143421 16 6 0 1.276309 7.346442 3.231451 17 6 0 0.556287 8.057459 2.289040 18 6 0 0.540340 9.448901 2.264289 19 6 0 1.343775 10.158572 3.141662 20 6 0 2.091779 9.443505 4.033641 21 6 0 2.580962 7.822246 6.499323 22 6 0 2.227442 7.106036 7.620354 23 6 0 1.797217 5.503446 9.373217 24 6 0 1.660094 6.849270 9.749258 25 6 0 1.279787 7.324117 11.084756 26 6 0 1.086498 6.437883 12.147356 27 6 0 0.724831 6.907750 13.396102 28 6 0 0.552452 8.280024 13.595323 29 6 0 0.745379 9.175288 12.538743 30 6 0 1.106478 8.695441 11.294959 31 6 0 0.178053 8.769360 14.883572 32 1 0 5.059823 8.087022 0.492436 33 1 0 4.632973 5.108142 3.356890 34 1 0 1.257843 6.267797 3.199751 35 1 0 -0.142530 9.934043 1.572883 36 1 0 2.587619 8.896363 6.618275 37 1 0 1.651068 4.629207 9.985855 38 1 0 1.220144 5.374664 12.011981 39 1 0 0.576822 6.220017 14.215293 40 1 0 0.611271 10.235027 12.697878 41 1 0 1.257266 9.376953 10.471272 42 1 0 4.710498 8.546184 5.035056 43 1 0 5.017459 6.852197 5.486249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097555 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802507 4.447516 4.551040 0.965040 0.000000 6 N 6.820098 5.201082 5.442402 4.153632 4.669561 7 N 6.482606 5.219692 3.477660 4.011248 4.631931 8 N 5.300233 5.311403 3.620188 2.864829 3.618094 9 N 2.598499 7.661132 4.711920 4.189777 4.256067 10 N 9.320467 14.636256 11.544798 11.680801 11.610013 11 C 7.234263 5.127255 4.677167 4.576486 5.108326 12 C 5.566052 5.288921 4.853441 3.001309 3.659334 13 C 4.244606 5.769448 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407841 1.951935 15 C 4.525941 3.608988 2.354272 2.456200 2.518072 16 C 5.044411 2.343300 3.623751 2.777733 2.479682 17 C 6.334119 1.349196 4.078959 4.160386 3.810282 18 C 7.066173 2.369977 3.618088 5.045523 4.813179 19 C 6.731102 3.630053 2.369978 4.889199 4.850761 20 C 5.542343 4.055062 1.377704 3.755267 3.872343 21 C 2.802119 5.818188 2.842038 2.389656 2.695613 22 C 1.766697 6.674969 4.149598 2.851902 2.985378 23 C 1.676672 8.421579 6.558084 4.406595 4.362184 24 C 2.557422 8.563420 6.027479 4.878976 4.871117 25 C 3.983281 9.791749 7.034749 6.335241 6.302357 26 C 4.662693 10.858526 8.382765 7.271430 7.204843 27 C 6.038253 12.035564 9.398713 8.609342 8.534540 28 C 6.742910 12.248061 9.257797 9.101989 9.044021 29 C 6.300934 11.319593 8.061175 8.380897 8.351022 30 C 4.997654 10.063857 6.858335 7.001795 6.988529 31 C 8.164958 13.557436 10.503129 10.525013 10.459197 32 H 8.267717 5.377583 5.230342 5.589802 6.057716 33 H 5.022000 5.672086 5.466395 2.678214 3.331077 34 H 4.755612 2.554570 4.517278 2.435830 1.978159 35 H 8.062651 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103329 2.176102 3.367520 3.652130 37 H 2.407667 9.193594 7.622200 5.176937 5.088252 38 H 4.369169 10.884770 8.760420 7.109262 7.028659 39 H 6.719698 12.885114 10.419441 9.386715 9.295453 40 H 7.134815 11.680294 8.199588 9.014189 8.996257 41 H 4.954690 9.399869 5.924769 6.578884 6.597037 42 H 4.880713 6.212796 2.330436 3.293185 4.059507 43 H 3.899184 6.636991 3.885086 2.490561 3.439895 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961772 6.874577 6.015459 0.000000 10 N 15.518758 14.279686 13.503656 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781471 14.308882 13 C 3.585227 2.425917 1.439071 4.668408 12.091642 14 C 4.258276 3.350298 2.454870 3.766078 11.340366 15 C 4.259973 3.190858 2.854705 4.638497 12.036746 16 C 4.138706 3.715838 3.435679 5.582429 12.903700 17 C 4.758302 4.280019 4.388511 6.623835 13.701886 18 C 5.457832 4.463516 4.867101 6.864466 13.683734 19 C 5.530368 4.019484 4.467484 6.156778 12.909561 20 C 4.938460 3.329322 3.468720 5.041666 12.103394 21 C 5.697681 4.545096 3.747187 2.370522 9.902164 22 C 6.694361 5.791322 4.835841 1.340661 8.877949 23 C 8.450486 7.932157 6.804229 2.298064 7.752216 24 C 8.842343 7.968568 6.989948 1.332645 6.837374 25 C 10.262441 9.269792 8.351270 2.430962 5.370098 26 C 11.269228 10.438361 9.436126 3.704618 4.818498 27 C 12.583721 11.653964 10.700471 4.843756 3.498982 28 C 12.974710 11.826410 10.995214 5.043823 2.586985 29 C 12.117567 10.814576 10.085958 4.204695 3.500366 30 C 10.749778 9.497695 8.737537 2.823695 4.818168 31 C 14.377153 13.174346 12.375905 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865740 16.320041 33 H 2.146638 3.226606 2.126069 6.599993 14.041985 34 H 3.986619 4.119349 3.586008 5.788203 13.128246 35 H 6.246955 5.343553 5.862461 7.799071 14.376484 36 H 6.182183 4.674795 4.144178 2.545855 9.701794 37 H 9.183064 8.835873 7.652648 3.329589 7.685615 38 H 11.127249 10.504562 9.411454 4.059602 5.615661 39 H 13.387679 12.560085 11.556550 5.802916 3.480617 40 H 12.604454 11.153057 10.533934 4.841951 3.481944 41 H 10.143188 8.746793 8.094945 2.463344 5.634118 42 H 4.202122 2.490420 2.046795 4.746050 11.935384 43 H 4.000006 3.233960 2.078026 4.609262 11.868559 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249277 3.197754 1.546400 0.000000 15 C 3.984047 3.592354 2.540080 1.555157 0.000000 16 C 4.081723 3.709262 3.552287 2.553961 1.394116 17 C 4.485630 4.663093 4.678778 3.815436 2.384124 18 C 4.847801 5.426175 5.058392 4.340417 2.785649 19 C 4.741972 5.335279 4.410791 3.855618 2.433616 20 C 4.282418 4.464681 3.141439 2.575060 1.390604 21 C 5.592756 4.603354 2.497442 1.472522 2.425418 22 C 6.770790 5.501937 3.562967 2.556026 3.608964 23 C 8.786019 7.184748 5.606672 4.706807 5.825930 24 C 8.968064 7.606335 5.666941 4.772798 5.748176 25 C 10.324671 9.031846 6.987473 6.140734 7.022881 26 C 11.442084 10.006119 8.098153 7.267249 8.223403 27 C 12.700816 11.326658 9.333758 8.525220 9.418237 28 C 12.948108 11.755962 9.596192 8.809802 9.573123 29 C 11.978234 10.945871 8.685515 7.912897 8.569991 30 C 10.639248 9.576094 7.346324 6.542739 7.242260 31 C 14.317995 13.163541 10.968463 10.203218 10.926076 32 H 1.077335 3.125969 4.441443 5.199539 4.728760 33 H 3.142880 1.075933 2.840743 3.308822 3.995760 34 H 4.282108 3.495288 3.790393 2.785244 2.174722 35 H 5.598799 6.358745 6.126811 5.422442 3.867315 36 H 5.844247 5.198172 2.903765 2.187073 2.666866 37 H 9.624070 7.911681 6.513325 5.650287 6.786146 38 H 11.426886 9.846733 8.134372 7.308612 8.355216 39 H 13.573561 12.114416 10.208654 9.407717 10.344274 40 H 12.357072 11.479127 9.141028 8.408393 8.944433 41 H 9.923950 9.025101 6.717570 5.936746 6.512908 42 H 3.739528 3.331359 1.083224 2.176254 2.843717 43 H 4.119796 2.786503 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550703 4.677725 4.974500 4.273516 2.991215 22 C 4.497212 5.667528 6.084633 5.491587 4.283302 23 C 6.433449 7.632067 8.226980 7.791539 6.642432 24 C 6.547997 7.637602 8.002292 7.396746 6.291636 25 C 7.853337 8.855838 9.102864 8.433918 7.407386 26 C 8.964088 10.004527 10.345991 9.747423 8.710725 27 C 10.189048 11.167680 11.419665 10.775179 9.795626 28 C 10.430982 11.308474 11.391170 10.650548 9.754434 29 C 9.500118 10.312212 10.280141 9.467315 8.615190 30 C 8.177334 9.045237 9.079714 8.286937 7.365946 31 C 11.789944 12.620305 12.642758 11.881131 11.038018 32 H 4.729233 4.848763 5.041816 5.011860 4.815544 33 H 4.036449 5.143749 6.065115 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892157 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948716 4.855136 4.842916 3.902199 2.688040 37 H 7.290115 8.496612 9.169828 8.804049 7.668151 38 H 8.999376 10.108100 10.586739 10.078870 8.998285 39 H 11.063584 12.066985 12.379560 11.778189 10.786659 40 H 9.919648 10.634319 10.463403 9.584554 8.825385 41 H 7.519198 8.317534 8.238551 7.371675 6.491837 42 H 4.060299 5.003692 5.087461 4.185638 2.943757 43 H 4.395974 5.619329 6.096596 5.470389 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792431 3.598290 2.551850 1.467538 0.000000 26 C 6.004179 4.716135 3.012332 2.499826 1.397100 27 C 7.200493 5.971300 4.393824 3.765317 2.413226 28 C 7.394433 6.315386 5.204325 4.250429 2.783114 29 C 6.455594 5.537948 4.960780 3.745437 2.413816 30 C 5.092613 4.157583 3.789332 2.470633 1.398124 31 C 8.773063 7.727935 6.606958 5.678413 4.211122 32 H 6.503657 7.732525 9.807535 9.938760 11.272442 33 H 4.631630 5.287276 6.662880 7.261674 8.710587 34 H 3.879965 4.602662 6.243944 6.587561 7.955476 35 H 6.012229 7.084229 9.178127 8.922913 9.965462 36 H 1.080704 2.083065 4.441432 3.854081 4.912416 37 H 4.818310 3.473109 1.077488 2.232654 2.933935 38 H 6.183194 4.826871 2.704195 2.736409 2.159553 39 H 8.131415 6.855858 5.044654 4.638416 3.393148 40 H 6.937095 6.179308 5.903193 4.610612 3.394477 41 H 4.466057 3.771743 4.062182 2.659465 2.142663 42 H 2.683857 3.863076 6.046908 5.865849 7.061310 43 H 2.811375 3.521794 5.224712 5.426339 6.748051 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423532 13.663362 13.857825 12.841818 11.519272 33 H 9.571729 10.922360 11.468958 10.768542 9.397756 34 H 8.950862 10.230309 10.612001 9.794534 8.452737 35 H 11.205049 12.235166 12.155569 11.027882 9.879925 36 H 6.234439 7.305033 7.293900 6.206738 4.909737 37 H 2.874394 4.204696 5.250113 5.291916 4.306343 38 H 1.080104 2.124025 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256096 9.406227 9.520418 8.510186 7.224792 43 H 7.745610 8.999752 9.366540 8.566511 7.241163 31 32 33 34 35 31 C 0.000000 32 H 15.211906 0.000000 33 H 12.888570 4.154640 0.000000 34 H 11.997310 5.009410 3.572254 0.000000 35 H 13.365392 5.625240 7.019789 4.248423 0.000000 36 H 8.610300 6.655279 5.400993 4.512645 5.829792 37 H 6.580143 10.663072 7.284525 6.992196 10.106254 38 H 4.566832 12.441863 9.307472 8.857455 11.472558 39 H 2.665477 14.556779 11.644464 11.036677 13.196287 40 H 2.667042 13.167246 11.389166 10.313650 11.154565 41 H 4.582822 10.756418 8.957264 7.908342 9.025027 42 H 10.843714 4.579111 3.826538 4.525508 6.120839 43 H 10.742675 5.144391 2.779159 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585166 2.201497 0.000000 39 H 8.301856 4.644656 2.446031 0.000000 40 H 6.531427 6.313594 4.946141 4.292323 0.000000 41 H 4.104436 4.788717 4.288762 4.944385 2.472119 42 H 2.671296 7.015215 8.421318 10.333203 8.852948 43 H 3.371086 6.043238 7.693366 9.814027 9.103056 41 42 43 41 H 0.000000 42 H 6.493645 0.000000 43 H 6.735273 1.779717 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): 0.3356622 0.0584122 0.0556086 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 2821.9890497199 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 = 2821.9538595982 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= -0.000068 0.000038 -0.000020 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2159. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 1746 1248. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2159. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2697 1702. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.74D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001232 -0.000000269 -0.000000569 2 9 -0.000001744 0.000002884 0.000000625 3 9 0.000001061 0.000000009 0.000000413 4 8 -0.000001638 0.000000083 -0.000000592 5 1 -0.000001759 0.000000689 -0.000000354 6 7 -0.000002490 -0.000000417 -0.000001130 7 7 -0.000000871 -0.000000653 -0.000000617 8 7 -0.000001233 -0.000000766 -0.000000806 9 7 0.000000599 -0.000000302 0.000000115 10 7 0.000003632 -0.000000760 0.000001052 11 6 -0.000001549 -0.000000435 -0.000000805 12 6 -0.000002148 -0.000000647 -0.000001143 13 6 -0.000000642 -0.000000957 -0.000000694 14 6 -0.000000698 -0.000000034 -0.000000334 15 6 -0.000000481 0.000000697 0.000000168 16 6 -0.000001194 0.000001497 0.000000223 17 6 -0.000001045 0.000002184 0.000000578 18 6 -0.000000157 0.000002189 0.000000918 19 6 0.000000553 0.000001567 0.000000846 20 6 0.000000337 0.000000685 0.000000488 21 6 0.000000030 -0.000000154 -0.000000033 22 6 -0.000000105 -0.000000226 -0.000000114 23 6 -0.000000582 -0.000000373 -0.000000435 24 6 0.000000365 -0.000000367 -0.000000064 25 6 0.000001021 -0.000000467 0.000000181 26 6 0.000000767 -0.000000606 0.000000022 27 6 0.000001420 -0.000000699 0.000000248 28 6 0.000002382 -0.000000617 0.000000654 29 6 0.000002680 -0.000000472 0.000000797 30 6 0.000001995 -0.000000406 0.000000577 31 6 0.000003078 -0.000000698 0.000000874 32 1 -0.000001542 -0.000000279 -0.000000713 33 1 -0.000002628 -0.000000713 -0.000001332 34 1 -0.000001927 0.000001506 -0.000000063 35 1 -0.000000025 0.000002812 0.000001258 36 1 0.000000751 -0.000000211 0.000000199 37 1 -0.000001019 -0.000000428 -0.000000608 38 1 0.000000026 -0.000000646 -0.000000264 39 1 0.000001225 -0.000000788 0.000000116 40 1 0.000003397 -0.000000430 0.000001110 41 1 0.000002201 -0.000000299 0.000000715 42 1 0.000000080 -0.000001189 -0.000000501 43 1 -0.000000890 -0.000001495 -0.000001005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003632 RMS 0.000001161 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 0.000000020 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= 3.59D-11 DEPred=-1.05D-11 R=-3.41D+00 Trust test=-3.41D+00 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00089 0.00346 0.00512 0.00618 0.00961 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01973 0.02088 0.02119 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02326 0.02383 0.02478 0.02504 0.02517 Eigenvalues --- 0.02724 0.02939 0.03939 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07141 0.07338 Eigenvalues --- 0.07947 0.08365 0.09125 0.11870 0.12707 Eigenvalues --- 0.14211 0.15808 0.15870 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16099 Eigenvalues --- 0.16142 0.16756 0.20178 0.21427 0.22088 Eigenvalues --- 0.22718 0.23006 0.23188 0.23739 0.23818 Eigenvalues --- 0.24025 0.24399 0.24804 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33117 0.34248 0.34730 Eigenvalues --- 0.34949 0.35365 0.35519 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38014 0.40979 Eigenvalues --- 0.41089 0.41391 0.42084 0.42497 0.42970 Eigenvalues --- 0.44026 0.45216 0.45580 0.46210 0.46382 Eigenvalues --- 0.46631 0.47178 0.47474 0.47844 0.49753 Eigenvalues --- 0.50297 0.52079 0.52447 0.52611 0.53458 Eigenvalues --- 0.53977 0.54752 0.55082 0.57035 0.57640 Eigenvalues --- 0.60902 0.67164 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-9.60436229D-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: 0.47044 0.52956 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.33857 -0.00000 -0.00000 0.00000 -0.00000 3.33857 R2 3.16845 -0.00000 0.00000 -0.00000 0.00000 3.16845 R3 2.54961 0.00000 -0.00000 -0.00000 -0.00000 2.54961 R4 2.60348 0.00000 0.00000 -0.00000 0.00000 2.60348 R5 1.82366 -0.00000 -0.00000 0.00000 -0.00000 1.82366 R6 2.66043 0.00000 -0.00000 -0.00000 -0.00000 2.66043 R7 2.56481 -0.00000 0.00000 -0.00000 0.00000 2.56481 R8 2.49036 -0.00000 -0.00000 -0.00000 -0.00000 2.49036 R9 2.55377 -0.00000 -0.00000 0.00000 -0.00000 2.55377 R10 2.48893 -0.00000 -0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 0.00000 0.00000 0.00000 0.00000 2.53972 R12 2.71945 -0.00000 -0.00000 0.00000 -0.00000 2.71945 R13 2.53348 -0.00000 -0.00000 0.00000 -0.00000 2.53348 R14 2.51833 -0.00000 0.00000 -0.00000 0.00000 2.51833 R15 2.19015 -0.00000 0.00000 -0.00000 0.00000 2.19015 R16 2.03587 -0.00000 -0.00000 -0.00000 -0.00000 2.03587 R17 2.03322 -0.00000 0.00000 -0.00000 0.00000 2.03322 R18 2.92227 0.00000 -0.00000 0.00000 -0.00000 2.92227 R19 2.04700 -0.00000 -0.00000 0.00000 -0.00000 2.04700 R20 2.05588 0.00000 -0.00000 0.00000 -0.00000 2.05588 R21 2.93882 -0.00000 -0.00000 0.00000 -0.00000 2.93882 R22 2.78266 0.00000 0.00000 0.00000 0.00000 2.78266 R23 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R24 2.62786 0.00000 0.00000 0.00000 0.00000 2.62786 R25 2.61310 0.00000 -0.00000 -0.00000 -0.00000 2.61310 R26 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R27 2.63003 0.00000 0.00000 0.00000 0.00000 2.63003 R28 2.61775 0.00000 0.00000 0.00000 0.00000 2.61775 R29 2.05252 -0.00000 -0.00000 0.00000 -0.00000 2.05252 R30 2.58171 0.00000 0.00000 0.00000 0.00000 2.58171 R31 2.60113 -0.00000 0.00000 0.00000 0.00000 2.60113 R32 2.04223 -0.00000 -0.00000 0.00000 0.00000 2.04223 R33 2.65333 0.00000 0.00000 -0.00000 0.00000 2.65333 R34 2.03616 -0.00000 -0.00000 -0.00000 -0.00000 2.03616 R35 2.77325 0.00000 0.00000 -0.00000 0.00000 2.77325 R36 2.64014 0.00000 0.00000 -0.00000 0.00000 2.64014 R37 2.64207 0.00000 0.00000 -0.00000 0.00000 2.64207 R38 2.61230 0.00000 -0.00000 0.00000 -0.00000 2.61230 R39 2.04110 -0.00000 -0.00000 -0.00000 -0.00000 2.04110 R40 2.64058 0.00000 -0.00000 0.00000 -0.00000 2.64058 R41 2.04052 -0.00000 -0.00000 0.00000 -0.00000 2.04052 R42 2.64229 0.00000 -0.00000 0.00000 0.00000 2.64229 R43 2.69855 0.00000 -0.00000 0.00000 -0.00000 2.69855 R44 2.61004 0.00000 -0.00000 0.00000 -0.00000 2.61004 R45 2.04086 0.00000 -0.00000 0.00000 -0.00000 2.04086 R46 2.04025 -0.00000 -0.00000 -0.00000 -0.00000 2.04025 A1 1.55281 -0.00000 0.00000 -0.00000 0.00000 1.55281 A2 1.90712 0.00000 0.00000 -0.00000 0.00000 1.90712 A3 1.78887 -0.00000 -0.00000 0.00000 -0.00000 1.78887 A4 1.78510 0.00000 0.00000 -0.00000 0.00000 1.78510 A5 1.91589 -0.00000 -0.00000 0.00000 -0.00000 1.91589 A6 2.10724 -0.00000 -0.00000 0.00000 -0.00000 2.10724 A7 2.25339 0.00000 0.00000 0.00000 0.00000 2.25339 A8 1.95723 -0.00000 0.00000 0.00000 0.00000 1.95723 A9 2.01034 -0.00000 -0.00000 0.00000 -0.00000 2.01034 A10 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 -0.00000 -0.00000 -0.00000 -0.00000 2.12192 A12 1.92446 0.00000 0.00000 -0.00000 0.00000 1.92446 A13 2.21970 -0.00000 -0.00000 0.00000 -0.00000 2.21970 A14 2.13902 -0.00000 0.00000 -0.00000 0.00000 2.13902 A15 1.92989 0.00000 -0.00000 -0.00000 -0.00000 1.92989 A16 1.87877 -0.00000 0.00000 0.00000 0.00000 1.87877 A17 1.91740 0.00000 0.00000 0.00000 0.00000 1.91740 A18 1.92798 -0.00000 0.00000 -0.00000 0.00000 1.92798 A19 1.88826 -0.00000 -0.00000 0.00000 -0.00000 1.88826 A20 1.92181 -0.00000 -0.00000 0.00000 -0.00000 1.92181 A21 1.83125 0.00000 -0.00000 0.00000 -0.00000 1.83125 A22 1.95281 -0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.07767 D59 3.13592 0.00000 0.00000 0.00000 0.00000 3.13592 D60 -0.05089 0.00000 -0.00000 0.00000 -0.00000 -0.05089 D61 0.05206 -0.00000 -0.00000 0.00000 -0.00000 0.05206 D62 -3.13475 -0.00000 -0.00000 0.00000 -0.00000 -3.13475 D63 -3.10158 -0.00000 -0.00000 -0.00000 -0.00000 -3.10158 D64 0.08206 -0.00000 0.00000 -0.00000 0.00000 0.08206 D65 0.08592 -0.00000 0.00000 -0.00000 0.00000 0.08592 D66 -3.01363 0.00000 0.00000 -0.00000 0.00000 -3.01363 D67 -0.03782 -0.00000 -0.00000 0.00000 -0.00000 -0.03782 D68 3.05958 -0.00000 -0.00000 0.00000 -0.00000 3.05958 D69 3.05048 0.00000 -0.00000 0.00000 -0.00000 3.05048 D70 -0.04363 0.00000 -0.00000 -0.00000 -0.00000 -0.04363 D71 0.08517 -0.00000 0.00000 -0.00000 0.00000 0.08518 D72 -3.11610 0.00000 0.00000 -0.00000 0.00000 -3.11610 D73 -3.06508 -0.00000 0.00000 -0.00000 0.00000 -3.06508 D74 0.01683 -0.00000 0.00000 -0.00000 0.00000 0.01683 D75 0.00174 -0.00000 -0.00000 -0.00000 -0.00000 0.00174 D76 3.13365 -0.00000 0.00000 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0.00000 -0.00000 0.00000 -0.00380 D95 -0.00096 0.00000 0.00000 -0.00000 0.00000 -0.00096 D96 3.14090 0.00000 -0.00000 -0.00000 -0.00000 3.14090 D97 3.13939 0.00000 0.00000 -0.00000 0.00000 3.13939 D98 -0.00194 0.00000 0.00000 -0.00000 0.00000 -0.00193 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D103 0.00035 -0.00000 -0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 0.00000 -0.00000 0.00000 -0.00000 3.14051 D105 -3.14053 -0.00000 -0.00000 -0.00000 -0.00000 -3.14053 D106 -0.00037 0.00000 -0.00000 0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-9.601144D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232988 5.345030 7.761932 2 9 0 -0.190507 7.364957 1.404118 3 9 0 2.984921 10.101591 4.850508 4 8 0 2.750453 5.900376 5.089308 5 1 0 1.807514 5.708604 5.015877 6 7 0 4.881589 6.221706 1.538580 7 7 0 4.823725 8.230828 2.567277 8 7 0 4.701906 7.230225 3.467404 9 7 0 1.897488 7.717778 8.766771 10 7 0 -0.126121 9.166919 15.928871 11 6 0 4.932426 7.573718 1.431011 12 6 0 4.726899 6.044479 2.835256 13 6 0 4.432866 7.515266 4.852069 14 6 0 2.936210 7.293472 5.171724 15 6 0 2.054724 8.057731 4.143423 16 6 0 1.276309 7.346433 3.231457 17 6 0 0.556280 8.057445 2.289046 18 6 0 0.540327 9.448888 2.264294 19 6 0 1.343761 10.158564 3.141664 20 6 0 2.091771 9.443500 4.033641 21 6 0 2.580967 7.822247 6.499323 22 6 0 2.227450 7.106035 7.620355 23 6 0 1.797229 5.503446 9.373219 24 6 0 1.660100 6.849269 9.749259 25 6 0 1.279789 7.324117 11.084756 26 6 0 1.086457 6.437881 12.147346 27 6 0 0.724787 6.907748 13.396091 28 6 0 0.552448 8.280026 13.595321 29 6 0 0.745418 9.175293 12.538751 30 6 0 1.106519 8.695444 11.294968 31 6 0 0.178045 8.769363 14.883568 32 1 0 5.059810 8.087032 0.492431 33 1 0 4.632986 5.108150 3.356888 34 1 0 1.257847 6.267788 3.199757 35 1 0 -0.142547 9.934025 1.572890 36 1 0 2.587619 8.896363 6.618275 37 1 0 1.651087 4.629205 9.985857 38 1 0 1.220070 5.374658 12.011964 39 1 0 0.576745 6.220012 14.215273 40 1 0 0.611340 10.235034 12.697892 41 1 0 1.257340 9.376959 10.471289 42 1 0 4.710497 8.546193 5.035052 43 1 0 5.017467 6.852207 5.486244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097551 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802505 4.447515 4.551040 0.965040 0.000000 6 N 6.820099 5.201082 5.442400 4.153633 4.669561 7 N 6.482607 5.219692 3.477657 4.011247 4.631931 8 N 5.300235 5.311403 3.620187 2.864829 3.618095 9 N 2.598499 7.661127 4.711920 4.189777 4.256064 10 N 9.320468 14.636245 11.544796 11.680800 11.610010 11 C 7.234264 5.127255 4.677165 4.576486 5.108326 12 C 5.566054 5.288922 4.853440 3.001309 3.659335 13 C 4.244608 5.769448 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407840 1.951935 15 C 4.525940 3.608988 2.354272 2.456200 2.518072 16 C 5.044409 2.343300 3.623751 2.777732 2.479681 17 C 6.334116 1.349196 4.078959 4.160386 3.810282 18 C 7.066171 2.369977 3.618088 5.045523 4.813179 19 C 6.731100 3.630053 2.369978 4.889199 4.850761 20 C 5.542342 4.055062 1.377705 3.755267 3.872343 21 C 2.802119 5.818187 2.842038 2.389656 2.695613 22 C 1.766696 6.674965 4.149599 2.851902 2.985376 23 C 1.676672 8.421573 6.558084 4.406595 4.362182 24 C 2.557422 8.563413 6.027479 4.878976 4.871114 25 C 3.983282 9.791741 7.034749 6.335241 6.302354 26 C 4.662694 10.858502 8.382767 7.271430 7.204833 27 C 6.038254 12.035540 9.398714 8.609341 8.534532 28 C 6.742911 12.248051 9.257796 9.101989 9.044018 29 C 6.300935 11.319599 8.061172 8.380897 8.351025 30 C 4.997655 10.063865 6.858331 7.001795 6.988533 31 C 8.164959 13.557425 10.503128 10.525013 10.459194 32 H 8.267717 5.377583 5.230339 5.589801 6.057715 33 H 5.022003 5.672087 5.466395 2.678215 3.331079 34 H 4.755609 2.554570 4.517278 2.435830 1.978158 35 H 8.062648 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103329 2.176103 3.367520 3.652130 37 H 2.407666 9.193588 7.622200 5.176936 5.088249 38 H 4.369171 10.884733 8.760425 7.109262 7.028644 39 H 6.719699 12.885080 10.419443 9.386715 9.295441 40 H 7.134815 11.680310 8.199582 9.014190 8.996264 41 H 4.954690 9.399894 5.924762 6.578885 6.597048 42 H 4.880714 6.212797 2.330436 3.293185 4.059507 43 H 3.899187 6.636991 3.885086 2.490561 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961773 6.874577 6.015460 0.000000 10 N 15.518759 14.279686 13.503658 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781472 14.308885 13 C 3.585227 2.425917 1.439071 4.668410 12.091645 14 C 4.258276 3.350297 2.454870 3.766078 11.340365 15 C 4.259972 3.190857 2.854705 4.638495 12.036742 16 C 4.138706 3.715838 3.435679 5.582425 12.903693 17 C 4.758302 4.280018 4.388512 6.623831 13.701876 18 C 5.457831 4.463515 4.867101 6.864461 13.683724 19 C 5.530367 4.019482 4.467484 6.156775 12.909553 20 C 4.938458 3.329320 3.468720 5.041665 12.103389 21 C 5.697680 4.545095 3.747187 2.370522 9.902163 22 C 6.694362 5.791321 4.835842 1.340661 8.877948 23 C 8.450487 7.932158 6.804232 2.298064 7.752218 24 C 8.842345 7.968569 6.989951 1.332645 6.837375 25 C 10.262443 9.269793 8.351273 2.430962 5.370098 26 C 11.269236 10.438370 9.436137 3.704618 4.818498 27 C 12.583728 11.653971 10.700481 4.843757 3.498982 28 C 12.974711 11.826410 10.995216 5.043823 2.586985 29 C 12.117563 10.814569 10.085952 4.204693 3.500366 30 C 10.749773 9.497688 8.737530 2.823693 4.818168 31 C 14.377155 13.174346 12.375907 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865739 16.320040 33 H 2.146638 3.226606 2.126069 6.599996 14.041989 34 H 3.986620 4.119349 3.586009 5.788200 13.128239 35 H 6.246954 5.343552 5.862461 7.799066 14.376471 36 H 6.182183 4.674793 4.144178 2.545855 9.701793 37 H 9.183065 8.835873 7.652649 3.329590 7.685618 38 H 11.127263 10.504578 9.411473 4.059604 5.615660 39 H 13.387690 12.560097 11.556565 5.802917 3.480617 40 H 12.604446 11.153044 10.533922 4.841949 3.481945 41 H 10.143179 8.746778 8.094931 2.463341 5.634118 42 H 4.202122 2.490420 2.046795 4.746052 11.935386 43 H 4.000006 3.233961 2.078026 4.609266 11.868565 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249276 3.197754 1.546399 0.000000 15 C 3.984046 3.592354 2.540080 1.555157 0.000000 16 C 4.081722 3.709263 3.552287 2.553961 1.394116 17 C 4.485629 4.663093 4.678778 3.815436 2.384124 18 C 4.847799 5.426175 5.058392 4.340417 2.785649 19 C 4.741970 5.335279 4.410792 3.855618 2.433616 20 C 4.282416 4.464680 3.141439 2.575060 1.390604 21 C 5.592755 4.603355 2.497442 1.472522 2.425417 22 C 6.770790 5.501938 3.562968 2.556026 3.608963 23 C 8.786020 7.184751 5.606675 4.706807 5.825928 24 C 8.968065 7.606338 5.666944 4.772798 5.748173 25 C 10.324672 9.031849 6.987476 6.140734 7.022878 26 C 11.442091 10.006129 8.098166 7.267251 8.223396 27 C 12.700822 11.326667 9.333769 8.525221 9.418230 28 C 12.948108 11.755965 9.596195 8.809801 9.573119 29 C 11.978229 10.945867 8.685508 7.912895 8.569991 30 C 10.639242 9.576090 7.346316 6.542738 7.242262 31 C 14.317995 13.163544 10.968466 10.203218 10.926072 32 H 1.077335 3.125969 4.441443 5.199538 4.728758 33 H 3.142880 1.075933 2.840743 3.308823 3.995761 34 H 4.282108 3.495289 3.790393 2.785244 2.174722 35 H 5.598798 6.358745 6.126812 5.422442 3.867315 36 H 5.844246 5.198172 2.903765 2.187073 2.666865 37 H 9.624071 7.911683 6.513327 5.650287 6.786144 38 H 11.426899 9.846750 8.134394 7.308616 8.355205 39 H 13.573571 12.114429 10.208671 9.407719 10.344264 40 H 12.357062 11.479119 9.141015 8.408390 8.944436 41 H 9.923938 9.025091 6.717552 5.936743 6.512915 42 H 3.739528 3.331358 1.083224 2.176254 2.843717 43 H 4.119797 2.786502 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550702 4.677724 4.974499 4.273515 2.991215 22 C 4.497210 5.667526 6.084631 5.491585 4.283301 23 C 6.433445 7.632062 8.226975 7.791536 6.642430 24 C 6.547993 7.637596 8.002287 7.396743 6.291634 25 C 7.853332 8.855831 9.102857 8.433913 7.407383 26 C 8.964073 10.004507 10.345972 9.747410 8.710719 27 C 10.189034 11.167660 11.419646 10.775166 9.795619 28 C 10.430976 11.308466 11.391161 10.650541 9.754430 29 C 9.500121 10.312216 10.280145 9.467316 8.615190 30 C 8.177339 9.045244 9.079720 8.286939 7.365947 31 C 11.789937 12.620296 12.642748 11.881123 11.038013 32 H 4.729232 4.848761 5.041814 5.011857 4.815541 33 H 4.036450 5.143750 6.065116 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948716 4.855135 4.842916 3.902199 2.688039 37 H 7.290111 8.496607 9.169823 8.804046 7.668149 38 H 8.999354 10.108071 10.586711 10.078853 8.998276 39 H 11.063564 12.066958 12.379534 11.778171 10.786650 40 H 9.919658 10.634331 10.463414 9.584560 8.825387 41 H 7.519213 8.317553 8.238570 7.371687 6.491842 42 H 4.060299 5.003693 5.087463 4.185639 2.943758 43 H 4.395974 5.619329 6.096596 5.470390 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792430 3.598290 2.551851 1.467538 0.000000 26 C 6.004181 4.716136 3.012332 2.499826 1.397100 27 C 7.200494 5.971301 4.393825 3.765318 2.413226 28 C 7.394432 6.315386 5.204327 4.250429 2.783114 29 C 6.455591 5.537947 4.960782 3.745437 2.413816 30 C 5.092610 4.157581 3.789334 2.470634 1.398124 31 C 8.773062 7.727935 6.606960 5.678414 4.211122 32 H 6.503655 7.732524 9.807536 9.938760 11.272442 33 H 4.631631 5.287278 6.662884 7.261677 8.710591 34 H 3.879964 4.602660 6.243940 6.587556 7.955471 35 H 6.012228 7.084226 9.178121 8.922907 9.965454 36 H 1.080704 2.083065 4.441432 3.854082 4.912416 37 H 4.818310 3.473108 1.077488 2.232654 2.933937 38 H 6.183198 4.826874 2.704195 2.736410 2.159553 39 H 8.131417 6.855859 5.044654 4.638417 3.393148 40 H 6.937091 6.179306 5.903195 4.610612 3.394477 41 H 4.466053 3.771741 4.062184 2.659465 2.142663 42 H 2.683857 3.863078 6.046911 5.865852 7.061313 43 H 2.811376 3.521797 5.224716 5.426344 6.748056 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423538 13.663366 13.857824 12.841812 11.519266 33 H 9.571740 10.922371 11.468962 10.768540 9.397753 34 H 8.950847 10.230295 10.611995 9.794538 8.452742 35 H 11.205026 12.235143 12.155558 11.027886 9.879932 36 H 6.234441 7.305034 7.293899 6.206734 4.909734 37 H 2.874395 4.204698 5.250117 5.291920 4.306347 38 H 1.080104 2.124024 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256111 9.406240 9.520421 8.510177 7.224782 43 H 7.745630 8.999770 9.366545 8.566503 7.241153 31 32 33 34 35 31 C 0.000000 32 H 15.211905 0.000000 33 H 12.888574 4.154640 0.000000 34 H 11.997304 5.009410 3.572256 0.000000 35 H 13.365380 5.625238 7.019790 4.248423 0.000000 36 H 8.610299 6.655277 5.400994 4.512645 5.829791 37 H 6.580147 10.663072 7.284528 6.992192 10.106249 38 H 4.566832 12.441874 9.307490 8.857432 11.472525 39 H 2.665477 14.556787 11.644478 11.036656 13.196255 40 H 2.667042 13.167236 11.389159 10.313660 11.154579 41 H 4.582822 10.756407 8.957255 7.908357 9.025050 42 H 10.843716 4.579111 3.826537 4.525509 6.120840 43 H 10.742680 5.144391 2.779158 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585171 2.201495 0.000000 39 H 8.301859 4.644657 2.446030 0.000000 40 H 6.531422 6.313598 4.946141 4.292323 0.000000 41 H 4.104428 4.788720 4.288762 4.944385 2.472119 42 H 2.671296 7.015216 8.421343 10.333222 8.852931 43 H 3.371087 6.043241 7.693399 9.814053 9.103040 41 42 43 41 H 0.000000 42 H 6.493622 0.000000 43 H 6.735250 1.779717 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): 0.3356620 0.0584122 0.0556087 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 2821.9891809943 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 = 2821.9539908709 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 621. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 2852 2705. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 1689 218. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.50D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001203 -0.000000258 -0.000000588 2 9 -0.000001741 0.000002891 0.000000626 3 9 0.000001006 -0.000000039 0.000000366 4 8 -0.000001621 0.000000069 -0.000000590 5 1 -0.000001761 0.000000704 -0.000000363 6 7 -0.000002440 -0.000000429 -0.000001124 7 7 -0.000000843 -0.000000636 -0.000000615 8 7 -0.000001229 -0.000000792 -0.000000824 9 7 0.000000624 -0.000000287 0.000000112 10 7 0.000003632 -0.000000756 0.000001068 11 6 -0.000001598 -0.000000425 -0.000000805 12 6 -0.000002182 -0.000000648 -0.000001128 13 6 -0.000000642 -0.000000955 -0.000000671 14 6 -0.000000693 -0.000000082 -0.000000292 15 6 -0.000000505 0.000000792 0.000000138 16 6 -0.000001229 0.000001486 0.000000191 17 6 -0.000001036 0.000002174 0.000000584 18 6 -0.000000141 0.000002212 0.000000933 19 6 0.000000589 0.000001438 0.000000899 20 6 0.000000381 0.000000789 0.000000493 21 6 0.000000033 -0.000000164 -0.000000060 22 6 -0.000000104 -0.000000215 -0.000000148 23 6 -0.000000639 -0.000000372 -0.000000403 24 6 0.000000342 -0.000000382 -0.000000030 25 6 0.000001040 -0.000000468 0.000000189 26 6 0.000000776 -0.000000603 0.000000032 27 6 0.000001442 -0.000000661 0.000000252 28 6 0.000002382 -0.000000611 0.000000645 29 6 0.000002649 -0.000000495 0.000000821 30 6 0.000001979 -0.000000401 0.000000590 31 6 0.000003086 -0.000000713 0.000000826 32 1 -0.000001537 -0.000000279 -0.000000716 33 1 -0.000002634 -0.000000712 -0.000001333 34 1 -0.000001929 0.000001505 -0.000000066 35 1 -0.000000035 0.000002820 0.000001245 36 1 0.000000761 -0.000000202 0.000000201 37 1 -0.000001023 -0.000000437 -0.000000585 38 1 0.000000051 -0.000000659 -0.000000277 39 1 0.000001237 -0.000000788 0.000000118 40 1 0.000003386 -0.000000440 0.000001103 41 1 0.000002185 -0.000000298 0.000000703 42 1 0.000000075 -0.000001181 -0.000000501 43 1 -0.000000891 -0.000001491 -0.000001012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003632 RMS 0.000001160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000036 RMS 0.000000008 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= 2.50D-11 DEPred=-9.60D-12 R=-2.61D+00 Trust test=-2.61D+00 RLast= 7.84D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00089 0.00346 0.00512 0.00618 0.00961 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01973 0.02088 0.02119 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02326 0.02383 0.02478 0.02504 0.02517 Eigenvalues --- 0.02724 0.02939 0.03939 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07141 0.07338 Eigenvalues --- 0.07947 0.08365 0.09125 0.11870 0.12707 Eigenvalues --- 0.14211 0.15808 0.15870 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16099 Eigenvalues --- 0.16142 0.16756 0.20178 0.21427 0.22088 Eigenvalues --- 0.22718 0.23006 0.23188 0.23739 0.23818 Eigenvalues --- 0.24025 0.24399 0.24804 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33117 0.34248 0.34730 Eigenvalues --- 0.34949 0.35365 0.35519 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38014 0.40979 Eigenvalues --- 0.41089 0.41391 0.42084 0.42497 0.42970 Eigenvalues --- 0.44026 0.45216 0.45580 0.46210 0.46382 Eigenvalues --- 0.46631 0.47178 0.47474 0.47844 0.49753 Eigenvalues --- 0.50297 0.52079 0.52447 0.52611 0.53458 Eigenvalues --- 0.53977 0.54752 0.55082 0.57035 0.57640 Eigenvalues --- 0.60902 0.67164 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-1.12644255D-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= 8.93653451D-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 3.33857 0.00000 0.00000 0.00000 0.00000 3.33857 R2 3.16845 0.00000 0.00000 0.00000 0.00000 3.16845 R3 2.54961 0.00000 0.00000 0.00000 0.00000 2.54961 R4 2.60348 -0.00000 0.00000 -0.00000 -0.00000 2.60348 R5 1.82366 -0.00000 0.00000 0.00000 0.00000 1.82366 R6 2.66043 0.00000 0.00000 0.00000 0.00000 2.66043 R7 2.56481 0.00000 0.00000 -0.00000 -0.00000 2.56481 R8 2.49036 -0.00000 0.00000 0.00000 0.00000 2.49036 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48893 0.00000 0.00000 0.00000 0.00000 2.48893 R11 2.53972 0.00000 0.00000 -0.00000 -0.00000 2.53972 R12 2.71945 0.00000 0.00000 0.00000 0.00000 2.71945 R13 2.53348 0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.51833 0.00000 0.00000 -0.00000 -0.00000 2.51833 R15 2.19015 0.00000 0.00000 0.00000 0.00000 2.19015 R16 2.03587 0.00000 0.00000 0.00000 0.00000 2.03587 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92227 -0.00000 0.00000 0.00000 0.00000 2.92227 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05588 -0.00000 0.00000 0.00000 0.00000 2.05588 R21 2.93882 0.00000 0.00000 0.00000 0.00000 2.93882 R22 2.78266 0.00000 0.00000 -0.00000 -0.00000 2.78266 R23 2.63450 0.00000 0.00000 -0.00000 -0.00000 2.63450 R24 2.62786 -0.00000 0.00000 -0.00000 -0.00000 2.62786 R25 2.61310 -0.00000 0.00000 0.00000 0.00000 2.61310 R26 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R27 2.63003 0.00000 0.00000 -0.00000 -0.00000 2.63003 R28 2.61775 0.00000 0.00000 0.00000 0.00000 2.61775 R29 2.05252 0.00000 0.00000 0.00000 0.00000 2.05252 R30 2.58171 -0.00000 0.00000 -0.00000 -0.00000 2.58171 R31 2.60113 -0.00000 0.00000 -0.00000 -0.00000 2.60113 R32 2.04223 -0.00000 0.00000 -0.00000 -0.00000 2.04223 R33 2.65333 0.00000 0.00000 -0.00000 -0.00000 2.65333 R34 2.03616 0.00000 0.00000 0.00000 0.00000 2.03616 R35 2.77325 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2.25339 A8 1.95723 0.00000 0.00000 -0.00000 -0.00000 1.95723 A9 2.01034 0.00000 0.00000 0.00000 0.00000 2.01034 A10 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A11 2.12192 0.00000 0.00000 -0.00000 -0.00000 2.12192 A12 1.92446 0.00000 0.00000 -0.00000 -0.00000 1.92446 A13 2.21970 0.00000 0.00000 0.00000 0.00000 2.21970 A14 2.13902 -0.00000 0.00000 -0.00000 -0.00000 2.13902 A15 1.92989 -0.00000 0.00000 0.00000 0.00000 1.92989 A16 1.87877 0.00000 0.00000 -0.00000 -0.00000 1.87877 A17 1.91740 -0.00000 0.00000 0.00000 0.00000 1.91740 A18 1.92798 0.00000 0.00000 -0.00000 -0.00000 1.92798 A19 1.88826 -0.00000 0.00000 0.00000 0.00000 1.88826 A20 1.92181 0.00000 0.00000 0.00000 0.00000 1.92181 A21 1.83125 -0.00000 0.00000 0.00000 0.00000 1.83125 A22 1.95281 0.00000 0.00000 0.00000 0.00000 1.95281 A23 1.95658 -0.00000 0.00000 -0.00000 -0.00000 1.95658 A24 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A25 1.94803 0.00000 0.00000 -0.00000 -0.00000 1.94803 A26 1.85764 -0.00000 0.00000 0.00000 0.00000 1.85764 A27 2.09242 0.00000 0.00000 -0.00000 -0.00000 2.09242 A28 2.12566 -0.00000 0.00000 -0.00000 -0.00000 2.12566 A29 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 A30 2.06487 -0.00000 0.00000 0.00000 0.00000 2.06487 A31 2.13967 0.00000 0.00000 -0.00000 -0.00000 2.13967 A32 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A33 2.06157 0.00000 0.00000 0.00000 0.00000 2.06157 A34 2.08879 0.00000 0.00000 0.00000 0.00000 2.08879 A35 2.13195 -0.00000 0.00000 -0.00000 -0.00000 2.13195 A36 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A37 2.05453 0.00000 0.00000 0.00000 0.00000 2.05453 A38 2.14004 0.00000 0.00000 0.00000 0.00000 2.14004 A39 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 A40 2.03362 -0.00000 0.00000 0.00000 0.00000 2.03362 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.16342 -0.00000 0.00000 -0.00000 -0.00000 2.16342 A43 2.22609 -0.00000 0.00000 -0.00000 -0.00000 2.22609 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01429 0.00000 0.00000 -0.00000 -0.00000 2.01429 A46 1.96825 -0.00000 0.00000 0.00000 0.00000 1.96825 A47 2.19335 -0.00000 0.00000 -0.00000 -0.00000 2.19335 A48 2.12024 0.00000 0.00000 -0.00000 -0.00000 2.12024 A49 1.95338 -0.00000 0.00000 -0.00000 -0.00000 1.95338 A50 2.10018 -0.00000 0.00000 0.00000 0.00000 2.10018 A51 2.22961 0.00000 0.00000 -0.00000 -0.00000 2.22961 A52 1.99306 -0.00000 0.00000 0.00000 0.00000 1.99306 A53 2.10157 0.00000 0.00000 0.00000 0.00000 2.10157 A54 2.18851 -0.00000 0.00000 -0.00000 -0.00000 2.18851 A55 2.12087 0.00000 0.00000 -0.00000 -0.00000 2.12087 A56 2.07865 0.00000 0.00000 0.00000 0.00000 2.07865 A57 2.08366 -0.00000 0.00000 0.00000 0.00000 2.08366 A58 2.10324 -0.00000 0.00000 -0.00000 -0.00000 2.10324 A59 2.10828 0.00000 0.00000 -0.00000 -0.00000 2.10828 A60 2.07165 0.00000 0.00000 0.00000 0.00000 2.07166 A61 2.08848 0.00000 0.00000 -0.00000 -0.00000 2.08848 A62 2.09983 -0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09488 0.00000 0.00000 -0.00000 -0.00000 2.09488 A64 2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A65 2.09150 -0.00000 0.00000 -0.00000 -0.00000 2.09150 A66 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A67 2.08761 0.00000 0.00000 -0.00000 -0.00000 2.08761 A68 2.09416 0.00000 0.00000 0.00000 0.00000 2.09416 A69 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A70 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A71 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A73 3.14200 -0.00000 0.00000 0.00000 0.00000 3.14200 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00594 -0.00000 0.00000 -0.00000 -0.00000 -0.00594 D2 3.08046 -0.00000 0.00000 -0.00000 -0.00000 3.08046 D3 0.00231 0.00000 0.00000 -0.00000 -0.00000 0.00231 D4 3.13792 0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.84931 0.00000 0.00000 -0.00000 -0.00000 -2.84931 D6 -0.76889 -0.00000 0.00000 -0.00000 -0.00000 -0.76889 D7 1.31659 0.00000 0.00000 0.00000 0.00000 1.31659 D8 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D9 3.13666 -0.00000 0.00000 -0.00000 -0.00000 3.13666 D10 -0.01124 -0.00000 0.00000 -0.00000 -0.00000 -0.01124 D11 3.13337 -0.00000 0.00000 -0.00000 -0.00000 3.13337 D12 -0.01275 -0.00000 0.00000 0.00000 0.00000 -0.01275 D13 -3.04142 -0.00000 0.00000 -0.00000 -0.00000 -3.04142 D14 0.00595 0.00000 0.00000 -0.00000 -0.00000 0.00595 D15 -3.12773 0.00000 0.00000 0.00000 0.00000 -3.12773 D16 0.01589 0.00000 0.00000 -0.00000 -0.00000 0.01589 D17 -3.12856 0.00000 0.00000 0.00000 0.00000 -3.12856 D18 3.03232 0.00000 0.00000 0.00000 0.00000 3.03233 D19 -0.11212 0.00000 0.00000 0.00000 0.00000 -0.11212 D20 1.76021 0.00000 0.00000 0.00000 0.00000 1.76021 D21 -0.34729 0.00000 0.00000 0.00000 0.00000 -0.34728 D22 -2.43999 -0.00000 0.00000 0.00000 0.00000 -2.43999 D23 -1.24429 0.00000 0.00000 0.00000 0.00000 -1.24429 D24 2.93140 0.00000 0.00000 0.00000 0.00000 2.93140 D25 0.83869 -0.00000 0.00000 0.00000 0.00000 0.83870 D26 0.00804 0.00000 0.00000 0.00000 0.00000 0.00804 D27 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D45 0.10710 0.00000 0.00000 0.00000 0.00000 0.10710 D46 -3.02570 0.00000 0.00000 0.00000 0.00000 -3.02570 D47 -1.94156 0.00000 0.00000 0.00000 0.00000 -1.94156 D48 1.20882 0.00000 0.00000 0.00000 0.00000 1.20882 D49 2.24751 0.00000 0.00000 0.00000 0.00000 2.24751 D50 -0.88530 0.00000 0.00000 0.00000 0.00000 -0.88530 D51 -3.08673 0.00000 0.00000 0.00000 0.00000 -3.08673 D52 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D53 -0.02846 0.00000 0.00000 -0.00000 -0.00000 -0.02846 D54 3.05321 -0.00000 0.00000 -0.00000 -0.00000 3.05321 D55 0.03888 -0.00000 0.00000 -0.00000 -0.00000 0.03888 D56 3.13427 -0.00000 0.00000 -0.00000 -0.00000 3.13427 D57 -3.01772 0.00000 0.00000 -0.00000 -0.00000 -3.01772 D58 0.07767 -0.00000 0.00000 -0.00000 -0.00000 0.07767 D59 3.13592 -0.00000 0.00000 -0.00000 -0.00000 3.13592 D60 -0.05089 0.00000 0.00000 0.00000 0.00000 -0.05089 D61 0.05206 0.00000 0.00000 0.00000 0.00000 0.05206 D62 -3.13475 0.00000 0.00000 0.00000 0.00000 -3.13475 D63 -3.10158 -0.00000 0.00000 -0.00000 -0.00000 -3.10158 D64 0.08206 -0.00000 0.00000 -0.00000 -0.00000 0.08206 D65 0.08592 -0.00000 0.00000 -0.00000 -0.00000 0.08592 D66 -3.01363 -0.00000 0.00000 -0.00000 -0.00000 -3.01363 D67 -0.03782 0.00000 0.00000 0.00000 0.00000 -0.03782 D68 3.05958 0.00000 0.00000 0.00000 0.00000 3.05958 D69 3.05048 -0.00000 0.00000 0.00000 0.00000 3.05048 D70 -0.04363 0.00000 0.00000 0.00000 0.00000 -0.04363 D71 0.08518 0.00000 0.00000 -0.00000 -0.00000 0.08518 D72 -3.11610 0.00000 0.00000 -0.00000 -0.00000 -3.11610 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01683 0.00000 0.00000 -0.00000 -0.00000 0.01683 D75 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00174 D76 3.13365 -0.00000 0.00000 -0.00000 -0.00000 3.13365 D77 -3.13333 0.00000 0.00000 0.00000 0.00000 -3.13332 D78 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D79 -3.08873 0.00000 0.00000 0.00003 0.00003 -3.08870 D80 0.05392 0.00000 0.00000 0.00003 0.00003 0.05394 D81 0.06310 0.00000 0.00000 0.00003 0.00003 0.06313 D82 -3.07744 0.00000 0.00000 0.00003 0.00003 -3.07741 D83 -3.13849 -0.00000 0.00000 -0.00000 -0.00000 -3.13849 D84 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D85 0.00205 -0.00000 0.00000 0.00000 0.00000 0.00205 D86 -3.13503 0.00000 0.00000 0.00000 0.00000 -3.13503 D87 3.13865 -0.00000 0.00000 0.00000 0.00000 3.13865 D88 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D89 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D90 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D91 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D94 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D97 3.13939 -0.00000 0.00000 -0.00000 -0.00000 3.13939 D98 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D106 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.441654D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232978 5.345029 7.761930 2 9 0 -0.190503 7.364969 1.404111 3 9 0 2.984927 10.101590 4.850510 4 8 0 2.750445 5.900376 5.089307 5 1 0 1.807505 5.708607 5.015874 6 7 0 4.881588 6.221700 1.538583 7 7 0 4.823730 8.230821 2.567280 8 7 0 4.701905 7.230219 3.467406 9 7 0 1.897486 7.717778 8.766771 10 7 0 -0.126114 9.166917 15.928874 11 6 0 4.932431 7.573712 1.431014 12 6 0 4.726894 6.044473 2.835258 13 6 0 4.432864 7.515260 4.852071 14 6 0 2.936207 7.293471 5.171723 15 6 0 2.054725 8.057734 4.143422 16 6 0 1.276309 7.346440 3.231453 17 6 0 0.556285 8.057455 2.289042 18 6 0 0.540336 9.448897 2.264291 19 6 0 1.343771 10.158570 3.141663 20 6 0 2.091777 9.443503 4.033641 21 6 0 2.580963 7.822246 6.499323 22 6 0 2.227445 7.106036 7.620355 23 6 0 1.797221 5.503446 9.373218 24 6 0 1.660096 6.849270 9.749258 25 6 0 1.279788 7.324117 11.084756 26 6 0 1.086485 6.437883 12.147354 27 6 0 0.724818 6.907750 13.396099 28 6 0 0.552451 8.280025 13.595322 29 6 0 0.745390 9.175290 12.538745 30 6 0 1.106490 8.695442 11.294962 31 6 0 0.178050 8.769361 14.883571 32 1 0 5.059819 8.087025 0.492434 33 1 0 4.632977 5.108144 3.356889 34 1 0 1.257844 6.267794 3.199753 35 1 0 -0.142535 9.934038 1.572885 36 1 0 2.587619 8.896363 6.618275 37 1 0 1.651074 4.629206 9.985856 38 1 0 1.220122 5.374662 12.011976 39 1 0 0.576799 6.220015 14.215287 40 1 0 0.611291 10.235029 12.697882 41 1 0 1.257289 9.376955 10.471277 42 1 0 4.710498 8.546187 5.035055 43 1 0 5.017461 6.852200 5.486247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097554 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802506 4.447516 4.551040 0.965040 0.000000 6 N 6.820098 5.201082 5.442401 4.153633 4.669561 7 N 6.482606 5.219692 3.477659 4.011248 4.631932 8 N 5.300234 5.311403 3.620188 2.864829 3.618095 9 N 2.598499 7.661131 4.711920 4.189777 4.256066 10 N 9.320468 14.636252 11.544797 11.680800 11.610011 11 C 7.234263 5.127255 4.677166 4.576486 5.108326 12 C 5.566052 5.288921 4.853441 3.001309 3.659334 13 C 4.244606 5.769448 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407840 1.951935 15 C 4.525941 3.608988 2.354272 2.456200 2.518072 16 C 5.044411 2.343300 3.623751 2.777732 2.479682 17 C 6.334118 1.349196 4.078959 4.160386 3.810282 18 C 7.066173 2.369977 3.618088 5.045523 4.813179 19 C 6.731102 3.630053 2.369978 4.889199 4.850761 20 C 5.542343 4.055062 1.377704 3.755267 3.872343 21 C 2.802119 5.818187 2.842038 2.389656 2.695613 22 C 1.766697 6.674968 4.149598 2.851902 2.985377 23 C 1.676672 8.421578 6.558084 4.406595 4.362183 24 C 2.557422 8.563418 6.027479 4.878976 4.871115 25 C 3.983282 9.791747 7.034749 6.335241 6.302356 26 C 4.662694 10.858519 8.382766 7.271430 7.204840 27 C 6.038253 12.035557 9.398713 8.609342 8.534537 28 C 6.742910 12.248058 9.257796 9.101989 9.044019 29 C 6.300935 11.319595 8.061174 8.380897 8.351022 30 C 4.997654 10.063859 6.858334 7.001795 6.988530 31 C 8.164958 13.557432 10.503128 10.525013 10.459196 32 H 8.267717 5.377583 5.230341 5.589802 6.057716 33 H 5.022001 5.672086 5.466395 2.678214 3.331078 34 H 4.755611 2.554570 4.517278 2.435830 1.978159 35 H 8.062651 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103329 2.176102 3.367520 3.652130 37 H 2.407667 9.193592 7.622200 5.176937 5.088251 38 H 4.369170 10.884759 8.760422 7.109262 7.028654 39 H 6.719698 12.885103 10.419441 9.386715 9.295449 40 H 7.134815 11.680298 8.199586 9.014189 8.996259 41 H 4.954690 9.399877 5.924767 6.578884 6.597040 42 H 4.880713 6.212796 2.330436 3.293185 4.059507 43 H 3.899185 6.636991 3.885086 2.490561 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961772 6.874577 6.015459 0.000000 10 N 15.518758 14.279686 13.503657 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781471 14.308883 13 C 3.585227 2.425917 1.439071 4.668408 12.091643 14 C 4.258276 3.350298 2.454870 3.766078 11.340366 15 C 4.259972 3.190858 2.854705 4.638496 12.036745 16 C 4.138706 3.715838 3.435679 5.582427 12.903698 17 C 4.758302 4.280019 4.388511 6.623834 13.701883 18 C 5.457831 4.463515 4.867101 6.864465 13.683731 19 C 5.530367 4.019483 4.467484 6.156777 12.909559 20 C 4.938459 3.329321 3.468720 5.041666 12.103392 21 C 5.697680 4.545096 3.747187 2.370522 9.902163 22 C 6.694361 5.791321 4.835841 1.340661 8.877948 23 C 8.450486 7.932158 6.804230 2.298064 7.752217 24 C 8.842344 7.968568 6.989949 1.332645 6.837374 25 C 10.262442 9.269792 8.351271 2.430962 5.370098 26 C 11.269230 10.438364 9.436130 3.704618 4.818498 27 C 12.583723 11.653966 10.700474 4.843756 3.498982 28 C 12.974710 11.826410 10.995215 5.043823 2.586985 29 C 12.117566 10.814574 10.085956 4.204694 3.500366 30 C 10.749776 9.497693 8.737535 2.823694 4.818168 31 C 14.377154 13.174346 12.375905 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865740 16.320041 33 H 2.146638 3.226606 2.126069 6.599994 14.041987 34 H 3.986619 4.119349 3.586008 5.788202 13.128243 35 H 6.246954 5.343552 5.862460 7.799070 14.376480 36 H 6.182183 4.674794 4.144179 2.545855 9.701793 37 H 9.183064 8.835872 7.652648 3.329589 7.685616 38 H 11.127254 10.504567 9.411460 4.059603 5.615660 39 H 13.387682 12.560089 11.556555 5.802916 3.480617 40 H 12.604452 11.153053 10.533930 4.841950 3.481944 41 H 10.143185 8.746788 8.094941 2.463343 5.634117 42 H 4.202122 2.490420 2.046795 4.746051 11.935385 43 H 4.000006 3.233960 2.078026 4.609263 11.868561 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249276 3.197754 1.546399 0.000000 15 C 3.984046 3.592354 2.540080 1.555157 0.000000 16 C 4.081723 3.709262 3.552287 2.553961 1.394116 17 C 4.485630 4.663092 4.678778 3.815436 2.384124 18 C 4.847800 5.426175 5.058392 4.340417 2.785649 19 C 4.741971 5.335279 4.410791 3.855618 2.433616 20 C 4.282417 4.464681 3.141439 2.575060 1.390604 21 C 5.592756 4.603354 2.497442 1.472522 2.425417 22 C 6.770790 5.501937 3.562967 2.556026 3.608964 23 C 8.786019 7.184749 5.606673 4.706807 5.825930 24 C 8.968064 7.606336 5.666942 4.772798 5.748175 25 C 10.324671 9.031847 6.987474 6.140734 7.022880 26 C 11.442086 10.006122 8.098157 7.267249 8.223401 27 C 12.700818 11.326660 9.333761 8.525220 9.418235 28 C 12.948108 11.755963 9.596193 8.809801 9.573122 29 C 11.978232 10.945870 8.685513 7.912896 8.569991 30 C 10.639246 9.576093 7.346321 6.542739 7.242261 31 C 14.317995 13.163542 10.968464 10.203218 10.926075 32 H 1.077335 3.125969 4.441443 5.199539 4.728759 33 H 3.142880 1.075933 2.840743 3.308823 3.995760 34 H 4.282108 3.495288 3.790393 2.785244 2.174722 35 H 5.598798 6.358745 6.126811 5.422442 3.867315 36 H 5.844247 5.198172 2.903765 2.187073 2.666865 37 H 9.624070 7.911681 6.513326 5.650287 6.786145 38 H 11.426890 9.846738 8.134379 7.308614 8.355213 39 H 13.573564 12.114420 10.208659 9.407718 10.344271 40 H 12.357069 11.479125 9.141024 8.408392 8.944434 41 H 9.923946 9.025098 6.717564 5.936745 6.512910 42 H 3.739528 3.331359 1.083224 2.176254 2.843717 43 H 4.119796 2.786503 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550702 4.677725 4.974500 4.273516 2.991215 22 C 4.497211 5.667528 6.084633 5.491587 4.283302 23 C 6.433448 7.632066 8.226979 7.791539 6.642431 24 C 6.547996 7.637600 8.002291 7.396746 6.291636 25 C 7.853336 8.855836 9.102862 8.433917 7.407385 26 C 8.964083 10.004521 10.345985 9.747419 8.710723 27 C 10.189044 11.167674 11.419659 10.775175 9.795624 28 C 10.430980 11.308472 11.391167 10.650546 9.754433 29 C 9.500119 10.312213 10.280142 9.467316 8.615190 30 C 8.177336 9.045239 9.079716 8.286937 7.365946 31 C 11.789942 12.620302 12.642755 11.881128 11.038016 32 H 4.729232 4.848762 5.041815 5.011858 4.815543 33 H 4.036449 5.143749 6.065115 6.030920 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948716 4.855136 4.842916 3.902199 2.688039 37 H 7.290114 8.496611 9.169827 8.804049 7.668151 38 H 8.999369 10.108091 10.586731 10.078865 8.998282 39 H 11.063578 12.066977 12.379552 11.778184 10.786656 40 H 9.919651 10.634322 10.463406 9.584555 8.825385 41 H 7.519202 8.317539 8.238557 7.371679 6.491838 42 H 4.060299 5.003692 5.087462 4.185638 2.943757 43 H 4.395974 5.619329 6.096596 5.470389 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792431 3.598290 2.551851 1.467538 0.000000 26 C 6.004180 4.716136 3.012332 2.499826 1.397100 27 C 7.200493 5.971301 4.393824 3.765317 2.413226 28 C 7.394433 6.315386 5.204326 4.250429 2.783114 29 C 6.455593 5.537948 4.960781 3.745437 2.413816 30 C 5.092612 4.157582 3.789333 2.470633 1.398124 31 C 8.773063 7.727935 6.606959 5.678413 4.211122 32 H 6.503656 7.732524 9.807535 9.938760 11.272442 33 H 4.631630 5.287276 6.662881 7.261675 8.710588 34 H 3.879965 4.602661 6.243943 6.587559 7.955474 35 H 6.012229 7.084228 9.178126 8.922912 9.965460 36 H 1.080704 2.083065 4.441432 3.854081 4.912416 37 H 4.818310 3.473108 1.077488 2.232654 2.933936 38 H 6.183195 4.826872 2.704196 2.736410 2.159553 39 H 8.131416 6.855859 5.044654 4.638417 3.393148 40 H 6.937093 6.179307 5.903194 4.610611 3.394477 41 H 4.466056 3.771742 4.062183 2.659465 2.142663 42 H 2.683857 3.863077 6.046909 5.865849 7.061311 43 H 2.811376 3.521795 5.224713 5.426341 6.748052 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423534 13.663363 13.857824 12.841816 11.519270 33 H 9.571733 10.922363 11.468960 10.768541 9.397755 34 H 8.950857 10.230305 10.611999 9.794535 8.452738 35 H 11.205043 12.235159 12.155565 11.027883 9.879927 36 H 6.234439 7.305033 7.293900 6.206736 4.909736 37 H 2.874395 4.204697 5.250115 5.291917 4.306345 38 H 1.080104 2.124025 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256101 9.406231 9.520419 8.510183 7.224789 43 H 7.745616 8.999757 9.366542 8.566508 7.241160 31 32 33 34 35 31 C 0.000000 32 H 15.211905 0.000000 33 H 12.888571 4.154640 0.000000 34 H 11.997308 5.009410 3.572255 0.000000 35 H 13.365389 5.625239 7.019788 4.248423 0.000000 36 H 8.610300 6.655278 5.400993 4.512645 5.829792 37 H 6.580144 10.663072 7.284526 6.992195 10.106253 38 H 4.566832 12.441866 9.307478 8.857448 11.472549 39 H 2.665477 14.556781 11.644468 11.036671 13.196277 40 H 2.667042 13.167242 11.389164 10.313653 11.154569 41 H 4.582822 10.756415 8.957261 7.908346 9.025034 42 H 10.843715 4.579111 3.826537 4.525508 6.120840 43 H 10.742676 5.144391 2.779159 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585168 2.201497 0.000000 39 H 8.301857 4.644656 2.446031 0.000000 40 H 6.531425 6.313595 4.946141 4.292323 0.000000 41 H 4.104433 4.788718 4.288762 4.944385 2.472119 42 H 2.671296 7.015215 8.421325 10.333209 8.852943 43 H 3.371086 6.043239 7.693376 9.814035 9.103051 41 42 43 41 H 0.000000 42 H 6.493638 0.000000 43 H 6.735266 1.779717 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): 0.3356622 0.0584122 0.0556087 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 2821.9891028013 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 = 2821.9539126786 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2646. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3337 2671. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 111. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2483 1703. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.33D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001214 -0.000000259 -0.000000564 2 9 -0.000001742 0.000002887 0.000000627 3 9 0.000001054 0.000000002 0.000000409 4 8 -0.000001625 0.000000079 -0.000000589 5 1 -0.000001764 0.000000694 -0.000000361 6 7 -0.000002456 -0.000000419 -0.000001132 7 7 -0.000000857 -0.000000651 -0.000000613 8 7 -0.000001225 -0.000000775 -0.000000817 9 7 0.000000615 -0.000000291 0.000000104 10 7 0.000003634 -0.000000761 0.000001052 11 6 -0.000001580 -0.000000433 -0.000000805 12 6 -0.000002172 -0.000000641 -0.000001133 13 6 -0.000000647 -0.000000960 -0.000000686 14 6 -0.000000696 -0.000000041 -0.000000319 15 6 -0.000000490 0.000000709 0.000000163 16 6 -0.000001207 0.000001494 0.000000213 17 6 -0.000001038 0.000002200 0.000000578 18 6 -0.000000149 0.000002193 0.000000930 19 6 0.000000547 0.000001519 0.000000846 20 6 0.000000346 0.000000716 0.000000477 21 6 0.000000030 -0.000000163 -0.000000053 22 6 -0.000000108 -0.000000226 -0.000000124 23 6 -0.000000617 -0.000000376 -0.000000429 24 6 0.000000351 -0.000000378 -0.000000049 25 6 0.000001033 -0.000000465 0.000000188 26 6 0.000000772 -0.000000609 0.000000023 27 6 0.000001429 -0.000000687 0.000000249 28 6 0.000002381 -0.000000619 0.000000654 29 6 0.000002668 -0.000000476 0.000000802 30 6 0.000001993 -0.000000402 0.000000574 31 6 0.000003076 -0.000000696 0.000000874 32 1 -0.000001539 -0.000000279 -0.000000714 33 1 -0.000002631 -0.000000715 -0.000001331 34 1 -0.000001929 0.000001509 -0.000000064 35 1 -0.000000024 0.000002812 0.000001258 36 1 0.000000757 -0.000000205 0.000000202 37 1 -0.000001019 -0.000000431 -0.000000593 38 1 0.000000037 -0.000000656 -0.000000275 39 1 0.000001228 -0.000000790 0.000000116 40 1 0.000003393 -0.000000430 0.000001108 41 1 0.000002195 -0.000000300 0.000000711 42 1 0.000000078 -0.000001184 -0.000000500 43 1 -0.000000888 -0.000001493 -0.000001007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003634 RMS 0.000001160 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 0.000000011 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= -4.05D-11 DEPred=-1.44D-12 R= 2.81D+01 Trust test= 2.81D+01 RLast= 5.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00089 0.00346 0.00512 0.00618 0.00961 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01973 0.02088 0.02119 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02326 0.02383 0.02478 0.02504 0.02517 Eigenvalues --- 0.02724 0.02939 0.03939 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07141 0.07338 Eigenvalues --- 0.07947 0.08365 0.09125 0.11870 0.12707 Eigenvalues --- 0.14211 0.15808 0.15870 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16099 Eigenvalues --- 0.16142 0.16756 0.20178 0.21427 0.22088 Eigenvalues --- 0.22718 0.23006 0.23188 0.23739 0.23818 Eigenvalues --- 0.24025 0.24399 0.24804 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33117 0.34248 0.34730 Eigenvalues --- 0.34949 0.35365 0.35519 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38014 0.40979 Eigenvalues --- 0.41089 0.41391 0.42084 0.42497 0.42970 Eigenvalues --- 0.44026 0.45216 0.45580 0.46210 0.46382 Eigenvalues --- 0.46631 0.47178 0.47474 0.47844 0.49753 Eigenvalues --- 0.50297 0.52079 0.52447 0.52611 0.53458 Eigenvalues --- 0.53977 0.54752 0.55082 0.57035 0.57640 Eigenvalues --- 0.60902 0.67164 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-2.70703476D-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= 8.93653451D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002699 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 3.33857 -0.00000 0.00000 -0.00000 -0.00000 3.33857 R2 3.16845 -0.00000 0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 0.00000 0.00000 -0.00000 -0.00000 2.54961 R4 2.60348 0.00000 0.00000 0.00000 0.00000 2.60348 R5 1.82366 0.00000 0.00000 -0.00000 -0.00000 1.82366 R6 2.66043 0.00000 0.00000 -0.00000 -0.00000 2.66043 R7 2.56481 -0.00000 0.00000 0.00000 0.00000 2.56481 R8 2.49036 0.00000 0.00000 -0.00000 -0.00000 2.49036 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48893 -0.00000 0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 0.00000 0.00000 0.00000 0.00000 2.53972 R12 2.71945 -0.00000 0.00000 -0.00000 -0.00000 2.71945 R13 2.53348 -0.00000 0.00000 -0.00000 -0.00000 2.53348 R14 2.51833 -0.00000 0.00000 0.00000 0.00000 2.51833 R15 2.19015 -0.00000 0.00000 0.00000 0.00000 2.19015 R16 2.03587 -0.00000 0.00000 -0.00000 -0.00000 2.03587 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92227 0.00000 0.00000 -0.00000 -0.00000 2.92227 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05588 0.00000 0.00000 -0.00000 -0.00000 2.05588 R21 2.93882 -0.00000 0.00000 -0.00000 -0.00000 2.93882 R22 2.78266 0.00000 0.00000 0.00000 0.00000 2.78266 R23 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R24 2.62786 0.00000 0.00000 0.00000 0.00000 2.62786 R25 2.61310 0.00000 0.00000 -0.00000 -0.00000 2.61310 R26 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R27 2.63003 -0.00000 0.00000 0.00000 0.00000 2.63003 R28 2.61775 0.00000 0.00000 -0.00000 -0.00000 2.61775 R29 2.05252 -0.00000 0.00000 -0.00000 -0.00000 2.05252 R30 2.58171 0.00000 0.00000 0.00000 0.00000 2.58171 R31 2.60113 -0.00000 0.00000 0.00000 0.00000 2.60113 R32 2.04223 -0.00000 0.00000 0.00000 0.00000 2.04223 R33 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R34 2.03616 -0.00000 0.00000 -0.00000 -0.00000 2.03616 R35 2.77325 0.00000 0.00000 0.00000 0.00000 2.77325 R36 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R37 2.64207 0.00000 0.00000 0.00000 0.00000 2.64207 R38 2.61230 0.00000 0.00000 -0.00000 -0.00000 2.61230 R39 2.04110 -0.00000 0.00000 -0.00000 -0.00000 2.04110 R40 2.64058 0.00000 0.00000 -0.00000 -0.00000 2.64058 R41 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R42 2.64229 0.00000 0.00000 0.00000 0.00000 2.64229 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61004 0.00000 0.00000 -0.00000 -0.00000 2.61004 R45 2.04086 0.00000 0.00000 -0.00000 -0.00000 2.04086 R46 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 A1 1.55281 -0.00000 0.00000 0.00000 0.00000 1.55281 A2 1.90712 0.00000 0.00000 0.00000 0.00000 1.90712 A3 1.78887 -0.00000 0.00000 -0.00000 -0.00000 1.78887 A4 1.78510 0.00000 0.00000 0.00000 0.00000 1.78510 A5 1.91589 -0.00000 0.00000 -0.00000 -0.00000 1.91589 A6 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A7 2.25339 0.00000 0.00000 0.00000 0.00000 2.25339 A8 1.95723 -0.00000 0.00000 0.00000 0.00000 1.95723 A9 2.01034 -0.00000 0.00000 -0.00000 -0.00000 2.01034 A10 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 -0.00000 0.00000 0.00000 0.00000 2.12192 A12 1.92446 0.00000 0.00000 0.00000 0.00000 1.92446 A13 2.21970 -0.00000 0.00000 -0.00000 -0.00000 2.21970 A14 2.13902 -0.00000 0.00000 0.00000 0.00000 2.13902 A15 1.92989 0.00000 0.00000 -0.00000 -0.00000 1.92989 A16 1.87877 -0.00000 0.00000 0.00000 0.00000 1.87877 A17 1.91740 0.00000 0.00000 -0.00000 -0.00000 1.91740 A18 1.92798 -0.00000 0.00000 0.00000 0.00000 1.92798 A19 1.88826 0.00000 0.00000 -0.00000 -0.00000 1.88826 A20 1.92181 -0.00000 0.00000 -0.00000 -0.00000 1.92181 A21 1.83125 0.00000 0.00000 -0.00000 -0.00000 1.83125 A22 1.95281 -0.00000 0.00000 -0.00000 -0.00000 1.95281 A23 1.95658 -0.00000 0.00000 0.00000 0.00000 1.95658 A24 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A25 1.94803 0.00000 0.00000 0.00000 0.00000 1.94803 A26 1.85764 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0.00000 0.00000 0.00000 0.00000 2.09488 A64 2.09907 -0.00000 0.00000 -0.00000 -0.00000 2.09907 A65 2.09150 0.00000 0.00000 0.00000 0.00000 2.09150 A66 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A67 2.08761 0.00000 0.00000 0.00000 0.00000 2.08761 A68 2.09416 0.00000 0.00000 -0.00000 -0.00000 2.09416 A69 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A70 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A71 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A73 3.14200 0.00000 0.00000 -0.00000 -0.00000 3.14200 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00594 0.00000 0.00000 0.00000 0.00000 -0.00594 D2 3.08046 0.00000 0.00000 0.00000 0.00000 3.08046 D3 0.00231 -0.00000 0.00000 0.00000 0.00000 0.00231 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13792 D5 -2.84931 -0.00000 0.00000 -0.00000 -0.00000 -2.84932 D6 -0.76889 0.00000 0.00000 0.00000 0.00000 -0.76889 D7 1.31659 -0.00000 0.00000 -0.00000 -0.00000 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0.00804 -0.00000 0.00000 -0.00000 -0.00000 0.00804 D27 -3.08098 -0.00000 0.00000 -0.00000 -0.00000 -3.08098 D28 -0.00635 0.00000 0.00000 0.00000 0.00000 -0.00634 D29 -3.13879 0.00000 0.00000 -0.00000 -0.00000 -3.13879 D30 1.21141 0.00000 0.00000 0.00000 0.00000 1.21141 D31 -0.89141 0.00000 0.00000 0.00000 0.00000 -0.89141 D32 -2.94889 0.00000 0.00000 0.00000 0.00000 -2.94889 D33 -2.99383 -0.00000 0.00000 0.00000 0.00000 -2.99383 D34 1.18653 0.00000 0.00000 0.00000 0.00000 1.18653 D35 -0.87095 -0.00000 0.00000 0.00000 0.00000 -0.87095 D36 -0.88908 -0.00000 0.00000 0.00000 0.00000 -0.88908 D37 -2.99190 0.00000 0.00000 0.00000 0.00000 -2.99190 D38 1.23380 -0.00000 0.00000 0.00000 0.00000 1.23380 D39 -0.06905 -0.00000 0.00000 0.00000 0.00000 -0.06905 D40 -3.12420 -0.00000 0.00000 0.00000 0.00000 -3.12420 D41 1.95869 -0.00000 0.00000 0.00000 0.00000 1.95869 D42 -1.09646 -0.00000 0.00000 0.00000 0.00000 -1.09646 D43 -2.21183 0.00000 0.00000 0.00000 0.00000 -2.21183 D44 1.01621 0.00000 0.00000 0.00000 0.00000 1.01622 D45 0.10710 -0.00000 0.00000 -0.00000 -0.00000 0.10710 D46 -3.02570 -0.00000 0.00000 -0.00000 -0.00000 -3.02570 D47 -1.94156 -0.00000 0.00000 -0.00000 -0.00000 -1.94156 D48 1.20882 -0.00000 0.00000 -0.00000 -0.00000 1.20882 D49 2.24751 -0.00000 0.00000 -0.00000 -0.00000 2.24751 D50 -0.88530 -0.00000 0.00000 -0.00000 -0.00000 -0.88530 D51 -3.08673 -0.00000 0.00000 -0.00000 -0.00000 -3.08673 D52 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D53 -0.02846 -0.00000 0.00000 0.00000 0.00000 -0.02846 D54 3.05321 0.00000 0.00000 0.00000 0.00000 3.05321 D55 0.03888 0.00000 0.00000 0.00000 0.00000 0.03888 D56 3.13427 0.00000 0.00000 0.00000 0.00000 3.13427 D57 -3.01772 -0.00000 0.00000 0.00000 0.00000 -3.01772 D58 0.07767 0.00000 0.00000 0.00000 0.00000 0.07767 D59 3.13592 0.00000 0.00000 0.00000 0.00000 3.13592 D60 -0.05089 -0.00000 0.00000 -0.00000 -0.00000 -0.05089 D61 0.05206 -0.00000 0.00000 0.00000 0.00000 0.05206 D62 -3.13475 -0.00000 0.00000 -0.00000 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0.05390 D81 0.06313 -0.00000 0.00000 -0.00005 -0.00005 0.06308 D82 -3.07741 -0.00000 0.00000 -0.00004 -0.00004 -3.07746 D83 -3.13849 0.00000 0.00000 0.00000 0.00000 -3.13849 D84 0.00762 -0.00000 0.00000 -0.00000 -0.00000 0.00762 D85 0.00205 0.00000 0.00000 -0.00000 -0.00000 0.00205 D86 -3.13503 -0.00000 0.00000 -0.00000 -0.00000 -3.13503 D87 3.13865 0.00000 0.00000 -0.00000 -0.00000 3.13865 D88 -0.00152 -0.00000 0.00000 -0.00000 -0.00000 -0.00152 D89 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D90 3.14110 -0.00000 0.00000 0.00000 0.00000 3.14110 D91 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13655 0.00000 0.00000 0.00000 0.00000 3.13655 D94 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00380 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14090 0.00000 0.00000 -0.00000 -0.00000 3.14090 D97 3.13939 0.00000 0.00000 0.00000 0.00000 3.13939 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00193 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D106 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.777255D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232995 5.345030 7.761933 2 9 0 -0.190509 7.364949 1.404122 3 9 0 2.984917 10.101591 4.850506 4 8 0 2.750458 5.900376 5.089309 5 1 0 1.807519 5.708602 5.015879 6 7 0 4.881589 6.221710 1.538579 7 7 0 4.823722 8.230831 2.567275 8 7 0 4.701907 7.230229 3.467402 9 7 0 1.897490 7.717778 8.766771 10 7 0 -0.126126 9.166921 15.928868 11 6 0 4.932423 7.573723 1.431010 12 6 0 4.726901 6.044483 2.835254 13 6 0 4.432868 7.515269 4.852067 14 6 0 2.936213 7.293472 5.171724 15 6 0 2.054723 8.057729 4.143424 16 6 0 1.276309 7.346430 3.231459 17 6 0 0.556278 8.057440 2.289049 18 6 0 0.540321 9.448882 2.264297 19 6 0 1.343755 10.158560 3.141665 20 6 0 2.091768 9.443499 4.033641 21 6 0 2.580969 7.822247 6.499324 22 6 0 2.227453 7.106035 7.620356 23 6 0 1.797235 5.503446 9.373220 24 6 0 1.660102 6.849269 9.749259 25 6 0 1.279790 7.324116 11.084756 26 6 0 1.086439 6.437879 12.147342 27 6 0 0.724768 6.907747 13.396086 28 6 0 0.552446 8.280027 13.595320 29 6 0 0.745434 9.175295 12.538754 30 6 0 1.106537 8.695446 11.294972 31 6 0 0.178042 8.769364 14.883567 32 1 0 5.059805 8.087036 0.492429 33 1 0 4.632992 5.108153 3.356887 34 1 0 1.257849 6.267784 3.199760 35 1 0 -0.142555 9.934018 1.572892 36 1 0 2.587619 8.896363 6.618275 37 1 0 1.651095 4.629205 9.985858 38 1 0 1.220037 5.374655 12.011956 39 1 0 0.576711 6.220010 14.215265 40 1 0 0.611370 10.235037 12.697899 41 1 0 1.257372 9.376961 10.471296 42 1 0 4.710497 8.546197 5.035051 43 1 0 5.017470 6.852212 5.486243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097549 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802504 4.447515 4.551040 0.965040 0.000000 6 N 6.820100 5.201082 5.442399 4.153633 4.669562 7 N 6.482607 5.219692 3.477656 4.011247 4.631931 8 N 5.300236 5.311404 3.620186 2.864829 3.618095 9 N 2.598499 7.661125 4.711920 4.189777 4.256063 10 N 9.320469 14.636240 11.544795 11.680800 11.610008 11 C 7.234264 5.127255 4.677164 4.576486 5.108326 12 C 5.566055 5.288922 4.853440 3.001310 3.659335 13 C 4.244608 5.769449 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407840 1.951935 15 C 4.525939 3.608988 2.354272 2.456200 2.518072 16 C 5.044408 2.343300 3.623751 2.777732 2.479681 17 C 6.334115 1.349196 4.078959 4.160386 3.810282 18 C 7.066170 2.369977 3.618087 5.045522 4.813179 19 C 6.731099 3.630053 2.369978 4.889199 4.850761 20 C 5.542342 4.055062 1.377705 3.755267 3.872343 21 C 2.802119 5.818186 2.842038 2.389656 2.695612 22 C 1.766696 6.674964 4.149599 2.851902 2.985375 23 C 1.676672 8.421571 6.558084 4.406595 4.362180 24 C 2.557422 8.563411 6.027480 4.878976 4.871113 25 C 3.983282 9.791737 7.034749 6.335241 6.302353 26 C 4.662694 10.858491 8.382768 7.271430 7.204829 27 C 6.038254 12.035529 9.398715 8.609341 8.534528 28 C 6.742911 12.248047 9.257795 9.101989 9.044016 29 C 6.300935 11.319601 8.061170 8.380897 8.351026 30 C 4.997655 10.063869 6.858330 7.001795 6.988535 31 C 8.164959 13.557420 10.503127 10.525013 10.459193 32 H 8.267717 5.377582 5.230338 5.589801 6.057715 33 H 5.022005 5.672088 5.466395 2.678216 3.331080 34 H 4.755608 2.554570 4.517278 2.435830 1.978158 35 H 8.062647 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103328 2.176103 3.367520 3.652130 37 H 2.407666 9.193585 7.622200 5.176936 5.088247 38 H 4.369171 10.884717 8.760427 7.109262 7.028638 39 H 6.719699 12.885065 10.419445 9.386714 9.295436 40 H 7.134816 11.680317 8.199579 9.014190 8.996267 41 H 4.954691 9.399904 5.924760 6.578885 6.597052 42 H 4.880715 6.212797 2.330436 3.293185 4.059507 43 H 3.899188 6.636991 3.885086 2.490560 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961773 6.874577 6.015461 0.000000 10 N 15.518760 14.279686 13.503659 7.582260 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781473 14.308886 13 C 3.585227 2.425917 1.439071 4.668411 12.091646 14 C 4.258275 3.350297 2.454870 3.766078 11.340365 15 C 4.259972 3.190856 2.854705 4.638494 12.036740 16 C 4.138706 3.715837 3.435680 5.582423 12.903690 17 C 4.758301 4.280018 4.388512 6.623829 13.701872 18 C 5.457830 4.463514 4.867101 6.864460 13.683719 19 C 5.530366 4.019482 4.467484 6.156774 12.909550 20 C 4.938458 3.329319 3.468719 5.041664 12.103387 21 C 5.697680 4.545095 3.747187 2.370522 9.902163 22 C 6.694362 5.791321 4.835842 1.340661 8.877948 23 C 8.450488 7.932159 6.804233 2.298064 7.752218 24 C 8.842346 7.968569 6.989952 1.332645 6.837375 25 C 10.262444 9.269793 8.351274 2.430962 5.370098 26 C 11.269239 10.438373 9.436142 3.704619 4.818498 27 C 12.583731 11.653975 10.700485 4.843757 3.498982 28 C 12.974712 11.826410 10.995217 5.043822 2.586985 29 C 12.117562 10.814566 10.085950 4.204693 3.500366 30 C 10.749772 9.497685 8.737527 2.823692 4.818168 31 C 14.377155 13.174346 12.375908 6.440304 1.158976 32 H 2.146073 2.093179 3.116517 8.865739 16.320040 33 H 2.146638 3.226606 2.126069 6.599997 14.041991 34 H 3.986620 4.119349 3.586009 5.788198 13.128236 35 H 6.246954 5.343551 5.862461 7.799064 14.376465 36 H 6.182183 4.674793 4.144178 2.545855 9.701792 37 H 9.183066 8.835873 7.652650 3.329590 7.685620 38 H 11.127268 10.504584 9.411481 4.059605 5.615660 39 H 13.387694 12.560102 11.556571 5.802917 3.480617 40 H 12.604443 11.153039 10.533918 4.841948 3.481945 41 H 10.143175 8.746772 8.094925 2.463340 5.634117 42 H 4.202122 2.490420 2.046795 4.746053 11.935388 43 H 4.000006 3.233961 2.078026 4.609268 11.868567 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513405 0.000000 14 C 4.249276 3.197754 1.546399 0.000000 15 C 3.984045 3.592354 2.540081 1.555157 0.000000 16 C 4.081722 3.709263 3.552287 2.553961 1.394116 17 C 4.485629 4.663093 4.678778 3.815436 2.384124 18 C 4.847798 5.426175 5.058392 4.340417 2.785649 19 C 4.741969 5.335279 4.410792 3.855618 2.433616 20 C 4.282415 4.464680 3.141439 2.575060 1.390604 21 C 5.592755 4.603355 2.497443 1.472522 2.425417 22 C 6.770790 5.501939 3.562969 2.556026 3.608962 23 C 8.786021 7.184752 5.606676 4.706807 5.825927 24 C 8.968065 7.606339 5.666946 4.772798 5.748172 25 C 10.324672 9.031850 6.987478 6.140734 7.022876 26 C 11.442094 10.006133 8.098172 7.267251 8.223392 27 C 12.700825 11.326670 9.333774 8.525221 9.418226 28 C 12.948108 11.755966 9.596196 8.809801 9.573117 29 C 11.978226 10.945866 8.685506 7.912894 8.569991 30 C 10.639240 9.576088 7.346313 6.542737 7.242263 31 C 14.317995 13.163545 10.968467 10.203217 10.926070 32 H 1.077335 3.125969 4.441443 5.199538 4.728757 33 H 3.142880 1.075933 2.840743 3.308824 3.995761 34 H 4.282108 3.495290 3.790393 2.785244 2.174722 35 H 5.598797 6.358745 6.126812 5.422442 3.867315 36 H 5.844246 5.198172 2.903766 2.187073 2.666865 37 H 9.624071 7.911683 6.513328 5.650286 6.786143 38 H 11.426904 9.846757 8.134403 7.308618 8.355201 39 H 13.573575 12.114435 10.208678 9.407720 10.344259 40 H 12.357058 11.479116 9.141009 8.408389 8.944438 41 H 9.923933 9.025086 6.717544 5.936741 6.512918 42 H 3.739528 3.331358 1.083224 2.176254 2.843718 43 H 4.119797 2.786502 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550701 4.677724 4.974498 4.273515 2.991214 22 C 4.497209 5.667524 6.084629 5.491585 4.283301 23 C 6.433443 7.632060 8.226974 7.791535 6.642429 24 C 6.547991 7.637594 8.002284 7.396741 6.291633 25 C 7.853330 8.855828 9.102854 8.433911 7.407382 26 C 8.964066 10.004498 10.345964 9.747404 8.710716 27 C 10.189028 11.167652 11.419637 10.775160 9.795616 28 C 10.430973 11.308462 11.391157 10.650538 9.754428 29 C 9.500122 10.312218 10.280146 9.467317 8.615189 30 C 8.177341 9.045246 9.079722 8.286941 7.365947 31 C 11.789934 12.620292 12.642744 11.881120 11.038011 32 H 4.729231 4.848761 5.041812 5.011855 4.815540 33 H 4.036451 5.143750 6.065116 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948715 4.855135 4.842915 3.902199 2.688039 37 H 7.290109 8.496605 9.169821 8.804045 7.668149 38 H 8.999344 10.108058 10.586700 10.078845 8.998273 39 H 11.063555 12.066946 12.379522 11.778164 10.786646 40 H 9.919661 10.634337 10.463419 9.584562 8.825387 41 H 7.519219 8.317562 8.238578 7.371693 6.491844 42 H 4.060300 5.003693 5.087463 4.185639 2.943758 43 H 4.395974 5.619329 6.096597 5.470390 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404084 0.000000 25 C 4.792430 3.598290 2.551851 1.467539 0.000000 26 C 6.004182 4.716137 3.012332 2.499826 1.397100 27 C 7.200495 5.971301 4.393825 3.765318 2.413226 28 C 7.394432 6.315386 5.204327 4.250430 2.783114 29 C 6.455590 5.537947 4.960783 3.745437 2.413816 30 C 5.092609 4.157581 3.789334 2.470634 1.398124 31 C 8.773062 7.727935 6.606960 5.678414 4.211122 32 H 6.503655 7.732524 9.807536 9.938760 11.272442 33 H 4.631632 5.287279 6.662886 7.261679 8.710592 34 H 3.879964 4.602659 6.243938 6.587554 7.955469 35 H 6.012227 7.084225 9.178119 8.922904 9.965450 36 H 1.080704 2.083065 4.441432 3.854082 4.912416 37 H 4.818310 3.473108 1.077488 2.232654 2.933938 38 H 6.183200 4.826875 2.704195 2.736411 2.159553 39 H 8.131418 6.855860 5.044655 4.638417 3.393148 40 H 6.937089 6.179305 5.903195 4.610612 3.394477 41 H 4.466051 3.771740 4.062184 2.659465 2.142663 42 H 2.683857 3.863078 6.046912 5.865853 7.061314 43 H 2.811377 3.521798 5.224718 5.426346 6.748059 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785012 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423540 13.663369 13.857824 12.841809 11.519263 33 H 9.571745 10.922375 11.468964 10.768539 9.397752 34 H 8.950840 10.230288 10.611992 9.794539 8.452744 35 H 11.205016 12.235133 12.155553 11.027888 9.879935 36 H 6.234442 7.305035 7.293898 6.206732 4.909732 37 H 2.874396 4.204699 5.250118 5.291921 4.306348 38 H 1.080104 2.124024 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256118 9.406246 9.520422 8.510173 7.224777 43 H 7.745639 8.999778 9.366548 8.566500 7.241149 31 32 33 34 35 31 C 0.000000 32 H 15.211904 0.000000 33 H 12.888576 4.154640 0.000000 34 H 11.997301 5.009410 3.572257 0.000000 35 H 13.365375 5.625237 7.019790 4.248423 0.000000 36 H 8.610298 6.655276 5.400994 4.512644 5.829790 37 H 6.580148 10.663072 7.284529 6.992190 10.106247 38 H 4.566832 12.441879 9.307498 8.857421 11.472511 39 H 2.665477 14.556790 11.644484 11.036647 13.196241 40 H 2.667042 13.167231 11.389156 10.313664 11.154586 41 H 4.582822 10.756402 8.957251 7.908364 9.025059 42 H 10.843718 4.579111 3.826537 4.525509 6.120841 43 H 10.742683 5.144391 2.779158 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585174 2.201495 0.000000 39 H 8.301860 4.644657 2.446030 0.000000 40 H 6.531419 6.313600 4.946141 4.292323 0.000000 41 H 4.104425 4.788722 4.288762 4.944385 2.472119 42 H 2.671296 7.015216 8.421354 10.333231 8.852923 43 H 3.371087 6.043243 7.693413 9.814064 9.103033 41 42 43 41 H 0.000000 42 H 6.493612 0.000000 43 H 6.735239 1.779717 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): 0.3356620 0.0584122 0.0556087 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 2821.9892448193 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 = 2821.9540546950 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= 0.000041 -0.000022 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 28. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2490 824. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2368. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3169 985. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.41D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001188 -0.000000249 -0.000000584 2 9 -0.000001738 0.000002894 0.000000628 3 9 0.000001012 -0.000000033 0.000000374 4 8 -0.000001608 0.000000066 -0.000000589 5 1 -0.000001770 0.000000708 -0.000000370 6 7 -0.000002415 -0.000000425 -0.000001126 7 7 -0.000000824 -0.000000634 -0.000000607 8 7 -0.000001233 -0.000000798 -0.000000838 9 7 0.000000632 -0.000000283 0.000000108 10 7 0.000003637 -0.000000761 0.000001053 11 6 -0.000001626 -0.000000427 -0.000000807 12 6 -0.000002192 -0.000000646 -0.000001114 13 6 -0.000000645 -0.000000955 -0.000000667 14 6 -0.000000693 -0.000000087 -0.000000275 15 6 -0.000000506 0.000000788 0.000000138 16 6 -0.000001241 0.000001481 0.000000180 17 6 -0.000001032 0.000002190 0.000000586 18 6 -0.000000135 0.000002211 0.000000940 19 6 0.000000578 0.000001409 0.000000892 20 6 0.000000380 0.000000804 0.000000475 21 6 0.000000033 -0.000000177 -0.000000083 22 6 -0.000000107 -0.000000214 -0.000000151 23 6 -0.000000662 -0.000000377 -0.000000397 24 6 0.000000336 -0.000000386 -0.000000024 25 6 0.000001047 -0.000000464 0.000000195 26 6 0.000000775 -0.000000604 0.000000029 27 6 0.000001451 -0.000000677 0.000000245 28 6 0.000002388 -0.000000624 0.000000623 29 6 0.000002647 -0.000000484 0.000000804 30 6 0.000001983 -0.000000409 0.000000583 31 6 0.000003067 -0.000000691 0.000000881 32 1 -0.000001535 -0.000000279 -0.000000717 33 1 -0.000002637 -0.000000716 -0.000001332 34 1 -0.000001931 0.000001508 -0.000000067 35 1 -0.000000033 0.000002820 0.000001247 36 1 0.000000766 -0.000000196 0.000000204 37 1 -0.000001026 -0.000000434 -0.000000576 38 1 0.000000058 -0.000000662 -0.000000283 39 1 0.000001235 -0.000000789 0.000000124 40 1 0.000003384 -0.000000435 0.000001107 41 1 0.000002182 -0.000000298 0.000000703 42 1 0.000000073 -0.000001177 -0.000000500 43 1 -0.000000888 -0.000001491 -0.000001013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003637 RMS 0.000001160 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 0.000000011 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= 1.68D-11 DEPred=-3.78D-12 R=-4.45D+00 Trust test=-4.45D+00 RLast= 8.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00089 0.00346 0.00512 0.00618 0.00961 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01973 0.02088 0.02119 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02326 0.02383 0.02478 0.02504 0.02517 Eigenvalues --- 0.02724 0.02939 0.03939 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07141 0.07338 Eigenvalues --- 0.07947 0.08365 0.09125 0.11870 0.12707 Eigenvalues --- 0.14211 0.15808 0.15870 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16099 Eigenvalues --- 0.16142 0.16756 0.20178 0.21427 0.22088 Eigenvalues --- 0.22718 0.23006 0.23188 0.23739 0.23818 Eigenvalues --- 0.24025 0.24399 0.24804 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33117 0.34248 0.34730 Eigenvalues --- 0.34949 0.35365 0.35519 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38014 0.40979 Eigenvalues --- 0.41089 0.41391 0.42084 0.42497 0.42970 Eigenvalues --- 0.44026 0.45216 0.45580 0.46210 0.46382 Eigenvalues --- 0.46631 0.47178 0.47474 0.47844 0.49753 Eigenvalues --- 0.50297 0.52079 0.52447 0.52611 0.53458 Eigenvalues --- 0.53977 0.54752 0.55082 0.57035 0.57640 Eigenvalues --- 0.60902 0.67164 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-2.56520702D-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= 8.93653451D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002600 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 3.33857 0.00000 0.00000 0.00000 0.00000 3.33857 R2 3.16845 0.00000 0.00000 0.00000 0.00000 3.16845 R3 2.54961 -0.00000 0.00000 0.00000 0.00000 2.54961 R4 2.60348 -0.00000 0.00000 -0.00000 -0.00000 2.60348 R5 1.82366 0.00000 0.00000 0.00000 0.00000 1.82366 R6 2.66043 -0.00000 0.00000 0.00000 0.00000 2.66043 R7 2.56481 0.00000 0.00000 -0.00000 -0.00000 2.56481 R8 2.49036 0.00000 0.00000 0.00000 0.00000 2.49036 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48893 0.00000 0.00000 0.00000 0.00000 2.48893 R11 2.53972 -0.00000 0.00000 -0.00000 -0.00000 2.53972 R12 2.71945 -0.00000 0.00000 0.00000 0.00000 2.71945 R13 2.53348 0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.51833 0.00000 0.00000 -0.00000 -0.00000 2.51833 R15 2.19015 -0.00000 0.00000 -0.00000 -0.00000 2.19015 R16 2.03587 0.00000 0.00000 0.00000 0.00000 2.03587 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92227 -0.00000 0.00000 0.00000 0.00000 2.92227 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05588 -0.00000 0.00000 0.00000 0.00000 2.05588 R21 2.93882 0.00000 0.00000 0.00000 0.00000 2.93882 R22 2.78266 -0.00000 0.00000 -0.00000 -0.00000 2.78266 R23 2.63450 0.00000 0.00000 -0.00000 -0.00000 2.63450 R24 2.62786 -0.00000 0.00000 -0.00000 -0.00000 2.62786 R25 2.61310 -0.00000 0.00000 0.00000 0.00000 2.61310 R26 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R27 2.63003 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R28 2.61775 -0.00000 0.00000 -0.00000 -0.00000 2.61775 R29 2.05252 0.00000 0.00000 0.00000 0.00000 2.05252 R30 2.58171 -0.00000 0.00000 -0.00000 -0.00000 2.58171 R31 2.60113 0.00000 0.00000 -0.00000 -0.00000 2.60113 R32 2.04223 0.00000 0.00000 0.00000 0.00000 2.04223 R33 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R34 2.03616 0.00000 0.00000 0.00000 0.00000 2.03616 R35 2.77325 -0.00000 0.00000 -0.00000 -0.00000 2.77325 R36 2.64014 -0.00000 0.00000 -0.00000 -0.00000 2.64014 R37 2.64207 -0.00000 0.00000 -0.00000 -0.00000 2.64207 R38 2.61230 -0.00000 0.00000 0.00000 0.00000 2.61230 R39 2.04110 0.00000 0.00000 0.00000 0.00000 2.04110 R40 2.64058 -0.00000 0.00000 0.00000 0.00000 2.64058 R41 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R42 2.64229 -0.00000 0.00000 0.00000 0.00000 2.64229 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61004 -0.00000 0.00000 0.00000 0.00000 2.61004 R45 2.04086 -0.00000 0.00000 0.00000 0.00000 2.04086 R46 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 A1 1.55281 0.00000 0.00000 -0.00000 -0.00000 1.55281 A2 1.90712 -0.00000 0.00000 -0.00000 -0.00000 1.90712 A3 1.78887 0.00000 0.00000 0.00000 0.00000 1.78887 A4 1.78510 -0.00000 0.00000 -0.00000 -0.00000 1.78510 A5 1.91589 0.00000 0.00000 0.00000 0.00000 1.91589 A6 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A7 2.25339 -0.00000 0.00000 -0.00000 -0.00000 2.25339 A8 1.95723 0.00000 0.00000 -0.00000 -0.00000 1.95723 A9 2.01034 0.00000 0.00000 0.00000 0.00000 2.01034 A10 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A11 2.12192 0.00000 0.00000 0.00000 0.00000 2.12192 A12 1.92446 -0.00000 0.00000 -0.00000 -0.00000 1.92446 A13 2.21970 0.00000 0.00000 0.00000 0.00000 2.21970 A14 2.13902 0.00000 0.00000 0.00000 0.00000 2.13902 A15 1.92989 -0.00000 0.00000 0.00000 0.00000 1.92989 A16 1.87877 0.00000 0.00000 -0.00000 -0.00000 1.87877 A17 1.91740 -0.00000 0.00000 -0.00000 -0.00000 1.91740 A18 1.92798 0.00000 0.00000 -0.00000 -0.00000 1.92798 A19 1.88826 0.00000 0.00000 0.00000 0.00000 1.88826 A20 1.92181 0.00000 0.00000 0.00000 0.00000 1.92181 A21 1.83125 -0.00000 0.00000 0.00000 0.00000 1.83125 A22 1.95281 0.00000 0.00000 0.00000 0.00000 1.95281 A23 1.95658 0.00000 0.00000 -0.00000 -0.00000 1.95658 A24 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A25 1.94803 -0.00000 0.00000 -0.00000 -0.00000 1.94803 A26 1.85764 0.00000 0.00000 0.00000 0.00000 1.85764 A27 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A28 2.12566 -0.00000 0.00000 -0.00000 -0.00000 2.12566 A29 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 A30 2.06487 -0.00000 0.00000 0.00000 0.00000 2.06487 A31 2.13967 0.00000 0.00000 -0.00000 -0.00000 2.13967 A32 2.07712 0.00000 0.00000 -0.00000 -0.00000 2.07712 A33 2.06157 0.00000 0.00000 -0.00000 -0.00000 2.06157 A34 2.08879 -0.00000 0.00000 -0.00000 -0.00000 2.08879 A35 2.13195 -0.00000 0.00000 0.00000 0.00000 2.13195 A36 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A37 2.05453 0.00000 0.00000 0.00000 0.00000 2.05453 A38 2.14004 0.00000 0.00000 0.00000 0.00000 2.14004 A39 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 A40 2.03362 0.00000 0.00000 0.00000 0.00000 2.03362 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.16342 -0.00000 0.00000 -0.00000 -0.00000 2.16342 A43 2.22609 0.00000 0.00000 0.00000 0.00000 2.22609 A44 2.04278 -0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01429 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2.09488 A64 2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A65 2.09150 -0.00000 0.00000 -0.00000 -0.00000 2.09150 A66 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A67 2.08761 -0.00000 0.00000 -0.00000 -0.00000 2.08761 A68 2.09416 -0.00000 0.00000 0.00000 0.00000 2.09416 A69 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A70 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A71 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A72 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A73 3.14200 -0.00000 0.00000 0.00000 0.00000 3.14200 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00594 -0.00000 0.00000 -0.00000 -0.00000 -0.00594 D2 3.08046 -0.00000 0.00000 -0.00000 -0.00000 3.08046 D3 0.00231 0.00000 0.00000 -0.00000 -0.00000 0.00231 D4 3.13792 0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.84932 0.00000 0.00000 0.00000 0.00000 -2.84931 D6 -0.76889 -0.00000 0.00000 0.00000 0.00000 -0.76889 D7 1.31659 0.00000 0.00000 0.00000 0.00000 1.31659 D8 0.00314 0.00000 0.00000 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D45 0.10710 0.00000 0.00000 0.00000 0.00000 0.10710 D46 -3.02570 0.00000 0.00000 0.00000 0.00000 -3.02570 D47 -1.94156 0.00000 0.00000 0.00000 0.00000 -1.94156 D48 1.20882 0.00000 0.00000 0.00000 0.00000 1.20882 D49 2.24751 0.00000 0.00000 0.00000 0.00000 2.24751 D50 -0.88530 0.00000 0.00000 0.00000 0.00000 -0.88530 D51 -3.08673 0.00000 0.00000 0.00000 0.00000 -3.08673 D52 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D53 -0.02846 0.00000 0.00000 -0.00000 -0.00000 -0.02846 D54 3.05321 -0.00000 0.00000 -0.00000 -0.00000 3.05321 D55 0.03888 -0.00000 0.00000 -0.00000 -0.00000 0.03888 D56 3.13427 -0.00000 0.00000 -0.00000 -0.00000 3.13427 D57 -3.01772 -0.00000 0.00000 -0.00000 -0.00000 -3.01772 D58 0.07767 0.00000 0.00000 -0.00000 -0.00000 0.07767 D59 3.13592 -0.00000 0.00000 -0.00000 -0.00000 3.13592 D60 -0.05089 -0.00000 0.00000 0.00000 0.00000 -0.05089 D61 0.05206 0.00000 0.00000 -0.00000 -0.00000 0.05206 D62 -3.13475 0.00000 0.00000 0.00000 0.00000 -3.13475 D63 -3.10158 0.00000 0.00000 0.00000 0.00000 -3.10158 D64 0.08206 0.00000 0.00000 -0.00000 -0.00000 0.08206 D65 0.08592 0.00000 0.00000 -0.00000 -0.00000 0.08592 D66 -3.01363 0.00000 0.00000 -0.00000 -0.00000 -3.01363 D67 -0.03782 0.00000 0.00000 0.00000 0.00000 -0.03782 D68 3.05958 0.00000 0.00000 0.00000 0.00000 3.05958 D69 3.05048 0.00000 0.00000 0.00000 0.00000 3.05048 D70 -0.04363 -0.00000 0.00000 0.00000 0.00000 -0.04363 D71 0.08518 0.00000 0.00000 -0.00000 -0.00000 0.08518 D72 -3.11610 -0.00000 0.00000 -0.00000 -0.00000 -3.11610 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01683 0.00000 0.00000 -0.00000 -0.00000 0.01683 D75 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D76 3.13365 0.00000 0.00000 -0.00000 -0.00000 3.13365 D77 -3.13333 -0.00000 0.00000 0.00000 0.00000 -3.13332 D78 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D79 -3.08875 0.00000 0.00000 0.00004 0.00004 -3.08871 D80 0.05390 0.00000 0.00000 0.00004 0.00004 0.05394 D81 0.06308 0.00000 0.00000 0.00004 0.00004 0.06312 D82 -3.07746 0.00000 0.00000 0.00004 0.00004 -3.07742 D83 -3.13849 -0.00000 0.00000 -0.00000 -0.00000 -3.13849 D84 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D85 0.00205 -0.00000 0.00000 0.00000 0.00000 0.00205 D86 -3.13503 0.00000 0.00000 0.00000 0.00000 -3.13503 D87 3.13865 -0.00000 0.00000 0.00000 0.00000 3.13865 D88 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D89 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D90 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D91 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D94 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D97 3.13939 -0.00000 0.00000 -0.00000 -0.00000 3.13939 D98 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D106 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 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=-3.523276D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232978 5.345029 7.761930 2 9 0 -0.190503 7.364968 1.404112 3 9 0 2.984926 10.101590 4.850509 4 8 0 2.750445 5.900376 5.089307 5 1 0 1.807506 5.708607 5.015874 6 7 0 4.881588 6.221700 1.538583 7 7 0 4.823730 8.230822 2.567280 8 7 0 4.701905 7.230220 3.467406 9 7 0 1.897486 7.717779 8.766771 10 7 0 -0.126114 9.166917 15.928874 11 6 0 4.932431 7.573712 1.431014 12 6 0 4.726895 6.044473 2.835258 13 6 0 4.432864 7.515260 4.852070 14 6 0 2.936207 7.293471 5.171723 15 6 0 2.054725 8.057734 4.143422 16 6 0 1.276309 7.346439 3.231453 17 6 0 0.556284 8.057454 2.289042 18 6 0 0.540336 9.448896 2.264291 19 6 0 1.343770 10.158569 3.141663 20 6 0 2.091776 9.443503 4.033641 21 6 0 2.580964 7.822246 6.499323 22 6 0 2.227445 7.106036 7.620355 23 6 0 1.797221 5.503446 9.373218 24 6 0 1.660096 6.849270 9.749258 25 6 0 1.279788 7.324117 11.084756 26 6 0 1.086484 6.437883 12.147353 27 6 0 0.724816 6.907749 13.396099 28 6 0 0.552451 8.280025 13.595322 29 6 0 0.745392 9.175290 12.538746 30 6 0 1.106492 8.695442 11.294962 31 6 0 0.178050 8.769361 14.883571 32 1 0 5.059819 8.087026 0.492434 33 1 0 4.632978 5.108144 3.356889 34 1 0 1.257844 6.267794 3.199753 35 1 0 -0.142536 9.934037 1.572885 36 1 0 2.587619 8.896363 6.618275 37 1 0 1.651074 4.629206 9.985856 38 1 0 1.220119 5.374662 12.011975 39 1 0 0.576796 6.220015 14.215286 40 1 0 0.611294 10.235029 12.697883 41 1 0 1.257292 9.376955 10.471278 42 1 0 4.710498 8.546187 5.035055 43 1 0 5.017461 6.852200 5.486247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097553 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802506 4.447516 4.551040 0.965040 0.000000 6 N 6.820098 5.201082 5.442401 4.153633 4.669561 7 N 6.482606 5.219692 3.477659 4.011248 4.631931 8 N 5.300234 5.311403 3.620188 2.864829 3.618094 9 N 2.598499 7.661130 4.711920 4.189777 4.256066 10 N 9.320468 14.636252 11.544797 11.680800 11.610011 11 C 7.234263 5.127255 4.677166 4.576486 5.108326 12 C 5.566053 5.288921 4.853441 3.001309 3.659334 13 C 4.244606 5.769448 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407841 1.951935 15 C 4.525941 3.608988 2.354272 2.456200 2.518072 16 C 5.044410 2.343300 3.623751 2.777733 2.479682 17 C 6.334118 1.349196 4.078959 4.160386 3.810282 18 C 7.066173 2.369977 3.618088 5.045523 4.813179 19 C 6.731101 3.630053 2.369978 4.889199 4.850761 20 C 5.542343 4.055062 1.377704 3.755267 3.872343 21 C 2.802119 5.818187 2.842038 2.389656 2.695613 22 C 1.766696 6.674967 4.149598 2.851902 2.985377 23 C 1.676672 8.421577 6.558084 4.406595 4.362183 24 C 2.557422 8.563418 6.027479 4.878976 4.871116 25 C 3.983281 9.791746 7.034749 6.335241 6.302356 26 C 4.662694 10.858518 8.382766 7.271430 7.204839 27 C 6.038253 12.035556 9.398713 8.609342 8.534537 28 C 6.742910 12.248058 9.257796 9.101989 9.044020 29 C 6.300935 11.319595 8.061174 8.380897 8.351023 30 C 4.997654 10.063860 6.858334 7.001795 6.988530 31 C 8.164958 13.557432 10.503128 10.525013 10.459196 32 H 8.267717 5.377583 5.230341 5.589802 6.057716 33 H 5.022001 5.672086 5.466395 2.678214 3.331078 34 H 4.755611 2.554570 4.517278 2.435830 1.978159 35 H 8.062650 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103329 2.176102 3.367520 3.652130 37 H 2.407667 9.193592 7.622200 5.176937 5.088251 38 H 4.369170 10.884757 8.760422 7.109262 7.028654 39 H 6.719698 12.885102 10.419442 9.386715 9.295449 40 H 7.134815 11.680299 8.199586 9.014189 8.996259 41 H 4.954690 9.399878 5.924766 6.578885 6.597041 42 H 4.880713 6.212796 2.330436 3.293185 4.059507 43 H 3.899185 6.636991 3.885086 2.490561 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961772 6.874577 6.015459 0.000000 10 N 15.518758 14.279686 13.503657 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781471 14.308883 13 C 3.585227 2.425917 1.439071 4.668408 12.091643 14 C 4.258276 3.350298 2.454870 3.766078 11.340366 15 C 4.259972 3.190858 2.854705 4.638496 12.036744 16 C 4.138706 3.715838 3.435679 5.582427 12.903698 17 C 4.758302 4.280019 4.388511 6.623833 13.701882 18 C 5.457831 4.463516 4.867101 6.864464 13.683731 19 C 5.530367 4.019483 4.467484 6.156777 12.909558 20 C 4.938459 3.329321 3.468720 5.041666 12.103392 21 C 5.697680 4.545096 3.747187 2.370522 9.902164 22 C 6.694361 5.791321 4.835841 1.340661 8.877948 23 C 8.450486 7.932158 6.804230 2.298064 7.752217 24 C 8.842344 7.968568 6.989949 1.332645 6.837374 25 C 10.262442 9.269792 8.351271 2.430962 5.370098 26 C 11.269231 10.438364 9.436130 3.704618 4.818498 27 C 12.583724 11.653966 10.700475 4.843756 3.498982 28 C 12.974710 11.826410 10.995215 5.043823 2.586985 29 C 12.117566 10.814573 10.085956 4.204694 3.500366 30 C 10.749776 9.497693 8.737534 2.823694 4.818168 31 C 14.377154 13.174346 12.375906 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865740 16.320041 33 H 2.146638 3.226606 2.126069 6.599994 14.041987 34 H 3.986619 4.119349 3.586009 5.788202 13.128243 35 H 6.246954 5.343552 5.862461 7.799069 14.376479 36 H 6.182183 4.674794 4.144178 2.545855 9.701794 37 H 9.183065 8.835873 7.652648 3.329589 7.685616 38 H 11.127254 10.504567 9.411461 4.059603 5.615661 39 H 13.387683 12.560089 11.556555 5.802916 3.480617 40 H 12.604451 11.153052 10.533930 4.841950 3.481944 41 H 10.143185 8.746788 8.094940 2.463343 5.634118 42 H 4.202122 2.490420 2.046795 4.746051 11.935385 43 H 4.000006 3.233960 2.078026 4.609264 11.868561 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249276 3.197754 1.546399 0.000000 15 C 3.984046 3.592354 2.540080 1.555157 0.000000 16 C 4.081723 3.709262 3.552287 2.553961 1.394116 17 C 4.485630 4.663093 4.678778 3.815436 2.384124 18 C 4.847800 5.426175 5.058392 4.340417 2.785649 19 C 4.741971 5.335279 4.410791 3.855618 2.433616 20 C 4.282417 4.464681 3.141439 2.575060 1.390604 21 C 5.592756 4.603354 2.497442 1.472522 2.425417 22 C 6.770790 5.501937 3.562967 2.556026 3.608964 23 C 8.786020 7.184749 5.606673 4.706807 5.825930 24 C 8.968064 7.606336 5.666942 4.772798 5.748175 25 C 10.324671 9.031847 6.987474 6.140734 7.022880 26 C 11.442086 10.006122 8.098157 7.267250 8.223401 27 C 12.700818 11.326661 9.333762 8.525220 9.418235 28 C 12.948108 11.755963 9.596193 8.809801 9.573122 29 C 11.978232 10.945869 8.685513 7.912896 8.569991 30 C 10.639246 9.576093 7.346321 6.542739 7.242261 31 C 14.317995 13.163542 10.968464 10.203218 10.926075 32 H 1.077335 3.125969 4.441443 5.199539 4.728759 33 H 3.142880 1.075933 2.840743 3.308823 3.995760 34 H 4.282108 3.495288 3.790393 2.785244 2.174722 35 H 5.598798 6.358745 6.126812 5.422442 3.867315 36 H 5.844247 5.198172 2.903765 2.187073 2.666865 37 H 9.624070 7.911681 6.513326 5.650287 6.786145 38 H 11.426890 9.846739 8.134380 7.308614 8.355212 39 H 13.573565 12.114421 10.208660 9.407718 10.344270 40 H 12.357069 11.479124 9.141023 8.408392 8.944434 41 H 9.923946 9.025098 6.717564 5.936745 6.512910 42 H 3.739528 3.331359 1.083224 2.176254 2.843717 43 H 4.119796 2.786503 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550702 4.677725 4.974500 4.273515 2.991215 22 C 4.497211 5.667527 6.084632 5.491587 4.283302 23 C 6.433447 7.632066 8.226979 7.791538 6.642431 24 C 6.547996 7.637600 8.002290 7.396745 6.291635 25 C 7.853335 8.855836 9.102861 8.433916 7.407385 26 C 8.964083 10.004520 10.345984 9.747418 8.710723 27 C 10.189043 11.167673 11.419658 10.775175 9.795624 28 C 10.430980 11.308471 11.391167 10.650545 9.754433 29 C 9.500119 10.312213 10.280142 9.467316 8.615190 30 C 8.177336 9.045239 9.079716 8.286937 7.365947 31 C 11.789942 12.620302 12.642754 11.881128 11.038016 32 H 4.729232 4.848762 5.041815 5.011858 4.815543 33 H 4.036449 5.143749 6.065115 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948716 4.855136 4.842916 3.902199 2.688039 37 H 7.290114 8.496610 9.169826 8.804048 7.668151 38 H 8.999368 10.108090 10.586729 10.078864 8.998282 39 H 11.063577 12.066975 12.379551 11.778183 10.786656 40 H 9.919651 10.634323 10.463406 9.584556 8.825386 41 H 7.519203 8.317540 8.238558 7.371679 6.491838 42 H 4.060299 5.003692 5.087462 4.185638 2.943757 43 H 4.395974 5.619329 6.096596 5.470389 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792431 3.598290 2.551851 1.467538 0.000000 26 C 6.004180 4.716136 3.012332 2.499826 1.397100 27 C 7.200493 5.971301 4.393824 3.765317 2.413226 28 C 7.394433 6.315386 5.204326 4.250429 2.783114 29 C 6.455593 5.537948 4.960781 3.745437 2.413816 30 C 5.092612 4.157582 3.789333 2.470633 1.398124 31 C 8.773063 7.727935 6.606959 5.678413 4.211122 32 H 6.503656 7.732524 9.807535 9.938760 11.272442 33 H 4.631630 5.287277 6.662881 7.261675 8.710588 34 H 3.879965 4.602661 6.243943 6.587559 7.955474 35 H 6.012229 7.084228 9.178125 8.922911 9.965459 36 H 1.080704 2.083065 4.441432 3.854081 4.912416 37 H 4.818310 3.473108 1.077488 2.232654 2.933936 38 H 6.183195 4.826872 2.704195 2.736410 2.159553 39 H 8.131416 6.855859 5.044654 4.638417 3.393148 40 H 6.937093 6.179307 5.903194 4.610612 3.394477 41 H 4.466056 3.771742 4.062183 2.659465 2.142663 42 H 2.683857 3.863077 6.046909 5.865850 7.061311 43 H 2.811376 3.521795 5.224713 5.426341 6.748053 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423534 13.663363 13.857824 12.841815 11.519270 33 H 9.571733 10.922364 11.468960 10.768541 9.397755 34 H 8.950857 10.230304 10.611999 9.794535 8.452739 35 H 11.205041 12.235158 12.155565 11.027883 9.879928 36 H 6.234439 7.305033 7.293900 6.206736 4.909736 37 H 2.874395 4.204696 5.250115 5.291917 4.306345 38 H 1.080104 2.124025 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256101 9.406231 9.520419 8.510183 7.224789 43 H 7.745617 8.999758 9.366542 8.566508 7.241160 31 32 33 34 35 31 C 0.000000 32 H 15.211905 0.000000 33 H 12.888571 4.154640 0.000000 34 H 11.997308 5.009410 3.572255 0.000000 35 H 13.365388 5.625239 7.019789 4.248423 0.000000 36 H 8.610300 6.655278 5.400993 4.512645 5.829791 37 H 6.580144 10.663072 7.284526 6.992195 10.106252 38 H 4.566832 12.441866 9.307478 8.857447 11.472547 39 H 2.665477 14.556782 11.644469 11.036670 13.196276 40 H 2.667042 13.167242 11.389163 10.313654 11.154570 41 H 4.582822 10.756415 8.957261 7.908347 9.025035 42 H 10.843715 4.579111 3.826537 4.525508 6.120840 43 H 10.742677 5.144391 2.779159 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585168 2.201497 0.000000 39 H 8.301857 4.644656 2.446031 0.000000 40 H 6.531425 6.313595 4.946141 4.292323 0.000000 41 H 4.104433 4.788718 4.288762 4.944385 2.472119 42 H 2.671296 7.015215 8.421326 10.333209 8.852942 43 H 3.371086 6.043239 7.693378 9.814036 9.103050 41 42 43 41 H 0.000000 42 H 6.493638 0.000000 43 H 6.735265 1.779717 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): 0.3356622 0.0584122 0.0556087 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 2821.9891005498 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 = 2821.9539104273 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 766. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2120 1824. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 766. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2959 850. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.46D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001220 -0.000000263 -0.000000572 2 9 -0.000001743 0.000002886 0.000000625 3 9 0.000001052 0.000000000 0.000000405 4 8 -0.000001631 0.000000079 -0.000000591 5 1 -0.000001761 0.000000693 -0.000000358 6 7 -0.000002466 -0.000000420 -0.000001130 7 7 -0.000000862 -0.000000650 -0.000000614 8 7 -0.000001228 -0.000000773 -0.000000813 9 7 0.000000610 -0.000000296 0.000000109 10 7 0.000003632 -0.000000760 0.000001055 11 6 -0.000001570 -0.000000434 -0.000000806 12 6 -0.000002166 -0.000000645 -0.000001137 13 6 -0.000000642 -0.000000956 -0.000000687 14 6 -0.000000697 -0.000000046 -0.000000317 15 6 -0.000000488 0.000000720 0.000000161 16 6 -0.000001205 0.000001493 0.000000213 17 6 -0.000001041 0.000002187 0.000000579 18 6 -0.000000152 0.000002195 0.000000924 19 6 0.000000558 0.000001528 0.000000856 20 6 0.000000344 0.000000711 0.000000482 21 6 0.000000031 -0.000000161 -0.000000046 22 6 -0.000000106 -0.000000222 -0.000000123 23 6 -0.000000604 -0.000000376 -0.000000427 24 6 0.000000355 -0.000000372 -0.000000054 25 6 0.000001029 -0.000000466 0.000000186 26 6 0.000000769 -0.000000607 0.000000026 27 6 0.000001427 -0.000000686 0.000000249 28 6 0.000002382 -0.000000617 0.000000651 29 6 0.000002670 -0.000000478 0.000000805 30 6 0.000001992 -0.000000404 0.000000579 31 6 0.000003079 -0.000000701 0.000000862 32 1 -0.000001540 -0.000000279 -0.000000714 33 1 -0.000002631 -0.000000713 -0.000001332 34 1 -0.000001928 0.000001507 -0.000000064 35 1 -0.000000027 0.000002814 0.000001255 36 1 0.000000756 -0.000000208 0.000000200 37 1 -0.000001020 -0.000000430 -0.000000598 38 1 0.000000035 -0.000000652 -0.000000270 39 1 0.000001228 -0.000000788 0.000000116 40 1 0.000003394 -0.000000432 0.000001108 41 1 0.000002196 -0.000000299 0.000000711 42 1 0.000000078 -0.000001186 -0.000000500 43 1 -0.000000890 -0.000001493 -0.000001007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003632 RMS 0.000001160 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 0.000000013 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= 5.46D-12 DEPred=-3.52D-12 R=-1.55D+00 Trust test=-1.55D+00 RLast= 8.56D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00089 0.00346 0.00512 0.00618 0.00961 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01973 0.02088 0.02119 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02326 0.02383 0.02478 0.02504 0.02517 Eigenvalues --- 0.02724 0.02939 0.03939 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07141 0.07338 Eigenvalues --- 0.07947 0.08365 0.09125 0.11870 0.12707 Eigenvalues --- 0.14211 0.15808 0.15870 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16099 Eigenvalues --- 0.16142 0.16756 0.20178 0.21427 0.22088 Eigenvalues --- 0.22718 0.23006 0.23188 0.23739 0.23818 Eigenvalues --- 0.24025 0.24399 0.24804 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33117 0.34248 0.34730 Eigenvalues --- 0.34949 0.35365 0.35519 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38014 0.40979 Eigenvalues --- 0.41089 0.41391 0.42084 0.42497 0.42970 Eigenvalues --- 0.44026 0.45216 0.45580 0.46210 0.46382 Eigenvalues --- 0.46631 0.47178 0.47474 0.47844 0.49753 Eigenvalues --- 0.50297 0.52079 0.52447 0.52611 0.53458 Eigenvalues --- 0.53977 0.54752 0.55082 0.57035 0.57640 Eigenvalues --- 0.60902 0.67164 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-3.74276241D-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= 8.93653451D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003176 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 3.33857 -0.00000 0.00000 -0.00000 -0.00000 3.33857 R2 3.16845 -0.00000 0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 0.00000 0.00000 -0.00000 -0.00000 2.54961 R4 2.60348 0.00000 0.00000 0.00000 0.00000 2.60348 R5 1.82366 -0.00000 0.00000 -0.00000 -0.00000 1.82366 R6 2.66043 0.00000 0.00000 -0.00000 -0.00000 2.66043 R7 2.56481 -0.00000 0.00000 0.00000 0.00000 2.56481 R8 2.49036 -0.00000 0.00000 -0.00000 -0.00000 2.49036 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48893 -0.00000 0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 0.00000 0.00000 0.00000 0.00000 2.53972 R12 2.71945 -0.00000 0.00000 -0.00000 -0.00000 2.71945 R13 2.53348 -0.00000 0.00000 -0.00000 -0.00000 2.53348 R14 2.51833 -0.00000 0.00000 0.00000 0.00000 2.51833 R15 2.19015 0.00000 0.00000 0.00000 0.00000 2.19015 R16 2.03587 -0.00000 0.00000 -0.00000 -0.00000 2.03587 R17 2.03322 -0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92227 0.00000 0.00000 -0.00000 -0.00000 2.92227 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05588 0.00000 0.00000 -0.00000 -0.00000 2.05588 R21 2.93882 -0.00000 0.00000 -0.00000 -0.00000 2.93882 R22 2.78266 0.00000 0.00000 0.00000 0.00000 2.78266 R23 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R24 2.62786 0.00000 0.00000 0.00000 0.00000 2.62786 R25 2.61310 0.00000 0.00000 -0.00000 -0.00000 2.61310 R26 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R27 2.63003 0.00000 0.00000 0.00000 0.00000 2.63003 R28 2.61775 0.00000 0.00000 0.00000 0.00000 2.61775 R29 2.05252 -0.00000 0.00000 -0.00000 -0.00000 2.05252 R30 2.58171 0.00000 0.00000 0.00000 0.00000 2.58171 R31 2.60113 -0.00000 0.00000 0.00000 0.00000 2.60113 R32 2.04223 -0.00000 0.00000 -0.00000 -0.00000 2.04223 R33 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R34 2.03616 -0.00000 0.00000 -0.00000 -0.00000 2.03616 R35 2.77325 0.00000 0.00000 0.00000 0.00000 2.77325 R36 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R37 2.64207 0.00000 0.00000 0.00000 0.00000 2.64207 R38 2.61230 0.00000 0.00000 -0.00000 -0.00000 2.61230 R39 2.04110 -0.00000 0.00000 -0.00000 -0.00000 2.04110 R40 2.64058 0.00000 0.00000 -0.00000 -0.00000 2.64058 R41 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R42 2.64229 0.00000 0.00000 -0.00000 -0.00000 2.64229 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61004 0.00000 0.00000 -0.00000 -0.00000 2.61004 R45 2.04086 0.00000 0.00000 -0.00000 -0.00000 2.04086 R46 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 A1 1.55281 -0.00000 0.00000 0.00000 0.00000 1.55281 A2 1.90712 0.00000 0.00000 0.00000 0.00000 1.90712 A3 1.78887 -0.00000 0.00000 -0.00000 -0.00000 1.78887 A4 1.78510 0.00000 0.00000 0.00000 0.00000 1.78510 A5 1.91589 -0.00000 0.00000 -0.00000 -0.00000 1.91589 A6 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A7 2.25339 0.00000 0.00000 0.00000 0.00000 2.25339 A8 1.95723 -0.00000 0.00000 0.00000 0.00000 1.95723 A9 2.01034 -0.00000 0.00000 -0.00000 -0.00000 2.01034 A10 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 -0.00000 0.00000 -0.00000 -0.00000 2.12192 A12 1.92446 0.00000 0.00000 0.00000 0.00000 1.92446 A13 2.21970 -0.00000 0.00000 -0.00000 -0.00000 2.21970 A14 2.13902 -0.00000 0.00000 0.00000 0.00000 2.13902 A15 1.92989 0.00000 0.00000 -0.00000 -0.00000 1.92989 A16 1.87877 -0.00000 0.00000 0.00000 0.00000 1.87877 A17 1.91740 0.00000 0.00000 -0.00000 -0.00000 1.91740 A18 1.92798 -0.00000 0.00000 0.00000 0.00000 1.92798 A19 1.88826 -0.00000 0.00000 -0.00000 -0.00000 1.88826 A20 1.92181 -0.00000 0.00000 -0.00000 -0.00000 1.92181 A21 1.83125 0.00000 0.00000 -0.00000 -0.00000 1.83125 A22 1.95281 -0.00000 0.00000 -0.00000 -0.00000 1.95281 A23 1.95658 -0.00000 0.00000 0.00000 0.00000 1.95658 A24 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A25 1.94803 0.00000 0.00000 0.00000 0.00000 1.94803 A26 1.85764 0.00000 0.00000 -0.00000 -0.00000 1.85764 A27 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A28 2.12566 0.00000 0.00000 0.00000 0.00000 2.12566 A29 2.06198 -0.00000 0.00000 0.00000 0.00000 2.06198 A30 2.06487 0.00000 0.00000 -0.00000 -0.00000 2.06487 A31 2.13967 -0.00000 0.00000 0.00000 0.00000 2.13967 A32 2.07712 -0.00000 0.00000 0.00000 0.00000 2.07712 A33 2.06157 -0.00000 0.00000 0.00000 0.00000 2.06157 A34 2.08879 0.00000 0.00000 0.00000 0.00000 2.08879 A35 2.13195 0.00000 0.00000 -0.00000 -0.00000 2.13195 A36 2.08780 0.00000 0.00000 0.00000 0.00000 2.08780 A37 2.05453 -0.00000 0.00000 -0.00000 -0.00000 2.05453 A38 2.14004 -0.00000 0.00000 -0.00000 -0.00000 2.14004 A39 2.05210 -0.00000 0.00000 -0.00000 -0.00000 2.05210 A40 2.03362 0.00000 0.00000 -0.00000 -0.00000 2.03362 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.16342 0.00000 0.00000 0.00000 0.00000 2.16342 A43 2.22609 -0.00000 0.00000 -0.00000 -0.00000 2.22609 A44 2.04278 0.00000 0.00000 -0.00000 -0.00000 2.04278 A45 2.01429 0.00000 0.00000 0.00000 0.00000 2.01429 A46 1.96825 0.00000 0.00000 -0.00000 -0.00000 1.96825 A47 2.19335 0.00000 0.00000 0.00000 0.00000 2.19335 A48 2.12024 -0.00000 0.00000 0.00000 0.00000 2.12024 A49 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A50 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10017 A51 2.22961 0.00000 0.00000 0.00000 0.00000 2.22961 A52 1.99306 -0.00000 0.00000 -0.00000 -0.00000 1.99306 A53 2.10157 -0.00000 0.00000 -0.00000 -0.00000 2.10157 A54 2.18851 0.00000 0.00000 0.00000 0.00000 2.18851 A55 2.12087 0.00000 0.00000 0.00000 0.00000 2.12087 A56 2.07865 -0.00000 0.00000 -0.00000 -0.00000 2.07865 A57 2.08366 -0.00000 0.00000 -0.00000 -0.00000 2.08366 A58 2.10324 0.00000 0.00000 0.00000 0.00000 2.10324 A59 2.10828 0.00000 0.00000 0.00000 0.00000 2.10828 A60 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07165 A61 2.08848 0.00000 0.00000 0.00000 0.00000 2.08848 A62 2.09983 -0.00000 0.00000 -0.00000 -0.00000 2.09983 A63 2.09488 0.00000 0.00000 0.00000 0.00000 2.09488 A64 2.09907 -0.00000 0.00000 -0.00000 -0.00000 2.09907 A65 2.09150 0.00000 0.00000 0.00000 0.00000 2.09150 A66 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A67 2.08761 0.00000 0.00000 0.00000 0.00000 2.08761 A68 2.09416 0.00000 0.00000 -0.00000 -0.00000 2.09416 A69 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A70 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A71 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A73 3.14200 0.00000 0.00000 -0.00000 -0.00000 3.14200 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00594 0.00000 0.00000 0.00000 0.00000 -0.00594 D2 3.08046 0.00000 0.00000 0.00000 0.00000 3.08046 D3 0.00231 -0.00000 0.00000 0.00000 0.00000 0.00231 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13793 D5 -2.84931 -0.00000 0.00000 -0.00000 -0.00000 -2.84932 D6 -0.76889 0.00000 0.00000 -0.00000 -0.00000 -0.76889 D7 1.31659 -0.00000 0.00000 -0.00000 -0.00000 1.31659 D8 0.00314 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0.00000 -0.00000 -0.00000 0.00804 D27 -3.08098 -0.00000 0.00000 -0.00000 -0.00000 -3.08098 D28 -0.00635 0.00000 0.00000 0.00000 0.00000 -0.00634 D29 -3.13879 0.00000 0.00000 -0.00000 -0.00000 -3.13879 D30 1.21141 0.00000 0.00000 0.00000 0.00000 1.21141 D31 -0.89141 0.00000 0.00000 0.00000 0.00000 -0.89141 D32 -2.94889 0.00000 0.00000 0.00000 0.00000 -2.94889 D33 -2.99383 -0.00000 0.00000 0.00000 0.00000 -2.99383 D34 1.18653 0.00000 0.00000 0.00000 0.00000 1.18653 D35 -0.87095 -0.00000 0.00000 0.00000 0.00000 -0.87095 D36 -0.88908 -0.00000 0.00000 0.00000 0.00000 -0.88908 D37 -2.99190 0.00000 0.00000 0.00000 0.00000 -2.99190 D38 1.23380 -0.00000 0.00000 0.00000 0.00000 1.23380 D39 -0.06905 -0.00000 0.00000 0.00000 0.00000 -0.06905 D40 -3.12420 -0.00000 0.00000 0.00000 0.00000 -3.12420 D41 1.95869 -0.00000 0.00000 0.00000 0.00000 1.95869 D42 -1.09646 -0.00000 0.00000 0.00000 0.00000 -1.09646 D43 -2.21183 0.00000 0.00000 0.00000 0.00000 -2.21183 D44 1.01621 0.00000 0.00000 0.00000 0.00000 1.01622 D45 0.10710 -0.00000 0.00000 -0.00000 -0.00000 0.10710 D46 -3.02570 -0.00000 0.00000 -0.00000 -0.00000 -3.02571 D47 -1.94156 -0.00000 0.00000 -0.00000 -0.00000 -1.94156 D48 1.20882 -0.00000 0.00000 -0.00000 -0.00000 1.20882 D49 2.24751 -0.00000 0.00000 -0.00000 -0.00000 2.24751 D50 -0.88530 -0.00000 0.00000 -0.00000 -0.00000 -0.88530 D51 -3.08673 -0.00000 0.00000 -0.00000 -0.00000 -3.08673 D52 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D53 -0.02846 -0.00000 0.00000 0.00000 0.00000 -0.02846 D54 3.05321 0.00000 0.00000 0.00000 0.00000 3.05321 D55 0.03888 0.00000 0.00000 0.00000 0.00000 0.03888 D56 3.13427 0.00000 0.00000 0.00000 0.00000 3.13427 D57 -3.01772 0.00000 0.00000 0.00000 0.00000 -3.01772 D58 0.07767 -0.00000 0.00000 0.00000 0.00000 0.07767 D59 3.13592 0.00000 0.00000 0.00000 0.00000 3.13592 D60 -0.05089 0.00000 0.00000 -0.00000 -0.00000 -0.05089 D61 0.05206 -0.00000 0.00000 -0.00000 -0.00000 0.05206 D62 -3.13475 -0.00000 0.00000 -0.00000 -0.00000 -3.13475 D63 -3.10158 -0.00000 0.00000 -0.00000 -0.00000 -3.10158 D64 0.08206 -0.00000 0.00000 0.00000 0.00000 0.08206 D65 0.08592 -0.00000 0.00000 0.00000 0.00000 0.08592 D66 -3.01363 0.00000 0.00000 0.00000 0.00000 -3.01363 D67 -0.03782 -0.00000 0.00000 -0.00000 -0.00000 -0.03782 D68 3.05958 -0.00000 0.00000 -0.00000 -0.00000 3.05958 D69 3.05048 0.00000 0.00000 -0.00000 -0.00000 3.05048 D70 -0.04363 0.00000 0.00000 -0.00000 -0.00000 -0.04363 D71 0.08518 -0.00000 0.00000 0.00000 0.00000 0.08518 D72 -3.11610 0.00000 0.00000 0.00000 0.00000 -3.11610 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01683 -0.00000 0.00000 0.00000 0.00000 0.01683 D75 0.00174 0.00000 0.00000 -0.00000 -0.00000 0.00174 D76 3.13365 -0.00000 0.00000 0.00000 0.00000 3.13365 D77 -3.13332 0.00000 0.00000 -0.00001 -0.00001 -3.13333 D78 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D79 -3.08871 -0.00000 0.00000 -0.00005 -0.00005 -3.08876 D80 0.05394 -0.00000 0.00000 -0.00005 -0.00005 0.05389 D81 0.06312 -0.00000 0.00000 -0.00005 -0.00005 0.06307 D82 -3.07742 -0.00000 0.00000 -0.00005 -0.00005 -3.07747 D83 -3.13849 0.00000 0.00000 0.00000 0.00000 -3.13849 D84 0.00762 -0.00000 0.00000 -0.00000 -0.00000 0.00762 D85 0.00205 0.00000 0.00000 -0.00000 -0.00000 0.00205 D86 -3.13503 -0.00000 0.00000 -0.00000 -0.00000 -3.13503 D87 3.13865 0.00000 0.00000 -0.00000 -0.00000 3.13865 D88 -0.00152 -0.00000 0.00000 -0.00000 -0.00000 -0.00152 D89 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D90 3.14110 -0.00000 0.00000 0.00000 0.00000 3.14110 D91 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13655 0.00000 0.00000 0.00000 0.00000 3.13655 D94 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00379 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14090 0.00000 0.00000 -0.00000 -0.00000 3.14090 D97 3.13939 0.00000 0.00000 0.00000 0.00000 3.13939 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00193 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D106 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000196 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-5.240947D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232998 5.345030 7.761934 2 9 0 -0.190510 7.364945 1.404124 3 9 0 2.984915 10.101591 4.850506 4 8 0 2.750461 5.900376 5.089310 5 1 0 1.807522 5.708601 5.015880 6 7 0 4.881590 6.221712 1.538578 7 7 0 4.823720 8.230834 2.567274 8 7 0 4.701907 7.230231 3.467402 9 7 0 1.897491 7.717778 8.766771 10 7 0 -0.126128 9.166921 15.928867 11 6 0 4.932422 7.573725 1.431009 12 6 0 4.726903 6.044485 2.835254 13 6 0 4.432869 7.515271 4.852067 14 6 0 2.936214 7.293472 5.171724 15 6 0 2.054723 8.057728 4.143425 16 6 0 1.276309 7.346427 3.231460 17 6 0 0.556276 8.057436 2.289051 18 6 0 0.540318 9.448879 2.264298 19 6 0 1.343751 10.158558 3.141666 20 6 0 2.091766 9.443497 4.033642 21 6 0 2.580970 7.822247 6.499324 22 6 0 2.227455 7.106035 7.620356 23 6 0 1.797238 5.503446 9.373221 24 6 0 1.660103 6.849269 9.749259 25 6 0 1.279791 7.324116 11.084756 26 6 0 1.086430 6.437879 12.147339 27 6 0 0.724757 6.907747 13.396083 28 6 0 0.552446 8.280027 13.595319 29 6 0 0.745444 9.175296 12.538756 30 6 0 1.106547 8.695446 11.294974 31 6 0 0.178040 8.769365 14.883566 32 1 0 5.059802 8.087038 0.492428 33 1 0 4.632995 5.108155 3.356886 34 1 0 1.257851 6.267782 3.199761 35 1 0 -0.142559 9.934014 1.572894 36 1 0 2.587619 8.896364 6.618275 37 1 0 1.651100 4.629204 9.985859 38 1 0 1.220019 5.374653 12.011952 39 1 0 0.576692 6.220009 14.215260 40 1 0 0.611387 10.235039 12.697902 41 1 0 1.257390 9.376962 10.471300 42 1 0 4.710496 8.546199 5.035050 43 1 0 5.017472 6.852214 5.486242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097549 0.000000 3 F 5.627315 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802503 4.447515 4.551040 0.965040 0.000000 6 N 6.820100 5.201082 5.442398 4.153633 4.669562 7 N 6.482607 5.219692 3.477655 4.011247 4.631931 8 N 5.300236 5.311404 3.620186 2.864829 3.618095 9 N 2.598499 7.661124 4.711920 4.189777 4.256063 10 N 9.320469 14.636237 11.544795 11.680800 11.610008 11 C 7.234265 5.127255 4.677163 4.576486 5.108326 12 C 5.566056 5.288922 4.853440 3.001310 3.659335 13 C 4.244609 5.769449 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407840 1.951935 15 C 4.525939 3.608988 2.354272 2.456200 2.518072 16 C 5.044407 2.343300 3.623751 2.777732 2.479681 17 C 6.334114 1.349196 4.078959 4.160386 3.810282 18 C 7.066169 2.369977 3.618087 5.045522 4.813179 19 C 6.731099 3.630053 2.369978 4.889199 4.850761 20 C 5.542341 4.055062 1.377705 3.755267 3.872343 21 C 2.802119 5.818186 2.842039 2.389656 2.695612 22 C 1.766696 6.674963 4.149599 2.851902 2.985375 23 C 1.676672 8.421569 6.558084 4.406595 4.362180 24 C 2.557422 8.563409 6.027480 4.878976 4.871112 25 C 3.983282 9.791735 7.034749 6.335241 6.302352 26 C 4.662695 10.858485 8.382769 7.271430 7.204827 27 C 6.038254 12.035524 9.398715 8.609341 8.534526 28 C 6.742911 12.248045 9.257795 9.101989 9.044016 29 C 6.300935 11.319603 8.061169 8.380897 8.351027 30 C 4.997655 10.063871 6.858329 7.001795 6.988536 31 C 8.164959 13.557418 10.503126 10.525013 10.459192 32 H 8.267717 5.377582 5.230337 5.589801 6.057715 33 H 5.022005 5.672088 5.466395 2.678216 3.331080 34 H 4.755607 2.554570 4.517278 2.435830 1.978158 35 H 8.062646 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103328 2.176103 3.367521 3.652130 37 H 2.407666 9.193584 7.622200 5.176936 5.088247 38 H 4.369171 10.884708 8.760429 7.109262 7.028634 39 H 6.719699 12.885057 10.419445 9.386714 9.295433 40 H 7.134816 11.680321 8.199578 9.014190 8.996268 41 H 4.954691 9.399910 5.924758 6.578885 6.597055 42 H 4.880715 6.212798 2.330436 3.293185 4.059507 43 H 3.899189 6.636991 3.885086 2.490560 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961774 6.874577 6.015461 0.000000 10 N 15.518760 14.279686 13.503660 7.582260 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781474 14.308887 13 C 3.585227 2.425917 1.439071 4.668411 12.091647 14 C 4.258275 3.350297 2.454870 3.766078 11.340365 15 C 4.259971 3.190856 2.854705 4.638493 12.036739 16 C 4.138706 3.715837 3.435680 5.582423 12.903689 17 C 4.758301 4.280018 4.388512 6.623828 13.701870 18 C 5.457830 4.463514 4.867102 6.864459 13.683717 19 C 5.530366 4.019481 4.467484 6.156773 12.909548 20 C 4.938457 3.329319 3.468719 5.041663 12.103386 21 C 5.697680 4.545095 3.747187 2.370522 9.902162 22 C 6.694362 5.791321 4.835842 1.340661 8.877948 23 C 8.450489 7.932159 6.804233 2.298064 7.752219 24 C 8.842346 7.968570 6.989953 1.332645 6.837375 25 C 10.262444 9.269793 8.351274 2.430962 5.370098 26 C 11.269241 10.438375 9.436144 3.704619 4.818498 27 C 12.583733 11.653976 10.700488 4.843757 3.498982 28 C 12.974712 11.826411 10.995218 5.043822 2.586985 29 C 12.117561 10.814564 10.085948 4.204693 3.500366 30 C 10.749771 9.497683 8.737526 2.823692 4.818168 31 C 14.377156 13.174346 12.375908 6.440304 1.158976 32 H 2.146073 2.093179 3.116517 8.865739 16.320040 33 H 2.146638 3.226606 2.126069 6.599998 14.041992 34 H 3.986620 4.119349 3.586010 5.788197 13.128235 35 H 6.246954 5.343551 5.862461 7.799063 14.376462 36 H 6.182182 4.674792 4.144178 2.545855 9.701792 37 H 9.183066 8.835873 7.652650 3.329590 7.685620 38 H 11.127272 10.504588 9.411485 4.059605 5.615660 39 H 13.387696 12.560105 11.556574 5.802917 3.480617 40 H 12.604441 11.153036 10.533915 4.841947 3.481945 41 H 10.143173 8.746768 8.094921 2.463339 5.634117 42 H 4.202122 2.490420 2.046795 4.746054 11.935388 43 H 4.000006 3.233961 2.078026 4.609268 11.868569 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513405 0.000000 14 C 4.249275 3.197754 1.546399 0.000000 15 C 3.984045 3.592354 2.540081 1.555157 0.000000 16 C 4.081722 3.709263 3.552287 2.553961 1.394116 17 C 4.485629 4.663093 4.678778 3.815436 2.384124 18 C 4.847798 5.426175 5.058393 4.340417 2.785649 19 C 4.741969 5.335279 4.410792 3.855618 2.433616 20 C 4.282415 4.464680 3.141439 2.575060 1.390604 21 C 5.592755 4.603355 2.497443 1.472522 2.425417 22 C 6.770790 5.501939 3.562969 2.556026 3.608962 23 C 8.786021 7.184753 5.606677 4.706807 5.825927 24 C 8.968065 7.606340 5.666946 4.772798 5.748172 25 C 10.324672 9.031851 6.987478 6.140734 7.022876 26 C 11.442096 10.006135 8.098175 7.267252 8.223391 27 C 12.700826 11.326673 9.333777 8.525222 9.418224 28 C 12.948108 11.755967 9.596197 8.809801 9.573116 29 C 11.978225 10.945865 8.685504 7.912894 8.569992 30 C 10.639238 9.576087 7.346311 6.542736 7.242263 31 C 14.317995 13.163546 10.968468 10.203217 10.926069 32 H 1.077335 3.125969 4.441443 5.199538 4.728757 33 H 3.142880 1.075933 2.840743 3.308824 3.995762 34 H 4.282108 3.495290 3.790393 2.785244 2.174722 35 H 5.598797 6.358745 6.126812 5.422442 3.867315 36 H 5.844245 5.198172 2.903765 2.187073 2.666865 37 H 9.624071 7.911684 6.513328 5.650286 6.786142 38 H 11.426907 9.846761 8.134409 7.308619 8.355198 39 H 13.573578 12.114438 10.208682 9.407721 10.344257 40 H 12.357056 11.479114 9.141006 8.408388 8.944439 41 H 9.923930 9.025083 6.717540 5.936740 6.512920 42 H 3.739528 3.331358 1.083224 2.176254 2.843718 43 H 4.119797 2.786502 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550701 4.677724 4.974498 4.273515 2.991214 22 C 4.497208 5.667524 6.084629 5.491584 4.283300 23 C 6.433442 7.632059 8.226972 7.791534 6.642429 24 C 6.547990 7.637592 8.002283 7.396740 6.291632 25 C 7.853328 8.855826 9.102852 8.433910 7.407381 26 C 8.964063 10.004493 10.345959 9.747401 8.710714 27 C 10.189024 11.167647 11.419633 10.775157 9.795614 28 C 10.430971 11.308460 11.391155 10.650536 9.754427 29 C 9.500123 10.312219 10.280147 9.467317 8.615189 30 C 8.177342 9.045248 9.079724 8.286941 7.365947 31 C 11.789933 12.620290 12.642741 11.881118 11.038009 32 H 4.729231 4.848760 5.041812 5.011855 4.815539 33 H 4.036451 5.143751 6.065116 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948715 4.855135 4.842915 3.902198 2.688039 37 H 7.290108 8.496604 9.169820 8.804044 7.668148 38 H 8.999339 10.108051 10.586693 10.078841 8.998271 39 H 11.063550 12.066939 12.379516 11.778159 10.786644 40 H 9.919664 10.634340 10.463422 9.584564 8.825388 41 H 7.519223 8.317567 8.238583 7.371695 6.491845 42 H 4.060300 5.003694 5.087463 4.185639 2.943758 43 H 4.395974 5.619329 6.096597 5.470390 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515219 2.218117 1.404084 0.000000 25 C 4.792430 3.598290 2.551851 1.467539 0.000000 26 C 6.004182 4.716137 3.012333 2.499826 1.397100 27 C 7.200495 5.971301 4.393825 3.765318 2.413226 28 C 7.394432 6.315386 5.204328 4.250430 2.783114 29 C 6.455590 5.537947 4.960783 3.745437 2.413816 30 C 5.092608 4.157581 3.789335 2.470634 1.398124 31 C 8.773062 7.727935 6.606961 5.678414 4.211122 32 H 6.503655 7.732524 9.807536 9.938760 11.272442 33 H 4.631632 5.287280 6.662886 7.261680 8.710593 34 H 3.879963 4.602658 6.243937 6.587553 7.955467 35 H 6.012227 7.084224 9.178118 8.922902 9.965448 36 H 1.080704 2.083065 4.441432 3.854082 4.912416 37 H 4.818310 3.473108 1.077488 2.232655 2.933938 38 H 6.183201 4.826875 2.704195 2.736411 2.159554 39 H 8.131419 6.855860 5.044655 4.638417 3.393148 40 H 6.937088 6.179305 5.903196 4.610612 3.394477 41 H 4.466050 3.771739 4.062185 2.659465 2.142663 42 H 2.683857 3.863078 6.046912 5.865854 7.061315 43 H 2.811377 3.521798 5.224719 5.426348 6.748060 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785012 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423542 13.663370 13.857824 12.841808 11.519262 33 H 9.571748 10.922378 11.468965 10.768539 9.397751 34 H 8.950836 10.230285 10.611991 9.794540 8.452746 35 H 11.205011 12.235127 12.155550 11.027889 9.879937 36 H 6.234443 7.305035 7.293898 6.206731 4.909731 37 H 2.874396 4.204699 5.250119 5.291922 4.306349 38 H 1.080104 2.124024 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139423 1.079656 42 H 8.256121 9.406249 9.520422 8.510171 7.224775 43 H 7.745643 8.999782 9.366549 8.566498 7.241147 31 32 33 34 35 31 C 0.000000 32 H 15.211904 0.000000 33 H 12.888577 4.154640 0.000000 34 H 11.997299 5.009410 3.572257 0.000000 35 H 13.365372 5.625236 7.019790 4.248423 0.000000 36 H 8.610298 6.655276 5.400994 4.512644 5.829790 37 H 6.580149 10.663072 7.284530 6.992189 10.106245 38 H 4.566831 12.441881 9.307502 8.857416 11.472503 39 H 2.665477 14.556792 11.644488 11.036642 13.196233 40 H 2.667042 13.167229 11.389155 10.313667 11.154589 41 H 4.582822 10.756400 8.957249 7.908368 9.025065 42 H 10.843718 4.579111 3.826537 4.525509 6.120841 43 H 10.742684 5.144391 2.779158 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585175 2.201494 0.000000 39 H 8.301860 4.644658 2.446030 0.000000 40 H 6.531418 6.313601 4.946141 4.292323 0.000000 41 H 4.104423 4.788723 4.288762 4.944385 2.472119 42 H 2.671296 7.015217 8.421360 10.333236 8.852919 43 H 3.371087 6.043243 7.693421 9.814070 9.103029 41 42 43 41 H 0.000000 42 H 6.493607 0.000000 43 H 6.735234 1.779717 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): 0.3356619 0.0584122 0.0556087 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 2821.9892735925 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 = 2821.9540834680 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= 0.000048 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2539. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2904 546. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2539. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 3313 2645. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.46D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001185 -0.000000249 -0.000000583 2 9 -0.000001738 0.000002895 0.000000628 3 9 0.000001006 -0.000000038 0.000000369 4 8 -0.000001606 0.000000066 -0.000000588 5 1 -0.000001770 0.000000709 -0.000000371 6 7 -0.000002409 -0.000000427 -0.000001125 7 7 -0.000000821 -0.000000633 -0.000000607 8 7 -0.000001232 -0.000000801 -0.000000839 9 7 0.000000636 -0.000000283 0.000000107 10 7 0.000003637 -0.000000761 0.000001054 11 6 -0.000001632 -0.000000426 -0.000000807 12 6 -0.000002197 -0.000000646 -0.000001114 13 6 -0.000000646 -0.000000956 -0.000000663 14 6 -0.000000693 -0.000000093 -0.000000271 15 6 -0.000000510 0.000000798 0.000000134 16 6 -0.000001244 0.000001481 0.000000178 17 6 -0.000001030 0.000002189 0.000000585 18 6 -0.000000135 0.000002213 0.000000942 19 6 0.000000581 0.000001399 0.000000896 20 6 0.000000386 0.000000813 0.000000476 21 6 0.000000034 -0.000000179 -0.000000084 22 6 -0.000000107 -0.000000210 -0.000000155 23 6 -0.000000670 -0.000000376 -0.000000395 24 6 0.000000332 -0.000000387 -0.000000021 25 6 0.000001051 -0.000000465 0.000000197 26 6 0.000000778 -0.000000602 0.000000026 27 6 0.000001454 -0.000000679 0.000000245 28 6 0.000002388 -0.000000623 0.000000621 29 6 0.000002644 -0.000000482 0.000000802 30 6 0.000001981 -0.000000409 0.000000582 31 6 0.000003065 -0.000000689 0.000000885 32 1 -0.000001535 -0.000000279 -0.000000717 33 1 -0.000002638 -0.000000716 -0.000001332 34 1 -0.000001931 0.000001508 -0.000000068 35 1 -0.000000034 0.000002821 0.000001246 36 1 0.000000768 -0.000000195 0.000000204 37 1 -0.000001025 -0.000000435 -0.000000573 38 1 0.000000061 -0.000000664 -0.000000284 39 1 0.000001236 -0.000000789 0.000000125 40 1 0.000003383 -0.000000436 0.000001107 41 1 0.000002180 -0.000000298 0.000000702 42 1 0.000000073 -0.000001176 -0.000000500 43 1 -0.000000888 -0.000001490 -0.000001014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003637 RMS 0.000001160 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 0.000000014 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= -3.50D-11 DEPred=-5.24D-12 R= 6.68D+00 Trust test= 6.68D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00089 0.00346 0.00512 0.00618 0.00961 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01973 0.02088 0.02119 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02326 0.02383 0.02478 0.02504 0.02517 Eigenvalues --- 0.02724 0.02939 0.03939 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07141 0.07338 Eigenvalues --- 0.07947 0.08365 0.09125 0.11870 0.12707 Eigenvalues --- 0.14211 0.15808 0.15870 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16099 Eigenvalues --- 0.16142 0.16756 0.20178 0.21427 0.22088 Eigenvalues --- 0.22718 0.23006 0.23188 0.23739 0.23818 Eigenvalues --- 0.24025 0.24399 0.24804 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33117 0.34248 0.34730 Eigenvalues --- 0.34949 0.35365 0.35519 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38014 0.40979 Eigenvalues --- 0.41089 0.41391 0.42084 0.42497 0.42970 Eigenvalues --- 0.44026 0.45216 0.45580 0.46210 0.46382 Eigenvalues --- 0.46631 0.47178 0.47474 0.47844 0.49753 Eigenvalues --- 0.50297 0.52079 0.52447 0.52611 0.53458 Eigenvalues --- 0.53977 0.54752 0.55082 0.57035 0.57640 Eigenvalues --- 0.60902 0.67164 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-4.45706554D-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= 8.93653451D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003455 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 3.33857 0.00000 0.00000 0.00000 0.00000 3.33857 R2 3.16845 0.00000 0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 -0.00000 0.00000 0.00000 0.00000 2.54961 R4 2.60348 -0.00000 0.00000 -0.00000 -0.00000 2.60348 R5 1.82366 0.00000 0.00000 0.00000 0.00000 1.82366 R6 2.66043 -0.00000 0.00000 0.00000 0.00000 2.66043 R7 2.56481 0.00000 0.00000 -0.00000 -0.00000 2.56481 R8 2.49036 0.00000 0.00000 0.00000 0.00000 2.49036 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48893 0.00000 0.00000 0.00000 0.00000 2.48893 R11 2.53972 -0.00000 0.00000 -0.00000 -0.00000 2.53972 R12 2.71945 0.00000 0.00000 0.00000 0.00000 2.71945 R13 2.53348 0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.51833 0.00000 0.00000 -0.00000 -0.00000 2.51833 R15 2.19015 -0.00000 0.00000 -0.00000 -0.00000 2.19015 R16 2.03587 0.00000 0.00000 0.00000 0.00000 2.03587 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92227 -0.00000 0.00000 0.00000 0.00000 2.92227 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05588 -0.00000 0.00000 0.00000 0.00000 2.05588 R21 2.93882 0.00000 0.00000 0.00000 0.00000 2.93882 R22 2.78266 -0.00000 0.00000 -0.00000 -0.00000 2.78266 R23 2.63450 0.00000 0.00000 -0.00000 -0.00000 2.63450 R24 2.62786 -0.00000 0.00000 -0.00000 -0.00000 2.62786 R25 2.61310 -0.00000 0.00000 0.00000 0.00000 2.61310 R26 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R27 2.63003 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R28 2.61775 -0.00000 0.00000 -0.00000 -0.00000 2.61775 R29 2.05252 0.00000 0.00000 0.00000 0.00000 2.05252 R30 2.58171 -0.00000 0.00000 -0.00000 -0.00000 2.58171 R31 2.60113 0.00000 0.00000 -0.00000 -0.00000 2.60113 R32 2.04223 0.00000 0.00000 0.00000 0.00000 2.04223 R33 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R34 2.03616 0.00000 0.00000 0.00000 0.00000 2.03616 R35 2.77325 -0.00000 0.00000 -0.00000 -0.00000 2.77325 R36 2.64014 -0.00000 0.00000 -0.00000 -0.00000 2.64014 R37 2.64207 -0.00000 0.00000 -0.00000 -0.00000 2.64207 R38 2.61230 -0.00000 0.00000 0.00000 0.00000 2.61230 R39 2.04110 0.00000 0.00000 0.00000 0.00000 2.04110 R40 2.64058 0.00000 0.00000 0.00000 0.00000 2.64058 R41 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R42 2.64229 0.00000 0.00000 0.00000 0.00000 2.64229 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R45 2.04086 -0.00000 0.00000 0.00000 0.00000 2.04086 R46 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 A1 1.55281 0.00000 0.00000 -0.00000 -0.00000 1.55281 A2 1.90712 -0.00000 0.00000 -0.00000 -0.00000 1.90712 A3 1.78887 0.00000 0.00000 0.00000 0.00000 1.78887 A4 1.78510 -0.00000 0.00000 -0.00000 -0.00000 1.78510 A5 1.91589 0.00000 0.00000 0.00000 0.00000 1.91589 A6 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A7 2.25339 -0.00000 0.00000 -0.00000 -0.00000 2.25339 A8 1.95723 0.00000 0.00000 -0.00000 -0.00000 1.95723 A9 2.01034 0.00000 0.00000 0.00000 0.00000 2.01034 A10 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A11 2.12192 0.00000 0.00000 0.00000 0.00000 2.12192 A12 1.92446 -0.00000 0.00000 -0.00000 -0.00000 1.92446 A13 2.21970 0.00000 0.00000 0.00000 0.00000 2.21970 A14 2.13902 0.00000 0.00000 -0.00000 -0.00000 2.13902 A15 1.92989 -0.00000 0.00000 0.00000 0.00000 1.92989 A16 1.87877 0.00000 0.00000 -0.00000 -0.00000 1.87877 A17 1.91740 -0.00000 0.00000 -0.00000 -0.00000 1.91740 A18 1.92798 0.00000 0.00000 -0.00000 -0.00000 1.92798 A19 1.88826 0.00000 0.00000 0.00000 0.00000 1.88826 A20 1.92181 0.00000 0.00000 0.00000 0.00000 1.92181 A21 1.83125 -0.00000 0.00000 0.00000 0.00000 1.83125 A22 1.95281 0.00000 0.00000 0.00000 0.00000 1.95281 A23 1.95658 0.00000 0.00000 -0.00000 -0.00000 1.95658 A24 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A25 1.94803 -0.00000 0.00000 -0.00000 -0.00000 1.94803 A26 1.85764 0.00000 0.00000 0.00000 0.00000 1.85764 A27 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A28 2.12566 -0.00000 0.00000 -0.00000 -0.00000 2.12566 A29 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 A30 2.06487 -0.00000 0.00000 0.00000 0.00000 2.06487 A31 2.13967 0.00000 0.00000 -0.00000 -0.00000 2.13967 A32 2.07712 0.00000 0.00000 -0.00000 -0.00000 2.07712 A33 2.06157 0.00000 0.00000 -0.00000 -0.00000 2.06157 A34 2.08879 -0.00000 0.00000 -0.00000 -0.00000 2.08879 A35 2.13195 -0.00000 0.00000 0.00000 0.00000 2.13195 A36 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A37 2.05453 0.00000 0.00000 0.00000 0.00000 2.05453 A38 2.14004 0.00000 0.00000 0.00000 0.00000 2.14004 A39 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 A40 2.03362 0.00000 0.00000 0.00000 0.00000 2.03362 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.16342 -0.00000 0.00000 -0.00000 -0.00000 2.16342 A43 2.22609 0.00000 0.00000 0.00000 0.00000 2.22609 A44 2.04278 -0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01429 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2.09488 A64 2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A65 2.09150 -0.00000 0.00000 -0.00000 -0.00000 2.09150 A66 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A67 2.08761 -0.00000 0.00000 -0.00000 -0.00000 2.08761 A68 2.09416 -0.00000 0.00000 0.00000 0.00000 2.09416 A69 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A70 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A71 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A72 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A73 3.14200 -0.00000 0.00000 0.00000 0.00000 3.14200 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00594 -0.00000 0.00000 -0.00000 -0.00000 -0.00594 D2 3.08046 -0.00000 0.00000 -0.00000 -0.00000 3.08046 D3 0.00231 0.00000 0.00000 -0.00000 -0.00000 0.00231 D4 3.13793 0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.84932 0.00000 0.00000 0.00000 0.00000 -2.84931 D6 -0.76889 -0.00000 0.00000 0.00000 0.00000 -0.76889 D7 1.31659 0.00000 0.00000 0.00000 0.00000 1.31659 D8 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D9 3.13666 -0.00000 0.00000 -0.00000 -0.00000 3.13666 D10 -0.01124 -0.00000 0.00000 -0.00000 -0.00000 -0.01124 D11 3.13337 -0.00000 0.00000 -0.00000 -0.00000 3.13337 D12 -0.01275 0.00000 0.00000 0.00000 0.00000 -0.01275 D13 -3.04142 0.00000 0.00000 -0.00000 -0.00000 -3.04142 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00595 D15 -3.12773 0.00000 0.00000 0.00000 0.00000 -3.12773 D16 0.01589 0.00000 0.00000 0.00000 0.00000 0.01589 D17 -3.12856 -0.00000 0.00000 0.00000 0.00000 -3.12856 D18 3.03232 0.00000 0.00000 0.00000 0.00000 3.03233 D19 -0.11212 0.00000 0.00000 0.00000 0.00000 -0.11212 D20 1.76021 0.00000 0.00000 0.00000 0.00000 1.76021 D21 -0.34729 0.00000 0.00000 0.00000 0.00000 -0.34728 D22 -2.43999 0.00000 0.00000 0.00000 0.00000 -2.43999 D23 -1.24429 0.00000 0.00000 0.00000 0.00000 -1.24429 D24 2.93140 0.00000 0.00000 0.00000 0.00000 2.93140 D25 0.83869 0.00000 0.00000 0.00000 0.00000 0.83870 D26 0.00804 0.00000 0.00000 0.00000 0.00000 0.00804 D27 -3.08098 0.00000 0.00000 0.00000 0.00000 -3.08098 D28 -0.00634 -0.00000 0.00000 -0.00000 -0.00000 -0.00635 D29 -3.13879 -0.00000 0.00000 0.00000 0.00000 -3.13879 D30 1.21141 -0.00000 0.00000 -0.00000 -0.00000 1.21141 D31 -0.89141 -0.00000 0.00000 -0.00000 -0.00000 -0.89141 D32 -2.94889 -0.00000 0.00000 -0.00000 -0.00000 -2.94889 D33 -2.99383 0.00000 0.00000 -0.00000 -0.00000 -2.99383 D34 1.18653 -0.00000 0.00000 -0.00000 -0.00000 1.18653 D35 -0.87095 0.00000 0.00000 -0.00000 -0.00000 -0.87095 D36 -0.88908 0.00000 0.00000 -0.00000 -0.00000 -0.88908 D37 -2.99190 -0.00000 0.00000 -0.00000 -0.00000 -2.99190 D38 1.23380 0.00000 0.00000 -0.00000 -0.00000 1.23380 D39 -0.06905 0.00000 0.00000 -0.00000 -0.00000 -0.06905 D40 -3.12420 0.00000 0.00000 -0.00000 -0.00000 -3.12420 D41 1.95869 0.00000 0.00000 -0.00000 -0.00000 1.95869 D42 -1.09646 0.00000 0.00000 -0.00000 -0.00000 -1.09646 D43 -2.21183 -0.00000 0.00000 -0.00000 -0.00000 -2.21183 D44 1.01622 -0.00000 0.00000 -0.00000 -0.00000 1.01621 D45 0.10710 0.00000 0.00000 0.00000 0.00000 0.10710 D46 -3.02571 0.00000 0.00000 0.00000 0.00000 -3.02570 D47 -1.94156 0.00000 0.00000 0.00000 0.00000 -1.94156 D48 1.20882 0.00000 0.00000 0.00000 0.00000 1.20882 D49 2.24751 0.00000 0.00000 0.00000 0.00000 2.24751 D50 -0.88530 0.00000 0.00000 0.00000 0.00000 -0.88530 D51 -3.08673 0.00000 0.00000 0.00000 0.00000 -3.08673 D52 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D53 -0.02846 -0.00000 0.00000 -0.00000 -0.00000 -0.02846 D54 3.05321 -0.00000 0.00000 -0.00000 -0.00000 3.05321 D55 0.03888 -0.00000 0.00000 -0.00000 -0.00000 0.03888 D56 3.13427 -0.00000 0.00000 -0.00000 -0.00000 3.13427 D57 -3.01772 -0.00000 0.00000 -0.00000 -0.00000 -3.01772 D58 0.07767 0.00000 0.00000 -0.00000 -0.00000 0.07767 D59 3.13592 -0.00000 0.00000 -0.00000 -0.00000 3.13592 D60 -0.05089 -0.00000 0.00000 0.00000 0.00000 -0.05089 D61 0.05206 0.00000 0.00000 -0.00000 -0.00000 0.05206 D62 -3.13475 0.00000 0.00000 0.00000 0.00000 -3.13475 D63 -3.10158 0.00000 0.00000 0.00000 0.00000 -3.10158 D64 0.08206 0.00000 0.00000 -0.00000 -0.00000 0.08206 D65 0.08592 0.00000 0.00000 -0.00000 -0.00000 0.08592 D66 -3.01363 -0.00000 0.00000 -0.00000 -0.00000 -3.01363 D67 -0.03782 0.00000 0.00000 0.00000 0.00000 -0.03782 D68 3.05958 0.00000 0.00000 0.00000 0.00000 3.05958 D69 3.05048 0.00000 0.00000 0.00000 0.00000 3.05048 D70 -0.04363 -0.00000 0.00000 0.00000 0.00000 -0.04363 D71 0.08518 0.00000 0.00000 -0.00000 -0.00000 0.08517 D72 -3.11610 -0.00000 0.00000 -0.00000 -0.00000 -3.11610 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01683 0.00000 0.00000 -0.00000 -0.00000 0.01683 D75 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D76 3.13365 0.00000 0.00000 -0.00000 -0.00000 3.13365 D77 -3.13333 -0.00000 0.00000 0.00001 0.00001 -3.13332 D78 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D79 -3.08876 0.00000 0.00000 0.00006 0.00006 -3.08870 D80 0.05389 0.00000 0.00000 0.00005 0.00005 0.05394 D81 0.06307 0.00000 0.00000 0.00006 0.00006 0.06313 D82 -3.07747 0.00000 0.00000 0.00006 0.00006 -3.07741 D83 -3.13849 -0.00000 0.00000 -0.00000 -0.00000 -3.13849 D84 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D85 0.00205 -0.00000 0.00000 0.00000 0.00000 0.00205 D86 -3.13503 0.00000 0.00000 0.00001 0.00001 -3.13503 D87 3.13865 -0.00000 0.00000 0.00000 0.00000 3.13865 D88 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D89 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D90 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D91 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D94 -0.00379 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D97 3.13939 -0.00000 0.00000 -0.00000 -0.00000 3.13939 D98 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D106 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 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=-6.210732D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232976 5.345029 7.761930 2 9 0 -0.190502 7.364970 1.404111 3 9 0 2.984927 10.101590 4.850510 4 8 0 2.750444 5.900376 5.089307 5 1 0 1.807504 5.708607 5.015873 6 7 0 4.881588 6.221699 1.538583 7 7 0 4.823730 8.230821 2.567280 8 7 0 4.701905 7.230219 3.467407 9 7 0 1.897485 7.717779 8.766771 10 7 0 -0.126113 9.166917 15.928874 11 6 0 4.932432 7.573711 1.431015 12 6 0 4.726894 6.044472 2.835258 13 6 0 4.432864 7.515259 4.852071 14 6 0 2.936207 7.293471 5.171723 15 6 0 2.054725 8.057734 4.143422 16 6 0 1.276309 7.346440 3.231453 17 6 0 0.556285 8.057456 2.289041 18 6 0 0.540337 9.448898 2.264291 19 6 0 1.343771 10.158570 3.141663 20 6 0 2.091777 9.443504 4.033641 21 6 0 2.580963 7.822246 6.499323 22 6 0 2.227444 7.106036 7.620354 23 6 0 1.797219 5.503446 9.373218 24 6 0 1.660095 6.849270 9.749258 25 6 0 1.279788 7.324117 11.084756 26 6 0 1.086489 6.437883 12.147354 27 6 0 0.724821 6.907750 13.396100 28 6 0 0.552451 8.280025 13.595323 29 6 0 0.745388 9.175289 12.538745 30 6 0 1.106487 8.695442 11.294961 31 6 0 0.178051 8.769361 14.883571 32 1 0 5.059820 8.087024 0.492435 33 1 0 4.632976 5.108143 3.356890 34 1 0 1.257844 6.267795 3.199752 35 1 0 -0.142534 9.934039 1.572884 36 1 0 2.587619 8.896363 6.618275 37 1 0 1.651072 4.629206 9.985855 38 1 0 1.220128 5.374662 12.011977 39 1 0 0.576805 6.220016 14.215288 40 1 0 0.611286 10.235028 12.697881 41 1 0 1.257283 9.376954 10.471276 42 1 0 4.710498 8.546186 5.035055 43 1 0 5.017461 6.852199 5.486248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097554 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802506 4.447516 4.551040 0.965040 0.000000 6 N 6.820098 5.201082 5.442401 4.153633 4.669561 7 N 6.482606 5.219692 3.477659 4.011248 4.631931 8 N 5.300234 5.311403 3.620188 2.864829 3.618094 9 N 2.598499 7.661131 4.711920 4.189777 4.256066 10 N 9.320467 14.636253 11.544798 11.680800 11.610012 11 C 7.234263 5.127255 4.677167 4.576486 5.108326 12 C 5.566052 5.288921 4.853441 3.001309 3.659334 13 C 4.244606 5.769448 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407841 1.951935 15 C 4.525941 3.608988 2.354272 2.456200 2.518072 16 C 5.044411 2.343300 3.623751 2.777733 2.479682 17 C 6.334118 1.349196 4.078959 4.160386 3.810282 18 C 7.066173 2.369977 3.618088 5.045523 4.813179 19 C 6.731101 3.630053 2.369978 4.889199 4.850761 20 C 5.542343 4.055062 1.377704 3.755267 3.872343 21 C 2.802119 5.818187 2.842038 2.389656 2.695613 22 C 1.766697 6.674968 4.149598 2.851902 2.985377 23 C 1.676672 8.421578 6.558084 4.406595 4.362184 24 C 2.557422 8.563419 6.027479 4.878976 4.871116 25 C 3.983281 9.791747 7.034749 6.335241 6.302356 26 C 4.662694 10.858521 8.382766 7.271430 7.204841 27 C 6.038253 12.035559 9.398713 8.609342 8.534538 28 C 6.742910 12.248059 9.257796 9.101989 9.044020 29 C 6.300935 11.319595 8.061174 8.380897 8.351022 30 C 4.997654 10.063859 6.858334 7.001795 6.988530 31 C 8.164958 13.557433 10.503129 10.525013 10.459197 32 H 8.267717 5.377583 5.230342 5.589802 6.057716 33 H 5.022001 5.672086 5.466395 2.678214 3.331077 34 H 4.755611 2.554570 4.517278 2.435830 1.978159 35 H 8.062650 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103329 2.176102 3.367520 3.652130 37 H 2.407667 9.193592 7.622200 5.176937 5.088251 38 H 4.369170 10.884761 8.760421 7.109262 7.028656 39 H 6.719698 12.885106 10.419441 9.386715 9.295451 40 H 7.134815 11.680297 8.199586 9.014189 8.996259 41 H 4.954690 9.399875 5.924767 6.578885 6.597040 42 H 4.880713 6.212796 2.330436 3.293185 4.059507 43 H 3.899185 6.636991 3.885086 2.490561 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961772 6.874577 6.015459 0.000000 10 N 15.518758 14.279686 13.503657 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781471 14.308883 13 C 3.585227 2.425917 1.439071 4.668408 12.091643 14 C 4.258276 3.350298 2.454870 3.766078 11.340366 15 C 4.259973 3.190858 2.854705 4.638497 12.036745 16 C 4.138706 3.715838 3.435679 5.582428 12.903699 17 C 4.758302 4.280019 4.388511 6.623834 13.701884 18 C 5.457832 4.463516 4.867101 6.864465 13.683732 19 C 5.530367 4.019484 4.467484 6.156777 12.909559 20 C 4.938459 3.329321 3.468720 5.041666 12.103393 21 C 5.697681 4.545096 3.747187 2.370522 9.902164 22 C 6.694361 5.791321 4.835841 1.340661 8.877948 23 C 8.450486 7.932158 6.804230 2.298064 7.752217 24 C 8.842344 7.968568 6.989949 1.332645 6.837374 25 C 10.262442 9.269792 8.351271 2.430962 5.370098 26 C 11.269230 10.438363 9.436129 3.704618 4.818498 27 C 12.583723 11.653966 10.700474 4.843756 3.498982 28 C 12.974710 11.826410 10.995215 5.043823 2.586985 29 C 12.117566 10.814574 10.085956 4.204695 3.500366 30 C 10.749777 9.497694 8.737535 2.823694 4.818168 31 C 14.377154 13.174346 12.375905 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865740 16.320041 33 H 2.146638 3.226606 2.126069 6.599994 14.041986 34 H 3.986619 4.119349 3.586008 5.788203 13.128244 35 H 6.246955 5.343552 5.862461 7.799070 14.376481 36 H 6.182183 4.674794 4.144178 2.545855 9.701794 37 H 9.183065 8.835873 7.652648 3.329589 7.685615 38 H 11.127252 10.504565 9.411459 4.059602 5.615661 39 H 13.387682 12.560088 11.556553 5.802916 3.480617 40 H 12.604452 11.153054 10.533931 4.841950 3.481944 41 H 10.143186 8.746789 8.094942 2.463343 5.634118 42 H 4.202122 2.490420 2.046795 4.746051 11.935385 43 H 4.000006 3.233960 2.078026 4.609263 11.868560 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249276 3.197754 1.546399 0.000000 15 C 3.984047 3.592354 2.540080 1.555157 0.000000 16 C 4.081723 3.709262 3.552287 2.553961 1.394116 17 C 4.485630 4.663093 4.678778 3.815436 2.384124 18 C 4.847800 5.426175 5.058392 4.340417 2.785649 19 C 4.741971 5.335279 4.410791 3.855618 2.433616 20 C 4.282418 4.464681 3.141439 2.575060 1.390604 21 C 5.592756 4.603354 2.497442 1.472522 2.425418 22 C 6.770790 5.501937 3.562967 2.556026 3.608964 23 C 8.786019 7.184749 5.606673 4.706807 5.825930 24 C 8.968064 7.606336 5.666942 4.772798 5.748175 25 C 10.324671 9.031847 6.987474 6.140734 7.022880 26 C 11.442085 10.006121 8.098156 7.267249 8.223402 27 C 12.700817 11.326660 9.333760 8.525220 9.418235 28 C 12.948108 11.755963 9.596193 8.809801 9.573122 29 C 11.978233 10.945870 8.685513 7.912897 8.569991 30 C 10.639247 9.576093 7.346322 6.542739 7.242261 31 C 14.317995 13.163542 10.968464 10.203218 10.926075 32 H 1.077335 3.125969 4.441443 5.199539 4.728759 33 H 3.142880 1.075933 2.840743 3.308823 3.995760 34 H 4.282108 3.495288 3.790393 2.785244 2.174722 35 H 5.598798 6.358745 6.126812 5.422442 3.867315 36 H 5.844247 5.198172 2.903765 2.187073 2.666865 37 H 9.624070 7.911681 6.513326 5.650287 6.786145 38 H 11.426889 9.846737 8.134377 7.308613 8.355213 39 H 13.573564 12.114419 10.208658 9.407718 10.344272 40 H 12.357070 11.479125 9.141025 8.408392 8.944434 41 H 9.923947 9.025099 6.717566 5.936745 6.512910 42 H 3.739528 3.331359 1.083224 2.176254 2.843717 43 H 4.119796 2.786503 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550702 4.677725 4.974500 4.273516 2.991215 22 C 4.497211 5.667528 6.084633 5.491587 4.283302 23 C 6.433448 7.632066 8.226979 7.791538 6.642431 24 C 6.547996 7.637600 8.002291 7.396746 6.291636 25 C 7.853336 8.855836 9.102862 8.433917 7.407385 26 C 8.964084 10.004522 10.345987 9.747420 8.710724 27 C 10.189045 11.167675 11.419661 10.775176 9.795624 28 C 10.430980 11.308472 11.391168 10.650546 9.754433 29 C 9.500119 10.312213 10.280142 9.467315 8.615190 30 C 8.177335 9.045238 9.079715 8.286937 7.365946 31 C 11.789942 12.620303 12.642755 11.881129 11.038017 32 H 4.729233 4.848762 5.041815 5.011859 4.815543 33 H 4.036449 5.143749 6.065115 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948716 4.855136 4.842916 3.902199 2.688040 37 H 7.290114 8.496611 9.169827 8.804049 7.668151 38 H 8.999371 10.108093 10.586733 10.078866 8.998283 39 H 11.063579 12.066979 12.379554 11.778185 10.786657 40 H 9.919650 10.634321 10.463405 9.584555 8.825385 41 H 7.519202 8.317538 8.238556 7.371678 6.491838 42 H 4.060299 5.003692 5.087462 4.185638 2.943757 43 H 4.395974 5.619329 6.096596 5.470389 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792431 3.598290 2.551850 1.467538 0.000000 26 C 6.004180 4.716136 3.012332 2.499826 1.397100 27 C 7.200493 5.971300 4.393824 3.765317 2.413226 28 C 7.394433 6.315386 5.204326 4.250429 2.783114 29 C 6.455593 5.537948 4.960781 3.745437 2.413816 30 C 5.092612 4.157582 3.789333 2.470633 1.398124 31 C 8.773063 7.727935 6.606959 5.678413 4.211122 32 H 6.503656 7.732524 9.807535 9.938760 11.272442 33 H 4.631630 5.287276 6.662881 7.261674 8.710587 34 H 3.879965 4.602662 6.243943 6.587560 7.955475 35 H 6.012229 7.084228 9.178125 8.922912 9.965460 36 H 1.080704 2.083065 4.441432 3.854081 4.912416 37 H 4.818310 3.473109 1.077488 2.232654 2.933936 38 H 6.183195 4.826872 2.704195 2.736410 2.159553 39 H 8.131416 6.855859 5.044654 4.638416 3.393148 40 H 6.937094 6.179307 5.903193 4.610612 3.394477 41 H 4.466056 3.771742 4.062183 2.659465 2.142663 42 H 2.683857 3.863077 6.046909 5.865849 7.061311 43 H 2.811376 3.521795 5.224713 5.426340 6.748052 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423533 13.663363 13.857824 12.841816 11.519270 33 H 9.571732 10.922363 11.468959 10.768542 9.397756 34 H 8.950859 10.230306 10.611999 9.794535 8.452738 35 H 11.205044 12.235161 12.155566 11.027883 9.879927 36 H 6.234439 7.305033 7.293900 6.206737 4.909737 37 H 2.874394 4.204696 5.250114 5.291917 4.306344 38 H 1.080104 2.124025 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256100 9.406230 9.520419 8.510184 7.224790 43 H 7.745614 8.999756 9.366541 8.566509 7.241161 31 32 33 34 35 31 C 0.000000 32 H 15.211905 0.000000 33 H 12.888571 4.154640 0.000000 34 H 11.997308 5.009410 3.572255 0.000000 35 H 13.365389 5.625239 7.019789 4.248423 0.000000 36 H 8.610300 6.655278 5.400993 4.512645 5.829792 37 H 6.580144 10.663072 7.284526 6.992195 10.106253 38 H 4.566832 12.441865 9.307476 8.857450 11.472551 39 H 2.665477 14.556781 11.644467 11.036672 13.196280 40 H 2.667042 13.167243 11.389164 10.313652 11.154568 41 H 4.582822 10.756416 8.957262 7.908346 9.025032 42 H 10.843714 4.579111 3.826537 4.525508 6.120840 43 H 10.742676 5.144391 2.779159 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585167 2.201497 0.000000 39 H 8.301856 4.644656 2.446031 0.000000 40 H 6.531426 6.313595 4.946141 4.292323 0.000000 41 H 4.104434 4.788717 4.288762 4.944385 2.472119 42 H 2.671296 7.015215 8.421323 10.333207 8.852944 43 H 3.371086 6.043239 7.693374 9.814032 9.103052 41 42 43 41 H 0.000000 42 H 6.493640 0.000000 43 H 6.735268 1.779717 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): 0.3356622 0.0584122 0.0556087 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 2821.9890811890 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 = 2821.9538910669 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= -0.000052 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 599. Iteration 1 A*A^-1 deviation from orthogonality is 3.24D-15 for 2120 1824. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 599. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 3049 2901. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.58D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001226 -0.000000266 -0.000000571 2 9 -0.000001743 0.000002885 0.000000625 3 9 0.000001054 0.000000002 0.000000406 4 8 -0.000001635 0.000000081 -0.000000591 5 1 -0.000001760 0.000000691 -0.000000356 6 7 -0.000002476 -0.000000419 -0.000001129 7 7 -0.000000866 -0.000000651 -0.000000616 8 7 -0.000001230 -0.000000771 -0.000000809 9 7 0.000000605 -0.000000299 0.000000113 10 7 0.000003632 -0.000000760 0.000001054 11 6 -0.000001560 -0.000000434 -0.000000806 12 6 -0.000002159 -0.000000646 -0.000001140 13 6 -0.000000642 -0.000000956 -0.000000690 14 6 -0.000000698 -0.000000043 -0.000000324 15 6 -0.000000485 0.000000713 0.000000163 16 6 -0.000001200 0.000001495 0.000000218 17 6 -0.000001043 0.000002183 0.000000579 18 6 -0.000000154 0.000002193 0.000000921 19 6 0.000000558 0.000001544 0.000000854 20 6 0.000000343 0.000000701 0.000000487 21 6 0.000000031 -0.000000158 -0.000000040 22 6 -0.000000105 -0.000000224 -0.000000120 23 6 -0.000000595 -0.000000374 -0.000000430 24 6 0.000000360 -0.000000369 -0.000000058 25 6 0.000001025 -0.000000466 0.000000183 26 6 0.000000769 -0.000000606 0.000000024 27 6 0.000001424 -0.000000692 0.000000248 28 6 0.000002382 -0.000000617 0.000000651 29 6 0.000002674 -0.000000476 0.000000801 30 6 0.000001993 -0.000000405 0.000000579 31 6 0.000003079 -0.000000700 0.000000867 32 1 -0.000001541 -0.000000279 -0.000000714 33 1 -0.000002630 -0.000000713 -0.000001332 34 1 -0.000001927 0.000001507 -0.000000064 35 1 -0.000000026 0.000002813 0.000001256 36 1 0.000000754 -0.000000209 0.000000199 37 1 -0.000001020 -0.000000429 -0.000000603 38 1 0.000000031 -0.000000649 -0.000000267 39 1 0.000001226 -0.000000788 0.000000116 40 1 0.000003395 -0.000000431 0.000001109 41 1 0.000002198 -0.000000299 0.000000713 42 1 0.000000079 -0.000001187 -0.000000501 43 1 -0.000000890 -0.000001494 -0.000001006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003632 RMS 0.000001161 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 0.000000016 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= 6.37D-12 DEPred=-6.21D-12 R=-1.03D+00 Trust test=-1.03D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00089 0.00346 0.00512 0.00618 0.00961 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01973 0.02088 0.02119 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02326 0.02383 0.02478 0.02504 0.02517 Eigenvalues --- 0.02724 0.02939 0.03939 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07141 0.07338 Eigenvalues --- 0.07947 0.08365 0.09125 0.11870 0.12707 Eigenvalues --- 0.14211 0.15808 0.15870 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16099 Eigenvalues --- 0.16142 0.16756 0.20178 0.21427 0.22088 Eigenvalues --- 0.22718 0.23006 0.23188 0.23739 0.23818 Eigenvalues --- 0.24025 0.24399 0.24804 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33117 0.34248 0.34730 Eigenvalues --- 0.34949 0.35365 0.35519 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38014 0.40979 Eigenvalues --- 0.41089 0.41391 0.42084 0.42497 0.42970 Eigenvalues --- 0.44026 0.45216 0.45580 0.46210 0.46382 Eigenvalues --- 0.46631 0.47178 0.47474 0.47844 0.49753 Eigenvalues --- 0.50297 0.52079 0.52447 0.52611 0.53458 Eigenvalues --- 0.53977 0.54752 0.55082 0.57035 0.57640 Eigenvalues --- 0.60902 0.67164 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-5.76596579D-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= 8.93653451D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003934 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 3.33857 -0.00000 0.00000 -0.00000 -0.00000 3.33857 R2 3.16845 -0.00000 0.00000 0.00000 0.00000 3.16845 R3 2.54961 0.00000 0.00000 -0.00000 -0.00000 2.54961 R4 2.60348 0.00000 0.00000 0.00000 0.00000 2.60348 R5 1.82366 -0.00000 0.00000 -0.00000 -0.00000 1.82366 R6 2.66043 0.00000 0.00000 -0.00000 -0.00000 2.66043 R7 2.56481 -0.00000 0.00000 0.00000 0.00000 2.56481 R8 2.49036 -0.00000 0.00000 -0.00000 -0.00000 2.49036 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48893 -0.00000 0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 0.00000 0.00000 0.00000 0.00000 2.53972 R12 2.71945 -0.00000 0.00000 -0.00000 -0.00000 2.71945 R13 2.53348 -0.00000 0.00000 -0.00000 -0.00000 2.53348 R14 2.51833 -0.00000 0.00000 0.00000 0.00000 2.51833 R15 2.19015 -0.00000 0.00000 0.00000 0.00000 2.19015 R16 2.03587 -0.00000 0.00000 -0.00000 -0.00000 2.03587 R17 2.03322 -0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92227 0.00000 0.00000 -0.00000 -0.00000 2.92227 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05588 0.00000 0.00000 -0.00000 -0.00000 2.05588 R21 2.93882 -0.00000 0.00000 -0.00000 -0.00000 2.93882 R22 2.78266 0.00000 0.00000 0.00000 0.00000 2.78266 R23 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R24 2.62786 0.00000 0.00000 0.00000 0.00000 2.62786 R25 2.61310 0.00000 0.00000 -0.00000 -0.00000 2.61310 R26 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R27 2.63003 0.00000 0.00000 0.00000 0.00000 2.63003 R28 2.61775 0.00000 0.00000 0.00000 0.00000 2.61775 R29 2.05252 -0.00000 0.00000 -0.00000 -0.00000 2.05252 R30 2.58171 0.00000 0.00000 0.00000 0.00000 2.58171 R31 2.60113 -0.00000 0.00000 0.00000 0.00000 2.60113 R32 2.04223 -0.00000 0.00000 -0.00000 -0.00000 2.04223 R33 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R34 2.03616 -0.00000 0.00000 -0.00000 -0.00000 2.03616 R35 2.77325 0.00000 0.00000 0.00000 0.00000 2.77325 R36 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R37 2.64207 0.00000 0.00000 0.00000 0.00000 2.64207 R38 2.61230 0.00000 0.00000 -0.00000 -0.00000 2.61230 R39 2.04110 -0.00000 0.00000 -0.00000 -0.00000 2.04110 R40 2.64058 0.00000 0.00000 -0.00000 -0.00000 2.64058 R41 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R42 2.64229 0.00000 0.00000 0.00000 0.00000 2.64229 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R45 2.04086 0.00000 0.00000 -0.00000 -0.00000 2.04086 R46 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 A1 1.55281 -0.00000 0.00000 0.00000 0.00000 1.55281 A2 1.90712 0.00000 0.00000 0.00000 0.00000 1.90712 A3 1.78887 -0.00000 0.00000 -0.00000 -0.00000 1.78887 A4 1.78510 0.00000 0.00000 0.00000 0.00000 1.78510 A5 1.91589 -0.00000 0.00000 -0.00000 -0.00000 1.91589 A6 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A7 2.25339 0.00000 0.00000 0.00000 0.00000 2.25339 A8 1.95723 -0.00000 0.00000 0.00000 0.00000 1.95723 A9 2.01034 -0.00000 0.00000 -0.00000 -0.00000 2.01034 A10 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 -0.00000 0.00000 -0.00000 -0.00000 2.12192 A12 1.92446 0.00000 0.00000 0.00000 0.00000 1.92446 A13 2.21970 -0.00000 0.00000 -0.00000 -0.00000 2.21970 A14 2.13902 -0.00000 0.00000 0.00000 0.00000 2.13902 A15 1.92989 0.00000 0.00000 -0.00000 -0.00000 1.92989 A16 1.87877 -0.00000 0.00000 0.00000 0.00000 1.87877 A17 1.91740 0.00000 0.00000 0.00000 0.00000 1.91740 A18 1.92798 -0.00000 0.00000 0.00000 0.00000 1.92798 A19 1.88826 -0.00000 0.00000 -0.00000 -0.00000 1.88826 A20 1.92181 -0.00000 0.00000 -0.00000 -0.00000 1.92181 A21 1.83125 0.00000 0.00000 -0.00000 -0.00000 1.83125 A22 1.95281 -0.00000 0.00000 -0.00000 -0.00000 1.95281 A23 1.95658 -0.00000 0.00000 0.00000 0.00000 1.95658 A24 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A25 1.94803 0.00000 0.00000 0.00000 0.00000 1.94803 A26 1.85764 0.00000 0.00000 -0.00000 -0.00000 1.85764 A27 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A28 2.12566 0.00000 0.00000 0.00000 0.00000 2.12566 A29 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 A30 2.06487 0.00000 0.00000 -0.00000 -0.00000 2.06487 A31 2.13967 -0.00000 0.00000 0.00000 0.00000 2.13967 A32 2.07712 -0.00000 0.00000 0.00000 0.00000 2.07712 A33 2.06157 -0.00000 0.00000 0.00000 0.00000 2.06157 A34 2.08879 0.00000 0.00000 0.00000 0.00000 2.08879 A35 2.13195 0.00000 0.00000 -0.00000 -0.00000 2.13195 A36 2.08780 0.00000 0.00000 0.00000 0.00000 2.08780 A37 2.05453 -0.00000 0.00000 -0.00000 -0.00000 2.05453 A38 2.14004 -0.00000 0.00000 -0.00000 -0.00000 2.14004 A39 2.05210 -0.00000 0.00000 -0.00000 -0.00000 2.05210 A40 2.03362 0.00000 0.00000 -0.00000 -0.00000 2.03362 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.16342 0.00000 0.00000 0.00000 0.00000 2.16342 A43 2.22609 -0.00000 0.00000 -0.00000 -0.00000 2.22609 A44 2.04278 0.00000 0.00000 -0.00000 -0.00000 2.04278 A45 2.01429 0.00000 0.00000 0.00000 0.00000 2.01429 A46 1.96825 0.00000 0.00000 -0.00000 -0.00000 1.96825 A47 2.19335 0.00000 0.00000 0.00000 0.00000 2.19335 A48 2.12024 -0.00000 0.00000 0.00000 0.00000 2.12024 A49 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A50 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10017 A51 2.22961 0.00000 0.00000 0.00000 0.00000 2.22961 A52 1.99306 -0.00000 0.00000 -0.00000 -0.00000 1.99306 A53 2.10157 -0.00000 0.00000 -0.00000 -0.00000 2.10157 A54 2.18851 0.00000 0.00000 0.00000 0.00000 2.18851 A55 2.12087 0.00000 0.00000 0.00000 0.00000 2.12087 A56 2.07865 -0.00000 0.00000 -0.00000 -0.00000 2.07865 A57 2.08366 -0.00000 0.00000 -0.00000 -0.00000 2.08366 A58 2.10324 0.00000 0.00000 0.00000 0.00000 2.10324 A59 2.10828 0.00000 0.00000 0.00000 0.00000 2.10828 A60 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07165 A61 2.08848 0.00000 0.00000 0.00000 0.00000 2.08848 A62 2.09983 -0.00000 0.00000 -0.00000 -0.00000 2.09983 A63 2.09488 -0.00000 0.00000 0.00000 0.00000 2.09488 A64 2.09907 -0.00000 0.00000 -0.00000 -0.00000 2.09907 A65 2.09150 0.00000 0.00000 0.00000 0.00000 2.09150 A66 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A67 2.08761 0.00000 0.00000 0.00000 0.00000 2.08761 A68 2.09416 0.00000 0.00000 -0.00000 -0.00000 2.09416 A69 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A70 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A71 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A73 3.14200 0.00000 0.00000 -0.00000 -0.00000 3.14200 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00594 0.00000 0.00000 0.00000 0.00000 -0.00594 D2 3.08046 0.00000 0.00000 0.00000 0.00000 3.08046 D3 0.00231 -0.00000 0.00000 0.00000 0.00000 0.00231 D4 3.13792 -0.00000 0.00000 0.00001 0.00001 3.13793 D5 -2.84931 -0.00000 0.00000 -0.00000 -0.00000 -2.84932 D6 -0.76889 0.00000 0.00000 -0.00000 -0.00000 -0.76889 D7 1.31659 -0.00000 0.00000 -0.00000 -0.00000 1.31659 D8 0.00314 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0.00000 -0.00000 -0.00000 0.00804 D27 -3.08098 -0.00000 0.00000 -0.00000 -0.00000 -3.08098 D28 -0.00635 0.00000 0.00000 0.00000 0.00000 -0.00634 D29 -3.13879 0.00000 0.00000 -0.00000 -0.00000 -3.13879 D30 1.21141 0.00000 0.00000 0.00000 0.00000 1.21141 D31 -0.89141 0.00000 0.00000 0.00000 0.00000 -0.89140 D32 -2.94889 0.00000 0.00000 0.00000 0.00000 -2.94889 D33 -2.99383 -0.00000 0.00000 0.00000 0.00000 -2.99383 D34 1.18653 0.00000 0.00000 0.00000 0.00000 1.18653 D35 -0.87095 -0.00000 0.00000 0.00000 0.00000 -0.87095 D36 -0.88908 -0.00000 0.00000 0.00000 0.00000 -0.88908 D37 -2.99190 0.00000 0.00000 0.00000 0.00000 -2.99190 D38 1.23380 -0.00000 0.00000 0.00000 0.00000 1.23380 D39 -0.06905 -0.00000 0.00000 0.00000 0.00000 -0.06905 D40 -3.12420 -0.00000 0.00000 0.00000 0.00000 -3.12420 D41 1.95869 -0.00000 0.00000 0.00000 0.00000 1.95869 D42 -1.09646 -0.00000 0.00000 0.00000 0.00000 -1.09646 D43 -2.21183 0.00000 0.00000 0.00000 0.00000 -2.21183 D44 1.01621 0.00000 0.00000 0.00000 0.00000 1.01622 D45 0.10710 -0.00000 0.00000 -0.00000 -0.00000 0.10710 D46 -3.02570 -0.00000 0.00000 -0.00000 -0.00000 -3.02571 D47 -1.94156 -0.00000 0.00000 -0.00000 -0.00000 -1.94156 D48 1.20882 -0.00000 0.00000 -0.00000 -0.00000 1.20882 D49 2.24751 -0.00000 0.00000 -0.00000 -0.00000 2.24751 D50 -0.88530 -0.00000 0.00000 -0.00000 -0.00000 -0.88530 D51 -3.08673 -0.00000 0.00000 -0.00000 -0.00000 -3.08673 D52 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D53 -0.02846 -0.00000 0.00000 0.00000 0.00000 -0.02846 D54 3.05321 0.00000 0.00000 0.00000 0.00000 3.05321 D55 0.03888 0.00000 0.00000 0.00000 0.00000 0.03888 D56 3.13427 0.00000 0.00000 0.00000 0.00000 3.13427 D57 -3.01772 0.00000 0.00000 0.00000 0.00000 -3.01772 D58 0.07767 -0.00000 0.00000 0.00000 0.00000 0.07767 D59 3.13592 0.00000 0.00000 0.00000 0.00000 3.13592 D60 -0.05089 0.00000 0.00000 -0.00000 -0.00000 -0.05089 D61 0.05206 -0.00000 0.00000 -0.00000 -0.00000 0.05206 D62 -3.13475 -0.00000 0.00000 -0.00000 -0.00000 -3.13475 D63 -3.10158 -0.00000 0.00000 -0.00000 -0.00000 -3.10158 D64 0.08206 -0.00000 0.00000 0.00000 0.00000 0.08206 D65 0.08592 -0.00000 0.00000 0.00000 0.00000 0.08592 D66 -3.01363 0.00000 0.00000 0.00000 0.00000 -3.01363 D67 -0.03782 -0.00000 0.00000 -0.00000 -0.00000 -0.03782 D68 3.05958 -0.00000 0.00000 -0.00000 -0.00000 3.05958 D69 3.05048 -0.00000 0.00000 -0.00000 -0.00000 3.05048 D70 -0.04363 0.00000 0.00000 -0.00000 -0.00000 -0.04363 D71 0.08517 -0.00000 0.00000 0.00000 0.00000 0.08518 D72 -3.11610 0.00000 0.00000 0.00000 0.00000 -3.11610 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01683 -0.00000 0.00000 0.00000 0.00000 0.01683 D75 0.00174 -0.00000 0.00000 -0.00000 -0.00000 0.00174 D76 3.13365 -0.00000 0.00000 0.00000 0.00000 3.13365 D77 -3.13332 0.00000 0.00000 -0.00001 -0.00001 -3.13333 D78 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D79 -3.08870 -0.00000 0.00000 -0.00006 -0.00006 -3.08876 D80 0.05394 -0.00000 0.00000 -0.00006 -0.00006 0.05388 D81 0.06313 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0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D106 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000243 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-8.049977D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233001 5.345030 7.761934 2 9 0 -0.190511 7.364941 1.404126 3 9 0 2.984913 10.101591 4.850505 4 8 0 2.750463 5.900376 5.089310 5 1 0 1.807525 5.708600 5.015881 6 7 0 4.881590 6.221714 1.538577 7 7 0 4.823719 8.230835 2.567273 8 7 0 4.701907 7.230233 3.467401 9 7 0 1.897492 7.717778 8.766772 10 7 0 -0.126130 9.166922 15.928866 11 6 0 4.932421 7.573727 1.431008 12 6 0 4.726904 6.044487 2.835253 13 6 0 4.432869 7.515272 4.852066 14 6 0 2.936215 7.293473 5.171724 15 6 0 2.054723 8.057727 4.143425 16 6 0 1.276308 7.346426 3.231461 17 6 0 0.556275 8.057434 2.289052 18 6 0 0.540316 9.448876 2.264299 19 6 0 1.343748 10.158556 3.141666 20 6 0 2.091764 9.443497 4.033642 21 6 0 2.580971 7.822247 6.499324 22 6 0 2.227457 7.106035 7.620357 23 6 0 1.797241 5.503446 9.373221 24 6 0 1.660105 6.849269 9.749259 25 6 0 1.279791 7.324116 11.084756 26 6 0 1.086421 6.437878 12.147337 27 6 0 0.724748 6.907746 13.396081 28 6 0 0.552445 8.280027 13.595319 29 6 0 0.745452 9.175297 12.538758 30 6 0 1.106555 8.695447 11.294976 31 6 0 0.178039 8.769365 14.883565 32 1 0 5.059799 8.087040 0.492427 33 1 0 4.632998 5.108157 3.356886 34 1 0 1.257851 6.267780 3.199763 35 1 0 -0.142563 9.934010 1.572895 36 1 0 2.587619 8.896364 6.618275 37 1 0 1.651104 4.629204 9.985860 38 1 0 1.220004 5.374652 12.011949 39 1 0 0.576676 6.220008 14.215256 40 1 0 0.611401 10.235040 12.697905 41 1 0 1.257405 9.376964 10.471303 42 1 0 4.710496 8.546201 5.035049 43 1 0 5.017473 6.852217 5.486241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097548 0.000000 3 F 5.627315 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802503 4.447515 4.551040 0.965040 0.000000 6 N 6.820100 5.201082 5.442398 4.153633 4.669562 7 N 6.482607 5.219692 3.477655 4.011247 4.631931 8 N 5.300236 5.311404 3.620186 2.864829 3.618095 9 N 2.598499 7.661123 4.711921 4.189777 4.256063 10 N 9.320469 14.636235 11.544795 11.680800 11.610007 11 C 7.234265 5.127255 4.677162 4.576486 5.108326 12 C 5.566056 5.288922 4.853439 3.001310 3.659335 13 C 4.244609 5.769449 2.964056 2.344071 3.191134 14 C 3.316644 4.896562 2.826851 1.407840 1.951935 15 C 4.525939 3.608988 2.354272 2.456200 2.518072 16 C 5.044406 2.343300 3.623751 2.777732 2.479681 17 C 6.334113 1.349196 4.078959 4.160386 3.810281 18 C 7.066168 2.369977 3.618087 5.045522 4.813179 19 C 6.731099 3.630053 2.369978 4.889199 4.850761 20 C 5.542341 4.055062 1.377705 3.755267 3.872343 21 C 2.802119 5.818186 2.842039 2.389656 2.695612 22 C 1.766696 6.674963 4.149599 2.851902 2.985375 23 C 1.676672 8.421568 6.558084 4.406595 4.362179 24 C 2.557422 8.563408 6.027480 4.878976 4.871112 25 C 3.983282 9.791734 7.034749 6.335241 6.302352 26 C 4.662695 10.858480 8.382770 7.271430 7.204825 27 C 6.038255 12.035519 9.398716 8.609341 8.534524 28 C 6.742911 12.248043 9.257795 9.101989 9.044015 29 C 6.300936 11.319604 8.061168 8.380898 8.351027 30 C 4.997655 10.063873 6.858328 7.001795 6.988537 31 C 8.164960 13.557415 10.503126 10.525013 10.459192 32 H 8.267717 5.377582 5.230336 5.589801 6.057715 33 H 5.022006 5.672088 5.466395 2.678216 3.331080 34 H 4.755607 2.554570 4.517278 2.435830 1.978158 35 H 8.062645 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103328 2.176103 3.367521 3.652130 37 H 2.407666 9.193582 7.622200 5.176936 5.088246 38 H 4.369172 10.884701 8.760430 7.109262 7.028632 39 H 6.719700 12.885050 10.419446 9.386714 9.295430 40 H 7.134816 11.680325 8.199576 9.014190 8.996270 41 H 4.954691 9.399915 5.924757 6.578886 6.597057 42 H 4.880715 6.212798 2.330436 3.293185 4.059507 43 H 3.899189 6.636991 3.885086 2.490560 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961774 6.874577 6.015461 0.000000 10 N 15.518761 14.279686 13.503660 7.582260 0.000000 11 C 1.357237 1.317083 2.077985 7.940087 15.437458 12 C 1.317841 2.204837 1.343961 6.781474 14.308887 13 C 3.585227 2.425917 1.439071 4.668412 12.091647 14 C 4.258275 3.350296 2.454870 3.766078 11.340365 15 C 4.259971 3.190856 2.854705 4.638493 12.036738 16 C 4.138706 3.715837 3.435680 5.582422 12.903687 17 C 4.758301 4.280018 4.388512 6.623827 13.701868 18 C 5.457830 4.463514 4.867102 6.864458 13.683715 19 C 5.530365 4.019481 4.467484 6.156772 12.909546 20 C 4.938457 3.329318 3.468719 5.041663 12.103385 21 C 5.697680 4.545095 3.747187 2.370522 9.902162 22 C 6.694362 5.791321 4.835842 1.340661 8.877948 23 C 8.450489 7.932160 6.804234 2.298064 7.752219 24 C 8.842347 7.968570 6.989953 1.332645 6.837375 25 C 10.262445 9.269794 8.351275 2.430962 5.370098 26 C 11.269242 10.438377 9.436147 3.704619 4.818498 27 C 12.583734 11.653978 10.700490 4.843757 3.498982 28 C 12.974713 11.826411 10.995218 5.043822 2.586985 29 C 12.117560 10.814563 10.085947 4.204692 3.500366 30 C 10.749770 9.497682 8.737525 2.823692 4.818168 31 C 14.377156 13.174346 12.375909 6.440304 1.158976 32 H 2.146073 2.093179 3.116517 8.865739 16.320039 33 H 2.146638 3.226606 2.126069 6.599998 14.041993 34 H 3.986620 4.119349 3.586010 5.788197 13.128233 35 H 6.246953 5.343551 5.862461 7.799062 14.376460 36 H 6.182182 4.674792 4.144178 2.545856 9.701791 37 H 9.183066 8.835873 7.652650 3.329590 7.685621 38 H 11.127274 10.504591 9.411489 4.059606 5.615660 39 H 13.387698 12.560108 11.556577 5.802917 3.480617 40 H 12.604440 11.153034 10.533913 4.841947 3.481945 41 H 10.143171 8.746765 8.094918 2.463339 5.634117 42 H 4.202122 2.490420 2.046795 4.746054 11.935389 43 H 4.000006 3.233961 2.078026 4.609269 11.868570 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513405 0.000000 14 C 4.249275 3.197754 1.546399 0.000000 15 C 3.984044 3.592354 2.540081 1.555157 0.000000 16 C 4.081722 3.709264 3.552287 2.553961 1.394116 17 C 4.485629 4.663094 4.678778 3.815436 2.384124 18 C 4.847798 5.426175 5.058393 4.340417 2.785649 19 C 4.741968 5.335279 4.410792 3.855618 2.433616 20 C 4.282414 4.464680 3.141439 2.575060 1.390604 21 C 5.592755 4.603355 2.497443 1.472522 2.425416 22 C 6.770790 5.501940 3.562969 2.556026 3.608962 23 C 8.786021 7.184753 5.606677 4.706807 5.825926 24 C 8.968066 7.606341 5.666947 4.772798 5.748171 25 C 10.324672 9.031851 6.987479 6.140734 7.022875 26 C 11.442097 10.006137 8.098177 7.267252 8.223389 27 C 12.700827 11.326674 9.333779 8.525222 9.418223 28 C 12.948108 11.755967 9.596198 8.809801 9.573116 29 C 11.978224 10.945864 8.685503 7.912894 8.569992 30 C 10.639237 9.576086 7.346309 6.542736 7.242263 31 C 14.317995 13.163547 10.968468 10.203217 10.926068 32 H 1.077335 3.125969 4.441443 5.199537 4.728756 33 H 3.142880 1.075933 2.840743 3.308824 3.995762 34 H 4.282108 3.495290 3.790393 2.785244 2.174722 35 H 5.598797 6.358746 6.126812 5.422442 3.867315 36 H 5.844245 5.198172 2.903765 2.187073 2.666865 37 H 9.624071 7.911684 6.513328 5.650286 6.786142 38 H 11.426910 9.846764 8.134413 7.308619 8.355196 39 H 13.573580 12.114440 10.208686 9.407721 10.344255 40 H 12.357054 11.479112 9.141004 8.408387 8.944439 41 H 9.923928 9.025081 6.717536 5.936739 6.512921 42 H 3.739528 3.331358 1.083224 2.176254 2.843718 43 H 4.119797 2.786502 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550701 4.677723 4.974498 4.273514 2.991214 22 C 4.497208 5.667523 6.084628 5.491584 4.283300 23 C 6.433441 7.632058 8.226971 7.791533 6.642428 24 C 6.547989 7.637591 8.002282 7.396740 6.291632 25 C 7.853327 8.855825 9.102851 8.433909 7.407380 26 C 8.964060 10.004489 10.345955 9.747399 8.710713 27 C 10.189021 11.167643 11.419629 10.775154 9.795613 28 C 10.430970 11.308458 11.391153 10.650535 9.754426 29 C 9.500124 10.312220 10.280147 9.467317 8.615189 30 C 8.177343 9.045249 9.079725 8.286942 7.365948 31 C 11.789931 12.620288 12.642739 11.881116 11.038009 32 H 4.729231 4.848760 5.041812 5.011854 4.815539 33 H 4.036451 5.143751 6.065116 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948715 4.855135 4.842915 3.902198 2.688039 37 H 7.290107 8.496603 9.169819 8.804044 7.668148 38 H 8.999335 10.108045 10.586687 10.078837 8.998269 39 H 11.063546 12.066934 12.379511 11.778156 10.786642 40 H 9.919665 10.634342 10.463424 9.584565 8.825388 41 H 7.519226 8.317571 8.238587 7.371698 6.491846 42 H 4.060300 5.003694 5.087464 4.185640 2.943759 43 H 4.395974 5.619329 6.096597 5.470390 4.169479 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515219 2.218117 1.404084 0.000000 25 C 4.792430 3.598290 2.551852 1.467539 0.000000 26 C 6.004183 4.716137 3.012333 2.499827 1.397100 27 C 7.200495 5.971302 4.393825 3.765318 2.413226 28 C 7.394432 6.315386 5.204328 4.250430 2.783114 29 C 6.455589 5.537946 4.960783 3.745437 2.413816 30 C 5.092608 4.157580 3.789335 2.470634 1.398124 31 C 8.773062 7.727935 6.606961 5.678414 4.211123 32 H 6.503655 7.732524 9.807536 9.938760 11.272442 33 H 4.631632 5.287280 6.662887 7.261681 8.710594 34 H 3.879963 4.602658 6.243936 6.587552 7.955466 35 H 6.012227 7.084223 9.178116 8.922901 9.965446 36 H 1.080704 2.083065 4.441433 3.854082 4.912416 37 H 4.818309 3.473108 1.077488 2.232655 2.933939 38 H 6.183202 4.826876 2.704195 2.736411 2.159554 39 H 8.131419 6.855860 5.044655 4.638417 3.393148 40 H 6.937088 6.179305 5.903196 4.610612 3.394477 41 H 4.466049 3.771739 4.062185 2.659465 2.142663 42 H 2.683857 3.863079 6.046913 5.865854 7.061316 43 H 2.811377 3.521799 5.224720 5.426349 6.748061 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785012 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423543 13.663371 13.857823 12.841806 11.519261 33 H 9.571750 10.922380 11.468966 10.768538 9.397751 34 H 8.950833 10.230282 10.611990 9.794541 8.452747 35 H 11.205006 12.235122 12.155548 11.027890 9.879938 36 H 6.234443 7.305036 7.293898 6.206731 4.909730 37 H 2.874396 4.204699 5.250120 5.291923 4.306350 38 H 1.080104 2.124024 3.375485 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387705 3.864593 3.385219 2.139423 1.079656 42 H 8.256124 9.406252 9.520423 8.510169 7.224773 43 H 7.745647 8.999786 9.366550 8.566497 7.241145 31 32 33 34 35 31 C 0.000000 32 H 15.211904 0.000000 33 H 12.888578 4.154640 0.000000 34 H 11.997298 5.009410 3.572258 0.000000 35 H 13.365370 5.625236 7.019790 4.248423 0.000000 36 H 8.610298 6.655276 5.400995 4.512644 5.829790 37 H 6.580150 10.663072 7.284530 6.992188 10.106244 38 H 4.566831 12.441883 9.307505 8.857411 11.472496 39 H 2.665477 14.556794 11.644491 11.036638 13.196227 40 H 2.667042 13.167227 11.389153 10.313669 11.154592 41 H 4.582822 10.756398 8.957247 7.908371 9.025069 42 H 10.843719 4.579111 3.826537 4.525509 6.120842 43 H 10.742685 5.144391 2.779158 4.438953 7.172008 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585176 2.201494 0.000000 39 H 8.301861 4.644658 2.446030 0.000000 40 H 6.531416 6.313602 4.946140 4.292323 0.000000 41 H 4.104422 4.788724 4.288762 4.944385 2.472119 42 H 2.671296 7.015217 8.421365 10.333240 8.852916 43 H 3.371087 6.043244 7.693428 9.814075 9.103025 41 42 43 41 H 0.000000 42 H 6.493602 0.000000 43 H 6.735229 1.779717 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): 0.3356619 0.0584122 0.0556087 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 2821.9892978181 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 = 2821.9541076933 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= 0.000060 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 738. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 2133 1832. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 738. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3190 992. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.58D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001180 -0.000000247 -0.000000584 2 9 -0.000001737 0.000002896 0.000000628 3 9 0.000000998 -0.000000046 0.000000362 4 8 -0.000001603 0.000000064 -0.000000587 5 1 -0.000001770 0.000000711 -0.000000373 6 7 -0.000002399 -0.000000428 -0.000001124 7 7 -0.000000818 -0.000000631 -0.000000607 8 7 -0.000001229 -0.000000805 -0.000000841 9 7 0.000000640 -0.000000280 0.000000108 10 7 0.000003637 -0.000000761 0.000001055 11 6 -0.000001640 -0.000000425 -0.000000807 12 6 -0.000002205 -0.000000645 -0.000001113 13 6 -0.000000646 -0.000000956 -0.000000660 14 6 -0.000000692 -0.000000100 -0.000000266 15 6 -0.000000514 0.000000811 0.000000130 16 6 -0.000001248 0.000001479 0.000000174 17 6 -0.000001029 0.000002189 0.000000586 18 6 -0.000000132 0.000002216 0.000000945 19 6 0.000000585 0.000001381 0.000000902 20 6 0.000000394 0.000000827 0.000000478 21 6 0.000000034 -0.000000181 -0.000000088 22 6 -0.000000107 -0.000000209 -0.000000160 23 6 -0.000000680 -0.000000375 -0.000000391 24 6 0.000000327 -0.000000391 -0.000000016 25 6 0.000001054 -0.000000465 0.000000199 26 6 0.000000780 -0.000000601 0.000000025 27 6 0.000001457 -0.000000675 0.000000246 28 6 0.000002389 -0.000000623 0.000000618 29 6 0.000002639 -0.000000484 0.000000805 30 6 0.000001979 -0.000000410 0.000000583 31 6 0.000003065 -0.000000689 0.000000882 32 1 -0.000001534 -0.000000279 -0.000000718 33 1 -0.000002639 -0.000000716 -0.000001332 34 1 -0.000001932 0.000001508 -0.000000069 35 1 -0.000000035 0.000002822 0.000001245 36 1 0.000000769 -0.000000193 0.000000205 37 1 -0.000001025 -0.000000436 -0.000000569 38 1 0.000000065 -0.000000666 -0.000000287 39 1 0.000001238 -0.000000789 0.000000125 40 1 0.000003381 -0.000000437 0.000001106 41 1 0.000002177 -0.000000298 0.000000700 42 1 0.000000072 -0.000001175 -0.000000500 43 1 -0.000000888 -0.000001490 -0.000001014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003637 RMS 0.000001160 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 0.000000018 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= 1.23D-11 DEPred=-8.05D-12 R=-1.53D+00 Trust test=-1.53D+00 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00089 0.00346 0.00512 0.00618 0.00961 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01973 0.02088 0.02119 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02326 0.02383 0.02478 0.02504 0.02517 Eigenvalues --- 0.02724 0.02939 0.03939 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07141 0.07338 Eigenvalues --- 0.07947 0.08365 0.09125 0.11870 0.12707 Eigenvalues --- 0.14211 0.15808 0.15870 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16099 Eigenvalues --- 0.16142 0.16756 0.20178 0.21427 0.22088 Eigenvalues --- 0.22718 0.23006 0.23188 0.23739 0.23818 Eigenvalues --- 0.24025 0.24399 0.24804 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33117 0.34248 0.34730 Eigenvalues --- 0.34949 0.35365 0.35519 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38014 0.40979 Eigenvalues --- 0.41089 0.41391 0.42084 0.42497 0.42970 Eigenvalues --- 0.44026 0.45216 0.45580 0.46210 0.46382 Eigenvalues --- 0.46631 0.47178 0.47474 0.47844 0.49753 Eigenvalues --- 0.50297 0.52079 0.52447 0.52611 0.53458 Eigenvalues --- 0.53977 0.54752 0.55082 0.57035 0.57640 Eigenvalues --- 0.60902 0.67164 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-7.34983312D-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= 8.93653451D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004436 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 3.33857 0.00000 0.00000 0.00000 0.00000 3.33857 R2 3.16845 0.00000 0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 -0.00000 0.00000 0.00000 0.00000 2.54961 R4 2.60348 -0.00000 0.00000 -0.00000 -0.00000 2.60348 R5 1.82366 0.00000 0.00000 0.00000 0.00000 1.82366 R6 2.66043 -0.00000 0.00000 0.00000 0.00000 2.66043 R7 2.56481 0.00000 0.00000 -0.00000 -0.00000 2.56481 R8 2.49036 0.00000 0.00000 0.00000 0.00000 2.49036 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48893 0.00000 0.00000 0.00000 0.00000 2.48893 R11 2.53972 -0.00000 0.00000 -0.00000 -0.00000 2.53972 R12 2.71945 0.00000 0.00000 0.00000 0.00000 2.71945 R13 2.53348 0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.51833 0.00000 0.00000 -0.00000 -0.00000 2.51833 R15 2.19015 -0.00000 0.00000 -0.00000 -0.00000 2.19015 R16 2.03587 0.00000 0.00000 0.00000 0.00000 2.03587 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92227 -0.00000 0.00000 0.00000 0.00000 2.92227 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05588 -0.00000 0.00000 0.00000 0.00000 2.05588 R21 2.93882 0.00000 0.00000 0.00000 0.00000 2.93882 R22 2.78266 -0.00000 0.00000 -0.00000 -0.00000 2.78266 R23 2.63450 0.00000 0.00000 -0.00000 -0.00000 2.63450 R24 2.62786 -0.00000 0.00000 -0.00000 -0.00000 2.62786 R25 2.61310 -0.00000 0.00000 0.00000 0.00000 2.61310 R26 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R27 2.63003 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R28 2.61775 -0.00000 0.00000 -0.00000 -0.00000 2.61775 R29 2.05252 0.00000 0.00000 0.00000 0.00000 2.05252 R30 2.58171 -0.00000 0.00000 -0.00000 -0.00000 2.58171 R31 2.60113 0.00000 0.00000 -0.00000 -0.00000 2.60113 R32 2.04223 0.00000 0.00000 0.00000 0.00000 2.04223 R33 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R34 2.03616 0.00000 0.00000 0.00000 0.00000 2.03616 R35 2.77325 -0.00000 0.00000 -0.00000 -0.00000 2.77325 R36 2.64014 -0.00000 0.00000 -0.00000 -0.00000 2.64014 R37 2.64207 -0.00000 0.00000 -0.00000 -0.00000 2.64207 R38 2.61230 -0.00000 0.00000 0.00000 0.00000 2.61230 R39 2.04110 0.00000 0.00000 0.00000 0.00000 2.04110 R40 2.64058 -0.00000 0.00000 0.00000 0.00000 2.64058 R41 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R42 2.64229 -0.00000 0.00000 0.00000 0.00000 2.64229 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R45 2.04086 -0.00000 0.00000 0.00000 0.00000 2.04086 R46 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 A1 1.55281 0.00000 0.00000 -0.00000 -0.00000 1.55281 A2 1.90712 -0.00000 0.00000 -0.00000 -0.00000 1.90712 A3 1.78887 0.00000 0.00000 0.00000 0.00000 1.78887 A4 1.78510 -0.00000 0.00000 -0.00000 -0.00000 1.78510 A5 1.91589 0.00000 0.00000 0.00000 0.00000 1.91589 A6 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A7 2.25339 -0.00000 0.00000 -0.00000 -0.00000 2.25339 A8 1.95723 0.00000 0.00000 -0.00000 -0.00000 1.95723 A9 2.01034 0.00000 0.00000 0.00000 0.00000 2.01034 A10 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A11 2.12192 0.00000 0.00000 0.00000 0.00000 2.12192 A12 1.92446 -0.00000 0.00000 -0.00000 -0.00000 1.92446 A13 2.21970 0.00000 0.00000 0.00000 0.00000 2.21970 A14 2.13902 0.00000 0.00000 -0.00000 -0.00000 2.13902 A15 1.92989 -0.00000 0.00000 0.00000 0.00000 1.92989 A16 1.87877 0.00000 0.00000 -0.00000 -0.00000 1.87877 A17 1.91740 -0.00000 0.00000 -0.00000 -0.00000 1.91740 A18 1.92798 0.00000 0.00000 -0.00000 -0.00000 1.92798 A19 1.88826 0.00000 0.00000 0.00000 0.00000 1.88826 A20 1.92181 0.00000 0.00000 0.00000 0.00000 1.92181 A21 1.83125 -0.00000 0.00000 0.00000 0.00000 1.83125 A22 1.95281 0.00000 0.00000 0.00000 0.00000 1.95281 A23 1.95658 0.00000 0.00000 -0.00000 -0.00000 1.95658 A24 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A25 1.94803 -0.00000 0.00000 -0.00000 -0.00000 1.94803 A26 1.85764 0.00000 0.00000 0.00000 0.00000 1.85764 A27 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A28 2.12566 -0.00000 0.00000 -0.00000 -0.00000 2.12566 A29 2.06198 0.00000 0.00000 -0.00000 -0.00000 2.06198 A30 2.06487 -0.00000 0.00000 0.00000 0.00000 2.06487 A31 2.13967 0.00000 0.00000 -0.00000 -0.00000 2.13967 A32 2.07712 0.00000 0.00000 -0.00000 -0.00000 2.07712 A33 2.06157 0.00000 0.00000 -0.00000 -0.00000 2.06157 A34 2.08879 -0.00000 0.00000 -0.00000 -0.00000 2.08879 A35 2.13195 -0.00000 0.00000 0.00000 0.00000 2.13195 A36 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A37 2.05453 0.00000 0.00000 0.00000 0.00000 2.05453 A38 2.14004 0.00000 0.00000 0.00000 0.00000 2.14004 A39 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 A40 2.03362 -0.00000 0.00000 0.00000 0.00000 2.03362 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.16342 -0.00000 0.00000 -0.00000 -0.00000 2.16342 A43 2.22609 0.00000 0.00000 0.00000 0.00000 2.22609 A44 2.04278 -0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01429 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2.09488 A64 2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A65 2.09150 -0.00000 0.00000 -0.00000 -0.00000 2.09150 A66 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A67 2.08761 -0.00000 0.00000 -0.00000 -0.00000 2.08761 A68 2.09416 -0.00000 0.00000 0.00000 0.00000 2.09416 A69 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A70 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A71 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A72 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A73 3.14200 -0.00000 0.00000 0.00000 0.00000 3.14200 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00594 -0.00000 0.00000 -0.00000 -0.00000 -0.00594 D2 3.08046 -0.00000 0.00000 -0.00000 -0.00000 3.08046 D3 0.00231 0.00000 0.00000 -0.00000 -0.00000 0.00231 D4 3.13793 0.00000 0.00000 -0.00001 -0.00001 3.13792 D5 -2.84932 0.00000 0.00000 0.00000 0.00000 -2.84931 D6 -0.76889 -0.00000 0.00000 0.00000 0.00000 -0.76889 D7 1.31659 0.00000 0.00000 0.00000 0.00000 1.31659 D8 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D9 3.13666 -0.00000 0.00000 -0.00000 -0.00000 3.13666 D10 -0.01124 -0.00000 0.00000 -0.00000 -0.00000 -0.01124 D11 3.13337 -0.00000 0.00000 -0.00000 -0.00000 3.13337 D12 -0.01275 0.00000 0.00000 0.00000 0.00000 -0.01275 D13 -3.04142 0.00000 0.00000 -0.00000 -0.00000 -3.04142 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00595 D15 -3.12773 0.00000 0.00000 0.00000 0.00000 -3.12773 D16 0.01588 0.00000 0.00000 0.00000 0.00000 0.01589 D17 -3.12856 -0.00000 0.00000 0.00000 0.00000 -3.12856 D18 3.03232 0.00000 0.00000 0.00000 0.00000 3.03233 D19 -0.11212 0.00000 0.00000 0.00000 0.00000 -0.11212 D20 1.76021 0.00000 0.00000 0.00000 0.00000 1.76021 D21 -0.34729 0.00000 0.00000 0.00000 0.00000 -0.34728 D22 -2.43999 0.00000 0.00000 0.00000 0.00000 -2.43999 D23 -1.24429 0.00000 0.00000 0.00000 0.00000 -1.24429 D24 2.93140 0.00000 0.00000 0.00000 0.00000 2.93140 D25 0.83869 0.00000 0.00000 0.00000 0.00000 0.83870 D26 0.00804 0.00000 0.00000 0.00000 0.00000 0.00804 D27 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D45 0.10710 0.00000 0.00000 0.00000 0.00000 0.10711 D46 -3.02571 0.00000 0.00000 0.00000 0.00000 -3.02570 D47 -1.94156 0.00000 0.00000 0.00000 0.00000 -1.94156 D48 1.20882 0.00000 0.00000 0.00000 0.00000 1.20882 D49 2.24751 0.00000 0.00000 0.00000 0.00000 2.24751 D50 -0.88530 0.00000 0.00000 0.00000 0.00000 -0.88530 D51 -3.08673 0.00000 0.00000 0.00000 0.00000 -3.08673 D52 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D53 -0.02846 -0.00000 0.00000 -0.00000 -0.00000 -0.02846 D54 3.05321 -0.00000 0.00000 -0.00000 -0.00000 3.05321 D55 0.03888 -0.00000 0.00000 -0.00000 -0.00000 0.03888 D56 3.13427 -0.00000 0.00000 -0.00000 -0.00000 3.13427 D57 -3.01772 -0.00000 0.00000 -0.00000 -0.00000 -3.01772 D58 0.07767 0.00000 0.00000 -0.00000 -0.00000 0.07767 D59 3.13592 -0.00000 0.00000 -0.00000 -0.00000 3.13592 D60 -0.05089 -0.00000 0.00000 0.00000 0.00000 -0.05089 D61 0.05206 0.00000 0.00000 0.00000 0.00000 0.05206 D62 -3.13475 0.00000 0.00000 0.00000 0.00000 -3.13475 D63 -3.10158 0.00000 0.00000 0.00000 0.00000 -3.10158 D64 0.08206 0.00000 0.00000 -0.00000 -0.00000 0.08206 D65 0.08592 0.00000 0.00000 -0.00000 -0.00000 0.08592 D66 -3.01363 -0.00000 0.00000 -0.00000 -0.00000 -3.01363 D67 -0.03782 0.00000 0.00000 0.00000 0.00000 -0.03782 D68 3.05958 0.00000 0.00000 0.00000 0.00000 3.05958 D69 3.05048 0.00000 0.00000 0.00000 0.00000 3.05048 D70 -0.04363 -0.00000 0.00000 0.00000 0.00000 -0.04363 D71 0.08518 0.00000 0.00000 -0.00000 -0.00000 0.08517 D72 -3.11610 -0.00000 0.00000 -0.00001 -0.00001 -3.11610 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01683 0.00000 0.00000 -0.00000 -0.00000 0.01683 D75 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D76 3.13365 0.00000 0.00000 -0.00000 -0.00000 3.13365 D77 -3.13333 -0.00000 0.00000 0.00001 0.00001 -3.13332 D78 -0.00142 0.00000 0.00000 0.00001 0.00001 -0.00141 D79 -3.08876 0.00000 0.00000 0.00007 0.00007 -3.08869 D80 0.05388 0.00000 0.00000 0.00007 0.00007 0.05395 D81 0.06306 0.00000 0.00000 0.00007 0.00007 0.06314 D82 -3.07747 0.00000 0.00000 0.00007 0.00007 -3.07740 D83 -3.13849 -0.00000 0.00000 -0.00000 -0.00000 -3.13849 D84 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D85 0.00205 -0.00000 0.00000 0.00000 0.00000 0.00205 D86 -3.13504 0.00000 0.00000 0.00001 0.00001 -3.13503 D87 3.13865 -0.00000 0.00000 0.00000 0.00000 3.13865 D88 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D89 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D90 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D91 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13655 -0.00000 0.00000 -0.00001 -0.00001 3.13654 D94 -0.00379 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D97 3.13939 -0.00000 0.00000 -0.00000 -0.00000 3.13939 D98 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D106 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000274 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.023724D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232973 5.345029 7.761929 2 9 0 -0.190501 7.364974 1.404109 3 9 0 2.984929 10.101590 4.850510 4 8 0 2.750441 5.900376 5.089306 5 1 0 1.807502 5.708608 5.015872 6 7 0 4.881588 6.221697 1.538584 7 7 0 4.823732 8.230819 2.567281 8 7 0 4.701905 7.230217 3.467407 9 7 0 1.897485 7.717779 8.766771 10 7 0 -0.126111 9.166916 15.928875 11 6 0 4.932433 7.573709 1.431016 12 6 0 4.726893 6.044471 2.835259 13 6 0 4.432863 7.515258 4.852071 14 6 0 2.936205 7.293471 5.171723 15 6 0 2.054725 8.057735 4.143421 16 6 0 1.276309 7.346442 3.231452 17 6 0 0.556286 8.057458 2.289040 18 6 0 0.540340 9.448901 2.264289 19 6 0 1.343774 10.158572 3.141662 20 6 0 2.091779 9.443504 4.033641 21 6 0 2.580962 7.822246 6.499323 22 6 0 2.227442 7.106036 7.620354 23 6 0 1.797217 5.503446 9.373217 24 6 0 1.660094 6.849270 9.749258 25 6 0 1.279787 7.324117 11.084756 26 6 0 1.086497 6.437883 12.147356 27 6 0 0.724830 6.907750 13.396102 28 6 0 0.552452 8.280024 13.595323 29 6 0 0.745379 9.175289 12.538743 30 6 0 1.106479 8.695441 11.294959 31 6 0 0.178053 8.769360 14.883572 32 1 0 5.059823 8.087022 0.492436 33 1 0 4.632974 5.108142 3.356890 34 1 0 1.257843 6.267797 3.199751 35 1 0 -0.142530 9.934042 1.572883 36 1 0 2.587619 8.896363 6.618275 37 1 0 1.651068 4.629206 9.985855 38 1 0 1.220143 5.374664 12.011981 39 1 0 0.576821 6.220017 14.215293 40 1 0 0.611272 10.235027 12.697878 41 1 0 1.257267 9.376953 10.471273 42 1 0 4.710498 8.546184 5.035056 43 1 0 5.017459 6.852197 5.486248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097554 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802507 4.447516 4.551040 0.965040 0.000000 6 N 6.820098 5.201082 5.442402 4.153632 4.669561 7 N 6.482606 5.219692 3.477660 4.011248 4.631931 8 N 5.300233 5.311403 3.620188 2.864829 3.618094 9 N 2.598499 7.661132 4.711920 4.189777 4.256067 10 N 9.320467 14.636256 11.544798 11.680801 11.610013 11 C 7.234263 5.127255 4.677167 4.576486 5.108326 12 C 5.566052 5.288921 4.853441 3.001309 3.659334 13 C 4.244606 5.769448 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407841 1.951935 15 C 4.525941 3.608988 2.354272 2.456200 2.518072 16 C 5.044411 2.343300 3.623751 2.777733 2.479682 17 C 6.334119 1.349196 4.078959 4.160386 3.810282 18 C 7.066173 2.369977 3.618088 5.045523 4.813179 19 C 6.731102 3.630053 2.369978 4.889199 4.850761 20 C 5.542343 4.055062 1.377704 3.755267 3.872343 21 C 2.802119 5.818188 2.842038 2.389656 2.695613 22 C 1.766697 6.674968 4.149598 2.851902 2.985377 23 C 1.676672 8.421579 6.558084 4.406595 4.362184 24 C 2.557422 8.563420 6.027479 4.878976 4.871117 25 C 3.983281 9.791749 7.034749 6.335241 6.302357 26 C 4.662693 10.858526 8.382765 7.271430 7.204843 27 C 6.038253 12.035564 9.398713 8.609342 8.534540 28 C 6.742910 12.248061 9.257797 9.101989 9.044021 29 C 6.300934 11.319594 8.061175 8.380897 8.351022 30 C 4.997654 10.063857 6.858335 7.001795 6.988529 31 C 8.164958 13.557436 10.503129 10.525013 10.459197 32 H 8.267717 5.377583 5.230342 5.589802 6.057716 33 H 5.022000 5.672086 5.466395 2.678214 3.331077 34 H 4.755612 2.554570 4.517278 2.435830 1.978159 35 H 8.062651 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103329 2.176102 3.367520 3.652130 37 H 2.407667 9.193594 7.622200 5.176937 5.088252 38 H 4.369169 10.884769 8.760420 7.109262 7.028659 39 H 6.719698 12.885113 10.419441 9.386715 9.295453 40 H 7.134815 11.680294 8.199588 9.014189 8.996257 41 H 4.954690 9.399870 5.924769 6.578884 6.597037 42 H 4.880713 6.212796 2.330436 3.293185 4.059507 43 H 3.899184 6.636991 3.885086 2.490561 3.439895 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961772 6.874577 6.015459 0.000000 10 N 15.518758 14.279686 13.503656 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781471 14.308882 13 C 3.585227 2.425917 1.439071 4.668408 12.091642 14 C 4.258276 3.350298 2.454870 3.766078 11.340366 15 C 4.259973 3.190858 2.854705 4.638497 12.036746 16 C 4.138706 3.715838 3.435679 5.582429 12.903700 17 C 4.758302 4.280019 4.388511 6.623835 13.701886 18 C 5.457832 4.463516 4.867101 6.864466 13.683734 19 C 5.530368 4.019484 4.467484 6.156778 12.909561 20 C 4.938460 3.329322 3.468720 5.041666 12.103394 21 C 5.697681 4.545096 3.747187 2.370522 9.902164 22 C 6.694361 5.791322 4.835841 1.340661 8.877949 23 C 8.450486 7.932157 6.804229 2.298064 7.752216 24 C 8.842343 7.968568 6.989949 1.332645 6.837374 25 C 10.262441 9.269792 8.351270 2.430962 5.370098 26 C 11.269228 10.438361 9.436126 3.704618 4.818498 27 C 12.583721 11.653964 10.700472 4.843756 3.498982 28 C 12.974710 11.826410 10.995214 5.043823 2.586985 29 C 12.117567 10.814576 10.085957 4.204695 3.500366 30 C 10.749778 9.497695 8.737536 2.823695 4.818168 31 C 14.377153 13.174346 12.375905 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865740 16.320041 33 H 2.146638 3.226606 2.126069 6.599994 14.041985 34 H 3.986619 4.119349 3.586008 5.788203 13.128246 35 H 6.246955 5.343553 5.862461 7.799071 14.376483 36 H 6.182183 4.674794 4.144178 2.545855 9.701794 37 H 9.183064 8.835873 7.652648 3.329589 7.685615 38 H 11.127250 10.504562 9.411455 4.059602 5.615661 39 H 13.387679 12.560086 11.556550 5.802916 3.480617 40 H 12.604454 11.153057 10.533934 4.841951 3.481944 41 H 10.143188 8.746792 8.094945 2.463344 5.634118 42 H 4.202122 2.490420 2.046795 4.746050 11.935384 43 H 4.000006 3.233960 2.078026 4.609262 11.868559 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249277 3.197754 1.546400 0.000000 15 C 3.984047 3.592354 2.540080 1.555157 0.000000 16 C 4.081723 3.709262 3.552287 2.553961 1.394116 17 C 4.485630 4.663093 4.678778 3.815436 2.384124 18 C 4.847801 5.426175 5.058392 4.340417 2.785649 19 C 4.741972 5.335279 4.410791 3.855618 2.433616 20 C 4.282418 4.464681 3.141439 2.575060 1.390604 21 C 5.592756 4.603354 2.497442 1.472522 2.425418 22 C 6.770790 5.501937 3.562967 2.556026 3.608964 23 C 8.786019 7.184748 5.606672 4.706807 5.825930 24 C 8.968064 7.606336 5.666941 4.772798 5.748176 25 C 10.324671 9.031846 6.987473 6.140734 7.022881 26 C 11.442084 10.006119 8.098153 7.267249 8.223403 27 C 12.700816 11.326658 9.333758 8.525220 9.418237 28 C 12.948108 11.755962 9.596192 8.809802 9.573123 29 C 11.978234 10.945871 8.685515 7.912897 8.569991 30 C 10.639248 9.576094 7.346324 6.542739 7.242260 31 C 14.317995 13.163541 10.968463 10.203218 10.926076 32 H 1.077335 3.125969 4.441443 5.199539 4.728760 33 H 3.142880 1.075933 2.840743 3.308822 3.995760 34 H 4.282108 3.495288 3.790393 2.785244 2.174722 35 H 5.598799 6.358745 6.126811 5.422442 3.867315 36 H 5.844247 5.198172 2.903765 2.187073 2.666866 37 H 9.624070 7.911681 6.513325 5.650287 6.786146 38 H 11.426886 9.846733 8.134372 7.308612 8.355216 39 H 13.573562 12.114416 10.208654 9.407717 10.344274 40 H 12.357072 11.479127 9.141028 8.408393 8.944433 41 H 9.923950 9.025101 6.717569 5.936746 6.512908 42 H 3.739528 3.331359 1.083224 2.176254 2.843717 43 H 4.119796 2.786503 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550703 4.677725 4.974500 4.273516 2.991215 22 C 4.497212 5.667528 6.084633 5.491587 4.283302 23 C 6.433449 7.632067 8.226980 7.791539 6.642432 24 C 6.547997 7.637602 8.002292 7.396746 6.291636 25 C 7.853337 8.855838 9.102863 8.433918 7.407386 26 C 8.964088 10.004526 10.345991 9.747422 8.710725 27 C 10.189048 11.167680 11.419665 10.775179 9.795626 28 C 10.430982 11.308474 11.391170 10.650548 9.754434 29 C 9.500118 10.312212 10.280141 9.467315 8.615190 30 C 8.177334 9.045237 9.079714 8.286937 7.365946 31 C 11.789944 12.620305 12.642758 11.881131 11.038018 32 H 4.729233 4.848763 5.041816 5.011859 4.815544 33 H 4.036449 5.143749 6.065115 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892157 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948716 4.855136 4.842916 3.902199 2.688040 37 H 7.290115 8.496612 9.169828 8.804049 7.668151 38 H 8.999375 10.108099 10.586738 10.078870 8.998285 39 H 11.063584 12.066984 12.379560 11.778189 10.786659 40 H 9.919649 10.634319 10.463403 9.584554 8.825385 41 H 7.519198 8.317534 8.238552 7.371676 6.491837 42 H 4.060299 5.003692 5.087461 4.185638 2.943757 43 H 4.395974 5.619329 6.096596 5.470389 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792431 3.598290 2.551850 1.467538 0.000000 26 C 6.004179 4.716135 3.012332 2.499826 1.397100 27 C 7.200493 5.971300 4.393824 3.765317 2.413226 28 C 7.394433 6.315386 5.204325 4.250429 2.783114 29 C 6.455594 5.537948 4.960780 3.745437 2.413816 30 C 5.092613 4.157582 3.789332 2.470633 1.398124 31 C 8.773063 7.727935 6.606958 5.678413 4.211122 32 H 6.503656 7.732525 9.807535 9.938760 11.272442 33 H 4.631630 5.287276 6.662880 7.261674 8.710587 34 H 3.879965 4.602662 6.243944 6.587561 7.955476 35 H 6.012229 7.084229 9.178127 8.922913 9.965462 36 H 1.080704 2.083065 4.441432 3.854081 4.912416 37 H 4.818310 3.473109 1.077488 2.232654 2.933935 38 H 6.183194 4.826871 2.704195 2.736409 2.159553 39 H 8.131415 6.855858 5.044654 4.638416 3.393148 40 H 6.937095 6.179308 5.903193 4.610612 3.394477 41 H 4.466057 3.771743 4.062182 2.659465 2.142663 42 H 2.683857 3.863076 6.046908 5.865849 7.061310 43 H 2.811375 3.521794 5.224712 5.426339 6.748051 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423532 13.663362 13.857825 12.841817 11.519272 33 H 9.571729 10.922360 11.468958 10.768542 9.397756 34 H 8.950862 10.230309 10.612001 9.794534 8.452737 35 H 11.205049 12.235165 12.155569 11.027882 9.879925 36 H 6.234439 7.305033 7.293900 6.206738 4.909737 37 H 2.874394 4.204696 5.250113 5.291916 4.306343 38 H 1.080104 2.124025 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256096 9.406227 9.520418 8.510186 7.224792 43 H 7.745610 8.999752 9.366540 8.566510 7.241163 31 32 33 34 35 31 C 0.000000 32 H 15.211906 0.000000 33 H 12.888570 4.154640 0.000000 34 H 11.997310 5.009410 3.572254 0.000000 35 H 13.365392 5.625240 7.019789 4.248423 0.000000 36 H 8.610300 6.655279 5.400993 4.512645 5.829792 37 H 6.580143 10.663072 7.284525 6.992196 10.106254 38 H 4.566832 12.441863 9.307472 8.857455 11.472558 39 H 2.665477 14.556779 11.644464 11.036677 13.196286 40 H 2.667042 13.167246 11.389166 10.313650 11.154565 41 H 4.582822 10.756418 8.957264 7.908342 9.025027 42 H 10.843714 4.579111 3.826538 4.525508 6.120839 43 H 10.742675 5.144391 2.779159 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585166 2.201497 0.000000 39 H 8.301856 4.644656 2.446031 0.000000 40 H 6.531427 6.313594 4.946141 4.292323 0.000000 41 H 4.104436 4.788717 4.288762 4.944385 2.472119 42 H 2.671296 7.015215 8.421318 10.333203 8.852948 43 H 3.371086 6.043238 7.693367 9.814027 9.103056 41 42 43 41 H 0.000000 42 H 6.493645 0.000000 43 H 6.735273 1.779717 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): 0.3356622 0.0584122 0.0556086 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 2821.9890516112 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 = 2821.9538614895 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= -0.000067 0.000037 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3047. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2128 1833. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2914. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2710 1643. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.73D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001232 -0.000000269 -0.000000569 2 9 -0.000001744 0.000002884 0.000000625 3 9 0.000001061 0.000000009 0.000000412 4 8 -0.000001638 0.000000083 -0.000000592 5 1 -0.000001759 0.000000689 -0.000000354 6 7 -0.000002489 -0.000000417 -0.000001130 7 7 -0.000000870 -0.000000653 -0.000000617 8 7 -0.000001233 -0.000000766 -0.000000806 9 7 0.000000600 -0.000000302 0.000000115 10 7 0.000003632 -0.000000760 0.000001052 11 6 -0.000001550 -0.000000435 -0.000000805 12 6 -0.000002149 -0.000000647 -0.000001143 13 6 -0.000000642 -0.000000957 -0.000000694 14 6 -0.000000698 -0.000000035 -0.000000333 15 6 -0.000000481 0.000000698 0.000000168 16 6 -0.000001195 0.000001497 0.000000223 17 6 -0.000001045 0.000002184 0.000000578 18 6 -0.000000157 0.000002189 0.000000918 19 6 0.000000553 0.000001566 0.000000846 20 6 0.000000337 0.000000686 0.000000488 21 6 0.000000030 -0.000000154 -0.000000034 22 6 -0.000000105 -0.000000226 -0.000000114 23 6 -0.000000583 -0.000000373 -0.000000435 24 6 0.000000364 -0.000000367 -0.000000063 25 6 0.000001021 -0.000000467 0.000000181 26 6 0.000000768 -0.000000606 0.000000022 27 6 0.000001421 -0.000000699 0.000000248 28 6 0.000002382 -0.000000617 0.000000653 29 6 0.000002679 -0.000000472 0.000000797 30 6 0.000001995 -0.000000406 0.000000577 31 6 0.000003078 -0.000000698 0.000000874 32 1 -0.000001542 -0.000000279 -0.000000713 33 1 -0.000002629 -0.000000713 -0.000001332 34 1 -0.000001927 0.000001506 -0.000000063 35 1 -0.000000025 0.000002812 0.000001258 36 1 0.000000752 -0.000000211 0.000000199 37 1 -0.000001019 -0.000000428 -0.000000608 38 1 0.000000026 -0.000000646 -0.000000264 39 1 0.000001225 -0.000000788 0.000000116 40 1 0.000003397 -0.000000430 0.000001110 41 1 0.000002201 -0.000000299 0.000000715 42 1 0.000000079 -0.000001188 -0.000000501 43 1 -0.000000890 -0.000001495 -0.000001005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003632 RMS 0.000001161 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 0.000000020 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= 3.09D-11 DEPred=-1.02D-11 R=-3.02D+00 Trust test=-3.02D+00 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00089 0.00346 0.00512 0.00618 0.00961 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01973 0.02088 0.02119 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02326 0.02383 0.02478 0.02504 0.02517 Eigenvalues --- 0.02724 0.02939 0.03939 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07141 0.07338 Eigenvalues --- 0.07947 0.08365 0.09125 0.11870 0.12707 Eigenvalues --- 0.14211 0.15808 0.15870 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16099 Eigenvalues --- 0.16142 0.16756 0.20178 0.21427 0.22088 Eigenvalues --- 0.22718 0.23006 0.23188 0.23739 0.23818 Eigenvalues --- 0.24025 0.24399 0.24804 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33117 0.34248 0.34730 Eigenvalues --- 0.34949 0.35365 0.35519 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38014 0.40979 Eigenvalues --- 0.41089 0.41391 0.42084 0.42497 0.42970 Eigenvalues --- 0.44026 0.45216 0.45580 0.46210 0.46382 Eigenvalues --- 0.46631 0.47178 0.47474 0.47844 0.49753 Eigenvalues --- 0.50297 0.52079 0.52447 0.52611 0.53458 Eigenvalues --- 0.53977 0.54752 0.55082 0.57035 0.57640 Eigenvalues --- 0.60902 0.67164 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-9.33842440D-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: 0.47044 0.52956 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002349 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 3.33857 -0.00000 -0.00000 0.00000 -0.00000 3.33857 R2 3.16845 -0.00000 0.00000 -0.00000 0.00000 3.16845 R3 2.54961 0.00000 -0.00000 -0.00000 -0.00000 2.54961 R4 2.60348 0.00000 0.00000 -0.00000 0.00000 2.60348 R5 1.82366 -0.00000 -0.00000 0.00000 -0.00000 1.82366 R6 2.66043 0.00000 -0.00000 -0.00000 -0.00000 2.66043 R7 2.56481 -0.00000 0.00000 -0.00000 0.00000 2.56481 R8 2.49036 -0.00000 -0.00000 -0.00000 -0.00000 2.49036 R9 2.55377 -0.00000 -0.00000 0.00000 -0.00000 2.55377 R10 2.48893 -0.00000 -0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 0.00000 0.00000 0.00000 0.00000 2.53972 R12 2.71945 -0.00000 -0.00000 0.00000 -0.00000 2.71945 R13 2.53348 -0.00000 -0.00000 0.00000 -0.00000 2.53348 R14 2.51833 -0.00000 0.00000 -0.00000 0.00000 2.51833 R15 2.19015 -0.00000 0.00000 -0.00000 0.00000 2.19015 R16 2.03587 -0.00000 -0.00000 -0.00000 -0.00000 2.03587 R17 2.03322 -0.00000 0.00000 -0.00000 0.00000 2.03322 R18 2.92227 0.00000 -0.00000 0.00000 -0.00000 2.92227 R19 2.04700 -0.00000 -0.00000 0.00000 -0.00000 2.04700 R20 2.05588 0.00000 -0.00000 0.00000 -0.00000 2.05588 R21 2.93882 -0.00000 -0.00000 0.00000 -0.00000 2.93882 R22 2.78266 0.00000 0.00000 0.00000 0.00000 2.78266 R23 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R24 2.62786 0.00000 0.00000 0.00000 0.00000 2.62786 R25 2.61310 0.00000 -0.00000 -0.00000 -0.00000 2.61310 R26 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R27 2.63003 0.00000 0.00000 0.00000 0.00000 2.63003 R28 2.61775 0.00000 0.00000 0.00000 0.00000 2.61775 R29 2.05252 -0.00000 -0.00000 0.00000 -0.00000 2.05252 R30 2.58171 0.00000 0.00000 0.00000 0.00000 2.58171 R31 2.60113 -0.00000 0.00000 0.00000 0.00000 2.60113 R32 2.04223 -0.00000 -0.00000 0.00000 0.00000 2.04223 R33 2.65333 0.00000 0.00000 -0.00000 0.00000 2.65333 R34 2.03616 -0.00000 -0.00000 -0.00000 -0.00000 2.03616 R35 2.77325 0.00000 0.00000 -0.00000 0.00000 2.77325 R36 2.64014 0.00000 0.00000 -0.00000 0.00000 2.64014 R37 2.64207 0.00000 0.00000 -0.00000 0.00000 2.64207 R38 2.61230 0.00000 -0.00000 0.00000 -0.00000 2.61230 R39 2.04110 -0.00000 -0.00000 -0.00000 -0.00000 2.04110 R40 2.64058 0.00000 -0.00000 0.00000 -0.00000 2.64058 R41 2.04052 -0.00000 -0.00000 0.00000 -0.00000 2.04052 R42 2.64229 0.00000 -0.00000 0.00000 0.00000 2.64229 R43 2.69855 0.00000 -0.00000 0.00000 -0.00000 2.69855 R44 2.61004 0.00000 -0.00000 0.00000 -0.00000 2.61004 R45 2.04086 0.00000 -0.00000 0.00000 -0.00000 2.04086 R46 2.04025 -0.00000 -0.00000 -0.00000 -0.00000 2.04025 A1 1.55281 -0.00000 0.00000 -0.00000 0.00000 1.55281 A2 1.90712 0.00000 0.00000 -0.00000 0.00000 1.90712 A3 1.78887 -0.00000 -0.00000 0.00000 -0.00000 1.78887 A4 1.78510 0.00000 0.00000 -0.00000 0.00000 1.78510 A5 1.91589 -0.00000 -0.00000 0.00000 -0.00000 1.91589 A6 2.10724 -0.00000 -0.00000 0.00000 -0.00000 2.10724 A7 2.25339 0.00000 0.00000 0.00000 0.00000 2.25339 A8 1.95723 -0.00000 0.00000 0.00000 0.00000 1.95723 A9 2.01034 -0.00000 -0.00000 0.00000 -0.00000 2.01034 A10 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 -0.00000 -0.00000 -0.00000 -0.00000 2.12192 A12 1.92446 0.00000 0.00000 -0.00000 0.00000 1.92446 A13 2.21970 -0.00000 -0.00000 0.00000 -0.00000 2.21970 A14 2.13902 -0.00000 0.00000 -0.00000 0.00000 2.13902 A15 1.92989 0.00000 -0.00000 -0.00000 -0.00000 1.92989 A16 1.87877 -0.00000 0.00000 0.00000 0.00000 1.87877 A17 1.91740 0.00000 0.00000 0.00000 0.00000 1.91740 A18 1.92798 -0.00000 0.00000 -0.00000 0.00000 1.92798 A19 1.88826 -0.00000 -0.00000 0.00000 -0.00000 1.88826 A20 1.92181 -0.00000 -0.00000 0.00000 -0.00000 1.92181 A21 1.83125 0.00000 -0.00000 0.00000 -0.00000 1.83125 A22 1.95281 -0.00000 -0.00000 0.00000 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0.00000 2.10828 A60 2.07166 -0.00000 -0.00000 -0.00000 -0.00000 2.07165 A61 2.08848 0.00000 0.00000 -0.00000 0.00000 2.08848 A62 2.09983 -0.00000 -0.00000 0.00000 -0.00000 2.09983 A63 2.09488 -0.00000 0.00000 -0.00000 0.00000 2.09488 A64 2.09907 -0.00000 -0.00000 -0.00000 -0.00000 2.09907 A65 2.09150 0.00000 0.00000 0.00000 0.00000 2.09150 A66 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A67 2.08761 -0.00000 0.00000 -0.00000 0.00000 2.08761 A68 2.09416 0.00000 -0.00000 -0.00000 -0.00000 2.09416 A69 2.10141 -0.00000 -0.00000 0.00000 0.00000 2.10141 A70 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A71 2.07958 -0.00000 -0.00000 0.00000 -0.00000 2.07958 A72 2.09930 -0.00000 -0.00000 -0.00000 -0.00000 2.09930 A73 3.14200 0.00000 -0.00000 0.00000 -0.00000 3.14200 A74 3.14126 -0.00000 -0.00000 -0.00000 -0.00000 3.14126 D1 -0.00594 0.00000 0.00000 -0.00000 0.00000 -0.00594 D2 3.08046 0.00000 0.00000 -0.00000 0.00000 3.08046 D3 0.00231 -0.00000 0.00000 0.00000 0.00000 0.00231 D4 3.13792 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0.00000 0.00000 0.00000 0.07767 D59 3.13592 0.00000 0.00000 0.00000 0.00000 3.13592 D60 -0.05089 0.00000 -0.00000 0.00000 -0.00000 -0.05089 D61 0.05206 -0.00000 -0.00000 0.00000 -0.00000 0.05206 D62 -3.13475 -0.00000 -0.00000 0.00000 -0.00000 -3.13475 D63 -3.10158 -0.00000 -0.00000 -0.00000 -0.00000 -3.10158 D64 0.08206 -0.00000 0.00000 -0.00000 0.00000 0.08206 D65 0.08592 -0.00000 0.00000 -0.00000 0.00000 0.08592 D66 -3.01363 0.00000 0.00000 -0.00000 0.00000 -3.01363 D67 -0.03782 -0.00000 -0.00000 0.00000 -0.00000 -0.03782 D68 3.05958 -0.00000 -0.00000 0.00000 -0.00000 3.05958 D69 3.05048 0.00000 -0.00000 0.00000 -0.00000 3.05048 D70 -0.04363 0.00000 -0.00000 -0.00000 -0.00000 -0.04363 D71 0.08517 -0.00000 0.00000 -0.00000 0.00000 0.08518 D72 -3.11610 0.00000 0.00000 -0.00000 0.00000 -3.11610 D73 -3.06508 -0.00000 0.00000 -0.00000 0.00000 -3.06508 D74 0.01683 -0.00000 0.00000 -0.00000 0.00000 0.01683 D75 0.00174 -0.00000 -0.00000 -0.00000 -0.00000 0.00174 D76 3.13365 -0.00000 0.00000 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0.00000 -0.00000 0.00000 -0.00380 D95 -0.00096 0.00000 0.00000 -0.00000 0.00000 -0.00096 D96 3.14090 0.00000 -0.00000 -0.00000 -0.00000 3.14090 D97 3.13939 0.00000 0.00000 -0.00000 0.00000 3.13939 D98 -0.00194 0.00000 0.00000 -0.00000 0.00000 -0.00193 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D103 0.00035 -0.00000 -0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 0.00000 -0.00000 0.00000 -0.00000 3.14051 D105 -3.14053 -0.00000 -0.00000 -0.00000 -0.00000 -3.14053 D106 -0.00037 0.00000 -0.00000 0.00000 -0.00000 -0.00037 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 0.000023 0.000004 NO Predicted change in Energy=-9.335351D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232988 5.345030 7.761932 2 9 0 -0.190507 7.364957 1.404118 3 9 0 2.984921 10.101591 4.850508 4 8 0 2.750453 5.900376 5.089308 5 1 0 1.807514 5.708604 5.015877 6 7 0 4.881589 6.221706 1.538580 7 7 0 4.823725 8.230828 2.567277 8 7 0 4.701906 7.230225 3.467404 9 7 0 1.897488 7.717778 8.766771 10 7 0 -0.126121 9.166919 15.928871 11 6 0 4.932426 7.573718 1.431011 12 6 0 4.726899 6.044479 2.835256 13 6 0 4.432866 7.515266 4.852069 14 6 0 2.936210 7.293472 5.171724 15 6 0 2.054724 8.057731 4.143423 16 6 0 1.276309 7.346433 3.231457 17 6 0 0.556280 8.057445 2.289046 18 6 0 0.540327 9.448888 2.264294 19 6 0 1.343761 10.158564 3.141664 20 6 0 2.091771 9.443500 4.033641 21 6 0 2.580967 7.822247 6.499323 22 6 0 2.227450 7.106035 7.620355 23 6 0 1.797229 5.503446 9.373219 24 6 0 1.660100 6.849269 9.749259 25 6 0 1.279789 7.324117 11.084756 26 6 0 1.086457 6.437881 12.147346 27 6 0 0.724787 6.907748 13.396091 28 6 0 0.552448 8.280026 13.595321 29 6 0 0.745418 9.175293 12.538751 30 6 0 1.106519 8.695444 11.294968 31 6 0 0.178045 8.769363 14.883568 32 1 0 5.059810 8.087032 0.492431 33 1 0 4.632986 5.108150 3.356888 34 1 0 1.257847 6.267788 3.199757 35 1 0 -0.142547 9.934025 1.572890 36 1 0 2.587619 8.896363 6.618275 37 1 0 1.651087 4.629205 9.985857 38 1 0 1.220070 5.374658 12.011964 39 1 0 0.576745 6.220012 14.215273 40 1 0 0.611340 10.235034 12.697892 41 1 0 1.257340 9.376959 10.471289 42 1 0 4.710497 8.546193 5.035052 43 1 0 5.017467 6.852207 5.486244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097551 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802505 4.447515 4.551040 0.965040 0.000000 6 N 6.820099 5.201082 5.442400 4.153633 4.669561 7 N 6.482607 5.219692 3.477657 4.011247 4.631931 8 N 5.300235 5.311403 3.620187 2.864829 3.618095 9 N 2.598499 7.661127 4.711920 4.189777 4.256064 10 N 9.320468 14.636245 11.544796 11.680800 11.610010 11 C 7.234264 5.127255 4.677165 4.576486 5.108326 12 C 5.566054 5.288922 4.853440 3.001309 3.659335 13 C 4.244608 5.769448 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407840 1.951935 15 C 4.525940 3.608988 2.354272 2.456200 2.518072 16 C 5.044409 2.343300 3.623751 2.777732 2.479681 17 C 6.334116 1.349196 4.078959 4.160386 3.810282 18 C 7.066171 2.369977 3.618088 5.045523 4.813179 19 C 6.731100 3.630053 2.369978 4.889199 4.850761 20 C 5.542342 4.055062 1.377705 3.755267 3.872343 21 C 2.802119 5.818187 2.842038 2.389656 2.695613 22 C 1.766696 6.674965 4.149599 2.851902 2.985376 23 C 1.676672 8.421573 6.558084 4.406595 4.362182 24 C 2.557422 8.563413 6.027479 4.878976 4.871114 25 C 3.983282 9.791741 7.034749 6.335241 6.302354 26 C 4.662694 10.858502 8.382767 7.271430 7.204833 27 C 6.038254 12.035540 9.398714 8.609341 8.534532 28 C 6.742911 12.248051 9.257796 9.101989 9.044018 29 C 6.300935 11.319599 8.061172 8.380897 8.351025 30 C 4.997655 10.063865 6.858331 7.001795 6.988533 31 C 8.164959 13.557425 10.503128 10.525013 10.459194 32 H 8.267717 5.377583 5.230339 5.589801 6.057715 33 H 5.022003 5.672087 5.466395 2.678215 3.331079 34 H 4.755609 2.554570 4.517278 2.435830 1.978158 35 H 8.062648 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103329 2.176103 3.367520 3.652130 37 H 2.407666 9.193588 7.622200 5.176936 5.088249 38 H 4.369171 10.884733 8.760425 7.109262 7.028644 39 H 6.719699 12.885080 10.419443 9.386715 9.295441 40 H 7.134815 11.680310 8.199582 9.014190 8.996264 41 H 4.954690 9.399894 5.924762 6.578885 6.597048 42 H 4.880714 6.212797 2.330436 3.293185 4.059507 43 H 3.899187 6.636991 3.885086 2.490561 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961773 6.874577 6.015460 0.000000 10 N 15.518759 14.279686 13.503658 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781472 14.308885 13 C 3.585227 2.425917 1.439071 4.668410 12.091645 14 C 4.258276 3.350297 2.454870 3.766078 11.340365 15 C 4.259972 3.190857 2.854705 4.638495 12.036742 16 C 4.138706 3.715838 3.435679 5.582425 12.903693 17 C 4.758302 4.280018 4.388512 6.623831 13.701876 18 C 5.457831 4.463515 4.867101 6.864461 13.683724 19 C 5.530367 4.019482 4.467484 6.156775 12.909553 20 C 4.938458 3.329320 3.468720 5.041665 12.103389 21 C 5.697680 4.545095 3.747187 2.370522 9.902163 22 C 6.694362 5.791321 4.835842 1.340661 8.877948 23 C 8.450487 7.932158 6.804232 2.298064 7.752218 24 C 8.842345 7.968569 6.989951 1.332645 6.837375 25 C 10.262443 9.269793 8.351273 2.430962 5.370098 26 C 11.269236 10.438370 9.436137 3.704618 4.818498 27 C 12.583728 11.653971 10.700481 4.843757 3.498982 28 C 12.974711 11.826410 10.995216 5.043823 2.586985 29 C 12.117563 10.814569 10.085952 4.204693 3.500366 30 C 10.749773 9.497688 8.737530 2.823693 4.818168 31 C 14.377155 13.174346 12.375907 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865739 16.320040 33 H 2.146638 3.226606 2.126069 6.599996 14.041989 34 H 3.986620 4.119349 3.586009 5.788200 13.128239 35 H 6.246954 5.343552 5.862461 7.799066 14.376471 36 H 6.182183 4.674793 4.144178 2.545855 9.701793 37 H 9.183065 8.835873 7.652649 3.329590 7.685618 38 H 11.127263 10.504578 9.411473 4.059604 5.615660 39 H 13.387690 12.560097 11.556565 5.802917 3.480617 40 H 12.604446 11.153044 10.533922 4.841949 3.481945 41 H 10.143179 8.746778 8.094931 2.463341 5.634118 42 H 4.202122 2.490420 2.046795 4.746052 11.935386 43 H 4.000006 3.233961 2.078026 4.609266 11.868565 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249276 3.197754 1.546399 0.000000 15 C 3.984046 3.592354 2.540080 1.555157 0.000000 16 C 4.081722 3.709263 3.552287 2.553961 1.394116 17 C 4.485629 4.663093 4.678778 3.815436 2.384124 18 C 4.847799 5.426175 5.058392 4.340417 2.785649 19 C 4.741970 5.335279 4.410792 3.855618 2.433616 20 C 4.282416 4.464680 3.141439 2.575060 1.390604 21 C 5.592755 4.603355 2.497442 1.472522 2.425417 22 C 6.770790 5.501938 3.562968 2.556026 3.608963 23 C 8.786020 7.184751 5.606675 4.706807 5.825928 24 C 8.968065 7.606338 5.666944 4.772798 5.748173 25 C 10.324672 9.031849 6.987476 6.140734 7.022878 26 C 11.442091 10.006129 8.098166 7.267251 8.223396 27 C 12.700822 11.326667 9.333769 8.525221 9.418230 28 C 12.948108 11.755965 9.596195 8.809801 9.573119 29 C 11.978229 10.945867 8.685508 7.912895 8.569991 30 C 10.639242 9.576090 7.346316 6.542738 7.242262 31 C 14.317995 13.163544 10.968466 10.203218 10.926072 32 H 1.077335 3.125969 4.441443 5.199538 4.728758 33 H 3.142880 1.075933 2.840743 3.308823 3.995761 34 H 4.282108 3.495289 3.790393 2.785244 2.174722 35 H 5.598798 6.358745 6.126812 5.422442 3.867315 36 H 5.844246 5.198172 2.903765 2.187073 2.666865 37 H 9.624071 7.911683 6.513327 5.650287 6.786144 38 H 11.426899 9.846750 8.134394 7.308616 8.355205 39 H 13.573571 12.114429 10.208671 9.407719 10.344264 40 H 12.357062 11.479119 9.141015 8.408390 8.944436 41 H 9.923938 9.025091 6.717552 5.936743 6.512915 42 H 3.739528 3.331358 1.083224 2.176254 2.843717 43 H 4.119797 2.786502 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550702 4.677724 4.974499 4.273515 2.991215 22 C 4.497210 5.667526 6.084631 5.491585 4.283301 23 C 6.433445 7.632062 8.226975 7.791536 6.642430 24 C 6.547993 7.637596 8.002287 7.396743 6.291634 25 C 7.853332 8.855831 9.102857 8.433913 7.407383 26 C 8.964073 10.004507 10.345972 9.747410 8.710719 27 C 10.189034 11.167660 11.419646 10.775166 9.795619 28 C 10.430976 11.308466 11.391161 10.650541 9.754430 29 C 9.500121 10.312216 10.280145 9.467316 8.615190 30 C 8.177339 9.045244 9.079720 8.286939 7.365947 31 C 11.789937 12.620296 12.642748 11.881123 11.038013 32 H 4.729232 4.848761 5.041814 5.011857 4.815541 33 H 4.036450 5.143750 6.065116 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948716 4.855135 4.842916 3.902199 2.688039 37 H 7.290111 8.496607 9.169823 8.804046 7.668149 38 H 8.999354 10.108071 10.586711 10.078853 8.998276 39 H 11.063564 12.066958 12.379534 11.778171 10.786650 40 H 9.919658 10.634331 10.463414 9.584560 8.825387 41 H 7.519213 8.317553 8.238570 7.371687 6.491842 42 H 4.060299 5.003693 5.087463 4.185639 2.943758 43 H 4.395974 5.619329 6.096596 5.470390 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792430 3.598290 2.551851 1.467538 0.000000 26 C 6.004181 4.716136 3.012332 2.499826 1.397100 27 C 7.200494 5.971301 4.393825 3.765318 2.413226 28 C 7.394432 6.315386 5.204327 4.250429 2.783114 29 C 6.455591 5.537947 4.960782 3.745437 2.413816 30 C 5.092610 4.157581 3.789334 2.470634 1.398124 31 C 8.773062 7.727935 6.606960 5.678414 4.211122 32 H 6.503655 7.732524 9.807536 9.938760 11.272442 33 H 4.631631 5.287278 6.662884 7.261677 8.710591 34 H 3.879964 4.602660 6.243940 6.587556 7.955471 35 H 6.012228 7.084226 9.178121 8.922907 9.965454 36 H 1.080704 2.083065 4.441432 3.854082 4.912416 37 H 4.818310 3.473108 1.077488 2.232654 2.933937 38 H 6.183198 4.826874 2.704195 2.736410 2.159553 39 H 8.131417 6.855859 5.044654 4.638417 3.393148 40 H 6.937091 6.179306 5.903195 4.610612 3.394477 41 H 4.466053 3.771741 4.062184 2.659465 2.142663 42 H 2.683857 3.863078 6.046911 5.865852 7.061313 43 H 2.811376 3.521797 5.224716 5.426344 6.748056 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423538 13.663366 13.857824 12.841812 11.519266 33 H 9.571740 10.922371 11.468962 10.768540 9.397753 34 H 8.950847 10.230295 10.611995 9.794538 8.452742 35 H 11.205026 12.235143 12.155558 11.027886 9.879932 36 H 6.234441 7.305034 7.293899 6.206734 4.909734 37 H 2.874395 4.204698 5.250117 5.291920 4.306347 38 H 1.080104 2.124024 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256111 9.406240 9.520421 8.510177 7.224782 43 H 7.745630 8.999770 9.366545 8.566503 7.241153 31 32 33 34 35 31 C 0.000000 32 H 15.211905 0.000000 33 H 12.888574 4.154640 0.000000 34 H 11.997304 5.009410 3.572256 0.000000 35 H 13.365380 5.625238 7.019790 4.248423 0.000000 36 H 8.610299 6.655277 5.400994 4.512645 5.829791 37 H 6.580147 10.663072 7.284528 6.992192 10.106249 38 H 4.566832 12.441874 9.307490 8.857432 11.472525 39 H 2.665477 14.556787 11.644478 11.036656 13.196255 40 H 2.667042 13.167236 11.389159 10.313660 11.154579 41 H 4.582822 10.756407 8.957255 7.908357 9.025050 42 H 10.843716 4.579111 3.826537 4.525509 6.120840 43 H 10.742680 5.144391 2.779158 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585171 2.201495 0.000000 39 H 8.301859 4.644657 2.446030 0.000000 40 H 6.531422 6.313598 4.946141 4.292323 0.000000 41 H 4.104428 4.788720 4.288762 4.944385 2.472119 42 H 2.671296 7.015216 8.421343 10.333222 8.852931 43 H 3.371087 6.043241 7.693399 9.814053 9.103040 41 42 43 41 H 0.000000 42 H 6.493622 0.000000 43 H 6.735250 1.779717 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): 0.3356620 0.0584122 0.0556087 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 2821.9891810538 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 = 2821.9539909304 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 191. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2894 1244. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 191. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3230 371. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.49D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001203 -0.000000258 -0.000000588 2 9 -0.000001741 0.000002891 0.000000626 3 9 0.000001006 -0.000000039 0.000000366 4 8 -0.000001621 0.000000069 -0.000000590 5 1 -0.000001762 0.000000704 -0.000000363 6 7 -0.000002440 -0.000000429 -0.000001124 7 7 -0.000000843 -0.000000636 -0.000000615 8 7 -0.000001229 -0.000000791 -0.000000824 9 7 0.000000624 -0.000000287 0.000000112 10 7 0.000003632 -0.000000756 0.000001068 11 6 -0.000001598 -0.000000425 -0.000000805 12 6 -0.000002182 -0.000000648 -0.000001128 13 6 -0.000000642 -0.000000955 -0.000000671 14 6 -0.000000693 -0.000000081 -0.000000292 15 6 -0.000000505 0.000000791 0.000000138 16 6 -0.000001229 0.000001486 0.000000191 17 6 -0.000001036 0.000002174 0.000000584 18 6 -0.000000141 0.000002212 0.000000933 19 6 0.000000589 0.000001438 0.000000899 20 6 0.000000381 0.000000788 0.000000493 21 6 0.000000033 -0.000000164 -0.000000061 22 6 -0.000000104 -0.000000215 -0.000000148 23 6 -0.000000639 -0.000000372 -0.000000403 24 6 0.000000343 -0.000000382 -0.000000030 25 6 0.000001040 -0.000000468 0.000000189 26 6 0.000000776 -0.000000603 0.000000032 27 6 0.000001442 -0.000000662 0.000000252 28 6 0.000002382 -0.000000611 0.000000645 29 6 0.000002649 -0.000000495 0.000000821 30 6 0.000001979 -0.000000402 0.000000590 31 6 0.000003086 -0.000000713 0.000000826 32 1 -0.000001537 -0.000000279 -0.000000716 33 1 -0.000002634 -0.000000712 -0.000001333 34 1 -0.000001929 0.000001505 -0.000000066 35 1 -0.000000035 0.000002820 0.000001245 36 1 0.000000761 -0.000000202 0.000000201 37 1 -0.000001023 -0.000000436 -0.000000585 38 1 0.000000051 -0.000000659 -0.000000277 39 1 0.000001237 -0.000000788 0.000000118 40 1 0.000003386 -0.000000440 0.000001103 41 1 0.000002185 -0.000000298 0.000000703 42 1 0.000000075 -0.000001181 -0.000000501 43 1 -0.000000890 -0.000001491 -0.000001012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003632 RMS 0.000001160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000035 RMS 0.000000007 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= -2.27D-11 DEPred=-9.34D-12 R= 2.44D+00 Trust test= 2.44D+00 RLast= 7.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00089 0.00346 0.00512 0.00618 0.00961 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01973 0.02088 0.02119 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02326 0.02383 0.02478 0.02504 0.02517 Eigenvalues --- 0.02724 0.02939 0.03939 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07141 0.07338 Eigenvalues --- 0.07947 0.08365 0.09125 0.11870 0.12707 Eigenvalues --- 0.14211 0.15808 0.15870 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16099 Eigenvalues --- 0.16142 0.16756 0.20178 0.21427 0.22088 Eigenvalues --- 0.22718 0.23006 0.23188 0.23739 0.23818 Eigenvalues --- 0.24025 0.24399 0.24804 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33117 0.34248 0.34730 Eigenvalues --- 0.34949 0.35365 0.35519 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38014 0.40979 Eigenvalues --- 0.41089 0.41391 0.42084 0.42497 0.42970 Eigenvalues --- 0.44026 0.45216 0.45580 0.46210 0.46382 Eigenvalues --- 0.46631 0.47178 0.47474 0.47844 0.49753 Eigenvalues --- 0.50297 0.52079 0.52447 0.52611 0.53458 Eigenvalues --- 0.53977 0.54752 0.55082 0.57035 0.57640 Eigenvalues --- 0.60902 0.67164 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-1.09524490D-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= 8.93653451D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001644 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 3.33857 0.00000 0.00000 0.00000 0.00000 3.33857 R2 3.16845 0.00000 0.00000 0.00000 0.00000 3.16845 R3 2.54961 0.00000 0.00000 0.00000 0.00000 2.54961 R4 2.60348 -0.00000 0.00000 -0.00000 -0.00000 2.60348 R5 1.82366 -0.00000 0.00000 0.00000 0.00000 1.82366 R6 2.66043 0.00000 0.00000 0.00000 0.00000 2.66043 R7 2.56481 0.00000 0.00000 -0.00000 -0.00000 2.56481 R8 2.49036 -0.00000 0.00000 0.00000 0.00000 2.49036 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48893 0.00000 0.00000 0.00000 0.00000 2.48893 R11 2.53972 0.00000 0.00000 -0.00000 -0.00000 2.53972 R12 2.71945 0.00000 0.00000 0.00000 0.00000 2.71945 R13 2.53348 0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.51833 0.00000 0.00000 -0.00000 -0.00000 2.51833 R15 2.19015 0.00000 0.00000 0.00000 0.00000 2.19015 R16 2.03587 0.00000 0.00000 0.00000 0.00000 2.03587 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92227 -0.00000 0.00000 0.00000 0.00000 2.92227 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05588 -0.00000 0.00000 0.00000 0.00000 2.05588 R21 2.93882 0.00000 0.00000 0.00000 0.00000 2.93882 R22 2.78266 0.00000 0.00000 -0.00000 -0.00000 2.78266 R23 2.63450 0.00000 0.00000 -0.00000 -0.00000 2.63450 R24 2.62786 -0.00000 0.00000 -0.00000 -0.00000 2.62786 R25 2.61310 -0.00000 0.00000 0.00000 0.00000 2.61310 R26 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R27 2.63003 0.00000 0.00000 -0.00000 -0.00000 2.63003 R28 2.61775 0.00000 0.00000 0.00000 0.00000 2.61775 R29 2.05252 0.00000 0.00000 0.00000 0.00000 2.05252 R30 2.58171 -0.00000 0.00000 -0.00000 -0.00000 2.58171 R31 2.60113 -0.00000 0.00000 -0.00000 -0.00000 2.60113 R32 2.04223 -0.00000 0.00000 -0.00000 -0.00000 2.04223 R33 2.65333 0.00000 0.00000 -0.00000 -0.00000 2.65333 R34 2.03616 0.00000 0.00000 0.00000 0.00000 2.03616 R35 2.77325 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2.25339 A8 1.95723 0.00000 0.00000 -0.00000 -0.00000 1.95723 A9 2.01034 0.00000 0.00000 0.00000 0.00000 2.01034 A10 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A11 2.12192 0.00000 0.00000 -0.00000 -0.00000 2.12192 A12 1.92446 0.00000 0.00000 -0.00000 -0.00000 1.92446 A13 2.21970 0.00000 0.00000 0.00000 0.00000 2.21970 A14 2.13902 -0.00000 0.00000 -0.00000 -0.00000 2.13902 A15 1.92989 -0.00000 0.00000 0.00000 0.00000 1.92989 A16 1.87877 0.00000 0.00000 -0.00000 -0.00000 1.87877 A17 1.91740 -0.00000 0.00000 0.00000 0.00000 1.91740 A18 1.92798 0.00000 0.00000 -0.00000 -0.00000 1.92798 A19 1.88826 -0.00000 0.00000 0.00000 0.00000 1.88826 A20 1.92181 0.00000 0.00000 0.00000 0.00000 1.92181 A21 1.83125 -0.00000 0.00000 0.00000 0.00000 1.83125 A22 1.95281 0.00000 0.00000 0.00000 0.00000 1.95281 A23 1.95658 -0.00000 0.00000 -0.00000 -0.00000 1.95658 A24 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A25 1.94803 0.00000 0.00000 -0.00000 -0.00000 1.94803 A26 1.85764 -0.00000 0.00000 0.00000 0.00000 1.85764 A27 2.09242 0.00000 0.00000 -0.00000 -0.00000 2.09242 A28 2.12566 -0.00000 0.00000 -0.00000 -0.00000 2.12566 A29 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 A30 2.06487 -0.00000 0.00000 0.00000 0.00000 2.06487 A31 2.13967 0.00000 0.00000 -0.00000 -0.00000 2.13967 A32 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A33 2.06157 0.00000 0.00000 0.00000 0.00000 2.06157 A34 2.08879 0.00000 0.00000 0.00000 0.00000 2.08879 A35 2.13195 -0.00000 0.00000 -0.00000 -0.00000 2.13195 A36 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A37 2.05453 0.00000 0.00000 0.00000 0.00000 2.05453 A38 2.14004 0.00000 0.00000 0.00000 0.00000 2.14004 A39 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 A40 2.03362 -0.00000 0.00000 0.00000 0.00000 2.03362 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.16342 -0.00000 0.00000 -0.00000 -0.00000 2.16342 A43 2.22609 -0.00000 0.00000 -0.00000 -0.00000 2.22609 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01429 0.00000 0.00000 -0.00000 -0.00000 2.01429 A46 1.96825 -0.00000 0.00000 0.00000 0.00000 1.96825 A47 2.19335 -0.00000 0.00000 -0.00000 -0.00000 2.19335 A48 2.12024 0.00000 0.00000 -0.00000 -0.00000 2.12024 A49 1.95338 -0.00000 0.00000 -0.00000 -0.00000 1.95338 A50 2.10018 -0.00000 0.00000 0.00000 0.00000 2.10018 A51 2.22961 0.00000 0.00000 -0.00000 -0.00000 2.22961 A52 1.99306 -0.00000 0.00000 0.00000 0.00000 1.99306 A53 2.10157 0.00000 0.00000 0.00000 0.00000 2.10157 A54 2.18851 -0.00000 0.00000 -0.00000 -0.00000 2.18851 A55 2.12087 0.00000 0.00000 -0.00000 -0.00000 2.12087 A56 2.07865 0.00000 0.00000 0.00000 0.00000 2.07865 A57 2.08366 -0.00000 0.00000 0.00000 0.00000 2.08366 A58 2.10324 -0.00000 0.00000 -0.00000 -0.00000 2.10324 A59 2.10828 0.00000 0.00000 -0.00000 -0.00000 2.10828 A60 2.07165 0.00000 0.00000 0.00000 0.00000 2.07166 A61 2.08848 0.00000 0.00000 -0.00000 -0.00000 2.08848 A62 2.09983 -0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09488 0.00000 0.00000 -0.00000 -0.00000 2.09488 A64 2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A65 2.09150 -0.00000 0.00000 -0.00000 -0.00000 2.09150 A66 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A67 2.08761 0.00000 0.00000 -0.00000 -0.00000 2.08761 A68 2.09416 0.00000 0.00000 0.00000 0.00000 2.09416 A69 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A70 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A71 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A73 3.14200 -0.00000 0.00000 0.00000 0.00000 3.14200 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00594 -0.00000 0.00000 -0.00000 -0.00000 -0.00594 D2 3.08046 -0.00000 0.00000 -0.00000 -0.00000 3.08046 D3 0.00231 0.00000 0.00000 -0.00000 -0.00000 0.00231 D4 3.13792 0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.84931 0.00000 0.00000 -0.00000 -0.00000 -2.84931 D6 -0.76889 -0.00000 0.00000 -0.00000 -0.00000 -0.76889 D7 1.31659 0.00000 0.00000 0.00000 0.00000 1.31659 D8 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D9 3.13666 -0.00000 0.00000 -0.00000 -0.00000 3.13666 D10 -0.01124 -0.00000 0.00000 -0.00000 -0.00000 -0.01124 D11 3.13337 -0.00000 0.00000 -0.00000 -0.00000 3.13337 D12 -0.01275 -0.00000 0.00000 0.00000 0.00000 -0.01275 D13 -3.04142 -0.00000 0.00000 -0.00000 -0.00000 -3.04142 D14 0.00595 0.00000 0.00000 -0.00000 -0.00000 0.00595 D15 -3.12773 0.00000 0.00000 0.00000 0.00000 -3.12773 D16 0.01589 0.00000 0.00000 -0.00000 -0.00000 0.01589 D17 -3.12856 0.00000 0.00000 0.00000 0.00000 -3.12856 D18 3.03232 0.00000 0.00000 0.00000 0.00000 3.03233 D19 -0.11212 0.00000 0.00000 0.00000 0.00000 -0.11212 D20 1.76021 0.00000 0.00000 0.00000 0.00000 1.76021 D21 -0.34729 0.00000 0.00000 0.00000 0.00000 -0.34728 D22 -2.43999 -0.00000 0.00000 0.00000 0.00000 -2.43999 D23 -1.24429 0.00000 0.00000 0.00000 0.00000 -1.24429 D24 2.93140 0.00000 0.00000 0.00000 0.00000 2.93140 D25 0.83869 -0.00000 0.00000 0.00000 0.00000 0.83870 D26 0.00804 0.00000 0.00000 0.00000 0.00000 0.00804 D27 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D45 0.10710 0.00000 0.00000 0.00000 0.00000 0.10710 D46 -3.02570 0.00000 0.00000 0.00000 0.00000 -3.02570 D47 -1.94156 0.00000 0.00000 0.00000 0.00000 -1.94156 D48 1.20882 0.00000 0.00000 0.00000 0.00000 1.20882 D49 2.24751 0.00000 0.00000 0.00000 0.00000 2.24751 D50 -0.88530 0.00000 0.00000 0.00000 0.00000 -0.88530 D51 -3.08673 0.00000 0.00000 0.00000 0.00000 -3.08673 D52 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D53 -0.02846 0.00000 0.00000 -0.00000 -0.00000 -0.02846 D54 3.05321 -0.00000 0.00000 -0.00000 -0.00000 3.05321 D55 0.03888 -0.00000 0.00000 -0.00000 -0.00000 0.03888 D56 3.13427 -0.00000 0.00000 -0.00000 -0.00000 3.13427 D57 -3.01772 0.00000 0.00000 -0.00000 -0.00000 -3.01772 D58 0.07767 -0.00000 0.00000 -0.00000 -0.00000 0.07767 D59 3.13592 -0.00000 0.00000 -0.00000 -0.00000 3.13592 D60 -0.05089 0.00000 0.00000 0.00000 0.00000 -0.05089 D61 0.05206 0.00000 0.00000 0.00000 0.00000 0.05206 D62 -3.13475 0.00000 0.00000 0.00000 0.00000 -3.13475 D63 -3.10158 -0.00000 0.00000 -0.00000 -0.00000 -3.10158 D64 0.08206 -0.00000 0.00000 -0.00000 -0.00000 0.08206 D65 0.08592 -0.00000 0.00000 -0.00000 -0.00000 0.08592 D66 -3.01363 -0.00000 0.00000 -0.00000 -0.00000 -3.01363 D67 -0.03782 0.00000 0.00000 0.00000 0.00000 -0.03782 D68 3.05958 0.00000 0.00000 0.00000 0.00000 3.05958 D69 3.05048 -0.00000 0.00000 0.00000 0.00000 3.05048 D70 -0.04363 0.00000 0.00000 0.00000 0.00000 -0.04363 D71 0.08518 0.00000 0.00000 -0.00000 -0.00000 0.08518 D72 -3.11610 0.00000 0.00000 -0.00000 -0.00000 -3.11610 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01683 0.00000 0.00000 -0.00000 -0.00000 0.01683 D75 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00174 D76 3.13365 -0.00000 0.00000 -0.00000 -0.00000 3.13365 D77 -3.13333 0.00000 0.00000 0.00000 0.00000 -3.13332 D78 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D79 -3.08873 0.00000 0.00000 0.00003 0.00003 -3.08870 D80 0.05392 0.00000 0.00000 0.00003 0.00003 0.05394 D81 0.06310 0.00000 0.00000 0.00003 0.00003 0.06313 D82 -3.07744 0.00000 0.00000 0.00003 0.00003 -3.07741 D83 -3.13849 -0.00000 0.00000 -0.00000 -0.00000 -3.13849 D84 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D85 0.00205 -0.00000 0.00000 0.00000 0.00000 0.00205 D86 -3.13503 0.00000 0.00000 0.00000 0.00000 -3.13503 D87 3.13865 -0.00000 0.00000 0.00000 0.00000 3.13865 D88 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D89 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D90 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D91 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D94 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D97 3.13939 -0.00000 0.00000 -0.00000 -0.00000 3.13939 D98 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D106 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 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 0.000016 0.000004 NO Predicted change in Energy=-1.401741D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232978 5.345029 7.761930 2 9 0 -0.190503 7.364969 1.404112 3 9 0 2.984927 10.101590 4.850509 4 8 0 2.750445 5.900376 5.089307 5 1 0 1.807505 5.708607 5.015874 6 7 0 4.881588 6.221700 1.538583 7 7 0 4.823730 8.230821 2.567280 8 7 0 4.701905 7.230219 3.467406 9 7 0 1.897486 7.717778 8.766771 10 7 0 -0.126114 9.166917 15.928874 11 6 0 4.932431 7.573712 1.431014 12 6 0 4.726894 6.044473 2.835258 13 6 0 4.432864 7.515260 4.852071 14 6 0 2.936207 7.293471 5.171724 15 6 0 2.054725 8.057734 4.143422 16 6 0 1.276309 7.346440 3.231453 17 6 0 0.556285 8.057455 2.289042 18 6 0 0.540336 9.448897 2.264291 19 6 0 1.343771 10.158570 3.141663 20 6 0 2.091777 9.443503 4.033641 21 6 0 2.580963 7.822246 6.499323 22 6 0 2.227445 7.106036 7.620355 23 6 0 1.797221 5.503446 9.373218 24 6 0 1.660096 6.849270 9.749258 25 6 0 1.279788 7.324117 11.084756 26 6 0 1.086485 6.437883 12.147353 27 6 0 0.724817 6.907750 13.396099 28 6 0 0.552451 8.280025 13.595322 29 6 0 0.745391 9.175290 12.538745 30 6 0 1.106491 8.695442 11.294962 31 6 0 0.178050 8.769361 14.883571 32 1 0 5.059819 8.087025 0.492434 33 1 0 4.632977 5.108144 3.356889 34 1 0 1.257844 6.267794 3.199753 35 1 0 -0.142535 9.934037 1.572885 36 1 0 2.587619 8.896363 6.618275 37 1 0 1.651075 4.629206 9.985856 38 1 0 1.220121 5.374662 12.011976 39 1 0 0.576798 6.220015 14.215287 40 1 0 0.611292 10.235029 12.697882 41 1 0 1.257289 9.376955 10.471277 42 1 0 4.710498 8.546187 5.035055 43 1 0 5.017461 6.852200 5.486247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097554 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802506 4.447516 4.551040 0.965040 0.000000 6 N 6.820098 5.201082 5.442401 4.153633 4.669561 7 N 6.482606 5.219692 3.477659 4.011248 4.631932 8 N 5.300234 5.311403 3.620188 2.864829 3.618095 9 N 2.598499 7.661131 4.711920 4.189777 4.256066 10 N 9.320468 14.636252 11.544797 11.680800 11.610011 11 C 7.234263 5.127255 4.677166 4.576486 5.108326 12 C 5.566052 5.288921 4.853441 3.001309 3.659334 13 C 4.244606 5.769448 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407840 1.951935 15 C 4.525941 3.608988 2.354272 2.456200 2.518072 16 C 5.044411 2.343300 3.623751 2.777732 2.479682 17 C 6.334118 1.349196 4.078959 4.160386 3.810282 18 C 7.066173 2.369977 3.618088 5.045523 4.813179 19 C 6.731102 3.630053 2.369978 4.889199 4.850761 20 C 5.542343 4.055062 1.377704 3.755267 3.872343 21 C 2.802119 5.818187 2.842038 2.389656 2.695613 22 C 1.766697 6.674968 4.149598 2.851902 2.985377 23 C 1.676672 8.421578 6.558084 4.406595 4.362183 24 C 2.557422 8.563418 6.027479 4.878976 4.871115 25 C 3.983282 9.791747 7.034749 6.335241 6.302356 26 C 4.662694 10.858519 8.382766 7.271430 7.204839 27 C 6.038253 12.035557 9.398713 8.609342 8.534537 28 C 6.742910 12.248058 9.257796 9.101989 9.044019 29 C 6.300935 11.319595 8.061174 8.380897 8.351022 30 C 4.997654 10.063860 6.858334 7.001795 6.988530 31 C 8.164958 13.557432 10.503128 10.525013 10.459196 32 H 8.267717 5.377583 5.230341 5.589802 6.057716 33 H 5.022001 5.672086 5.466395 2.678214 3.331078 34 H 4.755611 2.554570 4.517278 2.435830 1.978159 35 H 8.062651 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103329 2.176102 3.367520 3.652130 37 H 2.407667 9.193592 7.622200 5.176937 5.088251 38 H 4.369170 10.884759 8.760422 7.109262 7.028654 39 H 6.719698 12.885103 10.419441 9.386715 9.295449 40 H 7.134815 11.680298 8.199586 9.014189 8.996259 41 H 4.954690 9.399877 5.924767 6.578884 6.597040 42 H 4.880713 6.212796 2.330436 3.293185 4.059507 43 H 3.899185 6.636991 3.885086 2.490561 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961772 6.874577 6.015459 0.000000 10 N 15.518758 14.279686 13.503657 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781471 14.308883 13 C 3.585227 2.425917 1.439071 4.668408 12.091643 14 C 4.258276 3.350298 2.454870 3.766078 11.340366 15 C 4.259972 3.190858 2.854705 4.638496 12.036744 16 C 4.138706 3.715838 3.435679 5.582427 12.903698 17 C 4.758302 4.280019 4.388511 6.623834 13.701883 18 C 5.457831 4.463515 4.867101 6.864464 13.683731 19 C 5.530367 4.019483 4.467484 6.156777 12.909559 20 C 4.938459 3.329321 3.468720 5.041666 12.103392 21 C 5.697680 4.545096 3.747187 2.370522 9.902163 22 C 6.694361 5.791321 4.835841 1.340661 8.877948 23 C 8.450486 7.932158 6.804230 2.298064 7.752217 24 C 8.842344 7.968568 6.989949 1.332645 6.837374 25 C 10.262442 9.269792 8.351271 2.430962 5.370098 26 C 11.269230 10.438364 9.436130 3.704618 4.818498 27 C 12.583724 11.653966 10.700475 4.843756 3.498982 28 C 12.974710 11.826410 10.995215 5.043823 2.586985 29 C 12.117566 10.814574 10.085956 4.204694 3.500366 30 C 10.749776 9.497693 8.737534 2.823694 4.818168 31 C 14.377154 13.174346 12.375905 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865740 16.320041 33 H 2.146638 3.226606 2.126069 6.599994 14.041987 34 H 3.986619 4.119349 3.586008 5.788202 13.128243 35 H 6.246954 5.343552 5.862460 7.799070 14.376480 36 H 6.182183 4.674794 4.144179 2.545855 9.701793 37 H 9.183064 8.835872 7.652648 3.329589 7.685616 38 H 11.127254 10.504567 9.411460 4.059603 5.615660 39 H 13.387683 12.560089 11.556555 5.802916 3.480617 40 H 12.604451 11.153053 10.533930 4.841950 3.481944 41 H 10.143185 8.746788 8.094941 2.463343 5.634117 42 H 4.202122 2.490420 2.046795 4.746051 11.935385 43 H 4.000006 3.233960 2.078026 4.609263 11.868561 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249276 3.197754 1.546399 0.000000 15 C 3.984046 3.592354 2.540080 1.555157 0.000000 16 C 4.081723 3.709262 3.552287 2.553961 1.394116 17 C 4.485630 4.663092 4.678778 3.815436 2.384124 18 C 4.847800 5.426175 5.058392 4.340417 2.785649 19 C 4.741971 5.335279 4.410791 3.855618 2.433616 20 C 4.282417 4.464681 3.141439 2.575060 1.390604 21 C 5.592756 4.603354 2.497442 1.472522 2.425417 22 C 6.770790 5.501937 3.562967 2.556026 3.608964 23 C 8.786019 7.184749 5.606673 4.706807 5.825930 24 C 8.968064 7.606336 5.666942 4.772798 5.748175 25 C 10.324671 9.031847 6.987474 6.140734 7.022880 26 C 11.442086 10.006122 8.098157 7.267249 8.223401 27 C 12.700818 11.326660 9.333761 8.525220 9.418235 28 C 12.948108 11.755963 9.596193 8.809801 9.573122 29 C 11.978232 10.945870 8.685513 7.912896 8.569991 30 C 10.639246 9.576093 7.346321 6.542739 7.242261 31 C 14.317995 13.163542 10.968464 10.203218 10.926075 32 H 1.077335 3.125969 4.441443 5.199539 4.728759 33 H 3.142880 1.075933 2.840743 3.308823 3.995760 34 H 4.282108 3.495288 3.790393 2.785244 2.174722 35 H 5.598798 6.358745 6.126811 5.422442 3.867315 36 H 5.844247 5.198172 2.903765 2.187073 2.666865 37 H 9.624070 7.911681 6.513326 5.650287 6.786145 38 H 11.426890 9.846739 8.134379 7.308614 8.355213 39 H 13.573565 12.114420 10.208659 9.407718 10.344271 40 H 12.357069 11.479125 9.141024 8.408392 8.944434 41 H 9.923946 9.025098 6.717564 5.936745 6.512910 42 H 3.739528 3.331359 1.083224 2.176254 2.843717 43 H 4.119796 2.786503 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550702 4.677725 4.974500 4.273516 2.991215 22 C 4.497211 5.667527 6.084632 5.491587 4.283302 23 C 6.433448 7.632066 8.226979 7.791538 6.642431 24 C 6.547996 7.637600 8.002291 7.396746 6.291635 25 C 7.853336 8.855836 9.102862 8.433917 7.407385 26 C 8.964083 10.004521 10.345985 9.747419 8.710723 27 C 10.189044 11.167674 11.419659 10.775175 9.795624 28 C 10.430980 11.308472 11.391167 10.650545 9.754433 29 C 9.500119 10.312213 10.280142 9.467316 8.615190 30 C 8.177336 9.045239 9.079716 8.286937 7.365946 31 C 11.789942 12.620302 12.642755 11.881128 11.038016 32 H 4.729232 4.848762 5.041815 5.011858 4.815543 33 H 4.036449 5.143749 6.065115 6.030920 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948716 4.855136 4.842916 3.902199 2.688039 37 H 7.290114 8.496611 9.169827 8.804049 7.668151 38 H 8.999369 10.108091 10.586731 10.078865 8.998282 39 H 11.063578 12.066976 12.379552 11.778184 10.786656 40 H 9.919651 10.634322 10.463406 9.584555 8.825385 41 H 7.519203 8.317540 8.238557 7.371679 6.491838 42 H 4.060299 5.003692 5.087462 4.185638 2.943757 43 H 4.395974 5.619329 6.096596 5.470389 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792431 3.598290 2.551851 1.467538 0.000000 26 C 6.004180 4.716136 3.012332 2.499826 1.397100 27 C 7.200493 5.971301 4.393824 3.765317 2.413226 28 C 7.394433 6.315386 5.204326 4.250429 2.783114 29 C 6.455593 5.537948 4.960781 3.745437 2.413816 30 C 5.092612 4.157582 3.789333 2.470633 1.398124 31 C 8.773063 7.727935 6.606959 5.678413 4.211122 32 H 6.503656 7.732524 9.807535 9.938760 11.272442 33 H 4.631630 5.287276 6.662881 7.261675 8.710588 34 H 3.879965 4.602661 6.243943 6.587559 7.955474 35 H 6.012229 7.084228 9.178126 8.922911 9.965460 36 H 1.080704 2.083065 4.441432 3.854081 4.912416 37 H 4.818310 3.473108 1.077488 2.232654 2.933936 38 H 6.183195 4.826872 2.704196 2.736410 2.159553 39 H 8.131416 6.855859 5.044654 4.638417 3.393148 40 H 6.937093 6.179307 5.903194 4.610611 3.394477 41 H 4.466056 3.771742 4.062183 2.659465 2.142663 42 H 2.683857 3.863077 6.046909 5.865849 7.061311 43 H 2.811376 3.521795 5.224713 5.426341 6.748052 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423534 13.663363 13.857824 12.841816 11.519270 33 H 9.571733 10.922364 11.468960 10.768541 9.397755 34 H 8.950857 10.230305 10.611999 9.794535 8.452738 35 H 11.205042 12.235159 12.155565 11.027883 9.879927 36 H 6.234439 7.305033 7.293900 6.206736 4.909736 37 H 2.874395 4.204697 5.250115 5.291917 4.306345 38 H 1.080104 2.124025 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256101 9.406231 9.520419 8.510183 7.224789 43 H 7.745616 8.999757 9.366542 8.566508 7.241160 31 32 33 34 35 31 C 0.000000 32 H 15.211905 0.000000 33 H 12.888571 4.154640 0.000000 34 H 11.997308 5.009410 3.572255 0.000000 35 H 13.365388 5.625239 7.019789 4.248423 0.000000 36 H 8.610300 6.655278 5.400993 4.512645 5.829791 37 H 6.580144 10.663072 7.284526 6.992195 10.106253 38 H 4.566832 12.441866 9.307478 8.857448 11.472548 39 H 2.665477 14.556781 11.644468 11.036670 13.196277 40 H 2.667042 13.167242 11.389164 10.313653 11.154569 41 H 4.582822 10.756415 8.957261 7.908346 9.025034 42 H 10.843715 4.579111 3.826537 4.525508 6.120840 43 H 10.742676 5.144391 2.779159 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585168 2.201497 0.000000 39 H 8.301857 4.644656 2.446031 0.000000 40 H 6.531425 6.313595 4.946141 4.292323 0.000000 41 H 4.104433 4.788718 4.288762 4.944385 2.472119 42 H 2.671296 7.015215 8.421326 10.333209 8.852943 43 H 3.371086 6.043239 7.693377 9.814035 9.103051 41 42 43 41 H 0.000000 42 H 6.493638 0.000000 43 H 6.735266 1.779717 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): 0.3356622 0.0584122 0.0556087 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 2821.9891039503 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 = 2821.9539138277 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= -0.000025 0.000014 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 76. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 2120 1824. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1473. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3074 507. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.32D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001214 -0.000000259 -0.000000564 2 9 -0.000001742 0.000002887 0.000000627 3 9 0.000001054 0.000000002 0.000000408 4 8 -0.000001625 0.000000079 -0.000000589 5 1 -0.000001764 0.000000694 -0.000000361 6 7 -0.000002456 -0.000000419 -0.000001132 7 7 -0.000000856 -0.000000651 -0.000000613 8 7 -0.000001225 -0.000000775 -0.000000817 9 7 0.000000615 -0.000000291 0.000000104 10 7 0.000003634 -0.000000761 0.000001052 11 6 -0.000001581 -0.000000433 -0.000000805 12 6 -0.000002172 -0.000000641 -0.000001133 13 6 -0.000000647 -0.000000960 -0.000000686 14 6 -0.000000696 -0.000000042 -0.000000319 15 6 -0.000000490 0.000000710 0.000000162 16 6 -0.000001207 0.000001493 0.000000213 17 6 -0.000001038 0.000002200 0.000000578 18 6 -0.000000149 0.000002193 0.000000930 19 6 0.000000547 0.000001518 0.000000846 20 6 0.000000346 0.000000716 0.000000477 21 6 0.000000030 -0.000000163 -0.000000053 22 6 -0.000000108 -0.000000226 -0.000000124 23 6 -0.000000617 -0.000000376 -0.000000428 24 6 0.000000351 -0.000000378 -0.000000049 25 6 0.000001034 -0.000000465 0.000000188 26 6 0.000000772 -0.000000609 0.000000023 27 6 0.000001429 -0.000000687 0.000000249 28 6 0.000002381 -0.000000619 0.000000653 29 6 0.000002668 -0.000000476 0.000000802 30 6 0.000001993 -0.000000402 0.000000574 31 6 0.000003076 -0.000000696 0.000000874 32 1 -0.000001539 -0.000000279 -0.000000714 33 1 -0.000002631 -0.000000715 -0.000001331 34 1 -0.000001929 0.000001509 -0.000000064 35 1 -0.000000024 0.000002812 0.000001258 36 1 0.000000757 -0.000000205 0.000000202 37 1 -0.000001019 -0.000000431 -0.000000593 38 1 0.000000038 -0.000000656 -0.000000275 39 1 0.000001228 -0.000000790 0.000000117 40 1 0.000003393 -0.000000431 0.000001108 41 1 0.000002195 -0.000000300 0.000000711 42 1 0.000000078 -0.000001184 -0.000000500 43 1 -0.000000888 -0.000001493 -0.000001007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003634 RMS 0.000001160 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 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= -1.55D-11 DEPred=-1.40D-12 R= 1.10D+01 Trust test= 1.10D+01 RLast= 5.35D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00089 0.00346 0.00512 0.00618 0.00961 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01973 0.02088 0.02119 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02326 0.02383 0.02478 0.02504 0.02517 Eigenvalues --- 0.02724 0.02939 0.03939 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07141 0.07338 Eigenvalues --- 0.07947 0.08365 0.09125 0.11870 0.12707 Eigenvalues --- 0.14211 0.15808 0.15870 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16099 Eigenvalues --- 0.16142 0.16756 0.20178 0.21427 0.22088 Eigenvalues --- 0.22718 0.23006 0.23188 0.23739 0.23818 Eigenvalues --- 0.24025 0.24399 0.24804 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33117 0.34248 0.34730 Eigenvalues --- 0.34949 0.35365 0.35519 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38014 0.40979 Eigenvalues --- 0.41089 0.41391 0.42084 0.42497 0.42970 Eigenvalues --- 0.44026 0.45216 0.45580 0.46210 0.46382 Eigenvalues --- 0.46631 0.47178 0.47474 0.47844 0.49753 Eigenvalues --- 0.50297 0.52079 0.52447 0.52611 0.53458 Eigenvalues --- 0.53977 0.54752 0.55082 0.57035 0.57640 Eigenvalues --- 0.60902 0.67164 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-2.63205204D-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= 8.93653451D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002661 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 3.33857 -0.00000 0.00000 -0.00000 -0.00000 3.33857 R2 3.16845 -0.00000 0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 0.00000 0.00000 -0.00000 -0.00000 2.54961 R4 2.60348 0.00000 0.00000 0.00000 0.00000 2.60348 R5 1.82366 0.00000 0.00000 -0.00000 -0.00000 1.82366 R6 2.66043 0.00000 0.00000 -0.00000 -0.00000 2.66043 R7 2.56481 -0.00000 0.00000 0.00000 0.00000 2.56481 R8 2.49036 0.00000 0.00000 -0.00000 -0.00000 2.49036 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48893 -0.00000 0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 0.00000 0.00000 0.00000 0.00000 2.53972 R12 2.71945 -0.00000 0.00000 -0.00000 -0.00000 2.71945 R13 2.53348 -0.00000 0.00000 -0.00000 -0.00000 2.53348 R14 2.51833 -0.00000 0.00000 0.00000 0.00000 2.51833 R15 2.19015 -0.00000 0.00000 0.00000 0.00000 2.19015 R16 2.03587 -0.00000 0.00000 -0.00000 -0.00000 2.03587 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92227 0.00000 0.00000 -0.00000 -0.00000 2.92227 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05588 0.00000 0.00000 -0.00000 -0.00000 2.05588 R21 2.93882 -0.00000 0.00000 -0.00000 -0.00000 2.93882 R22 2.78266 0.00000 0.00000 0.00000 0.00000 2.78266 R23 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R24 2.62786 0.00000 0.00000 0.00000 0.00000 2.62786 R25 2.61310 0.00000 0.00000 -0.00000 -0.00000 2.61310 R26 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R27 2.63003 -0.00000 0.00000 0.00000 0.00000 2.63003 R28 2.61775 0.00000 0.00000 -0.00000 -0.00000 2.61775 R29 2.05252 -0.00000 0.00000 -0.00000 -0.00000 2.05252 R30 2.58171 0.00000 0.00000 0.00000 0.00000 2.58171 R31 2.60113 -0.00000 0.00000 0.00000 0.00000 2.60113 R32 2.04223 -0.00000 0.00000 0.00000 0.00000 2.04223 R33 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R34 2.03616 -0.00000 0.00000 -0.00000 -0.00000 2.03616 R35 2.77325 0.00000 0.00000 0.00000 0.00000 2.77325 R36 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R37 2.64207 0.00000 0.00000 0.00000 0.00000 2.64207 R38 2.61230 0.00000 0.00000 -0.00000 -0.00000 2.61230 R39 2.04110 -0.00000 0.00000 -0.00000 -0.00000 2.04110 R40 2.64058 0.00000 0.00000 -0.00000 -0.00000 2.64058 R41 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R42 2.64229 0.00000 0.00000 0.00000 0.00000 2.64229 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61004 0.00000 0.00000 -0.00000 -0.00000 2.61004 R45 2.04086 0.00000 0.00000 -0.00000 -0.00000 2.04086 R46 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 A1 1.55281 -0.00000 0.00000 0.00000 0.00000 1.55281 A2 1.90712 0.00000 0.00000 0.00000 0.00000 1.90712 A3 1.78887 -0.00000 0.00000 -0.00000 -0.00000 1.78887 A4 1.78510 0.00000 0.00000 0.00000 0.00000 1.78510 A5 1.91589 -0.00000 0.00000 -0.00000 -0.00000 1.91589 A6 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A7 2.25339 0.00000 0.00000 0.00000 0.00000 2.25339 A8 1.95723 -0.00000 0.00000 0.00000 0.00000 1.95723 A9 2.01034 -0.00000 0.00000 -0.00000 -0.00000 2.01034 A10 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 -0.00000 0.00000 0.00000 0.00000 2.12192 A12 1.92446 0.00000 0.00000 0.00000 0.00000 1.92446 A13 2.21970 -0.00000 0.00000 -0.00000 -0.00000 2.21970 A14 2.13902 -0.00000 0.00000 0.00000 0.00000 2.13902 A15 1.92989 0.00000 0.00000 -0.00000 -0.00000 1.92989 A16 1.87877 -0.00000 0.00000 0.00000 0.00000 1.87877 A17 1.91740 0.00000 0.00000 -0.00000 -0.00000 1.91740 A18 1.92798 -0.00000 0.00000 0.00000 0.00000 1.92798 A19 1.88826 0.00000 0.00000 -0.00000 -0.00000 1.88826 A20 1.92181 -0.00000 0.00000 -0.00000 -0.00000 1.92181 A21 1.83125 0.00000 0.00000 -0.00000 -0.00000 1.83125 A22 1.95281 -0.00000 0.00000 -0.00000 -0.00000 1.95281 A23 1.95658 -0.00000 0.00000 0.00000 0.00000 1.95658 A24 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A25 1.94803 0.00000 0.00000 0.00000 0.00000 1.94803 A26 1.85764 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0.00000 0.00000 0.00000 0.00000 2.09488 A64 2.09907 -0.00000 0.00000 -0.00000 -0.00000 2.09907 A65 2.09150 0.00000 0.00000 0.00000 0.00000 2.09150 A66 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A67 2.08761 0.00000 0.00000 0.00000 0.00000 2.08761 A68 2.09416 0.00000 0.00000 -0.00000 -0.00000 2.09416 A69 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A70 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A71 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A73 3.14200 0.00000 0.00000 -0.00000 -0.00000 3.14200 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00594 0.00000 0.00000 0.00000 0.00000 -0.00594 D2 3.08046 0.00000 0.00000 0.00000 0.00000 3.08046 D3 0.00231 -0.00000 0.00000 0.00000 0.00000 0.00231 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13792 D5 -2.84931 -0.00000 0.00000 -0.00000 -0.00000 -2.84932 D6 -0.76889 0.00000 0.00000 0.00000 0.00000 -0.76889 D7 1.31659 -0.00000 0.00000 -0.00000 -0.00000 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0.00804 -0.00000 0.00000 -0.00000 -0.00000 0.00804 D27 -3.08098 -0.00000 0.00000 -0.00000 -0.00000 -3.08098 D28 -0.00635 0.00000 0.00000 0.00000 0.00000 -0.00634 D29 -3.13879 0.00000 0.00000 -0.00000 -0.00000 -3.13879 D30 1.21141 0.00000 0.00000 0.00000 0.00000 1.21141 D31 -0.89141 0.00000 0.00000 0.00000 0.00000 -0.89141 D32 -2.94889 0.00000 0.00000 0.00000 0.00000 -2.94889 D33 -2.99383 -0.00000 0.00000 0.00000 0.00000 -2.99383 D34 1.18653 0.00000 0.00000 0.00000 0.00000 1.18653 D35 -0.87095 -0.00000 0.00000 0.00000 0.00000 -0.87095 D36 -0.88908 -0.00000 0.00000 0.00000 0.00000 -0.88908 D37 -2.99190 0.00000 0.00000 0.00000 0.00000 -2.99190 D38 1.23380 -0.00000 0.00000 0.00000 0.00000 1.23380 D39 -0.06905 -0.00000 0.00000 0.00000 0.00000 -0.06905 D40 -3.12420 -0.00000 0.00000 0.00000 0.00000 -3.12420 D41 1.95869 -0.00000 0.00000 0.00000 0.00000 1.95869 D42 -1.09646 -0.00000 0.00000 0.00000 0.00000 -1.09646 D43 -2.21183 0.00000 0.00000 0.00000 0.00000 -2.21183 D44 1.01621 0.00000 0.00000 0.00000 0.00000 1.01622 D45 0.10710 -0.00000 0.00000 -0.00000 -0.00000 0.10710 D46 -3.02570 -0.00000 0.00000 -0.00000 -0.00000 -3.02570 D47 -1.94156 -0.00000 0.00000 -0.00000 -0.00000 -1.94156 D48 1.20882 -0.00000 0.00000 -0.00000 -0.00000 1.20882 D49 2.24751 -0.00000 0.00000 -0.00000 -0.00000 2.24751 D50 -0.88530 -0.00000 0.00000 -0.00000 -0.00000 -0.88530 D51 -3.08673 -0.00000 0.00000 -0.00000 -0.00000 -3.08673 D52 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D53 -0.02846 -0.00000 0.00000 0.00000 0.00000 -0.02846 D54 3.05321 0.00000 0.00000 0.00000 0.00000 3.05321 D55 0.03888 0.00000 0.00000 0.00000 0.00000 0.03888 D56 3.13427 0.00000 0.00000 0.00000 0.00000 3.13427 D57 -3.01772 -0.00000 0.00000 0.00000 0.00000 -3.01772 D58 0.07767 0.00000 0.00000 0.00000 0.00000 0.07767 D59 3.13592 0.00000 0.00000 0.00000 0.00000 3.13592 D60 -0.05089 -0.00000 0.00000 -0.00000 -0.00000 -0.05089 D61 0.05206 -0.00000 0.00000 0.00000 0.00000 0.05206 D62 -3.13475 -0.00000 0.00000 -0.00000 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0.05390 D81 0.06313 -0.00000 0.00000 -0.00004 -0.00004 0.06308 D82 -3.07741 -0.00000 0.00000 -0.00004 -0.00004 -3.07746 D83 -3.13849 0.00000 0.00000 0.00000 0.00000 -3.13849 D84 0.00762 -0.00000 0.00000 -0.00000 -0.00000 0.00762 D85 0.00205 0.00000 0.00000 -0.00000 -0.00000 0.00205 D86 -3.13503 -0.00000 0.00000 -0.00000 -0.00000 -3.13503 D87 3.13865 0.00000 0.00000 -0.00000 -0.00000 3.13865 D88 -0.00152 -0.00000 0.00000 -0.00000 -0.00000 -0.00152 D89 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D90 3.14110 -0.00000 0.00000 0.00000 0.00000 3.14110 D91 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13655 0.00000 0.00000 0.00000 0.00000 3.13655 D94 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00380 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14090 0.00000 0.00000 -0.00000 -0.00000 3.14090 D97 3.13939 0.00000 0.00000 0.00000 0.00000 3.13939 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00193 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D106 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 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=-3.672655D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232995 5.345030 7.761933 2 9 0 -0.190509 7.364949 1.404122 3 9 0 2.984917 10.101591 4.850506 4 8 0 2.750458 5.900376 5.089309 5 1 0 1.807519 5.708602 5.015879 6 7 0 4.881589 6.221710 1.538579 7 7 0 4.823722 8.230831 2.567275 8 7 0 4.701907 7.230229 3.467402 9 7 0 1.897490 7.717778 8.766771 10 7 0 -0.126126 9.166921 15.928868 11 6 0 4.932423 7.573722 1.431010 12 6 0 4.726901 6.044483 2.835254 13 6 0 4.432868 7.515269 4.852067 14 6 0 2.936213 7.293472 5.171724 15 6 0 2.054723 8.057729 4.143424 16 6 0 1.276309 7.346430 3.231459 17 6 0 0.556278 8.057440 2.289049 18 6 0 0.540321 9.448882 2.264297 19 6 0 1.343755 10.158560 3.141665 20 6 0 2.091768 9.443499 4.033641 21 6 0 2.580969 7.822247 6.499324 22 6 0 2.227453 7.106035 7.620356 23 6 0 1.797235 5.503446 9.373220 24 6 0 1.660102 6.849269 9.749259 25 6 0 1.279790 7.324116 11.084756 26 6 0 1.086440 6.437879 12.147342 27 6 0 0.724768 6.907747 13.396086 28 6 0 0.552446 8.280027 13.595320 29 6 0 0.745434 9.175295 12.538754 30 6 0 1.106537 8.695446 11.294972 31 6 0 0.178042 8.769364 14.883567 32 1 0 5.059805 8.087036 0.492429 33 1 0 4.632992 5.108153 3.356887 34 1 0 1.257849 6.267784 3.199760 35 1 0 -0.142555 9.934018 1.572892 36 1 0 2.587619 8.896363 6.618275 37 1 0 1.651095 4.629205 9.985858 38 1 0 1.220038 5.374655 12.011956 39 1 0 0.576711 6.220010 14.215265 40 1 0 0.611370 10.235037 12.697899 41 1 0 1.257372 9.376961 10.471296 42 1 0 4.710497 8.546197 5.035051 43 1 0 5.017470 6.852212 5.486243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097549 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802504 4.447515 4.551040 0.965040 0.000000 6 N 6.820100 5.201082 5.442399 4.153633 4.669562 7 N 6.482607 5.219692 3.477656 4.011247 4.631931 8 N 5.300236 5.311404 3.620186 2.864829 3.618095 9 N 2.598499 7.661125 4.711920 4.189777 4.256063 10 N 9.320469 14.636240 11.544795 11.680800 11.610008 11 C 7.234264 5.127255 4.677164 4.576486 5.108326 12 C 5.566055 5.288922 4.853440 3.001310 3.659335 13 C 4.244608 5.769449 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407840 1.951935 15 C 4.525939 3.608988 2.354272 2.456200 2.518072 16 C 5.044408 2.343300 3.623751 2.777732 2.479681 17 C 6.334115 1.349196 4.078959 4.160386 3.810282 18 C 7.066170 2.369977 3.618087 5.045522 4.813179 19 C 6.731099 3.630053 2.369978 4.889199 4.850761 20 C 5.542342 4.055062 1.377705 3.755267 3.872343 21 C 2.802119 5.818186 2.842038 2.389656 2.695612 22 C 1.766696 6.674964 4.149599 2.851902 2.985375 23 C 1.676672 8.421571 6.558084 4.406595 4.362180 24 C 2.557422 8.563411 6.027480 4.878976 4.871113 25 C 3.983282 9.791737 7.034749 6.335241 6.302353 26 C 4.662694 10.858491 8.382768 7.271430 7.204829 27 C 6.038254 12.035530 9.398715 8.609341 8.534528 28 C 6.742911 12.248047 9.257795 9.101989 9.044017 29 C 6.300935 11.319601 8.061170 8.380897 8.351026 30 C 4.997655 10.063869 6.858330 7.001795 6.988535 31 C 8.164959 13.557420 10.503127 10.525013 10.459193 32 H 8.267717 5.377582 5.230338 5.589801 6.057715 33 H 5.022005 5.672088 5.466395 2.678216 3.331080 34 H 4.755608 2.554570 4.517278 2.435830 1.978158 35 H 8.062647 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103328 2.176103 3.367520 3.652130 37 H 2.407666 9.193585 7.622200 5.176936 5.088247 38 H 4.369171 10.884717 8.760427 7.109262 7.028638 39 H 6.719699 12.885065 10.419445 9.386714 9.295436 40 H 7.134816 11.680317 8.199579 9.014190 8.996266 41 H 4.954691 9.399904 5.924760 6.578885 6.597052 42 H 4.880715 6.212797 2.330436 3.293185 4.059507 43 H 3.899188 6.636991 3.885086 2.490560 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961773 6.874577 6.015461 0.000000 10 N 15.518760 14.279686 13.503659 7.582260 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781473 14.308886 13 C 3.585227 2.425917 1.439071 4.668411 12.091646 14 C 4.258275 3.350297 2.454870 3.766078 11.340365 15 C 4.259972 3.190856 2.854705 4.638494 12.036740 16 C 4.138706 3.715837 3.435680 5.582423 12.903690 17 C 4.758301 4.280018 4.388512 6.623829 13.701872 18 C 5.457830 4.463514 4.867101 6.864460 13.683719 19 C 5.530366 4.019482 4.467484 6.156774 12.909550 20 C 4.938458 3.329319 3.468719 5.041664 12.103387 21 C 5.697680 4.545095 3.747187 2.370522 9.902163 22 C 6.694362 5.791321 4.835842 1.340661 8.877948 23 C 8.450488 7.932159 6.804233 2.298064 7.752218 24 C 8.842346 7.968569 6.989952 1.332645 6.837375 25 C 10.262444 9.269793 8.351274 2.430962 5.370098 26 C 11.269239 10.438373 9.436142 3.704619 4.818498 27 C 12.583731 11.653975 10.700485 4.843757 3.498982 28 C 12.974712 11.826410 10.995217 5.043822 2.586985 29 C 12.117562 10.814566 10.085950 4.204693 3.500366 30 C 10.749772 9.497685 8.737527 2.823692 4.818168 31 C 14.377155 13.174346 12.375908 6.440304 1.158976 32 H 2.146073 2.093179 3.116517 8.865739 16.320040 33 H 2.146638 3.226606 2.126069 6.599997 14.041991 34 H 3.986620 4.119349 3.586009 5.788198 13.128236 35 H 6.246954 5.343551 5.862461 7.799064 14.376465 36 H 6.182183 4.674793 4.144178 2.545855 9.701792 37 H 9.183066 8.835873 7.652650 3.329590 7.685620 38 H 11.127268 10.504584 9.411481 4.059605 5.615660 39 H 13.387694 12.560102 11.556571 5.802917 3.480617 40 H 12.604443 11.153039 10.533918 4.841948 3.481945 41 H 10.143175 8.746772 8.094925 2.463340 5.634117 42 H 4.202122 2.490420 2.046795 4.746053 11.935388 43 H 4.000006 3.233961 2.078026 4.609268 11.868567 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513405 0.000000 14 C 4.249276 3.197754 1.546399 0.000000 15 C 3.984045 3.592354 2.540081 1.555157 0.000000 16 C 4.081722 3.709263 3.552287 2.553961 1.394116 17 C 4.485629 4.663093 4.678778 3.815436 2.384124 18 C 4.847799 5.426175 5.058392 4.340417 2.785649 19 C 4.741969 5.335279 4.410792 3.855618 2.433616 20 C 4.282415 4.464680 3.141439 2.575060 1.390604 21 C 5.592755 4.603355 2.497443 1.472522 2.425417 22 C 6.770790 5.501939 3.562969 2.556026 3.608962 23 C 8.786021 7.184752 5.606676 4.706807 5.825927 24 C 8.968065 7.606339 5.666946 4.772798 5.748172 25 C 10.324672 9.031850 6.987478 6.140734 7.022876 26 C 11.442094 10.006133 8.098171 7.267251 8.223392 27 C 12.700824 11.326670 9.333774 8.525221 9.418226 28 C 12.948108 11.755966 9.596196 8.809801 9.573117 29 C 11.978226 10.945866 8.685506 7.912894 8.569991 30 C 10.639240 9.576088 7.346313 6.542737 7.242263 31 C 14.317995 13.163545 10.968467 10.203217 10.926070 32 H 1.077335 3.125969 4.441443 5.199538 4.728757 33 H 3.142880 1.075933 2.840743 3.308824 3.995761 34 H 4.282108 3.495290 3.790393 2.785244 2.174722 35 H 5.598797 6.358745 6.126812 5.422442 3.867315 36 H 5.844246 5.198172 2.903766 2.187073 2.666865 37 H 9.624071 7.911683 6.513328 5.650286 6.786143 38 H 11.426904 9.846757 8.134403 7.308618 8.355201 39 H 13.573575 12.114435 10.208678 9.407720 10.344259 40 H 12.357058 11.479116 9.141009 8.408389 8.944438 41 H 9.923933 9.025086 6.717544 5.936741 6.512918 42 H 3.739528 3.331358 1.083224 2.176254 2.843718 43 H 4.119797 2.786502 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550701 4.677724 4.974499 4.273515 2.991214 22 C 4.497209 5.667524 6.084629 5.491585 4.283301 23 C 6.433443 7.632060 8.226974 7.791535 6.642429 24 C 6.547991 7.637594 8.002284 7.396741 6.291633 25 C 7.853330 8.855828 9.102854 8.433911 7.407382 26 C 8.964066 10.004498 10.345964 9.747404 8.710716 27 C 10.189028 11.167652 11.419638 10.775160 9.795616 28 C 10.430973 11.308462 11.391157 10.650538 9.754428 29 C 9.500122 10.312218 10.280146 9.467317 8.615189 30 C 8.177341 9.045246 9.079722 8.286941 7.365947 31 C 11.789934 12.620292 12.642744 11.881120 11.038011 32 H 4.729231 4.848761 5.041812 5.011855 4.815540 33 H 4.036451 5.143750 6.065116 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948715 4.855135 4.842915 3.902199 2.688039 37 H 7.290109 8.496605 9.169821 8.804045 7.668149 38 H 8.999344 10.108058 10.586700 10.078845 8.998273 39 H 11.063555 12.066946 12.379523 11.778164 10.786646 40 H 9.919661 10.634337 10.463419 9.584562 8.825387 41 H 7.519219 8.317562 8.238578 7.371692 6.491844 42 H 4.060300 5.003693 5.087463 4.185639 2.943758 43 H 4.395974 5.619329 6.096597 5.470390 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404084 0.000000 25 C 4.792430 3.598290 2.551851 1.467539 0.000000 26 C 6.004182 4.716137 3.012332 2.499826 1.397100 27 C 7.200495 5.971301 4.393825 3.765318 2.413226 28 C 7.394432 6.315386 5.204327 4.250430 2.783114 29 C 6.455590 5.537947 4.960783 3.745437 2.413816 30 C 5.092609 4.157581 3.789334 2.470634 1.398124 31 C 8.773062 7.727935 6.606960 5.678414 4.211122 32 H 6.503655 7.732524 9.807536 9.938760 11.272442 33 H 4.631632 5.287279 6.662885 7.261679 8.710592 34 H 3.879964 4.602659 6.243938 6.587554 7.955469 35 H 6.012227 7.084225 9.178119 8.922904 9.965450 36 H 1.080704 2.083065 4.441432 3.854082 4.912416 37 H 4.818310 3.473108 1.077488 2.232654 2.933938 38 H 6.183200 4.826875 2.704195 2.736411 2.159553 39 H 8.131418 6.855860 5.044655 4.638417 3.393148 40 H 6.937089 6.179305 5.903195 4.610612 3.394477 41 H 4.466051 3.771740 4.062184 2.659465 2.142663 42 H 2.683857 3.863078 6.046912 5.865853 7.061314 43 H 2.811377 3.521798 5.224718 5.426346 6.748059 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785012 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423540 13.663369 13.857824 12.841809 11.519263 33 H 9.571745 10.922375 11.468964 10.768539 9.397752 34 H 8.950840 10.230288 10.611992 9.794539 8.452744 35 H 11.205016 12.235133 12.155553 11.027888 9.879935 36 H 6.234442 7.305035 7.293899 6.206732 4.909732 37 H 2.874396 4.204699 5.250118 5.291921 4.306348 38 H 1.080104 2.124024 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256118 9.406246 9.520422 8.510173 7.224777 43 H 7.745638 8.999778 9.366548 8.566500 7.241149 31 32 33 34 35 31 C 0.000000 32 H 15.211904 0.000000 33 H 12.888576 4.154640 0.000000 34 H 11.997301 5.009410 3.572257 0.000000 35 H 13.365375 5.625237 7.019790 4.248423 0.000000 36 H 8.610298 6.655276 5.400994 4.512644 5.829790 37 H 6.580148 10.663072 7.284529 6.992190 10.106247 38 H 4.566832 12.441878 9.307498 8.857422 11.472511 39 H 2.665477 14.556790 11.644484 11.036647 13.196241 40 H 2.667042 13.167231 11.389156 10.313664 11.154586 41 H 4.582822 10.756403 8.957251 7.908364 9.025059 42 H 10.843718 4.579111 3.826537 4.525509 6.120841 43 H 10.742683 5.144391 2.779158 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585174 2.201495 0.000000 39 H 8.301860 4.644657 2.446030 0.000000 40 H 6.531419 6.313600 4.946141 4.292323 0.000000 41 H 4.104425 4.788722 4.288762 4.944385 2.472119 42 H 2.671296 7.015216 8.421353 10.333231 8.852924 43 H 3.371087 6.043243 7.693413 9.814064 9.103033 41 42 43 41 H 0.000000 42 H 6.493612 0.000000 43 H 6.735240 1.779717 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): 0.3356620 0.0584122 0.0556087 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 2821.9892439849 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 = 2821.9540538607 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3005. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3435 1156. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3005. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2534 363. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.40D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001188 -0.000000249 -0.000000584 2 9 -0.000001738 0.000002894 0.000000628 3 9 0.000001013 -0.000000033 0.000000374 4 8 -0.000001608 0.000000067 -0.000000589 5 1 -0.000001770 0.000000708 -0.000000370 6 7 -0.000002416 -0.000000425 -0.000001126 7 7 -0.000000824 -0.000000634 -0.000000607 8 7 -0.000001233 -0.000000798 -0.000000838 9 7 0.000000632 -0.000000283 0.000000108 10 7 0.000003637 -0.000000761 0.000001053 11 6 -0.000001626 -0.000000427 -0.000000807 12 6 -0.000002192 -0.000000646 -0.000001114 13 6 -0.000000645 -0.000000956 -0.000000667 14 6 -0.000000693 -0.000000087 -0.000000275 15 6 -0.000000506 0.000000787 0.000000138 16 6 -0.000001241 0.000001481 0.000000180 17 6 -0.000001032 0.000002190 0.000000586 18 6 -0.000000135 0.000002211 0.000000940 19 6 0.000000577 0.000001409 0.000000892 20 6 0.000000380 0.000000804 0.000000475 21 6 0.000000033 -0.000000177 -0.000000082 22 6 -0.000000107 -0.000000214 -0.000000151 23 6 -0.000000661 -0.000000377 -0.000000398 24 6 0.000000336 -0.000000386 -0.000000024 25 6 0.000001047 -0.000000464 0.000000195 26 6 0.000000775 -0.000000604 0.000000029 27 6 0.000001451 -0.000000677 0.000000245 28 6 0.000002388 -0.000000624 0.000000624 29 6 0.000002647 -0.000000484 0.000000804 30 6 0.000001983 -0.000000409 0.000000583 31 6 0.000003067 -0.000000691 0.000000881 32 1 -0.000001536 -0.000000279 -0.000000717 33 1 -0.000002637 -0.000000716 -0.000001332 34 1 -0.000001931 0.000001508 -0.000000067 35 1 -0.000000033 0.000002820 0.000001247 36 1 0.000000766 -0.000000196 0.000000204 37 1 -0.000001025 -0.000000434 -0.000000576 38 1 0.000000058 -0.000000662 -0.000000282 39 1 0.000001235 -0.000000789 0.000000124 40 1 0.000003384 -0.000000435 0.000001107 41 1 0.000002182 -0.000000298 0.000000703 42 1 0.000000073 -0.000001177 -0.000000500 43 1 -0.000000888 -0.000001491 -0.000001013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003637 RMS 0.000001160 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 0.000000011 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= 8.19D-12 DEPred=-3.67D-12 R=-2.23D+00 Trust test=-2.23D+00 RLast= 8.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00089 0.00346 0.00512 0.00618 0.00961 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01973 0.02088 0.02119 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02326 0.02383 0.02478 0.02504 0.02517 Eigenvalues --- 0.02724 0.02939 0.03939 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07141 0.07338 Eigenvalues --- 0.07947 0.08365 0.09125 0.11870 0.12707 Eigenvalues --- 0.14211 0.15808 0.15870 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16099 Eigenvalues --- 0.16142 0.16756 0.20178 0.21427 0.22088 Eigenvalues --- 0.22718 0.23006 0.23188 0.23739 0.23818 Eigenvalues --- 0.24025 0.24399 0.24804 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33117 0.34248 0.34730 Eigenvalues --- 0.34949 0.35365 0.35519 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38014 0.40979 Eigenvalues --- 0.41089 0.41391 0.42084 0.42497 0.42970 Eigenvalues --- 0.44026 0.45216 0.45580 0.46210 0.46382 Eigenvalues --- 0.46631 0.47178 0.47474 0.47844 0.49753 Eigenvalues --- 0.50297 0.52079 0.52447 0.52611 0.53458 Eigenvalues --- 0.53977 0.54752 0.55082 0.57035 0.57640 Eigenvalues --- 0.60902 0.67164 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-2.49419972D-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= 8.93653451D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002564 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 3.33857 0.00000 0.00000 0.00000 0.00000 3.33857 R2 3.16845 0.00000 0.00000 0.00000 0.00000 3.16845 R3 2.54961 -0.00000 0.00000 0.00000 0.00000 2.54961 R4 2.60348 -0.00000 0.00000 -0.00000 -0.00000 2.60348 R5 1.82366 0.00000 0.00000 0.00000 0.00000 1.82366 R6 2.66043 -0.00000 0.00000 0.00000 0.00000 2.66043 R7 2.56481 0.00000 0.00000 -0.00000 -0.00000 2.56481 R8 2.49036 0.00000 0.00000 0.00000 0.00000 2.49036 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48893 0.00000 0.00000 0.00000 0.00000 2.48893 R11 2.53972 -0.00000 0.00000 -0.00000 -0.00000 2.53972 R12 2.71945 -0.00000 0.00000 0.00000 0.00000 2.71945 R13 2.53348 0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.51833 0.00000 0.00000 -0.00000 -0.00000 2.51833 R15 2.19015 -0.00000 0.00000 -0.00000 -0.00000 2.19015 R16 2.03587 0.00000 0.00000 0.00000 0.00000 2.03587 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92227 -0.00000 0.00000 0.00000 0.00000 2.92227 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05588 -0.00000 0.00000 0.00000 0.00000 2.05588 R21 2.93882 0.00000 0.00000 0.00000 0.00000 2.93882 R22 2.78266 -0.00000 0.00000 -0.00000 -0.00000 2.78266 R23 2.63450 0.00000 0.00000 -0.00000 -0.00000 2.63450 R24 2.62786 -0.00000 0.00000 -0.00000 -0.00000 2.62786 R25 2.61310 -0.00000 0.00000 0.00000 0.00000 2.61310 R26 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R27 2.63003 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R28 2.61775 -0.00000 0.00000 -0.00000 -0.00000 2.61775 R29 2.05252 0.00000 0.00000 0.00000 0.00000 2.05252 R30 2.58171 -0.00000 0.00000 -0.00000 -0.00000 2.58171 R31 2.60113 0.00000 0.00000 -0.00000 -0.00000 2.60113 R32 2.04223 0.00000 0.00000 0.00000 0.00000 2.04223 R33 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R34 2.03616 0.00000 0.00000 0.00000 0.00000 2.03616 R35 2.77325 -0.00000 0.00000 -0.00000 -0.00000 2.77325 R36 2.64014 -0.00000 0.00000 -0.00000 -0.00000 2.64014 R37 2.64207 -0.00000 0.00000 -0.00000 -0.00000 2.64207 R38 2.61230 -0.00000 0.00000 0.00000 0.00000 2.61230 R39 2.04110 0.00000 0.00000 0.00000 0.00000 2.04110 R40 2.64058 -0.00000 0.00000 0.00000 0.00000 2.64058 R41 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R42 2.64229 -0.00000 0.00000 0.00000 0.00000 2.64229 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61004 -0.00000 0.00000 0.00000 0.00000 2.61004 R45 2.04086 -0.00000 0.00000 0.00000 0.00000 2.04086 R46 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 A1 1.55281 0.00000 0.00000 -0.00000 -0.00000 1.55281 A2 1.90712 -0.00000 0.00000 -0.00000 -0.00000 1.90712 A3 1.78887 0.00000 0.00000 0.00000 0.00000 1.78887 A4 1.78510 -0.00000 0.00000 -0.00000 -0.00000 1.78510 A5 1.91589 0.00000 0.00000 0.00000 0.00000 1.91589 A6 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A7 2.25339 -0.00000 0.00000 -0.00000 -0.00000 2.25339 A8 1.95723 0.00000 0.00000 -0.00000 -0.00000 1.95723 A9 2.01034 0.00000 0.00000 0.00000 0.00000 2.01034 A10 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A11 2.12192 0.00000 0.00000 0.00000 0.00000 2.12192 A12 1.92446 -0.00000 0.00000 -0.00000 -0.00000 1.92446 A13 2.21970 0.00000 0.00000 0.00000 0.00000 2.21970 A14 2.13902 0.00000 0.00000 0.00000 0.00000 2.13902 A15 1.92989 -0.00000 0.00000 0.00000 0.00000 1.92989 A16 1.87877 0.00000 0.00000 -0.00000 -0.00000 1.87877 A17 1.91740 -0.00000 0.00000 -0.00000 -0.00000 1.91740 A18 1.92798 0.00000 0.00000 -0.00000 -0.00000 1.92798 A19 1.88826 0.00000 0.00000 0.00000 0.00000 1.88826 A20 1.92181 0.00000 0.00000 0.00000 0.00000 1.92181 A21 1.83125 -0.00000 0.00000 0.00000 0.00000 1.83125 A22 1.95281 0.00000 0.00000 0.00000 0.00000 1.95281 A23 1.95658 0.00000 0.00000 -0.00000 -0.00000 1.95658 A24 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A25 1.94803 -0.00000 0.00000 -0.00000 -0.00000 1.94803 A26 1.85764 0.00000 0.00000 0.00000 0.00000 1.85764 A27 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A28 2.12566 -0.00000 0.00000 -0.00000 -0.00000 2.12566 A29 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 A30 2.06487 -0.00000 0.00000 0.00000 0.00000 2.06487 A31 2.13967 0.00000 0.00000 -0.00000 -0.00000 2.13967 A32 2.07712 0.00000 0.00000 -0.00000 -0.00000 2.07712 A33 2.06157 0.00000 0.00000 -0.00000 -0.00000 2.06157 A34 2.08879 -0.00000 0.00000 -0.00000 -0.00000 2.08879 A35 2.13195 -0.00000 0.00000 0.00000 0.00000 2.13195 A36 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A37 2.05453 0.00000 0.00000 0.00000 0.00000 2.05453 A38 2.14004 0.00000 0.00000 0.00000 0.00000 2.14004 A39 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 A40 2.03362 0.00000 0.00000 0.00000 0.00000 2.03362 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.16342 -0.00000 0.00000 -0.00000 -0.00000 2.16342 A43 2.22609 0.00000 0.00000 0.00000 0.00000 2.22609 A44 2.04278 -0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01429 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2.09488 A64 2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A65 2.09150 -0.00000 0.00000 -0.00000 -0.00000 2.09150 A66 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A67 2.08761 -0.00000 0.00000 -0.00000 -0.00000 2.08761 A68 2.09416 -0.00000 0.00000 0.00000 0.00000 2.09416 A69 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A70 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A71 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A72 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A73 3.14200 -0.00000 0.00000 0.00000 0.00000 3.14200 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00594 -0.00000 0.00000 -0.00000 -0.00000 -0.00594 D2 3.08046 -0.00000 0.00000 -0.00000 -0.00000 3.08046 D3 0.00231 0.00000 0.00000 -0.00000 -0.00000 0.00231 D4 3.13792 0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.84932 0.00000 0.00000 0.00000 0.00000 -2.84931 D6 -0.76889 -0.00000 0.00000 0.00000 0.00000 -0.76889 D7 1.31659 0.00000 0.00000 0.00000 0.00000 1.31659 D8 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D9 3.13666 -0.00000 0.00000 -0.00000 -0.00000 3.13666 D10 -0.01124 -0.00000 0.00000 -0.00000 -0.00000 -0.01124 D11 3.13337 -0.00000 0.00000 -0.00000 -0.00000 3.13337 D12 -0.01275 0.00000 0.00000 0.00000 0.00000 -0.01275 D13 -3.04142 0.00000 0.00000 -0.00000 -0.00000 -3.04142 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00595 D15 -3.12773 0.00000 0.00000 0.00000 0.00000 -3.12773 D16 0.01589 0.00000 0.00000 0.00000 0.00000 0.01589 D17 -3.12856 -0.00000 0.00000 0.00000 0.00000 -3.12856 D18 3.03232 0.00000 0.00000 0.00000 0.00000 3.03233 D19 -0.11212 0.00000 0.00000 0.00000 0.00000 -0.11212 D20 1.76021 0.00000 0.00000 0.00000 0.00000 1.76021 D21 -0.34729 0.00000 0.00000 0.00000 0.00000 -0.34728 D22 -2.43999 0.00000 0.00000 0.00000 0.00000 -2.43999 D23 -1.24429 0.00000 0.00000 0.00000 0.00000 -1.24429 D24 2.93140 0.00000 0.00000 0.00000 0.00000 2.93140 D25 0.83869 0.00000 0.00000 0.00000 0.00000 0.83870 D26 0.00804 0.00000 0.00000 0.00000 0.00000 0.00804 D27 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D45 0.10710 0.00000 0.00000 0.00000 0.00000 0.10710 D46 -3.02570 0.00000 0.00000 0.00000 0.00000 -3.02570 D47 -1.94156 0.00000 0.00000 0.00000 0.00000 -1.94156 D48 1.20882 0.00000 0.00000 0.00000 0.00000 1.20882 D49 2.24751 0.00000 0.00000 0.00000 0.00000 2.24751 D50 -0.88530 0.00000 0.00000 0.00000 0.00000 -0.88530 D51 -3.08673 0.00000 0.00000 0.00000 0.00000 -3.08673 D52 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D53 -0.02846 0.00000 0.00000 -0.00000 -0.00000 -0.02846 D54 3.05321 -0.00000 0.00000 -0.00000 -0.00000 3.05321 D55 0.03888 -0.00000 0.00000 -0.00000 -0.00000 0.03888 D56 3.13427 -0.00000 0.00000 -0.00000 -0.00000 3.13427 D57 -3.01772 -0.00000 0.00000 -0.00000 -0.00000 -3.01772 D58 0.07767 0.00000 0.00000 -0.00000 -0.00000 0.07767 D59 3.13592 -0.00000 0.00000 -0.00000 -0.00000 3.13592 D60 -0.05089 -0.00000 0.00000 0.00000 0.00000 -0.05089 D61 0.05206 0.00000 0.00000 -0.00000 -0.00000 0.05206 D62 -3.13475 0.00000 0.00000 0.00000 0.00000 -3.13475 D63 -3.10158 0.00000 0.00000 0.00000 0.00000 -3.10158 D64 0.08206 0.00000 0.00000 -0.00000 -0.00000 0.08206 D65 0.08592 0.00000 0.00000 -0.00000 -0.00000 0.08592 D66 -3.01363 0.00000 0.00000 -0.00000 -0.00000 -3.01363 D67 -0.03782 0.00000 0.00000 0.00000 0.00000 -0.03782 D68 3.05958 0.00000 0.00000 0.00000 0.00000 3.05958 D69 3.05048 0.00000 0.00000 0.00000 0.00000 3.05048 D70 -0.04363 -0.00000 0.00000 0.00000 0.00000 -0.04363 D71 0.08518 0.00000 0.00000 -0.00000 -0.00000 0.08518 D72 -3.11610 -0.00000 0.00000 -0.00000 -0.00000 -3.11610 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01683 0.00000 0.00000 -0.00000 -0.00000 0.01683 D75 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D76 3.13365 0.00000 0.00000 -0.00000 -0.00000 3.13365 D77 -3.13333 -0.00000 0.00000 0.00000 0.00000 -3.13332 D78 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D79 -3.08875 0.00000 0.00000 0.00004 0.00004 -3.08871 D80 0.05390 0.00000 0.00000 0.00004 0.00004 0.05394 D81 0.06308 0.00000 0.00000 0.00004 0.00004 0.06312 D82 -3.07746 0.00000 0.00000 0.00004 0.00004 -3.07742 D83 -3.13849 -0.00000 0.00000 -0.00000 -0.00000 -3.13849 D84 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D85 0.00205 -0.00000 0.00000 0.00000 0.00000 0.00205 D86 -3.13503 0.00000 0.00000 0.00000 0.00000 -3.13503 D87 3.13865 -0.00000 0.00000 0.00000 0.00000 3.13865 D88 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D89 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D90 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D91 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D94 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D97 3.13939 -0.00000 0.00000 -0.00000 -0.00000 3.13939 D98 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D106 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.425752D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232978 5.345029 7.761930 2 9 0 -0.190503 7.364968 1.404112 3 9 0 2.984926 10.101590 4.850509 4 8 0 2.750445 5.900376 5.089307 5 1 0 1.807506 5.708607 5.015874 6 7 0 4.881588 6.221701 1.538583 7 7 0 4.823729 8.230822 2.567279 8 7 0 4.701905 7.230220 3.467406 9 7 0 1.897486 7.717779 8.766771 10 7 0 -0.126114 9.166917 15.928874 11 6 0 4.932431 7.573713 1.431014 12 6 0 4.726895 6.044473 2.835258 13 6 0 4.432864 7.515260 4.852070 14 6 0 2.936207 7.293471 5.171723 15 6 0 2.054725 8.057734 4.143422 16 6 0 1.276309 7.346439 3.231453 17 6 0 0.556284 8.057454 2.289042 18 6 0 0.540335 9.448896 2.264291 19 6 0 1.343770 10.158569 3.141663 20 6 0 2.091776 9.443503 4.033641 21 6 0 2.580964 7.822246 6.499323 22 6 0 2.227445 7.106036 7.620355 23 6 0 1.797221 5.503446 9.373218 24 6 0 1.660096 6.849270 9.749258 25 6 0 1.279788 7.324117 11.084756 26 6 0 1.086483 6.437882 12.147353 27 6 0 0.724815 6.907749 13.396098 28 6 0 0.552451 8.280025 13.595322 29 6 0 0.745392 9.175290 12.538746 30 6 0 1.106492 8.695442 11.294962 31 6 0 0.178050 8.769361 14.883571 32 1 0 5.059818 8.087026 0.492434 33 1 0 4.632978 5.108144 3.356889 34 1 0 1.257844 6.267794 3.199753 35 1 0 -0.142536 9.934037 1.572885 36 1 0 2.587619 8.896363 6.618275 37 1 0 1.651075 4.629206 9.985856 38 1 0 1.220118 5.374662 12.011975 39 1 0 0.576795 6.220015 14.215286 40 1 0 0.611295 10.235029 12.697883 41 1 0 1.257292 9.376955 10.471278 42 1 0 4.710498 8.546187 5.035055 43 1 0 5.017462 6.852200 5.486247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097553 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802506 4.447516 4.551040 0.965040 0.000000 6 N 6.820098 5.201082 5.442401 4.153633 4.669561 7 N 6.482606 5.219692 3.477659 4.011248 4.631931 8 N 5.300234 5.311403 3.620188 2.864829 3.618094 9 N 2.598499 7.661130 4.711920 4.189777 4.256066 10 N 9.320468 14.636252 11.544797 11.680800 11.610011 11 C 7.234263 5.127255 4.677166 4.576486 5.108326 12 C 5.566053 5.288921 4.853441 3.001309 3.659334 13 C 4.244606 5.769448 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407841 1.951935 15 C 4.525941 3.608988 2.354272 2.456200 2.518072 16 C 5.044410 2.343300 3.623751 2.777733 2.479682 17 C 6.334118 1.349196 4.078959 4.160386 3.810282 18 C 7.066173 2.369977 3.618088 5.045523 4.813179 19 C 6.731101 3.630053 2.369978 4.889199 4.850761 20 C 5.542343 4.055062 1.377704 3.755267 3.872343 21 C 2.802119 5.818187 2.842038 2.389656 2.695613 22 C 1.766696 6.674967 4.149598 2.851902 2.985377 23 C 1.676672 8.421577 6.558084 4.406595 4.362183 24 C 2.557422 8.563418 6.027479 4.878976 4.871116 25 C 3.983282 9.791746 7.034749 6.335241 6.302356 26 C 4.662694 10.858518 8.382766 7.271430 7.204839 27 C 6.038253 12.035556 9.398713 8.609342 8.534537 28 C 6.742910 12.248058 9.257796 9.101989 9.044020 29 C 6.300935 11.319595 8.061174 8.380897 8.351023 30 C 4.997654 10.063860 6.858334 7.001795 6.988530 31 C 8.164958 13.557432 10.503128 10.525013 10.459196 32 H 8.267717 5.377583 5.230341 5.589802 6.057716 33 H 5.022001 5.672086 5.466395 2.678214 3.331078 34 H 4.755611 2.554570 4.517278 2.435830 1.978159 35 H 8.062650 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103329 2.176102 3.367520 3.652130 37 H 2.407667 9.193592 7.622200 5.176937 5.088251 38 H 4.369170 10.884757 8.760422 7.109262 7.028654 39 H 6.719698 12.885102 10.419442 9.386715 9.295449 40 H 7.134815 11.680299 8.199586 9.014189 8.996259 41 H 4.954690 9.399878 5.924766 6.578885 6.597041 42 H 4.880713 6.212796 2.330436 3.293185 4.059507 43 H 3.899185 6.636991 3.885086 2.490561 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961772 6.874577 6.015459 0.000000 10 N 15.518759 14.279686 13.503657 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781471 14.308883 13 C 3.585227 2.425917 1.439071 4.668408 12.091643 14 C 4.258276 3.350298 2.454870 3.766078 11.340366 15 C 4.259972 3.190858 2.854705 4.638496 12.036744 16 C 4.138706 3.715838 3.435679 5.582427 12.903698 17 C 4.758302 4.280019 4.388511 6.623833 13.701882 18 C 5.457831 4.463516 4.867101 6.864464 13.683731 19 C 5.530367 4.019483 4.467484 6.156777 12.909558 20 C 4.938459 3.329321 3.468720 5.041666 12.103392 21 C 5.697680 4.545096 3.747187 2.370522 9.902164 22 C 6.694361 5.791321 4.835841 1.340661 8.877948 23 C 8.450486 7.932158 6.804230 2.298064 7.752217 24 C 8.842344 7.968568 6.989949 1.332645 6.837374 25 C 10.262442 9.269792 8.351271 2.430962 5.370098 26 C 11.269231 10.438364 9.436130 3.704618 4.818498 27 C 12.583724 11.653967 10.700475 4.843756 3.498982 28 C 12.974710 11.826410 10.995215 5.043823 2.586985 29 C 12.117566 10.814573 10.085956 4.204694 3.500366 30 C 10.749776 9.497693 8.737534 2.823694 4.818168 31 C 14.377154 13.174346 12.375906 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865740 16.320041 33 H 2.146638 3.226606 2.126069 6.599994 14.041987 34 H 3.986619 4.119349 3.586009 5.788202 13.128243 35 H 6.246954 5.343552 5.862461 7.799069 14.376479 36 H 6.182183 4.674794 4.144178 2.545855 9.701794 37 H 9.183065 8.835873 7.652648 3.329589 7.685616 38 H 11.127254 10.504568 9.411461 4.059603 5.615661 39 H 13.387683 12.560090 11.556555 5.802916 3.480617 40 H 12.604451 11.153052 10.533930 4.841950 3.481944 41 H 10.143185 8.746787 8.094940 2.463343 5.634118 42 H 4.202122 2.490420 2.046795 4.746051 11.935385 43 H 4.000006 3.233960 2.078026 4.609264 11.868561 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249276 3.197754 1.546399 0.000000 15 C 3.984046 3.592354 2.540080 1.555157 0.000000 16 C 4.081723 3.709262 3.552287 2.553961 1.394116 17 C 4.485630 4.663093 4.678778 3.815436 2.384124 18 C 4.847800 5.426175 5.058392 4.340417 2.785649 19 C 4.741971 5.335279 4.410791 3.855618 2.433616 20 C 4.282417 4.464681 3.141439 2.575060 1.390604 21 C 5.592756 4.603354 2.497442 1.472522 2.425417 22 C 6.770790 5.501937 3.562967 2.556026 3.608964 23 C 8.786020 7.184749 5.606673 4.706807 5.825930 24 C 8.968064 7.606336 5.666942 4.772798 5.748175 25 C 10.324671 9.031847 6.987474 6.140734 7.022880 26 C 11.442086 10.006122 8.098158 7.267250 8.223401 27 C 12.700818 11.326661 9.333762 8.525220 9.418235 28 C 12.948108 11.755963 9.596193 8.809801 9.573122 29 C 11.978232 10.945869 8.685512 7.912896 8.569991 30 C 10.639246 9.576093 7.346321 6.542739 7.242261 31 C 14.317995 13.163542 10.968464 10.203218 10.926075 32 H 1.077335 3.125969 4.441443 5.199539 4.728759 33 H 3.142880 1.075933 2.840743 3.308823 3.995760 34 H 4.282108 3.495288 3.790393 2.785244 2.174722 35 H 5.598798 6.358745 6.126812 5.422442 3.867315 36 H 5.844247 5.198172 2.903765 2.187073 2.666865 37 H 9.624070 7.911681 6.513326 5.650287 6.786145 38 H 11.426890 9.846739 8.134380 7.308614 8.355212 39 H 13.573565 12.114421 10.208660 9.407718 10.344270 40 H 12.357069 11.479124 9.141023 8.408392 8.944434 41 H 9.923946 9.025097 6.717563 5.936745 6.512911 42 H 3.739528 3.331359 1.083224 2.176254 2.843717 43 H 4.119796 2.786503 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550702 4.677725 4.974500 4.273515 2.991215 22 C 4.497211 5.667527 6.084632 5.491587 4.283302 23 C 6.433447 7.632066 8.226979 7.791538 6.642431 24 C 6.547996 7.637600 8.002290 7.396745 6.291635 25 C 7.853335 8.855836 9.102861 8.433916 7.407385 26 C 8.964083 10.004520 10.345984 9.747418 8.710723 27 C 10.189043 11.167673 11.419658 10.775174 9.795624 28 C 10.430980 11.308471 11.391166 10.650545 9.754433 29 C 9.500119 10.312213 10.280142 9.467316 8.615190 30 C 8.177336 9.045239 9.079716 8.286938 7.365947 31 C 11.789941 12.620302 12.642754 11.881128 11.038016 32 H 4.729232 4.848762 5.041815 5.011858 4.815543 33 H 4.036449 5.143749 6.065115 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948716 4.855136 4.842916 3.902199 2.688039 37 H 7.290114 8.496610 9.169826 8.804048 7.668151 38 H 8.999368 10.108089 10.586729 10.078864 8.998282 39 H 11.063577 12.066975 12.379551 11.778183 10.786656 40 H 9.919651 10.634323 10.463407 9.584556 8.825386 41 H 7.519203 8.317540 8.238558 7.371680 6.491838 42 H 4.060299 5.003692 5.087462 4.185638 2.943757 43 H 4.395974 5.619329 6.096596 5.470389 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792431 3.598290 2.551851 1.467538 0.000000 26 C 6.004180 4.716136 3.012332 2.499826 1.397100 27 C 7.200493 5.971301 4.393824 3.765317 2.413226 28 C 7.394433 6.315386 5.204326 4.250429 2.783114 29 C 6.455593 5.537948 4.960781 3.745437 2.413816 30 C 5.092612 4.157582 3.789333 2.470633 1.398124 31 C 8.773063 7.727935 6.606959 5.678413 4.211122 32 H 6.503656 7.732524 9.807535 9.938760 11.272442 33 H 4.631630 5.287277 6.662881 7.261675 8.710588 34 H 3.879965 4.602661 6.243943 6.587559 7.955474 35 H 6.012229 7.084228 9.178125 8.922911 9.965459 36 H 1.080704 2.083065 4.441432 3.854081 4.912416 37 H 4.818310 3.473108 1.077488 2.232654 2.933936 38 H 6.183195 4.826872 2.704195 2.736410 2.159553 39 H 8.131416 6.855859 5.044654 4.638417 3.393148 40 H 6.937093 6.179307 5.903194 4.610612 3.394477 41 H 4.466056 3.771742 4.062183 2.659465 2.142663 42 H 2.683857 3.863077 6.046909 5.865850 7.061311 43 H 2.811376 3.521795 5.224713 5.426341 6.748053 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423534 13.663363 13.857824 12.841815 11.519270 33 H 9.571733 10.922364 11.468960 10.768541 9.397755 34 H 8.950857 10.230304 10.611999 9.794536 8.452739 35 H 11.205041 12.235158 12.155565 11.027883 9.879928 36 H 6.234440 7.305033 7.293900 6.206736 4.909736 37 H 2.874395 4.204696 5.250115 5.291917 4.306345 38 H 1.080104 2.124025 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256102 9.406232 9.520419 8.510183 7.224789 43 H 7.745617 8.999758 9.366542 8.566508 7.241159 31 32 33 34 35 31 C 0.000000 32 H 15.211905 0.000000 33 H 12.888571 4.154640 0.000000 34 H 11.997308 5.009410 3.572255 0.000000 35 H 13.365388 5.625239 7.019789 4.248423 0.000000 36 H 8.610300 6.655278 5.400993 4.512645 5.829791 37 H 6.580144 10.663072 7.284526 6.992195 10.106252 38 H 4.566832 12.441867 9.307478 8.857447 11.472546 39 H 2.665477 14.556782 11.644469 11.036670 13.196276 40 H 2.667042 13.167242 11.389163 10.313654 11.154570 41 H 4.582822 10.756414 8.957261 7.908347 9.025035 42 H 10.843715 4.579111 3.826537 4.525508 6.120840 43 H 10.742677 5.144391 2.779159 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585168 2.201497 0.000000 39 H 8.301857 4.644656 2.446031 0.000000 40 H 6.531425 6.313595 4.946141 4.292323 0.000000 41 H 4.104433 4.788718 4.288762 4.944385 2.472119 42 H 2.671296 7.015215 8.421326 10.333209 8.852942 43 H 3.371086 6.043239 7.693378 9.814036 9.103050 41 42 43 41 H 0.000000 42 H 6.493637 0.000000 43 H 6.735265 1.779717 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): 0.3356622 0.0584122 0.0556087 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 2821.9891017243 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 = 2821.9539116019 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= -0.000039 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2532. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3435 1156. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2532. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2789 94. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.45D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001220 -0.000000263 -0.000000572 2 9 -0.000001743 0.000002886 0.000000625 3 9 0.000001051 0.000000000 0.000000405 4 8 -0.000001631 0.000000079 -0.000000591 5 1 -0.000001761 0.000000693 -0.000000358 6 7 -0.000002466 -0.000000420 -0.000001130 7 7 -0.000000862 -0.000000650 -0.000000614 8 7 -0.000001228 -0.000000774 -0.000000813 9 7 0.000000610 -0.000000296 0.000000109 10 7 0.000003632 -0.000000760 0.000001055 11 6 -0.000001570 -0.000000433 -0.000000806 12 6 -0.000002166 -0.000000645 -0.000001137 13 6 -0.000000642 -0.000000956 -0.000000687 14 6 -0.000000697 -0.000000047 -0.000000317 15 6 -0.000000488 0.000000720 0.000000161 16 6 -0.000001205 0.000001493 0.000000213 17 6 -0.000001041 0.000002187 0.000000579 18 6 -0.000000152 0.000002195 0.000000924 19 6 0.000000558 0.000001527 0.000000856 20 6 0.000000344 0.000000712 0.000000482 21 6 0.000000031 -0.000000161 -0.000000046 22 6 -0.000000106 -0.000000222 -0.000000123 23 6 -0.000000604 -0.000000376 -0.000000427 24 6 0.000000355 -0.000000372 -0.000000054 25 6 0.000001029 -0.000000466 0.000000186 26 6 0.000000769 -0.000000607 0.000000026 27 6 0.000001427 -0.000000686 0.000000249 28 6 0.000002382 -0.000000617 0.000000651 29 6 0.000002670 -0.000000478 0.000000805 30 6 0.000001992 -0.000000404 0.000000579 31 6 0.000003079 -0.000000701 0.000000862 32 1 -0.000001540 -0.000000279 -0.000000714 33 1 -0.000002631 -0.000000713 -0.000001332 34 1 -0.000001928 0.000001507 -0.000000064 35 1 -0.000000027 0.000002814 0.000001255 36 1 0.000000756 -0.000000208 0.000000200 37 1 -0.000001021 -0.000000430 -0.000000598 38 1 0.000000035 -0.000000652 -0.000000270 39 1 0.000001228 -0.000000788 0.000000116 40 1 0.000003394 -0.000000432 0.000001108 41 1 0.000002196 -0.000000299 0.000000711 42 1 0.000000078 -0.000001186 -0.000000500 43 1 -0.000000890 -0.000001493 -0.000001007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003632 RMS 0.000001160 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 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= 4.09D-12 DEPred=-3.43D-12 R=-1.19D+00 Trust test=-1.19D+00 RLast= 8.44D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00089 0.00346 0.00512 0.00618 0.00961 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01973 0.02088 0.02119 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02326 0.02383 0.02478 0.02504 0.02517 Eigenvalues --- 0.02724 0.02939 0.03939 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07141 0.07338 Eigenvalues --- 0.07947 0.08365 0.09125 0.11870 0.12707 Eigenvalues --- 0.14211 0.15808 0.15870 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16099 Eigenvalues --- 0.16142 0.16756 0.20178 0.21427 0.22088 Eigenvalues --- 0.22718 0.23006 0.23188 0.23739 0.23818 Eigenvalues --- 0.24025 0.24399 0.24804 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33117 0.34248 0.34730 Eigenvalues --- 0.34949 0.35365 0.35519 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38014 0.40979 Eigenvalues --- 0.41089 0.41391 0.42084 0.42497 0.42970 Eigenvalues --- 0.44026 0.45216 0.45580 0.46210 0.46382 Eigenvalues --- 0.46631 0.47178 0.47474 0.47844 0.49753 Eigenvalues --- 0.50297 0.52079 0.52447 0.52611 0.53458 Eigenvalues --- 0.53977 0.54752 0.55082 0.57035 0.57640 Eigenvalues --- 0.60902 0.67164 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-3.63915620D-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= 8.93653451D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003132 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 3.33857 -0.00000 0.00000 -0.00000 -0.00000 3.33857 R2 3.16845 -0.00000 0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 0.00000 0.00000 -0.00000 -0.00000 2.54961 R4 2.60348 0.00000 0.00000 0.00000 0.00000 2.60348 R5 1.82366 -0.00000 0.00000 -0.00000 -0.00000 1.82366 R6 2.66043 0.00000 0.00000 -0.00000 -0.00000 2.66043 R7 2.56481 -0.00000 0.00000 0.00000 0.00000 2.56481 R8 2.49036 -0.00000 0.00000 -0.00000 -0.00000 2.49036 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48893 -0.00000 0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 0.00000 0.00000 0.00000 0.00000 2.53972 R12 2.71945 -0.00000 0.00000 -0.00000 -0.00000 2.71945 R13 2.53348 -0.00000 0.00000 -0.00000 -0.00000 2.53348 R14 2.51833 -0.00000 0.00000 0.00000 0.00000 2.51833 R15 2.19015 0.00000 0.00000 0.00000 0.00000 2.19015 R16 2.03587 -0.00000 0.00000 -0.00000 -0.00000 2.03587 R17 2.03322 -0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92227 0.00000 0.00000 -0.00000 -0.00000 2.92227 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05588 0.00000 0.00000 -0.00000 -0.00000 2.05588 R21 2.93882 -0.00000 0.00000 -0.00000 -0.00000 2.93882 R22 2.78266 0.00000 0.00000 0.00000 0.00000 2.78266 R23 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R24 2.62786 0.00000 0.00000 0.00000 0.00000 2.62786 R25 2.61310 0.00000 0.00000 -0.00000 -0.00000 2.61310 R26 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R27 2.63003 0.00000 0.00000 0.00000 0.00000 2.63003 R28 2.61775 0.00000 0.00000 0.00000 0.00000 2.61775 R29 2.05252 -0.00000 0.00000 -0.00000 -0.00000 2.05252 R30 2.58171 0.00000 0.00000 0.00000 0.00000 2.58171 R31 2.60113 -0.00000 0.00000 0.00000 0.00000 2.60113 R32 2.04223 -0.00000 0.00000 -0.00000 -0.00000 2.04223 R33 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R34 2.03616 -0.00000 0.00000 -0.00000 -0.00000 2.03616 R35 2.77325 0.00000 0.00000 0.00000 0.00000 2.77325 R36 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R37 2.64207 0.00000 0.00000 0.00000 0.00000 2.64207 R38 2.61230 0.00000 0.00000 -0.00000 -0.00000 2.61230 R39 2.04110 -0.00000 0.00000 -0.00000 -0.00000 2.04110 R40 2.64058 0.00000 0.00000 -0.00000 -0.00000 2.64058 R41 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R42 2.64229 0.00000 0.00000 -0.00000 -0.00000 2.64229 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61004 0.00000 0.00000 -0.00000 -0.00000 2.61004 R45 2.04086 0.00000 0.00000 -0.00000 -0.00000 2.04086 R46 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 A1 1.55281 -0.00000 0.00000 0.00000 0.00000 1.55281 A2 1.90712 0.00000 0.00000 0.00000 0.00000 1.90712 A3 1.78887 -0.00000 0.00000 -0.00000 -0.00000 1.78887 A4 1.78510 0.00000 0.00000 0.00000 0.00000 1.78510 A5 1.91589 -0.00000 0.00000 -0.00000 -0.00000 1.91589 A6 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A7 2.25339 0.00000 0.00000 0.00000 0.00000 2.25339 A8 1.95723 -0.00000 0.00000 0.00000 0.00000 1.95723 A9 2.01034 -0.00000 0.00000 -0.00000 -0.00000 2.01034 A10 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 -0.00000 0.00000 -0.00000 -0.00000 2.12192 A12 1.92446 0.00000 0.00000 0.00000 0.00000 1.92446 A13 2.21970 -0.00000 0.00000 -0.00000 -0.00000 2.21970 A14 2.13902 -0.00000 0.00000 0.00000 0.00000 2.13902 A15 1.92989 0.00000 0.00000 -0.00000 -0.00000 1.92989 A16 1.87877 -0.00000 0.00000 0.00000 0.00000 1.87877 A17 1.91740 0.00000 0.00000 -0.00000 -0.00000 1.91740 A18 1.92798 -0.00000 0.00000 0.00000 0.00000 1.92798 A19 1.88826 -0.00000 0.00000 -0.00000 -0.00000 1.88826 A20 1.92181 -0.00000 0.00000 -0.00000 -0.00000 1.92181 A21 1.83125 0.00000 0.00000 -0.00000 -0.00000 1.83125 A22 1.95281 -0.00000 0.00000 -0.00000 -0.00000 1.95281 A23 1.95658 -0.00000 0.00000 0.00000 0.00000 1.95658 A24 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A25 1.94803 0.00000 0.00000 0.00000 0.00000 1.94803 A26 1.85764 0.00000 0.00000 -0.00000 -0.00000 1.85764 A27 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A28 2.12566 0.00000 0.00000 0.00000 0.00000 2.12566 A29 2.06198 -0.00000 0.00000 0.00000 0.00000 2.06198 A30 2.06487 0.00000 0.00000 -0.00000 -0.00000 2.06487 A31 2.13967 -0.00000 0.00000 0.00000 0.00000 2.13967 A32 2.07712 -0.00000 0.00000 0.00000 0.00000 2.07712 A33 2.06157 -0.00000 0.00000 0.00000 0.00000 2.06157 A34 2.08879 0.00000 0.00000 0.00000 0.00000 2.08879 A35 2.13195 0.00000 0.00000 -0.00000 -0.00000 2.13195 A36 2.08780 0.00000 0.00000 0.00000 0.00000 2.08780 A37 2.05453 -0.00000 0.00000 -0.00000 -0.00000 2.05453 A38 2.14004 -0.00000 0.00000 -0.00000 -0.00000 2.14004 A39 2.05210 -0.00000 0.00000 -0.00000 -0.00000 2.05210 A40 2.03362 0.00000 0.00000 -0.00000 -0.00000 2.03362 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.16342 0.00000 0.00000 0.00000 0.00000 2.16342 A43 2.22609 -0.00000 0.00000 -0.00000 -0.00000 2.22609 A44 2.04278 0.00000 0.00000 -0.00000 -0.00000 2.04278 A45 2.01429 0.00000 0.00000 0.00000 0.00000 2.01429 A46 1.96825 0.00000 0.00000 -0.00000 -0.00000 1.96825 A47 2.19335 0.00000 0.00000 0.00000 0.00000 2.19335 A48 2.12024 -0.00000 0.00000 0.00000 0.00000 2.12024 A49 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A50 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10017 A51 2.22961 0.00000 0.00000 0.00000 0.00000 2.22961 A52 1.99306 -0.00000 0.00000 -0.00000 -0.00000 1.99306 A53 2.10157 -0.00000 0.00000 -0.00000 -0.00000 2.10157 A54 2.18851 0.00000 0.00000 0.00000 0.00000 2.18851 A55 2.12087 0.00000 0.00000 0.00000 0.00000 2.12087 A56 2.07865 -0.00000 0.00000 -0.00000 -0.00000 2.07865 A57 2.08366 -0.00000 0.00000 -0.00000 -0.00000 2.08366 A58 2.10324 0.00000 0.00000 0.00000 0.00000 2.10324 A59 2.10828 0.00000 0.00000 0.00000 0.00000 2.10828 A60 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07165 A61 2.08848 0.00000 0.00000 0.00000 0.00000 2.08848 A62 2.09983 -0.00000 0.00000 -0.00000 -0.00000 2.09983 A63 2.09488 0.00000 0.00000 0.00000 0.00000 2.09488 A64 2.09907 -0.00000 0.00000 -0.00000 -0.00000 2.09907 A65 2.09150 0.00000 0.00000 0.00000 0.00000 2.09150 A66 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A67 2.08761 0.00000 0.00000 0.00000 0.00000 2.08761 A68 2.09416 0.00000 0.00000 -0.00000 -0.00000 2.09416 A69 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A70 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A71 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A73 3.14200 0.00000 0.00000 -0.00000 -0.00000 3.14200 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00594 0.00000 0.00000 0.00000 0.00000 -0.00594 D2 3.08046 0.00000 0.00000 0.00000 0.00000 3.08046 D3 0.00231 -0.00000 0.00000 0.00000 0.00000 0.00231 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13793 D5 -2.84931 -0.00000 0.00000 -0.00000 -0.00000 -2.84932 D6 -0.76889 0.00000 0.00000 -0.00000 -0.00000 -0.76889 D7 1.31659 -0.00000 0.00000 -0.00000 -0.00000 1.31659 D8 0.00314 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0.00000 -0.00000 -0.00000 0.00804 D27 -3.08098 -0.00000 0.00000 -0.00000 -0.00000 -3.08098 D28 -0.00635 0.00000 0.00000 0.00000 0.00000 -0.00634 D29 -3.13879 0.00000 0.00000 -0.00000 -0.00000 -3.13879 D30 1.21141 0.00000 0.00000 0.00000 0.00000 1.21141 D31 -0.89141 0.00000 0.00000 0.00000 0.00000 -0.89141 D32 -2.94889 0.00000 0.00000 0.00000 0.00000 -2.94889 D33 -2.99383 -0.00000 0.00000 0.00000 0.00000 -2.99383 D34 1.18653 0.00000 0.00000 0.00000 0.00000 1.18653 D35 -0.87095 -0.00000 0.00000 0.00000 0.00000 -0.87095 D36 -0.88908 -0.00000 0.00000 0.00000 0.00000 -0.88908 D37 -2.99190 0.00000 0.00000 0.00000 0.00000 -2.99190 D38 1.23380 -0.00000 0.00000 0.00000 0.00000 1.23380 D39 -0.06905 -0.00000 0.00000 0.00000 0.00000 -0.06905 D40 -3.12420 -0.00000 0.00000 0.00000 0.00000 -3.12420 D41 1.95869 -0.00000 0.00000 0.00000 0.00000 1.95869 D42 -1.09646 -0.00000 0.00000 0.00000 0.00000 -1.09646 D43 -2.21183 0.00000 0.00000 0.00000 0.00000 -2.21183 D44 1.01621 0.00000 0.00000 0.00000 0.00000 1.01622 D45 0.10710 -0.00000 0.00000 -0.00000 -0.00000 0.10710 D46 -3.02570 -0.00000 0.00000 -0.00000 -0.00000 -3.02571 D47 -1.94156 -0.00000 0.00000 -0.00000 -0.00000 -1.94156 D48 1.20882 -0.00000 0.00000 -0.00000 -0.00000 1.20882 D49 2.24751 -0.00000 0.00000 -0.00000 -0.00000 2.24751 D50 -0.88530 -0.00000 0.00000 -0.00000 -0.00000 -0.88530 D51 -3.08673 -0.00000 0.00000 -0.00000 -0.00000 -3.08673 D52 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D53 -0.02846 -0.00000 0.00000 0.00000 0.00000 -0.02846 D54 3.05321 0.00000 0.00000 0.00000 0.00000 3.05321 D55 0.03888 0.00000 0.00000 0.00000 0.00000 0.03888 D56 3.13427 0.00000 0.00000 0.00000 0.00000 3.13427 D57 -3.01772 0.00000 0.00000 0.00000 0.00000 -3.01772 D58 0.07767 -0.00000 0.00000 0.00000 0.00000 0.07767 D59 3.13592 0.00000 0.00000 0.00000 0.00000 3.13592 D60 -0.05089 0.00000 0.00000 -0.00000 -0.00000 -0.05089 D61 0.05206 -0.00000 0.00000 -0.00000 -0.00000 0.05206 D62 -3.13475 -0.00000 0.00000 -0.00000 -0.00000 -3.13475 D63 -3.10158 -0.00000 0.00000 -0.00000 -0.00000 -3.10158 D64 0.08206 -0.00000 0.00000 0.00000 0.00000 0.08206 D65 0.08592 -0.00000 0.00000 0.00000 0.00000 0.08592 D66 -3.01363 0.00000 0.00000 0.00000 0.00000 -3.01363 D67 -0.03782 -0.00000 0.00000 -0.00000 -0.00000 -0.03782 D68 3.05958 -0.00000 0.00000 -0.00000 -0.00000 3.05958 D69 3.05048 0.00000 0.00000 -0.00000 -0.00000 3.05048 D70 -0.04363 0.00000 0.00000 -0.00000 -0.00000 -0.04363 D71 0.08518 -0.00000 0.00000 0.00000 0.00000 0.08518 D72 -3.11610 0.00000 0.00000 0.00000 0.00000 -3.11610 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01683 -0.00000 0.00000 0.00000 0.00000 0.01683 D75 0.00174 0.00000 0.00000 -0.00000 -0.00000 0.00174 D76 3.13365 -0.00000 0.00000 0.00000 0.00000 3.13365 D77 -3.13332 0.00000 0.00000 -0.00001 -0.00001 -3.13333 D78 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D79 -3.08871 -0.00000 0.00000 -0.00005 -0.00005 -3.08876 D80 0.05394 -0.00000 0.00000 -0.00005 -0.00005 0.05389 D81 0.06312 -0.00000 0.00000 -0.00005 -0.00005 0.06307 D82 -3.07742 -0.00000 0.00000 -0.00005 -0.00005 -3.07747 D83 -3.13849 0.00000 0.00000 0.00000 0.00000 -3.13849 D84 0.00762 -0.00000 0.00000 -0.00000 -0.00000 0.00762 D85 0.00205 0.00000 0.00000 -0.00000 -0.00000 0.00205 D86 -3.13503 -0.00000 0.00000 -0.00000 -0.00000 -3.13503 D87 3.13865 0.00000 0.00000 -0.00000 -0.00000 3.13865 D88 -0.00152 -0.00000 0.00000 -0.00000 -0.00000 -0.00152 D89 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D90 3.14110 -0.00000 0.00000 0.00000 0.00000 3.14110 D91 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13655 0.00000 0.00000 0.00000 0.00000 3.13655 D94 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00379 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14090 0.00000 0.00000 -0.00000 -0.00000 3.14090 D97 3.13939 0.00000 0.00000 0.00000 0.00000 3.13939 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00193 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D106 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 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 0.000031 0.000004 NO Predicted change in Energy=-5.095886D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232998 5.345030 7.761934 2 9 0 -0.190510 7.364945 1.404124 3 9 0 2.984915 10.101591 4.850506 4 8 0 2.750461 5.900376 5.089310 5 1 0 1.807522 5.708601 5.015880 6 7 0 4.881590 6.221712 1.538578 7 7 0 4.823720 8.230834 2.567274 8 7 0 4.701907 7.230231 3.467402 9 7 0 1.897491 7.717778 8.766771 10 7 0 -0.126128 9.166921 15.928867 11 6 0 4.932422 7.573725 1.431009 12 6 0 4.726903 6.044485 2.835254 13 6 0 4.432869 7.515271 4.852067 14 6 0 2.936214 7.293472 5.171724 15 6 0 2.054723 8.057728 4.143425 16 6 0 1.276309 7.346427 3.231460 17 6 0 0.556276 8.057437 2.289051 18 6 0 0.540318 9.448879 2.264298 19 6 0 1.343751 10.158558 3.141665 20 6 0 2.091766 9.443498 4.033642 21 6 0 2.580970 7.822247 6.499324 22 6 0 2.227455 7.106035 7.620356 23 6 0 1.797238 5.503446 9.373221 24 6 0 1.660103 6.849269 9.749259 25 6 0 1.279791 7.324116 11.084756 26 6 0 1.086430 6.437879 12.147339 27 6 0 0.724758 6.907747 13.396083 28 6 0 0.552446 8.280027 13.595319 29 6 0 0.745443 9.175296 12.538756 30 6 0 1.106547 8.695446 11.294974 31 6 0 0.178040 8.769364 14.883566 32 1 0 5.059802 8.087038 0.492428 33 1 0 4.632995 5.108155 3.356886 34 1 0 1.257850 6.267782 3.199761 35 1 0 -0.142559 9.934014 1.572894 36 1 0 2.587619 8.896364 6.618275 37 1 0 1.651100 4.629204 9.985859 38 1 0 1.220020 5.374653 12.011952 39 1 0 0.576693 6.220009 14.215260 40 1 0 0.611387 10.235039 12.697902 41 1 0 1.257390 9.376962 10.471300 42 1 0 4.710496 8.546199 5.035050 43 1 0 5.017472 6.852214 5.486242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097549 0.000000 3 F 5.627315 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802503 4.447515 4.551040 0.965040 0.000000 6 N 6.820100 5.201082 5.442398 4.153633 4.669562 7 N 6.482607 5.219692 3.477655 4.011247 4.631931 8 N 5.300236 5.311404 3.620186 2.864829 3.618095 9 N 2.598499 7.661124 4.711920 4.189777 4.256063 10 N 9.320469 14.636237 11.544795 11.680800 11.610008 11 C 7.234264 5.127255 4.677163 4.576486 5.108326 12 C 5.566056 5.288922 4.853440 3.001310 3.659335 13 C 4.244609 5.769449 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407840 1.951935 15 C 4.525939 3.608988 2.354272 2.456200 2.518072 16 C 5.044407 2.343300 3.623751 2.777732 2.479681 17 C 6.334114 1.349196 4.078959 4.160386 3.810282 18 C 7.066169 2.369977 3.618087 5.045522 4.813179 19 C 6.731099 3.630053 2.369978 4.889199 4.850761 20 C 5.542341 4.055062 1.377705 3.755267 3.872343 21 C 2.802119 5.818186 2.842039 2.389656 2.695612 22 C 1.766696 6.674963 4.149599 2.851902 2.985375 23 C 1.676672 8.421569 6.558084 4.406595 4.362180 24 C 2.557422 8.563409 6.027480 4.878976 4.871112 25 C 3.983282 9.791736 7.034749 6.335241 6.302352 26 C 4.662695 10.858485 8.382769 7.271430 7.204827 27 C 6.038254 12.035524 9.398715 8.609341 8.534526 28 C 6.742911 12.248045 9.257795 9.101989 9.044016 29 C 6.300935 11.319603 8.061169 8.380897 8.351027 30 C 4.997655 10.063871 6.858329 7.001795 6.988536 31 C 8.164959 13.557418 10.503126 10.525013 10.459192 32 H 8.267717 5.377582 5.230337 5.589801 6.057715 33 H 5.022005 5.672088 5.466395 2.678216 3.331080 34 H 4.755607 2.554570 4.517278 2.435830 1.978158 35 H 8.062646 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103328 2.176103 3.367521 3.652130 37 H 2.407666 9.193584 7.622200 5.176936 5.088247 38 H 4.369171 10.884708 8.760429 7.109262 7.028635 39 H 6.719699 12.885057 10.419445 9.386714 9.295433 40 H 7.134816 11.680321 8.199578 9.014190 8.996268 41 H 4.954691 9.399910 5.924758 6.578885 6.597055 42 H 4.880715 6.212798 2.330436 3.293185 4.059507 43 H 3.899189 6.636991 3.885086 2.490560 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961774 6.874577 6.015461 0.000000 10 N 15.518760 14.279686 13.503660 7.582260 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781474 14.308887 13 C 3.585227 2.425917 1.439071 4.668411 12.091646 14 C 4.258275 3.350297 2.454870 3.766078 11.340365 15 C 4.259971 3.190856 2.854705 4.638493 12.036739 16 C 4.138706 3.715837 3.435680 5.582423 12.903689 17 C 4.758301 4.280018 4.388512 6.623828 13.701870 18 C 5.457830 4.463514 4.867102 6.864459 13.683717 19 C 5.530366 4.019481 4.467484 6.156773 12.909548 20 C 4.938457 3.329319 3.468719 5.041663 12.103386 21 C 5.697680 4.545095 3.747187 2.370522 9.902162 22 C 6.694362 5.791321 4.835842 1.340661 8.877948 23 C 8.450489 7.932159 6.804233 2.298064 7.752219 24 C 8.842346 7.968570 6.989953 1.332645 6.837375 25 C 10.262444 9.269793 8.351274 2.430962 5.370098 26 C 11.269241 10.438375 9.436144 3.704619 4.818498 27 C 12.583733 11.653976 10.700488 4.843757 3.498982 28 C 12.974712 11.826411 10.995218 5.043822 2.586985 29 C 12.117561 10.814564 10.085948 4.204693 3.500366 30 C 10.749771 9.497683 8.737526 2.823692 4.818168 31 C 14.377156 13.174346 12.375908 6.440304 1.158976 32 H 2.146073 2.093179 3.116517 8.865739 16.320040 33 H 2.146638 3.226606 2.126069 6.599998 14.041992 34 H 3.986620 4.119349 3.586010 5.788197 13.128235 35 H 6.246954 5.343551 5.862461 7.799063 14.376462 36 H 6.182182 4.674792 4.144178 2.545855 9.701792 37 H 9.183066 8.835873 7.652650 3.329590 7.685620 38 H 11.127271 10.504588 9.411485 4.059605 5.615660 39 H 13.387696 12.560105 11.556574 5.802917 3.480617 40 H 12.604441 11.153036 10.533915 4.841947 3.481945 41 H 10.143173 8.746768 8.094921 2.463339 5.634117 42 H 4.202122 2.490420 2.046795 4.746054 11.935388 43 H 4.000006 3.233961 2.078026 4.609268 11.868569 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513405 0.000000 14 C 4.249275 3.197754 1.546399 0.000000 15 C 3.984045 3.592354 2.540081 1.555157 0.000000 16 C 4.081722 3.709263 3.552287 2.553961 1.394116 17 C 4.485629 4.663093 4.678778 3.815436 2.384124 18 C 4.847798 5.426175 5.058393 4.340417 2.785649 19 C 4.741969 5.335279 4.410792 3.855618 2.433616 20 C 4.282415 4.464680 3.141439 2.575060 1.390604 21 C 5.592755 4.603355 2.497443 1.472522 2.425417 22 C 6.770790 5.501939 3.562969 2.556026 3.608962 23 C 8.786021 7.184753 5.606677 4.706807 5.825927 24 C 8.968065 7.606340 5.666946 4.772798 5.748172 25 C 10.324672 9.031851 6.987478 6.140734 7.022876 26 C 11.442095 10.006135 8.098175 7.267252 8.223391 27 C 12.700826 11.326673 9.333777 8.525222 9.418225 28 C 12.948108 11.755967 9.596197 8.809801 9.573116 29 C 11.978225 10.945865 8.685504 7.912894 8.569992 30 C 10.639238 9.576087 7.346311 6.542736 7.242263 31 C 14.317995 13.163546 10.968468 10.203217 10.926069 32 H 1.077335 3.125969 4.441443 5.199538 4.728757 33 H 3.142880 1.075933 2.840743 3.308824 3.995761 34 H 4.282108 3.495290 3.790393 2.785244 2.174722 35 H 5.598797 6.358745 6.126812 5.422442 3.867315 36 H 5.844245 5.198172 2.903765 2.187073 2.666865 37 H 9.624071 7.911684 6.513328 5.650286 6.786142 38 H 11.426907 9.846761 8.134408 7.308619 8.355199 39 H 13.573578 12.114438 10.208682 9.407720 10.344257 40 H 12.357056 11.479114 9.141006 8.408388 8.944439 41 H 9.923931 9.025084 6.717540 5.936740 6.512920 42 H 3.739528 3.331358 1.083224 2.176254 2.843718 43 H 4.119797 2.786502 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550701 4.677724 4.974498 4.273515 2.991214 22 C 4.497208 5.667524 6.084629 5.491584 4.283301 23 C 6.433442 7.632059 8.226972 7.791534 6.642429 24 C 6.547990 7.637592 8.002283 7.396740 6.291632 25 C 7.853328 8.855827 9.102852 8.433910 7.407381 26 C 8.964063 10.004494 10.345959 9.747401 8.710714 27 C 10.189024 11.167647 11.419633 10.775157 9.795614 28 C 10.430971 11.308460 11.391155 10.650536 9.754427 29 C 9.500123 10.312219 10.280147 9.467317 8.615189 30 C 8.177342 9.045248 9.079724 8.286941 7.365947 31 C 11.789933 12.620290 12.642741 11.881118 11.038010 32 H 4.729231 4.848760 5.041812 5.011855 4.815539 33 H 4.036451 5.143751 6.065116 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948715 4.855135 4.842915 3.902198 2.688039 37 H 7.290108 8.496604 9.169820 8.804044 7.668148 38 H 8.999339 10.108051 10.586693 10.078841 8.998271 39 H 11.063550 12.066940 12.379516 11.778160 10.786644 40 H 9.919663 10.634340 10.463422 9.584564 8.825388 41 H 7.519223 8.317567 8.238583 7.371695 6.491845 42 H 4.060300 5.003694 5.087463 4.185639 2.943758 43 H 4.395974 5.619329 6.096597 5.470390 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515219 2.218117 1.404084 0.000000 25 C 4.792430 3.598290 2.551851 1.467539 0.000000 26 C 6.004182 4.716137 3.012333 2.499826 1.397100 27 C 7.200495 5.971301 4.393825 3.765318 2.413226 28 C 7.394432 6.315386 5.204328 4.250430 2.783114 29 C 6.455590 5.537947 4.960783 3.745437 2.413816 30 C 5.092608 4.157581 3.789335 2.470634 1.398124 31 C 8.773062 7.727935 6.606961 5.678414 4.211122 32 H 6.503655 7.732524 9.807536 9.938760 11.272442 33 H 4.631632 5.287280 6.662886 7.261680 8.710593 34 H 3.879963 4.602658 6.243937 6.587553 7.955467 35 H 6.012227 7.084224 9.178118 8.922902 9.965448 36 H 1.080704 2.083065 4.441432 3.854082 4.912416 37 H 4.818310 3.473108 1.077488 2.232655 2.933938 38 H 6.183201 4.826875 2.704195 2.736411 2.159554 39 H 8.131419 6.855860 5.044655 4.638417 3.393148 40 H 6.937088 6.179305 5.903196 4.610612 3.394477 41 H 4.466050 3.771739 4.062185 2.659465 2.142663 42 H 2.683857 3.863078 6.046912 5.865854 7.061315 43 H 2.811377 3.521798 5.224719 5.426348 6.748060 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785012 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423542 13.663370 13.857824 12.841808 11.519262 33 H 9.571748 10.922377 11.468965 10.768539 9.397751 34 H 8.950836 10.230285 10.611991 9.794540 8.452746 35 H 11.205011 12.235127 12.155550 11.027889 9.879937 36 H 6.234443 7.305035 7.293898 6.206731 4.909731 37 H 2.874396 4.204699 5.250119 5.291922 4.306349 38 H 1.080104 2.124024 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139423 1.079656 42 H 8.256121 9.406249 9.520422 8.510171 7.224775 43 H 7.745643 8.999782 9.366549 8.566498 7.241147 31 32 33 34 35 31 C 0.000000 32 H 15.211904 0.000000 33 H 12.888577 4.154640 0.000000 34 H 11.997299 5.009410 3.572257 0.000000 35 H 13.365372 5.625237 7.019790 4.248423 0.000000 36 H 8.610298 6.655276 5.400994 4.512644 5.829790 37 H 6.580149 10.663072 7.284530 6.992189 10.106245 38 H 4.566831 12.441881 9.307502 8.857416 11.472503 39 H 2.665477 14.556792 11.644488 11.036642 13.196233 40 H 2.667042 13.167229 11.389155 10.313667 11.154589 41 H 4.582822 10.756400 8.957249 7.908368 9.025065 42 H 10.843718 4.579111 3.826537 4.525509 6.120841 43 H 10.742684 5.144391 2.779158 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585175 2.201494 0.000000 39 H 8.301860 4.644658 2.446030 0.000000 40 H 6.531418 6.313601 4.946141 4.292323 0.000000 41 H 4.104423 4.788723 4.288762 4.944385 2.472119 42 H 2.671296 7.015217 8.421359 10.333235 8.852919 43 H 3.371087 6.043243 7.693421 9.814070 9.103029 41 42 43 41 H 0.000000 42 H 6.493607 0.000000 43 H 6.735234 1.779717 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): 0.3356619 0.0584122 0.0556087 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 2821.9892723611 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 = 2821.9540822366 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1675 173. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 3143 3019. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.45D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001185 -0.000000249 -0.000000583 2 9 -0.000001738 0.000002895 0.000000628 3 9 0.000001006 -0.000000038 0.000000369 4 8 -0.000001606 0.000000066 -0.000000588 5 1 -0.000001770 0.000000709 -0.000000371 6 7 -0.000002409 -0.000000427 -0.000001125 7 7 -0.000000821 -0.000000633 -0.000000607 8 7 -0.000001232 -0.000000801 -0.000000839 9 7 0.000000636 -0.000000283 0.000000107 10 7 0.000003637 -0.000000761 0.000001054 11 6 -0.000001631 -0.000000426 -0.000000807 12 6 -0.000002196 -0.000000646 -0.000001114 13 6 -0.000000646 -0.000000956 -0.000000664 14 6 -0.000000693 -0.000000093 -0.000000271 15 6 -0.000000510 0.000000798 0.000000134 16 6 -0.000001243 0.000001481 0.000000178 17 6 -0.000001030 0.000002189 0.000000585 18 6 -0.000000135 0.000002213 0.000000942 19 6 0.000000581 0.000001400 0.000000896 20 6 0.000000386 0.000000812 0.000000476 21 6 0.000000034 -0.000000179 -0.000000084 22 6 -0.000000107 -0.000000210 -0.000000154 23 6 -0.000000670 -0.000000376 -0.000000395 24 6 0.000000332 -0.000000387 -0.000000022 25 6 0.000001050 -0.000000465 0.000000197 26 6 0.000000778 -0.000000602 0.000000026 27 6 0.000001454 -0.000000679 0.000000245 28 6 0.000002388 -0.000000623 0.000000621 29 6 0.000002644 -0.000000482 0.000000802 30 6 0.000001981 -0.000000409 0.000000582 31 6 0.000003066 -0.000000689 0.000000885 32 1 -0.000001535 -0.000000279 -0.000000717 33 1 -0.000002638 -0.000000716 -0.000001332 34 1 -0.000001931 0.000001508 -0.000000068 35 1 -0.000000033 0.000002821 0.000001246 36 1 0.000000768 -0.000000195 0.000000204 37 1 -0.000001025 -0.000000435 -0.000000573 38 1 0.000000061 -0.000000664 -0.000000284 39 1 0.000001236 -0.000000789 0.000000125 40 1 0.000003383 -0.000000436 0.000001107 41 1 0.000002180 -0.000000298 0.000000702 42 1 0.000000073 -0.000001176 -0.000000500 43 1 -0.000000888 -0.000001490 -0.000001014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003637 RMS 0.000001160 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 0.000000014 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= -2.05D-11 DEPred=-5.10D-12 R= 4.02D+00 Trust test= 4.02D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00089 0.00346 0.00512 0.00618 0.00961 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01973 0.02088 0.02119 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02326 0.02383 0.02478 0.02504 0.02517 Eigenvalues --- 0.02724 0.02939 0.03939 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07141 0.07338 Eigenvalues --- 0.07947 0.08365 0.09125 0.11870 0.12707 Eigenvalues --- 0.14211 0.15808 0.15870 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16099 Eigenvalues --- 0.16142 0.16756 0.20178 0.21427 0.22088 Eigenvalues --- 0.22718 0.23006 0.23188 0.23739 0.23818 Eigenvalues --- 0.24025 0.24399 0.24804 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33117 0.34248 0.34730 Eigenvalues --- 0.34949 0.35365 0.35519 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38014 0.40979 Eigenvalues --- 0.41089 0.41391 0.42084 0.42497 0.42970 Eigenvalues --- 0.44026 0.45216 0.45580 0.46210 0.46382 Eigenvalues --- 0.46631 0.47178 0.47474 0.47844 0.49753 Eigenvalues --- 0.50297 0.52079 0.52447 0.52611 0.53458 Eigenvalues --- 0.53977 0.54752 0.55082 0.57035 0.57640 Eigenvalues --- 0.60902 0.67164 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-4.33367535D-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= 8.93653451D-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 3.33857 0.00000 0.00000 0.00000 0.00000 3.33857 R2 3.16845 0.00000 0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 -0.00000 0.00000 0.00000 0.00000 2.54961 R4 2.60348 -0.00000 0.00000 -0.00000 -0.00000 2.60348 R5 1.82366 0.00000 0.00000 0.00000 0.00000 1.82366 R6 2.66043 -0.00000 0.00000 0.00000 0.00000 2.66043 R7 2.56481 0.00000 0.00000 -0.00000 -0.00000 2.56481 R8 2.49036 0.00000 0.00000 0.00000 0.00000 2.49036 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48893 0.00000 0.00000 0.00000 0.00000 2.48893 R11 2.53972 -0.00000 0.00000 -0.00000 -0.00000 2.53972 R12 2.71945 0.00000 0.00000 0.00000 0.00000 2.71945 R13 2.53348 0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.51833 0.00000 0.00000 -0.00000 -0.00000 2.51833 R15 2.19015 -0.00000 0.00000 -0.00000 -0.00000 2.19015 R16 2.03587 0.00000 0.00000 0.00000 0.00000 2.03587 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92227 -0.00000 0.00000 0.00000 0.00000 2.92227 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05588 -0.00000 0.00000 0.00000 0.00000 2.05588 R21 2.93882 0.00000 0.00000 0.00000 0.00000 2.93882 R22 2.78266 -0.00000 0.00000 -0.00000 -0.00000 2.78266 R23 2.63450 0.00000 0.00000 -0.00000 -0.00000 2.63450 R24 2.62786 -0.00000 0.00000 -0.00000 -0.00000 2.62786 R25 2.61310 -0.00000 0.00000 0.00000 0.00000 2.61310 R26 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R27 2.63003 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R28 2.61775 -0.00000 0.00000 -0.00000 -0.00000 2.61775 R29 2.05252 0.00000 0.00000 0.00000 0.00000 2.05252 R30 2.58171 -0.00000 0.00000 -0.00000 -0.00000 2.58171 R31 2.60113 0.00000 0.00000 -0.00000 -0.00000 2.60113 R32 2.04223 0.00000 0.00000 0.00000 0.00000 2.04223 R33 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R34 2.03616 0.00000 0.00000 0.00000 0.00000 2.03616 R35 2.77325 -0.00000 0.00000 -0.00000 -0.00000 2.77325 R36 2.64014 -0.00000 0.00000 -0.00000 -0.00000 2.64014 R37 2.64207 -0.00000 0.00000 -0.00000 -0.00000 2.64207 R38 2.61230 -0.00000 0.00000 0.00000 0.00000 2.61230 R39 2.04110 0.00000 0.00000 0.00000 0.00000 2.04110 R40 2.64058 0.00000 0.00000 0.00000 0.00000 2.64058 R41 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R42 2.64229 0.00000 0.00000 0.00000 0.00000 2.64229 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R45 2.04086 -0.00000 0.00000 0.00000 0.00000 2.04086 R46 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 A1 1.55281 0.00000 0.00000 -0.00000 -0.00000 1.55281 A2 1.90712 -0.00000 0.00000 -0.00000 -0.00000 1.90712 A3 1.78887 0.00000 0.00000 0.00000 0.00000 1.78887 A4 1.78510 -0.00000 0.00000 -0.00000 -0.00000 1.78510 A5 1.91589 0.00000 0.00000 0.00000 0.00000 1.91589 A6 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A7 2.25339 -0.00000 0.00000 -0.00000 -0.00000 2.25339 A8 1.95723 0.00000 0.00000 -0.00000 -0.00000 1.95723 A9 2.01034 0.00000 0.00000 0.00000 0.00000 2.01034 A10 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A11 2.12192 0.00000 0.00000 0.00000 0.00000 2.12192 A12 1.92446 -0.00000 0.00000 -0.00000 -0.00000 1.92446 A13 2.21970 0.00000 0.00000 0.00000 0.00000 2.21970 A14 2.13902 0.00000 0.00000 -0.00000 -0.00000 2.13902 A15 1.92989 -0.00000 0.00000 0.00000 0.00000 1.92989 A16 1.87877 0.00000 0.00000 -0.00000 -0.00000 1.87877 A17 1.91740 -0.00000 0.00000 -0.00000 -0.00000 1.91740 A18 1.92798 0.00000 0.00000 -0.00000 -0.00000 1.92798 A19 1.88826 0.00000 0.00000 0.00000 0.00000 1.88826 A20 1.92181 0.00000 0.00000 0.00000 0.00000 1.92181 A21 1.83125 -0.00000 0.00000 0.00000 0.00000 1.83125 A22 1.95281 0.00000 0.00000 0.00000 0.00000 1.95281 A23 1.95658 0.00000 0.00000 -0.00000 -0.00000 1.95658 A24 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A25 1.94803 -0.00000 0.00000 -0.00000 -0.00000 1.94803 A26 1.85764 0.00000 0.00000 0.00000 0.00000 1.85764 A27 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A28 2.12566 -0.00000 0.00000 -0.00000 -0.00000 2.12566 A29 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 A30 2.06487 -0.00000 0.00000 0.00000 0.00000 2.06487 A31 2.13967 0.00000 0.00000 -0.00000 -0.00000 2.13967 A32 2.07712 0.00000 0.00000 -0.00000 -0.00000 2.07712 A33 2.06157 0.00000 0.00000 -0.00000 -0.00000 2.06157 A34 2.08879 -0.00000 0.00000 -0.00000 -0.00000 2.08879 A35 2.13195 -0.00000 0.00000 0.00000 0.00000 2.13195 A36 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A37 2.05453 0.00000 0.00000 0.00000 0.00000 2.05453 A38 2.14004 0.00000 0.00000 0.00000 0.00000 2.14004 A39 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 A40 2.03362 0.00000 0.00000 0.00000 0.00000 2.03362 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.16342 -0.00000 0.00000 -0.00000 -0.00000 2.16342 A43 2.22609 0.00000 0.00000 0.00000 0.00000 2.22609 A44 2.04278 -0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01429 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2.09488 A64 2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A65 2.09150 -0.00000 0.00000 -0.00000 -0.00000 2.09150 A66 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A67 2.08761 -0.00000 0.00000 -0.00000 -0.00000 2.08761 A68 2.09416 -0.00000 0.00000 0.00000 0.00000 2.09416 A69 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A70 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A71 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A72 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A73 3.14200 -0.00000 0.00000 0.00000 0.00000 3.14200 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00594 -0.00000 0.00000 -0.00000 -0.00000 -0.00594 D2 3.08046 -0.00000 0.00000 -0.00000 -0.00000 3.08046 D3 0.00231 0.00000 0.00000 -0.00000 -0.00000 0.00231 D4 3.13793 0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.84932 0.00000 0.00000 0.00000 0.00000 -2.84931 D6 -0.76889 -0.00000 0.00000 0.00000 0.00000 -0.76889 D7 1.31659 0.00000 0.00000 0.00000 0.00000 1.31659 D8 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D9 3.13666 -0.00000 0.00000 -0.00000 -0.00000 3.13666 D10 -0.01124 -0.00000 0.00000 -0.00000 -0.00000 -0.01124 D11 3.13337 -0.00000 0.00000 -0.00000 -0.00000 3.13337 D12 -0.01275 0.00000 0.00000 0.00000 0.00000 -0.01275 D13 -3.04142 0.00000 0.00000 -0.00000 -0.00000 -3.04142 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00595 D15 -3.12773 0.00000 0.00000 0.00000 0.00000 -3.12773 D16 0.01589 0.00000 0.00000 0.00000 0.00000 0.01589 D17 -3.12856 -0.00000 0.00000 0.00000 0.00000 -3.12856 D18 3.03232 0.00000 0.00000 0.00000 0.00000 3.03233 D19 -0.11212 0.00000 0.00000 0.00000 0.00000 -0.11212 D20 1.76021 0.00000 0.00000 0.00000 0.00000 1.76021 D21 -0.34729 0.00000 0.00000 0.00000 0.00000 -0.34728 D22 -2.43999 0.00000 0.00000 0.00000 0.00000 -2.43999 D23 -1.24429 0.00000 0.00000 0.00000 0.00000 -1.24429 D24 2.93140 0.00000 0.00000 0.00000 0.00000 2.93140 D25 0.83869 0.00000 0.00000 0.00000 0.00000 0.83870 D26 0.00804 0.00000 0.00000 0.00000 0.00000 0.00804 D27 -3.08098 0.00000 0.00000 0.00000 0.00000 -3.08098 D28 -0.00634 -0.00000 0.00000 -0.00000 -0.00000 -0.00635 D29 -3.13879 -0.00000 0.00000 0.00000 0.00000 -3.13879 D30 1.21141 -0.00000 0.00000 -0.00000 -0.00000 1.21141 D31 -0.89141 -0.00000 0.00000 -0.00000 -0.00000 -0.89141 D32 -2.94889 -0.00000 0.00000 -0.00000 -0.00000 -2.94889 D33 -2.99383 0.00000 0.00000 -0.00000 -0.00000 -2.99383 D34 1.18653 -0.00000 0.00000 -0.00000 -0.00000 1.18653 D35 -0.87095 0.00000 0.00000 -0.00000 -0.00000 -0.87095 D36 -0.88908 0.00000 0.00000 -0.00000 -0.00000 -0.88908 D37 -2.99190 -0.00000 0.00000 -0.00000 -0.00000 -2.99190 D38 1.23380 0.00000 0.00000 -0.00000 -0.00000 1.23380 D39 -0.06905 0.00000 0.00000 -0.00000 -0.00000 -0.06905 D40 -3.12420 0.00000 0.00000 -0.00000 -0.00000 -3.12420 D41 1.95869 0.00000 0.00000 -0.00000 -0.00000 1.95869 D42 -1.09646 0.00000 0.00000 -0.00000 -0.00000 -1.09646 D43 -2.21183 -0.00000 0.00000 -0.00000 -0.00000 -2.21183 D44 1.01622 -0.00000 0.00000 -0.00000 -0.00000 1.01621 D45 0.10710 0.00000 0.00000 0.00000 0.00000 0.10710 D46 -3.02571 0.00000 0.00000 0.00000 0.00000 -3.02570 D47 -1.94156 0.00000 0.00000 0.00000 0.00000 -1.94156 D48 1.20882 0.00000 0.00000 0.00000 0.00000 1.20882 D49 2.24751 0.00000 0.00000 0.00000 0.00000 2.24751 D50 -0.88530 0.00000 0.00000 0.00000 0.00000 -0.88530 D51 -3.08673 0.00000 0.00000 0.00000 0.00000 -3.08673 D52 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D53 -0.02846 -0.00000 0.00000 -0.00000 -0.00000 -0.02846 D54 3.05321 -0.00000 0.00000 -0.00000 -0.00000 3.05321 D55 0.03888 -0.00000 0.00000 -0.00000 -0.00000 0.03888 D56 3.13427 -0.00000 0.00000 -0.00000 -0.00000 3.13427 D57 -3.01772 -0.00000 0.00000 -0.00000 -0.00000 -3.01772 D58 0.07767 0.00000 0.00000 -0.00000 -0.00000 0.07767 D59 3.13592 -0.00000 0.00000 -0.00000 -0.00000 3.13592 D60 -0.05089 -0.00000 0.00000 0.00000 0.00000 -0.05089 D61 0.05206 0.00000 0.00000 -0.00000 -0.00000 0.05206 D62 -3.13475 0.00000 0.00000 0.00000 0.00000 -3.13475 D63 -3.10158 0.00000 0.00000 0.00000 0.00000 -3.10158 D64 0.08206 0.00000 0.00000 -0.00000 -0.00000 0.08206 D65 0.08592 0.00000 0.00000 -0.00000 -0.00000 0.08592 D66 -3.01363 -0.00000 0.00000 -0.00000 -0.00000 -3.01363 D67 -0.03782 0.00000 0.00000 0.00000 0.00000 -0.03782 D68 3.05958 0.00000 0.00000 0.00000 0.00000 3.05958 D69 3.05048 0.00000 0.00000 0.00000 0.00000 3.05048 D70 -0.04363 -0.00000 0.00000 0.00000 0.00000 -0.04363 D71 0.08518 0.00000 0.00000 -0.00000 -0.00000 0.08517 D72 -3.11610 -0.00000 0.00000 -0.00000 -0.00000 -3.11610 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01683 0.00000 0.00000 -0.00000 -0.00000 0.01683 D75 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D76 3.13365 0.00000 0.00000 -0.00000 -0.00000 3.13365 D77 -3.13333 -0.00000 0.00000 0.00001 0.00001 -3.13332 D78 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D79 -3.08876 0.00000 0.00000 0.00006 0.00006 -3.08870 D80 0.05389 0.00000 0.00000 0.00005 0.00005 0.05394 D81 0.06307 0.00000 0.00000 0.00006 0.00006 0.06313 D82 -3.07747 0.00000 0.00000 0.00006 0.00006 -3.07741 D83 -3.13849 -0.00000 0.00000 -0.00000 -0.00000 -3.13849 D84 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D85 0.00205 -0.00000 0.00000 0.00000 0.00000 0.00205 D86 -3.13503 0.00000 0.00000 0.00001 0.00001 -3.13503 D87 3.13865 -0.00000 0.00000 0.00000 0.00000 3.13865 D88 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D89 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D90 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D91 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D94 -0.00379 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D97 3.13939 -0.00000 0.00000 -0.00000 -0.00000 3.13939 D98 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D106 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 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=-6.038851D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232976 5.345029 7.761930 2 9 0 -0.190502 7.364970 1.404111 3 9 0 2.984927 10.101590 4.850510 4 8 0 2.750444 5.900376 5.089307 5 1 0 1.807504 5.708607 5.015873 6 7 0 4.881588 6.221699 1.538583 7 7 0 4.823730 8.230821 2.567280 8 7 0 4.701905 7.230219 3.467406 9 7 0 1.897485 7.717779 8.766771 10 7 0 -0.126113 9.166917 15.928874 11 6 0 4.932432 7.573711 1.431015 12 6 0 4.726894 6.044472 2.835258 13 6 0 4.432864 7.515260 4.852071 14 6 0 2.936207 7.293471 5.171723 15 6 0 2.054725 8.057734 4.143422 16 6 0 1.276309 7.346440 3.231453 17 6 0 0.556285 8.057456 2.289041 18 6 0 0.540337 9.448898 2.264291 19 6 0 1.343771 10.158570 3.141663 20 6 0 2.091777 9.443504 4.033641 21 6 0 2.580963 7.822246 6.499323 22 6 0 2.227444 7.106036 7.620354 23 6 0 1.797220 5.503446 9.373218 24 6 0 1.660095 6.849270 9.749258 25 6 0 1.279788 7.324117 11.084756 26 6 0 1.086488 6.437883 12.147354 27 6 0 0.724820 6.907750 13.396100 28 6 0 0.552451 8.280025 13.595323 29 6 0 0.745388 9.175289 12.538745 30 6 0 1.106488 8.695442 11.294961 31 6 0 0.178051 8.769361 14.883571 32 1 0 5.059820 8.087024 0.492435 33 1 0 4.632977 5.108143 3.356890 34 1 0 1.257844 6.267795 3.199752 35 1 0 -0.142534 9.934039 1.572884 36 1 0 2.587619 8.896363 6.618275 37 1 0 1.651072 4.629206 9.985855 38 1 0 1.220127 5.374662 12.011977 39 1 0 0.576804 6.220016 14.215288 40 1 0 0.611287 10.235028 12.697881 41 1 0 1.257284 9.376954 10.471276 42 1 0 4.710498 8.546186 5.035055 43 1 0 5.017461 6.852199 5.486248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097554 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802506 4.447516 4.551040 0.965040 0.000000 6 N 6.820098 5.201082 5.442401 4.153633 4.669561 7 N 6.482606 5.219692 3.477659 4.011248 4.631931 8 N 5.300234 5.311403 3.620188 2.864829 3.618094 9 N 2.598499 7.661131 4.711920 4.189777 4.256066 10 N 9.320467 14.636253 11.544798 11.680800 11.610012 11 C 7.234263 5.127255 4.677167 4.576486 5.108326 12 C 5.566053 5.288921 4.853441 3.001309 3.659334 13 C 4.244606 5.769448 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407841 1.951935 15 C 4.525941 3.608988 2.354272 2.456200 2.518072 16 C 5.044411 2.343300 3.623751 2.777733 2.479682 17 C 6.334118 1.349196 4.078959 4.160386 3.810282 18 C 7.066173 2.369977 3.618088 5.045523 4.813179 19 C 6.731101 3.630053 2.369978 4.889199 4.850761 20 C 5.542343 4.055062 1.377704 3.755267 3.872343 21 C 2.802119 5.818187 2.842038 2.389656 2.695613 22 C 1.766697 6.674968 4.149598 2.851902 2.985377 23 C 1.676672 8.421578 6.558084 4.406595 4.362184 24 C 2.557422 8.563418 6.027479 4.878976 4.871116 25 C 3.983281 9.791747 7.034749 6.335241 6.302356 26 C 4.662694 10.858521 8.382766 7.271430 7.204840 27 C 6.038253 12.035558 9.398713 8.609342 8.534538 28 C 6.742910 12.248059 9.257796 9.101989 9.044020 29 C 6.300935 11.319595 8.061174 8.380897 8.351022 30 C 4.997654 10.063859 6.858334 7.001795 6.988530 31 C 8.164958 13.557433 10.503129 10.525013 10.459197 32 H 8.267717 5.377583 5.230342 5.589802 6.057716 33 H 5.022001 5.672086 5.466395 2.678214 3.331077 34 H 4.755611 2.554570 4.517278 2.435830 1.978159 35 H 8.062650 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103329 2.176102 3.367520 3.652130 37 H 2.407667 9.193592 7.622200 5.176937 5.088251 38 H 4.369170 10.884761 8.760421 7.109262 7.028656 39 H 6.719698 12.885106 10.419441 9.386715 9.295450 40 H 7.134815 11.680298 8.199586 9.014189 8.996259 41 H 4.954690 9.399875 5.924767 6.578885 6.597040 42 H 4.880713 6.212796 2.330436 3.293185 4.059507 43 H 3.899185 6.636991 3.885086 2.490561 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961772 6.874577 6.015459 0.000000 10 N 15.518758 14.279686 13.503657 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781471 14.308883 13 C 3.585227 2.425917 1.439071 4.668408 12.091643 14 C 4.258276 3.350298 2.454870 3.766078 11.340366 15 C 4.259973 3.190858 2.854705 4.638496 12.036745 16 C 4.138706 3.715838 3.435679 5.582428 12.903699 17 C 4.758302 4.280019 4.388511 6.623834 13.701884 18 C 5.457832 4.463516 4.867101 6.864465 13.683732 19 C 5.530367 4.019484 4.467484 6.156777 12.909559 20 C 4.938459 3.329321 3.468720 5.041666 12.103393 21 C 5.697681 4.545096 3.747187 2.370522 9.902164 22 C 6.694361 5.791321 4.835841 1.340661 8.877948 23 C 8.450486 7.932158 6.804230 2.298064 7.752217 24 C 8.842344 7.968568 6.989949 1.332645 6.837374 25 C 10.262442 9.269792 8.351271 2.430962 5.370098 26 C 11.269230 10.438363 9.436129 3.704618 4.818498 27 C 12.583723 11.653966 10.700474 4.843756 3.498982 28 C 12.974710 11.826410 10.995215 5.043823 2.586985 29 C 12.117566 10.814574 10.085956 4.204695 3.500366 30 C 10.749777 9.497694 8.737535 2.823694 4.818168 31 C 14.377154 13.174346 12.375905 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865740 16.320041 33 H 2.146638 3.226606 2.126069 6.599994 14.041986 34 H 3.986619 4.119349 3.586008 5.788203 13.128244 35 H 6.246955 5.343552 5.862461 7.799070 14.376480 36 H 6.182183 4.674794 4.144178 2.545855 9.701794 37 H 9.183065 8.835873 7.652648 3.329589 7.685615 38 H 11.127253 10.504566 9.411459 4.059602 5.615661 39 H 13.387682 12.560088 11.556554 5.802916 3.480617 40 H 12.604452 11.153054 10.533931 4.841950 3.481944 41 H 10.143186 8.746789 8.094942 2.463343 5.634118 42 H 4.202122 2.490420 2.046795 4.746051 11.935385 43 H 4.000006 3.233960 2.078026 4.609263 11.868560 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249276 3.197754 1.546399 0.000000 15 C 3.984047 3.592354 2.540080 1.555157 0.000000 16 C 4.081723 3.709262 3.552287 2.553961 1.394116 17 C 4.485630 4.663093 4.678778 3.815436 2.384124 18 C 4.847800 5.426175 5.058392 4.340417 2.785649 19 C 4.741971 5.335279 4.410791 3.855618 2.433616 20 C 4.282418 4.464681 3.141439 2.575060 1.390604 21 C 5.592756 4.603354 2.497442 1.472522 2.425418 22 C 6.770790 5.501937 3.562967 2.556026 3.608964 23 C 8.786019 7.184749 5.606673 4.706807 5.825930 24 C 8.968064 7.606336 5.666942 4.772798 5.748175 25 C 10.324671 9.031847 6.987474 6.140734 7.022880 26 C 11.442085 10.006121 8.098156 7.267249 8.223402 27 C 12.700817 11.326660 9.333761 8.525220 9.418235 28 C 12.948108 11.755963 9.596193 8.809801 9.573122 29 C 11.978233 10.945870 8.685513 7.912897 8.569991 30 C 10.639246 9.576093 7.346322 6.542739 7.242261 31 C 14.317995 13.163542 10.968464 10.203218 10.926075 32 H 1.077335 3.125969 4.441443 5.199539 4.728759 33 H 3.142880 1.075933 2.840743 3.308823 3.995760 34 H 4.282108 3.495288 3.790393 2.785244 2.174722 35 H 5.598798 6.358745 6.126812 5.422442 3.867315 36 H 5.844247 5.198172 2.903765 2.187073 2.666865 37 H 9.624070 7.911681 6.513326 5.650287 6.786145 38 H 11.426889 9.846737 8.134377 7.308613 8.355213 39 H 13.573564 12.114419 10.208658 9.407718 10.344271 40 H 12.357070 11.479125 9.141025 8.408392 8.944434 41 H 9.923947 9.025099 6.717566 5.936745 6.512910 42 H 3.739528 3.331359 1.083224 2.176254 2.843717 43 H 4.119796 2.786503 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550702 4.677725 4.974500 4.273516 2.991215 22 C 4.497211 5.667528 6.084632 5.491587 4.283302 23 C 6.433448 7.632066 8.226979 7.791538 6.642431 24 C 6.547996 7.637600 8.002291 7.396746 6.291636 25 C 7.853336 8.855836 9.102862 8.433917 7.407385 26 C 8.964084 10.004522 10.345986 9.747420 8.710724 27 C 10.189045 11.167675 11.419660 10.775176 9.795624 28 C 10.430980 11.308472 11.391168 10.650546 9.754433 29 C 9.500119 10.312213 10.280142 9.467315 8.615190 30 C 8.177335 9.045238 9.079716 8.286937 7.365946 31 C 11.789942 12.620303 12.642755 11.881129 11.038016 32 H 4.729233 4.848762 5.041815 5.011859 4.815543 33 H 4.036449 5.143749 6.065115 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948716 4.855136 4.842916 3.902199 2.688040 37 H 7.290114 8.496611 9.169827 8.804049 7.668151 38 H 8.999371 10.108093 10.586732 10.078866 8.998283 39 H 11.063579 12.066978 12.379554 11.778185 10.786657 40 H 9.919651 10.634322 10.463405 9.584555 8.825385 41 H 7.519202 8.317538 8.238556 7.371678 6.491838 42 H 4.060299 5.003692 5.087462 4.185638 2.943757 43 H 4.395974 5.619329 6.096596 5.470389 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792431 3.598290 2.551850 1.467538 0.000000 26 C 6.004180 4.716136 3.012332 2.499826 1.397100 27 C 7.200493 5.971300 4.393824 3.765317 2.413226 28 C 7.394433 6.315386 5.204326 4.250429 2.783114 29 C 6.455593 5.537948 4.960781 3.745437 2.413816 30 C 5.092612 4.157582 3.789333 2.470633 1.398124 31 C 8.773063 7.727935 6.606959 5.678413 4.211122 32 H 6.503656 7.732524 9.807535 9.938760 11.272442 33 H 4.631630 5.287276 6.662881 7.261675 8.710588 34 H 3.879965 4.602662 6.243943 6.587560 7.955475 35 H 6.012229 7.084228 9.178125 8.922912 9.965460 36 H 1.080704 2.083065 4.441432 3.854081 4.912416 37 H 4.818310 3.473108 1.077488 2.232654 2.933936 38 H 6.183195 4.826872 2.704195 2.736410 2.159553 39 H 8.131416 6.855859 5.044654 4.638416 3.393148 40 H 6.937094 6.179307 5.903193 4.610612 3.394477 41 H 4.466056 3.771742 4.062183 2.659465 2.142663 42 H 2.683857 3.863077 6.046909 5.865849 7.061311 43 H 2.811376 3.521795 5.224713 5.426340 6.748052 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423533 13.663363 13.857824 12.841816 11.519270 33 H 9.571732 10.922363 11.468959 10.768542 9.397756 34 H 8.950859 10.230306 10.611999 9.794535 8.452738 35 H 11.205044 12.235160 12.155566 11.027883 9.879927 36 H 6.234439 7.305033 7.293900 6.206737 4.909737 37 H 2.874394 4.204696 5.250114 5.291917 4.306344 38 H 1.080104 2.124025 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256100 9.406230 9.520419 8.510184 7.224790 43 H 7.745614 8.999756 9.366541 8.566509 7.241161 31 32 33 34 35 31 C 0.000000 32 H 15.211905 0.000000 33 H 12.888571 4.154640 0.000000 34 H 11.997308 5.009410 3.572255 0.000000 35 H 13.365389 5.625239 7.019789 4.248423 0.000000 36 H 8.610300 6.655278 5.400993 4.512645 5.829792 37 H 6.580144 10.663072 7.284526 6.992195 10.106253 38 H 4.566832 12.441865 9.307476 8.857449 11.472550 39 H 2.665477 14.556781 11.644467 11.036672 13.196279 40 H 2.667042 13.167243 11.389164 10.313653 11.154568 41 H 4.582822 10.756416 8.957262 7.908346 9.025032 42 H 10.843715 4.579111 3.826537 4.525508 6.120840 43 H 10.742676 5.144391 2.779159 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585167 2.201497 0.000000 39 H 8.301856 4.644656 2.446031 0.000000 40 H 6.531426 6.313595 4.946141 4.292323 0.000000 41 H 4.104434 4.788718 4.288762 4.944385 2.472119 42 H 2.671296 7.015215 8.421324 10.333207 8.852944 43 H 3.371086 6.043239 7.693374 9.814033 9.103052 41 42 43 41 H 0.000000 42 H 6.493640 0.000000 43 H 6.735268 1.779717 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): 0.3356622 0.0584122 0.0556087 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 2821.9890826333 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 = 2821.9538925111 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= -0.000052 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 999. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2874 225. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 999. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2874 225. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.57D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001225 -0.000000266 -0.000000571 2 9 -0.000001743 0.000002885 0.000000625 3 9 0.000001053 0.000000002 0.000000406 4 8 -0.000001634 0.000000080 -0.000000591 5 1 -0.000001760 0.000000692 -0.000000356 6 7 -0.000002476 -0.000000419 -0.000001129 7 7 -0.000000866 -0.000000651 -0.000000616 8 7 -0.000001230 -0.000000771 -0.000000810 9 7 0.000000605 -0.000000299 0.000000113 10 7 0.000003632 -0.000000760 0.000001054 11 6 -0.000001561 -0.000000434 -0.000000806 12 6 -0.000002159 -0.000000646 -0.000001140 13 6 -0.000000642 -0.000000956 -0.000000689 14 6 -0.000000698 -0.000000043 -0.000000324 15 6 -0.000000485 0.000000714 0.000000163 16 6 -0.000001200 0.000001494 0.000000217 17 6 -0.000001043 0.000002183 0.000000579 18 6 -0.000000154 0.000002193 0.000000921 19 6 0.000000558 0.000001543 0.000000854 20 6 0.000000343 0.000000702 0.000000487 21 6 0.000000031 -0.000000158 -0.000000041 22 6 -0.000000105 -0.000000224 -0.000000120 23 6 -0.000000595 -0.000000374 -0.000000430 24 6 0.000000359 -0.000000370 -0.000000057 25 6 0.000001026 -0.000000466 0.000000183 26 6 0.000000769 -0.000000606 0.000000024 27 6 0.000001424 -0.000000692 0.000000248 28 6 0.000002382 -0.000000617 0.000000651 29 6 0.000002674 -0.000000476 0.000000801 30 6 0.000001993 -0.000000405 0.000000579 31 6 0.000003079 -0.000000700 0.000000867 32 1 -0.000001541 -0.000000279 -0.000000714 33 1 -0.000002630 -0.000000713 -0.000001332 34 1 -0.000001927 0.000001507 -0.000000064 35 1 -0.000000026 0.000002813 0.000001256 36 1 0.000000754 -0.000000209 0.000000199 37 1 -0.000001020 -0.000000429 -0.000000603 38 1 0.000000031 -0.000000649 -0.000000267 39 1 0.000001226 -0.000000788 0.000000116 40 1 0.000003395 -0.000000431 0.000001109 41 1 0.000002198 -0.000000299 0.000000713 42 1 0.000000079 -0.000001187 -0.000000501 43 1 -0.000000890 -0.000001494 -0.000001006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003632 RMS 0.000001161 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 0.000000016 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= 2.09D-11 DEPred=-6.04D-12 R=-3.46D+00 Trust test=-3.46D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00089 0.00346 0.00512 0.00618 0.00961 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01973 0.02088 0.02119 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02326 0.02383 0.02478 0.02504 0.02517 Eigenvalues --- 0.02724 0.02939 0.03939 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07141 0.07338 Eigenvalues --- 0.07947 0.08365 0.09125 0.11870 0.12707 Eigenvalues --- 0.14211 0.15808 0.15870 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16099 Eigenvalues --- 0.16142 0.16756 0.20178 0.21427 0.22088 Eigenvalues --- 0.22718 0.23006 0.23188 0.23739 0.23818 Eigenvalues --- 0.24025 0.24399 0.24804 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33117 0.34248 0.34730 Eigenvalues --- 0.34949 0.35365 0.35519 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38014 0.40979 Eigenvalues --- 0.41089 0.41391 0.42084 0.42497 0.42970 Eigenvalues --- 0.44026 0.45216 0.45580 0.46210 0.46382 Eigenvalues --- 0.46631 0.47178 0.47474 0.47844 0.49753 Eigenvalues --- 0.50297 0.52079 0.52447 0.52611 0.53458 Eigenvalues --- 0.53977 0.54752 0.55082 0.57035 0.57640 Eigenvalues --- 0.60902 0.67164 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-5.60640839D-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= 8.93653451D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003879 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 3.33857 -0.00000 0.00000 -0.00000 -0.00000 3.33857 R2 3.16845 -0.00000 0.00000 0.00000 0.00000 3.16845 R3 2.54961 0.00000 0.00000 -0.00000 -0.00000 2.54961 R4 2.60348 0.00000 0.00000 0.00000 0.00000 2.60348 R5 1.82366 -0.00000 0.00000 -0.00000 -0.00000 1.82366 R6 2.66043 0.00000 0.00000 -0.00000 -0.00000 2.66043 R7 2.56481 -0.00000 0.00000 0.00000 0.00000 2.56481 R8 2.49036 -0.00000 0.00000 -0.00000 -0.00000 2.49036 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48893 -0.00000 0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 0.00000 0.00000 0.00000 0.00000 2.53972 R12 2.71945 -0.00000 0.00000 -0.00000 -0.00000 2.71945 R13 2.53348 -0.00000 0.00000 -0.00000 -0.00000 2.53348 R14 2.51833 -0.00000 0.00000 0.00000 0.00000 2.51833 R15 2.19015 -0.00000 0.00000 0.00000 0.00000 2.19015 R16 2.03587 -0.00000 0.00000 -0.00000 -0.00000 2.03587 R17 2.03322 -0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92227 0.00000 0.00000 -0.00000 -0.00000 2.92227 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05588 0.00000 0.00000 -0.00000 -0.00000 2.05588 R21 2.93882 -0.00000 0.00000 -0.00000 -0.00000 2.93882 R22 2.78266 0.00000 0.00000 0.00000 0.00000 2.78266 R23 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R24 2.62786 0.00000 0.00000 0.00000 0.00000 2.62786 R25 2.61310 0.00000 0.00000 -0.00000 -0.00000 2.61310 R26 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R27 2.63003 0.00000 0.00000 0.00000 0.00000 2.63003 R28 2.61775 0.00000 0.00000 0.00000 0.00000 2.61775 R29 2.05252 -0.00000 0.00000 -0.00000 -0.00000 2.05252 R30 2.58171 0.00000 0.00000 0.00000 0.00000 2.58171 R31 2.60113 -0.00000 0.00000 0.00000 0.00000 2.60113 R32 2.04223 -0.00000 0.00000 -0.00000 -0.00000 2.04223 R33 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R34 2.03616 -0.00000 0.00000 -0.00000 -0.00000 2.03616 R35 2.77325 0.00000 0.00000 0.00000 0.00000 2.77325 R36 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R37 2.64207 0.00000 0.00000 0.00000 0.00000 2.64207 R38 2.61230 0.00000 0.00000 -0.00000 -0.00000 2.61230 R39 2.04110 -0.00000 0.00000 -0.00000 -0.00000 2.04110 R40 2.64058 0.00000 0.00000 -0.00000 -0.00000 2.64058 R41 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R42 2.64229 0.00000 0.00000 0.00000 0.00000 2.64229 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R45 2.04086 0.00000 0.00000 -0.00000 -0.00000 2.04086 R46 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 A1 1.55281 -0.00000 0.00000 0.00000 0.00000 1.55281 A2 1.90712 0.00000 0.00000 0.00000 0.00000 1.90712 A3 1.78887 -0.00000 0.00000 -0.00000 -0.00000 1.78887 A4 1.78510 0.00000 0.00000 0.00000 0.00000 1.78510 A5 1.91589 -0.00000 0.00000 -0.00000 -0.00000 1.91589 A6 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A7 2.25339 0.00000 0.00000 0.00000 0.00000 2.25339 A8 1.95723 -0.00000 0.00000 0.00000 0.00000 1.95723 A9 2.01034 -0.00000 0.00000 -0.00000 -0.00000 2.01034 A10 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 -0.00000 0.00000 -0.00000 -0.00000 2.12192 A12 1.92446 0.00000 0.00000 0.00000 0.00000 1.92446 A13 2.21970 -0.00000 0.00000 -0.00000 -0.00000 2.21970 A14 2.13902 -0.00000 0.00000 0.00000 0.00000 2.13902 A15 1.92989 0.00000 0.00000 -0.00000 -0.00000 1.92989 A16 1.87877 -0.00000 0.00000 0.00000 0.00000 1.87877 A17 1.91740 0.00000 0.00000 0.00000 0.00000 1.91740 A18 1.92798 -0.00000 0.00000 0.00000 0.00000 1.92798 A19 1.88826 -0.00000 0.00000 -0.00000 -0.00000 1.88826 A20 1.92181 -0.00000 0.00000 -0.00000 -0.00000 1.92181 A21 1.83125 0.00000 0.00000 -0.00000 -0.00000 1.83125 A22 1.95281 -0.00000 0.00000 -0.00000 -0.00000 1.95281 A23 1.95658 -0.00000 0.00000 0.00000 0.00000 1.95658 A24 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A25 1.94803 0.00000 0.00000 0.00000 0.00000 1.94803 A26 1.85764 0.00000 0.00000 -0.00000 -0.00000 1.85764 A27 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A28 2.12566 0.00000 0.00000 0.00000 0.00000 2.12566 A29 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 A30 2.06487 0.00000 0.00000 -0.00000 -0.00000 2.06487 A31 2.13967 -0.00000 0.00000 0.00000 0.00000 2.13967 A32 2.07712 -0.00000 0.00000 0.00000 0.00000 2.07712 A33 2.06157 -0.00000 0.00000 0.00000 0.00000 2.06157 A34 2.08879 0.00000 0.00000 0.00000 0.00000 2.08879 A35 2.13195 0.00000 0.00000 -0.00000 -0.00000 2.13195 A36 2.08780 0.00000 0.00000 0.00000 0.00000 2.08780 A37 2.05453 -0.00000 0.00000 -0.00000 -0.00000 2.05453 A38 2.14004 -0.00000 0.00000 -0.00000 -0.00000 2.14004 A39 2.05210 -0.00000 0.00000 -0.00000 -0.00000 2.05210 A40 2.03362 0.00000 0.00000 -0.00000 -0.00000 2.03362 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.16342 0.00000 0.00000 0.00000 0.00000 2.16342 A43 2.22609 -0.00000 0.00000 -0.00000 -0.00000 2.22609 A44 2.04278 0.00000 0.00000 -0.00000 -0.00000 2.04278 A45 2.01429 0.00000 0.00000 0.00000 0.00000 2.01429 A46 1.96825 0.00000 0.00000 -0.00000 -0.00000 1.96825 A47 2.19335 0.00000 0.00000 0.00000 0.00000 2.19335 A48 2.12024 -0.00000 0.00000 0.00000 0.00000 2.12024 A49 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A50 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10017 A51 2.22961 0.00000 0.00000 0.00000 0.00000 2.22961 A52 1.99306 -0.00000 0.00000 -0.00000 -0.00000 1.99306 A53 2.10157 -0.00000 0.00000 -0.00000 -0.00000 2.10157 A54 2.18851 0.00000 0.00000 0.00000 0.00000 2.18851 A55 2.12087 0.00000 0.00000 0.00000 0.00000 2.12087 A56 2.07865 -0.00000 0.00000 -0.00000 -0.00000 2.07865 A57 2.08366 -0.00000 0.00000 -0.00000 -0.00000 2.08366 A58 2.10324 0.00000 0.00000 0.00000 0.00000 2.10324 A59 2.10828 0.00000 0.00000 0.00000 0.00000 2.10828 A60 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07165 A61 2.08848 0.00000 0.00000 0.00000 0.00000 2.08848 A62 2.09983 -0.00000 0.00000 -0.00000 -0.00000 2.09983 A63 2.09488 -0.00000 0.00000 0.00000 0.00000 2.09488 A64 2.09907 -0.00000 0.00000 -0.00000 -0.00000 2.09907 A65 2.09150 0.00000 0.00000 0.00000 0.00000 2.09150 A66 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A67 2.08761 0.00000 0.00000 0.00000 0.00000 2.08761 A68 2.09416 0.00000 0.00000 -0.00000 -0.00000 2.09416 A69 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A70 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A71 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A73 3.14200 0.00000 0.00000 -0.00000 -0.00000 3.14200 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00594 0.00000 0.00000 0.00000 0.00000 -0.00594 D2 3.08046 0.00000 0.00000 0.00000 0.00000 3.08046 D3 0.00231 -0.00000 0.00000 0.00000 0.00000 0.00231 D4 3.13792 -0.00000 0.00000 0.00001 0.00001 3.13793 D5 -2.84931 -0.00000 0.00000 -0.00000 -0.00000 -2.84932 D6 -0.76889 0.00000 0.00000 -0.00000 -0.00000 -0.76889 D7 1.31659 -0.00000 0.00000 -0.00000 -0.00000 1.31659 D8 0.00314 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0.00000 -0.00000 -0.00000 0.00804 D27 -3.08098 -0.00000 0.00000 -0.00000 -0.00000 -3.08098 D28 -0.00635 0.00000 0.00000 0.00000 0.00000 -0.00634 D29 -3.13879 0.00000 0.00000 -0.00000 -0.00000 -3.13879 D30 1.21141 0.00000 0.00000 0.00000 0.00000 1.21141 D31 -0.89141 0.00000 0.00000 0.00000 0.00000 -0.89140 D32 -2.94889 0.00000 0.00000 0.00000 0.00000 -2.94889 D33 -2.99383 -0.00000 0.00000 0.00000 0.00000 -2.99383 D34 1.18653 0.00000 0.00000 0.00000 0.00000 1.18653 D35 -0.87095 -0.00000 0.00000 0.00000 0.00000 -0.87095 D36 -0.88908 -0.00000 0.00000 0.00000 0.00000 -0.88908 D37 -2.99190 0.00000 0.00000 0.00000 0.00000 -2.99190 D38 1.23380 -0.00000 0.00000 0.00000 0.00000 1.23380 D39 -0.06905 -0.00000 0.00000 0.00000 0.00000 -0.06905 D40 -3.12420 -0.00000 0.00000 0.00000 0.00000 -3.12420 D41 1.95869 -0.00000 0.00000 0.00000 0.00000 1.95869 D42 -1.09646 -0.00000 0.00000 0.00000 0.00000 -1.09646 D43 -2.21183 0.00000 0.00000 0.00000 0.00000 -2.21183 D44 1.01621 0.00000 0.00000 0.00000 0.00000 1.01622 D45 0.10710 -0.00000 0.00000 -0.00000 -0.00000 0.10710 D46 -3.02570 -0.00000 0.00000 -0.00000 -0.00000 -3.02571 D47 -1.94156 -0.00000 0.00000 -0.00000 -0.00000 -1.94156 D48 1.20882 -0.00000 0.00000 -0.00000 -0.00000 1.20882 D49 2.24751 -0.00000 0.00000 -0.00000 -0.00000 2.24751 D50 -0.88530 -0.00000 0.00000 -0.00000 -0.00000 -0.88530 D51 -3.08673 -0.00000 0.00000 -0.00000 -0.00000 -3.08673 D52 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D53 -0.02846 -0.00000 0.00000 0.00000 0.00000 -0.02846 D54 3.05321 0.00000 0.00000 0.00000 0.00000 3.05321 D55 0.03888 0.00000 0.00000 0.00000 0.00000 0.03888 D56 3.13427 0.00000 0.00000 0.00000 0.00000 3.13427 D57 -3.01772 0.00000 0.00000 0.00000 0.00000 -3.01772 D58 0.07767 -0.00000 0.00000 0.00000 0.00000 0.07767 D59 3.13592 0.00000 0.00000 0.00000 0.00000 3.13592 D60 -0.05089 0.00000 0.00000 -0.00000 -0.00000 -0.05089 D61 0.05206 -0.00000 0.00000 -0.00000 -0.00000 0.05206 D62 -3.13475 -0.00000 0.00000 -0.00000 -0.00000 -3.13475 D63 -3.10158 -0.00000 0.00000 -0.00000 -0.00000 -3.10158 D64 0.08206 -0.00000 0.00000 0.00000 0.00000 0.08206 D65 0.08592 -0.00000 0.00000 0.00000 0.00000 0.08592 D66 -3.01363 0.00000 0.00000 0.00000 0.00000 -3.01363 D67 -0.03782 -0.00000 0.00000 -0.00000 -0.00000 -0.03782 D68 3.05958 -0.00000 0.00000 -0.00000 -0.00000 3.05958 D69 3.05048 -0.00000 0.00000 -0.00000 -0.00000 3.05048 D70 -0.04363 0.00000 0.00000 -0.00000 -0.00000 -0.04363 D71 0.08517 -0.00000 0.00000 0.00000 0.00000 0.08518 D72 -3.11610 0.00000 0.00000 0.00000 0.00000 -3.11610 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01683 -0.00000 0.00000 0.00000 0.00000 0.01683 D75 0.00174 -0.00000 0.00000 -0.00000 -0.00000 0.00174 D76 3.13365 -0.00000 0.00000 0.00000 0.00000 3.13365 D77 -3.13332 0.00000 0.00000 -0.00001 -0.00001 -3.13333 D78 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D79 -3.08870 -0.00000 0.00000 -0.00006 -0.00006 -3.08876 D80 0.05394 -0.00000 0.00000 -0.00006 -0.00006 0.05388 D81 0.06313 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0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D106 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 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=-7.827240D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233001 5.345030 7.761934 2 9 0 -0.190511 7.364941 1.404126 3 9 0 2.984913 10.101591 4.850505 4 8 0 2.750463 5.900376 5.089310 5 1 0 1.807524 5.708600 5.015881 6 7 0 4.881590 6.221714 1.538577 7 7 0 4.823719 8.230835 2.567273 8 7 0 4.701907 7.230233 3.467401 9 7 0 1.897492 7.717778 8.766772 10 7 0 -0.126130 9.166922 15.928866 11 6 0 4.932421 7.573726 1.431008 12 6 0 4.726904 6.044486 2.835253 13 6 0 4.432869 7.515272 4.852066 14 6 0 2.936215 7.293473 5.171724 15 6 0 2.054723 8.057727 4.143425 16 6 0 1.276308 7.346426 3.231461 17 6 0 0.556275 8.057434 2.289052 18 6 0 0.540316 9.448876 2.264299 19 6 0 1.343749 10.158556 3.141666 20 6 0 2.091764 9.443497 4.033642 21 6 0 2.580971 7.822247 6.499324 22 6 0 2.227457 7.106035 7.620357 23 6 0 1.797241 5.503446 9.373221 24 6 0 1.660105 6.849269 9.749259 25 6 0 1.279791 7.324116 11.084756 26 6 0 1.086422 6.437878 12.147337 27 6 0 0.724749 6.907746 13.396081 28 6 0 0.552445 8.280027 13.595319 29 6 0 0.745451 9.175296 12.538758 30 6 0 1.106555 8.695447 11.294976 31 6 0 0.178039 8.769365 14.883565 32 1 0 5.059800 8.087040 0.492427 33 1 0 4.632998 5.108157 3.356886 34 1 0 1.257851 6.267780 3.199763 35 1 0 -0.142562 9.934010 1.572895 36 1 0 2.587619 8.896364 6.618275 37 1 0 1.651103 4.629204 9.985860 38 1 0 1.220005 5.374652 12.011949 39 1 0 0.576677 6.220008 14.215256 40 1 0 0.611401 10.235040 12.697905 41 1 0 1.257404 9.376963 10.471303 42 1 0 4.710496 8.546201 5.035049 43 1 0 5.017473 6.852216 5.486241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097548 0.000000 3 F 5.627315 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802503 4.447515 4.551040 0.965040 0.000000 6 N 6.820100 5.201082 5.442398 4.153633 4.669562 7 N 6.482607 5.219692 3.477655 4.011247 4.631931 8 N 5.300236 5.311404 3.620186 2.864829 3.618095 9 N 2.598499 7.661123 4.711921 4.189777 4.256063 10 N 9.320469 14.636235 11.544795 11.680800 11.610007 11 C 7.234265 5.127255 4.677163 4.576486 5.108326 12 C 5.566056 5.288922 4.853439 3.001310 3.659335 13 C 4.244609 5.769449 2.964056 2.344071 3.191134 14 C 3.316644 4.896562 2.826851 1.407840 1.951935 15 C 4.525939 3.608988 2.354272 2.456200 2.518072 16 C 5.044406 2.343300 3.623751 2.777732 2.479681 17 C 6.334113 1.349196 4.078959 4.160386 3.810282 18 C 7.066168 2.369977 3.618087 5.045522 4.813179 19 C 6.731099 3.630053 2.369978 4.889199 4.850761 20 C 5.542341 4.055062 1.377705 3.755267 3.872343 21 C 2.802119 5.818186 2.842039 2.389656 2.695612 22 C 1.766696 6.674963 4.149599 2.851902 2.985375 23 C 1.676672 8.421568 6.558084 4.406595 4.362179 24 C 2.557422 8.563408 6.027480 4.878976 4.871112 25 C 3.983282 9.791734 7.034749 6.335241 6.302352 26 C 4.662695 10.858481 8.382770 7.271430 7.204825 27 C 6.038255 12.035519 9.398716 8.609341 8.534524 28 C 6.742911 12.248043 9.257795 9.101989 9.044015 29 C 6.300936 11.319604 8.061168 8.380898 8.351027 30 C 4.997655 10.063873 6.858328 7.001795 6.988536 31 C 8.164960 13.557416 10.503126 10.525013 10.459192 32 H 8.267717 5.377582 5.230336 5.589801 6.057715 33 H 5.022006 5.672088 5.466395 2.678216 3.331080 34 H 4.755607 2.554570 4.517278 2.435830 1.978158 35 H 8.062645 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103328 2.176103 3.367521 3.652130 37 H 2.407666 9.193582 7.622200 5.176936 5.088246 38 H 4.369172 10.884701 8.760430 7.109262 7.028632 39 H 6.719700 12.885050 10.419446 9.386714 9.295431 40 H 7.134816 11.680324 8.199577 9.014190 8.996270 41 H 4.954691 9.399915 5.924757 6.578886 6.597057 42 H 4.880715 6.212798 2.330436 3.293185 4.059507 43 H 3.899189 6.636991 3.885086 2.490560 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961774 6.874577 6.015461 0.000000 10 N 15.518761 14.279686 13.503660 7.582260 0.000000 11 C 1.357237 1.317083 2.077985 7.940087 15.437458 12 C 1.317841 2.204837 1.343961 6.781474 14.308887 13 C 3.585227 2.425917 1.439071 4.668411 12.091647 14 C 4.258275 3.350296 2.454870 3.766078 11.340365 15 C 4.259971 3.190856 2.854705 4.638493 12.036738 16 C 4.138706 3.715837 3.435680 5.582422 12.903687 17 C 4.758301 4.280018 4.388512 6.623827 13.701868 18 C 5.457830 4.463514 4.867102 6.864458 13.683715 19 C 5.530365 4.019481 4.467484 6.156772 12.909546 20 C 4.938457 3.329318 3.468719 5.041663 12.103385 21 C 5.697680 4.545095 3.747187 2.370522 9.902162 22 C 6.694362 5.791321 4.835842 1.340661 8.877948 23 C 8.450489 7.932160 6.804234 2.298064 7.752219 24 C 8.842347 7.968570 6.989953 1.332645 6.837375 25 C 10.262445 9.269794 8.351275 2.430962 5.370098 26 C 11.269242 10.438377 9.436146 3.704619 4.818498 27 C 12.583734 11.653978 10.700490 4.843757 3.498982 28 C 12.974712 11.826411 10.995218 5.043822 2.586985 29 C 12.117560 10.814563 10.085947 4.204692 3.500366 30 C 10.749770 9.497682 8.737525 2.823692 4.818168 31 C 14.377156 13.174346 12.375909 6.440304 1.158976 32 H 2.146073 2.093179 3.116517 8.865739 16.320039 33 H 2.146638 3.226606 2.126069 6.599998 14.041993 34 H 3.986620 4.119349 3.586010 5.788197 13.128233 35 H 6.246953 5.343551 5.862461 7.799062 14.376460 36 H 6.182182 4.674792 4.144178 2.545856 9.701791 37 H 9.183066 8.835873 7.652650 3.329590 7.685621 38 H 11.127274 10.504591 9.411489 4.059606 5.615660 39 H 13.387698 12.560107 11.556577 5.802917 3.480617 40 H 12.604440 11.153034 10.533913 4.841947 3.481945 41 H 10.143171 8.746765 8.094918 2.463339 5.634117 42 H 4.202122 2.490420 2.046795 4.746054 11.935389 43 H 4.000006 3.233961 2.078026 4.609269 11.868570 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513405 0.000000 14 C 4.249275 3.197754 1.546399 0.000000 15 C 3.984044 3.592354 2.540081 1.555157 0.000000 16 C 4.081722 3.709264 3.552287 2.553961 1.394116 17 C 4.485629 4.663094 4.678778 3.815436 2.384124 18 C 4.847798 5.426175 5.058393 4.340417 2.785649 19 C 4.741968 5.335279 4.410792 3.855618 2.433616 20 C 4.282414 4.464680 3.141439 2.575060 1.390604 21 C 5.592755 4.603355 2.497443 1.472522 2.425417 22 C 6.770790 5.501940 3.562969 2.556026 3.608962 23 C 8.786021 7.184753 5.606677 4.706807 5.825926 24 C 8.968066 7.606341 5.666947 4.772798 5.748171 25 C 10.324672 9.031851 6.987479 6.140734 7.022875 26 C 11.442097 10.006137 8.098177 7.267252 8.223389 27 C 12.700827 11.326674 9.333779 8.525222 9.418223 28 C 12.948108 11.755967 9.596198 8.809801 9.573116 29 C 11.978224 10.945864 8.685503 7.912894 8.569992 30 C 10.639237 9.576086 7.346309 6.542736 7.242263 31 C 14.317995 13.163547 10.968468 10.203217 10.926068 32 H 1.077335 3.125969 4.441443 5.199537 4.728756 33 H 3.142880 1.075933 2.840743 3.308824 3.995762 34 H 4.282108 3.495290 3.790393 2.785244 2.174722 35 H 5.598797 6.358746 6.126812 5.422442 3.867315 36 H 5.844245 5.198172 2.903765 2.187073 2.666865 37 H 9.624071 7.911684 6.513328 5.650286 6.786142 38 H 11.426910 9.846764 8.134413 7.308619 8.355196 39 H 13.573580 12.114440 10.208685 9.407721 10.344255 40 H 12.357054 11.479112 9.141004 8.408387 8.944439 41 H 9.923928 9.025081 6.717537 5.936739 6.512921 42 H 3.739528 3.331358 1.083224 2.176254 2.843718 43 H 4.119797 2.786502 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550701 4.677723 4.974498 4.273514 2.991214 22 C 4.497208 5.667523 6.084628 5.491584 4.283300 23 C 6.433441 7.632058 8.226971 7.791533 6.642429 24 C 6.547989 7.637591 8.002282 7.396740 6.291632 25 C 7.853327 8.855825 9.102851 8.433909 7.407380 26 C 8.964060 10.004490 10.345955 9.747399 8.710713 27 C 10.189022 11.167644 11.419629 10.775155 9.795613 28 C 10.430970 11.308458 11.391153 10.650535 9.754426 29 C 9.500124 10.312220 10.280147 9.467317 8.615189 30 C 8.177343 9.045249 9.079725 8.286942 7.365948 31 C 11.789931 12.620288 12.642739 11.881116 11.038009 32 H 4.729231 4.848760 5.041812 5.011854 4.815539 33 H 4.036451 5.143751 6.065116 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948715 4.855135 4.842915 3.902198 2.688039 37 H 7.290107 8.496603 9.169819 8.804044 7.668148 38 H 8.999335 10.108045 10.586688 10.078838 8.998269 39 H 11.063547 12.066934 12.379511 11.778156 10.786642 40 H 9.919665 10.634342 10.463424 9.584565 8.825388 41 H 7.519226 8.317571 8.238587 7.371698 6.491846 42 H 4.060300 5.003694 5.087464 4.185640 2.943759 43 H 4.395974 5.619329 6.096597 5.470390 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515219 2.218117 1.404084 0.000000 25 C 4.792430 3.598290 2.551852 1.467539 0.000000 26 C 6.004183 4.716137 3.012333 2.499827 1.397100 27 C 7.200495 5.971302 4.393825 3.765318 2.413226 28 C 7.394432 6.315386 5.204328 4.250430 2.783114 29 C 6.455589 5.537946 4.960783 3.745437 2.413816 30 C 5.092608 4.157580 3.789335 2.470634 1.398124 31 C 8.773062 7.727935 6.606961 5.678414 4.211123 32 H 6.503655 7.732524 9.807536 9.938760 11.272442 33 H 4.631632 5.287280 6.662887 7.261681 8.710594 34 H 3.879963 4.602658 6.243936 6.587552 7.955466 35 H 6.012227 7.084223 9.178117 8.922901 9.965447 36 H 1.080704 2.083065 4.441433 3.854082 4.912416 37 H 4.818309 3.473108 1.077488 2.232655 2.933939 38 H 6.183201 4.826876 2.704195 2.736411 2.159554 39 H 8.131419 6.855860 5.044655 4.638417 3.393148 40 H 6.937088 6.179305 5.903196 4.610612 3.394477 41 H 4.466049 3.771739 4.062185 2.659465 2.142663 42 H 2.683857 3.863079 6.046913 5.865854 7.061316 43 H 2.811377 3.521799 5.224720 5.426349 6.748061 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785012 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423543 13.663371 13.857823 12.841807 11.519261 33 H 9.571750 10.922379 11.468966 10.768538 9.397751 34 H 8.950833 10.230282 10.611990 9.794541 8.452747 35 H 11.205006 12.235122 12.155548 11.027890 9.879938 36 H 6.234443 7.305036 7.293898 6.206731 4.909730 37 H 2.874396 4.204699 5.250120 5.291923 4.306350 38 H 1.080104 2.124024 3.375485 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387705 3.864593 3.385219 2.139423 1.079656 42 H 8.256124 9.406252 9.520423 8.510169 7.224773 43 H 7.745647 8.999785 9.366550 8.566497 7.241145 31 32 33 34 35 31 C 0.000000 32 H 15.211904 0.000000 33 H 12.888578 4.154640 0.000000 34 H 11.997298 5.009410 3.572258 0.000000 35 H 13.365370 5.625236 7.019790 4.248423 0.000000 36 H 8.610298 6.655276 5.400995 4.512644 5.829790 37 H 6.580150 10.663072 7.284530 6.992188 10.106244 38 H 4.566831 12.441883 9.307505 8.857411 11.472496 39 H 2.665477 14.556794 11.644491 11.036638 13.196227 40 H 2.667042 13.167227 11.389153 10.313669 11.154592 41 H 4.582822 10.756398 8.957247 7.908371 9.025069 42 H 10.843719 4.579111 3.826537 4.525509 6.120842 43 H 10.742685 5.144391 2.779158 4.438953 7.172008 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585176 2.201494 0.000000 39 H 8.301861 4.644658 2.446030 0.000000 40 H 6.531416 6.313602 4.946140 4.292323 0.000000 41 H 4.104422 4.788723 4.288762 4.944385 2.472119 42 H 2.671296 7.015217 8.421364 10.333239 8.852916 43 H 3.371087 6.043244 7.693427 9.814075 9.103025 41 42 43 41 H 0.000000 42 H 6.493602 0.000000 43 H 6.735229 1.779717 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): 0.3356619 0.0584122 0.0556087 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 2821.9892962458 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 = 2821.9541061210 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= 0.000059 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 1689 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 2959 850. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.58D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001180 -0.000000247 -0.000000584 2 9 -0.000001737 0.000002896 0.000000628 3 9 0.000000998 -0.000000045 0.000000362 4 8 -0.000001603 0.000000064 -0.000000587 5 1 -0.000001770 0.000000711 -0.000000373 6 7 -0.000002400 -0.000000428 -0.000001124 7 7 -0.000000818 -0.000000631 -0.000000607 8 7 -0.000001229 -0.000000804 -0.000000841 9 7 0.000000640 -0.000000280 0.000000108 10 7 0.000003637 -0.000000761 0.000001055 11 6 -0.000001639 -0.000000425 -0.000000807 12 6 -0.000002204 -0.000000645 -0.000001113 13 6 -0.000000646 -0.000000956 -0.000000660 14 6 -0.000000692 -0.000000099 -0.000000267 15 6 -0.000000514 0.000000811 0.000000130 16 6 -0.000001248 0.000001479 0.000000174 17 6 -0.000001029 0.000002189 0.000000585 18 6 -0.000000132 0.000002216 0.000000944 19 6 0.000000585 0.000001382 0.000000902 20 6 0.000000394 0.000000826 0.000000478 21 6 0.000000034 -0.000000181 -0.000000088 22 6 -0.000000107 -0.000000209 -0.000000160 23 6 -0.000000680 -0.000000375 -0.000000391 24 6 0.000000328 -0.000000391 -0.000000017 25 6 0.000001054 -0.000000465 0.000000199 26 6 0.000000780 -0.000000601 0.000000025 27 6 0.000001457 -0.000000675 0.000000246 28 6 0.000002388 -0.000000623 0.000000619 29 6 0.000002639 -0.000000484 0.000000805 30 6 0.000001979 -0.000000410 0.000000583 31 6 0.000003066 -0.000000689 0.000000882 32 1 -0.000001534 -0.000000279 -0.000000718 33 1 -0.000002639 -0.000000716 -0.000001332 34 1 -0.000001932 0.000001508 -0.000000069 35 1 -0.000000034 0.000002822 0.000001245 36 1 0.000000769 -0.000000194 0.000000205 37 1 -0.000001025 -0.000000436 -0.000000569 38 1 0.000000064 -0.000000666 -0.000000286 39 1 0.000001238 -0.000000789 0.000000125 40 1 0.000003381 -0.000000437 0.000001106 41 1 0.000002178 -0.000000298 0.000000701 42 1 0.000000072 -0.000001175 -0.000000500 43 1 -0.000000888 -0.000001490 -0.000001014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003637 RMS 0.000001160 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 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= -4.09D-12 DEPred=-7.83D-12 R= 5.23D-01 Trust test= 5.23D-01 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00089 0.00346 0.00512 0.00618 0.00961 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01973 0.02088 0.02119 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02326 0.02383 0.02478 0.02504 0.02517 Eigenvalues --- 0.02724 0.02939 0.03939 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07141 0.07338 Eigenvalues --- 0.07947 0.08365 0.09125 0.11870 0.12707 Eigenvalues --- 0.14211 0.15808 0.15870 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16099 Eigenvalues --- 0.16142 0.16756 0.20178 0.21427 0.22088 Eigenvalues --- 0.22718 0.23006 0.23188 0.23739 0.23818 Eigenvalues --- 0.24025 0.24399 0.24804 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33117 0.34248 0.34730 Eigenvalues --- 0.34949 0.35365 0.35519 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38014 0.40979 Eigenvalues --- 0.41089 0.41391 0.42084 0.42497 0.42970 Eigenvalues --- 0.44026 0.45216 0.45580 0.46210 0.46382 Eigenvalues --- 0.46631 0.47178 0.47474 0.47844 0.49753 Eigenvalues --- 0.50297 0.52079 0.52447 0.52611 0.53458 Eigenvalues --- 0.53977 0.54752 0.55082 0.57035 0.57640 Eigenvalues --- 0.60902 0.67164 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-7.14652138D-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= 8.93653451D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004374 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 3.33857 0.00000 0.00000 0.00000 0.00000 3.33857 R2 3.16845 0.00000 0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 -0.00000 0.00000 0.00000 0.00000 2.54961 R4 2.60348 -0.00000 0.00000 -0.00000 -0.00000 2.60348 R5 1.82366 0.00000 0.00000 0.00000 0.00000 1.82366 R6 2.66043 -0.00000 0.00000 0.00000 0.00000 2.66043 R7 2.56481 0.00000 0.00000 -0.00000 -0.00000 2.56481 R8 2.49036 0.00000 0.00000 0.00000 0.00000 2.49036 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48893 0.00000 0.00000 0.00000 0.00000 2.48893 R11 2.53972 -0.00000 0.00000 -0.00000 -0.00000 2.53972 R12 2.71945 0.00000 0.00000 0.00000 0.00000 2.71945 R13 2.53348 0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.51833 0.00000 0.00000 -0.00000 -0.00000 2.51833 R15 2.19015 -0.00000 0.00000 -0.00000 -0.00000 2.19015 R16 2.03587 0.00000 0.00000 0.00000 0.00000 2.03587 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92227 -0.00000 0.00000 0.00000 0.00000 2.92227 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05588 -0.00000 0.00000 0.00000 0.00000 2.05588 R21 2.93882 0.00000 0.00000 0.00000 0.00000 2.93882 R22 2.78266 -0.00000 0.00000 -0.00000 -0.00000 2.78266 R23 2.63450 0.00000 0.00000 -0.00000 -0.00000 2.63450 R24 2.62786 -0.00000 0.00000 -0.00000 -0.00000 2.62786 R25 2.61310 -0.00000 0.00000 0.00000 0.00000 2.61310 R26 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R27 2.63003 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R28 2.61775 -0.00000 0.00000 -0.00000 -0.00000 2.61775 R29 2.05252 0.00000 0.00000 0.00000 0.00000 2.05252 R30 2.58171 -0.00000 0.00000 -0.00000 -0.00000 2.58171 R31 2.60113 0.00000 0.00000 -0.00000 -0.00000 2.60113 R32 2.04223 0.00000 0.00000 0.00000 0.00000 2.04223 R33 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R34 2.03616 0.00000 0.00000 0.00000 0.00000 2.03616 R35 2.77325 -0.00000 0.00000 -0.00000 -0.00000 2.77325 R36 2.64014 -0.00000 0.00000 -0.00000 -0.00000 2.64014 R37 2.64207 -0.00000 0.00000 -0.00000 -0.00000 2.64207 R38 2.61230 -0.00000 0.00000 0.00000 0.00000 2.61230 R39 2.04110 0.00000 0.00000 0.00000 0.00000 2.04110 R40 2.64058 -0.00000 0.00000 0.00000 0.00000 2.64058 R41 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R42 2.64229 -0.00000 0.00000 0.00000 0.00000 2.64229 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R45 2.04086 -0.00000 0.00000 0.00000 0.00000 2.04086 R46 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 A1 1.55281 0.00000 0.00000 -0.00000 -0.00000 1.55281 A2 1.90712 -0.00000 0.00000 -0.00000 -0.00000 1.90712 A3 1.78887 0.00000 0.00000 0.00000 0.00000 1.78887 A4 1.78510 -0.00000 0.00000 -0.00000 -0.00000 1.78510 A5 1.91589 0.00000 0.00000 0.00000 0.00000 1.91589 A6 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A7 2.25339 -0.00000 0.00000 -0.00000 -0.00000 2.25339 A8 1.95723 0.00000 0.00000 -0.00000 -0.00000 1.95723 A9 2.01034 0.00000 0.00000 0.00000 0.00000 2.01034 A10 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A11 2.12192 0.00000 0.00000 0.00000 0.00000 2.12192 A12 1.92446 -0.00000 0.00000 -0.00000 -0.00000 1.92446 A13 2.21970 0.00000 0.00000 0.00000 0.00000 2.21970 A14 2.13902 0.00000 0.00000 -0.00000 -0.00000 2.13902 A15 1.92989 -0.00000 0.00000 0.00000 0.00000 1.92989 A16 1.87877 0.00000 0.00000 -0.00000 -0.00000 1.87877 A17 1.91740 -0.00000 0.00000 -0.00000 -0.00000 1.91740 A18 1.92798 0.00000 0.00000 -0.00000 -0.00000 1.92798 A19 1.88826 0.00000 0.00000 0.00000 0.00000 1.88826 A20 1.92181 0.00000 0.00000 0.00000 0.00000 1.92181 A21 1.83125 -0.00000 0.00000 0.00000 0.00000 1.83125 A22 1.95281 0.00000 0.00000 0.00000 0.00000 1.95281 A23 1.95658 0.00000 0.00000 -0.00000 -0.00000 1.95658 A24 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A25 1.94803 -0.00000 0.00000 -0.00000 -0.00000 1.94803 A26 1.85764 0.00000 0.00000 0.00000 0.00000 1.85764 A27 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A28 2.12566 -0.00000 0.00000 -0.00000 -0.00000 2.12566 A29 2.06198 0.00000 0.00000 -0.00000 -0.00000 2.06198 A30 2.06487 -0.00000 0.00000 0.00000 0.00000 2.06487 A31 2.13967 0.00000 0.00000 -0.00000 -0.00000 2.13967 A32 2.07712 0.00000 0.00000 -0.00000 -0.00000 2.07712 A33 2.06157 0.00000 0.00000 -0.00000 -0.00000 2.06157 A34 2.08879 -0.00000 0.00000 -0.00000 -0.00000 2.08879 A35 2.13195 -0.00000 0.00000 0.00000 0.00000 2.13195 A36 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A37 2.05453 0.00000 0.00000 0.00000 0.00000 2.05453 A38 2.14004 0.00000 0.00000 0.00000 0.00000 2.14004 A39 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 A40 2.03362 -0.00000 0.00000 0.00000 0.00000 2.03362 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.16342 -0.00000 0.00000 -0.00000 -0.00000 2.16342 A43 2.22609 0.00000 0.00000 0.00000 0.00000 2.22609 A44 2.04278 -0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01429 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2.09488 A64 2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A65 2.09150 -0.00000 0.00000 -0.00000 -0.00000 2.09150 A66 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A67 2.08761 -0.00000 0.00000 -0.00000 -0.00000 2.08761 A68 2.09416 -0.00000 0.00000 0.00000 0.00000 2.09416 A69 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A70 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A71 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A72 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A73 3.14200 -0.00000 0.00000 0.00000 0.00000 3.14200 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00594 -0.00000 0.00000 -0.00000 -0.00000 -0.00594 D2 3.08046 -0.00000 0.00000 -0.00000 -0.00000 3.08046 D3 0.00231 0.00000 0.00000 -0.00000 -0.00000 0.00231 D4 3.13793 0.00000 0.00000 -0.00001 -0.00001 3.13792 D5 -2.84932 0.00000 0.00000 0.00000 0.00000 -2.84931 D6 -0.76889 -0.00000 0.00000 0.00000 0.00000 -0.76889 D7 1.31659 0.00000 0.00000 0.00000 0.00000 1.31659 D8 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D9 3.13666 -0.00000 0.00000 -0.00000 -0.00000 3.13666 D10 -0.01124 -0.00000 0.00000 -0.00000 -0.00000 -0.01124 D11 3.13337 -0.00000 0.00000 -0.00000 -0.00000 3.13337 D12 -0.01275 0.00000 0.00000 0.00000 0.00000 -0.01275 D13 -3.04142 0.00000 0.00000 -0.00000 -0.00000 -3.04142 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00595 D15 -3.12773 0.00000 0.00000 0.00000 0.00000 -3.12773 D16 0.01588 0.00000 0.00000 0.00000 0.00000 0.01589 D17 -3.12856 -0.00000 0.00000 0.00000 0.00000 -3.12856 D18 3.03232 0.00000 0.00000 0.00000 0.00000 3.03233 D19 -0.11212 0.00000 0.00000 0.00000 0.00000 -0.11212 D20 1.76021 0.00000 0.00000 0.00000 0.00000 1.76021 D21 -0.34729 0.00000 0.00000 0.00000 0.00000 -0.34728 D22 -2.43999 0.00000 0.00000 0.00000 0.00000 -2.43999 D23 -1.24429 0.00000 0.00000 0.00000 0.00000 -1.24429 D24 2.93140 0.00000 0.00000 0.00000 0.00000 2.93140 D25 0.83869 0.00000 0.00000 0.00000 0.00000 0.83870 D26 0.00804 0.00000 0.00000 0.00000 0.00000 0.00804 D27 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D45 0.10710 0.00000 0.00000 0.00000 0.00000 0.10711 D46 -3.02571 0.00000 0.00000 0.00000 0.00000 -3.02570 D47 -1.94156 0.00000 0.00000 0.00000 0.00000 -1.94156 D48 1.20882 0.00000 0.00000 0.00000 0.00000 1.20882 D49 2.24751 0.00000 0.00000 0.00000 0.00000 2.24751 D50 -0.88530 0.00000 0.00000 0.00000 0.00000 -0.88530 D51 -3.08673 0.00000 0.00000 0.00000 0.00000 -3.08673 D52 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D53 -0.02846 -0.00000 0.00000 -0.00000 -0.00000 -0.02846 D54 3.05321 -0.00000 0.00000 -0.00000 -0.00000 3.05321 D55 0.03888 -0.00000 0.00000 -0.00000 -0.00000 0.03888 D56 3.13427 -0.00000 0.00000 -0.00000 -0.00000 3.13427 D57 -3.01772 -0.00000 0.00000 -0.00000 -0.00000 -3.01772 D58 0.07767 0.00000 0.00000 -0.00000 -0.00000 0.07767 D59 3.13592 -0.00000 0.00000 -0.00000 -0.00000 3.13592 D60 -0.05089 -0.00000 0.00000 0.00000 0.00000 -0.05089 D61 0.05206 0.00000 0.00000 0.00000 0.00000 0.05206 D62 -3.13475 0.00000 0.00000 0.00000 0.00000 -3.13475 D63 -3.10158 0.00000 0.00000 0.00000 0.00000 -3.10158 D64 0.08206 0.00000 0.00000 -0.00000 -0.00000 0.08206 D65 0.08592 0.00000 0.00000 -0.00000 -0.00000 0.08592 D66 -3.01363 -0.00000 0.00000 -0.00000 -0.00000 -3.01363 D67 -0.03782 0.00000 0.00000 0.00000 0.00000 -0.03782 D68 3.05958 0.00000 0.00000 0.00000 0.00000 3.05958 D69 3.05048 0.00000 0.00000 0.00000 0.00000 3.05048 D70 -0.04363 -0.00000 0.00000 0.00000 0.00000 -0.04363 D71 0.08518 0.00000 0.00000 -0.00000 -0.00000 0.08517 D72 -3.11610 -0.00000 0.00000 -0.00001 -0.00001 -3.11610 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01683 0.00000 0.00000 -0.00000 -0.00000 0.01683 D75 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D76 3.13365 0.00000 0.00000 -0.00000 -0.00000 3.13365 D77 -3.13333 -0.00000 0.00000 0.00001 0.00001 -3.13332 D78 -0.00142 0.00000 0.00000 0.00001 0.00001 -0.00141 D79 -3.08876 0.00000 0.00000 0.00007 0.00007 -3.08869 D80 0.05388 0.00000 0.00000 0.00007 0.00007 0.05395 D81 0.06306 0.00000 0.00000 0.00007 0.00007 0.06314 D82 -3.07747 0.00000 0.00000 0.00007 0.00007 -3.07740 D83 -3.13849 -0.00000 0.00000 -0.00000 -0.00000 -3.13849 D84 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D85 0.00205 -0.00000 0.00000 0.00000 0.00000 0.00205 D86 -3.13504 0.00000 0.00000 0.00001 0.00001 -3.13503 D87 3.13865 -0.00000 0.00000 0.00000 0.00000 3.13865 D88 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D89 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D90 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D91 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13655 -0.00000 0.00000 -0.00001 -0.00001 3.13654 D94 -0.00379 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D97 3.13939 -0.00000 0.00000 -0.00000 -0.00000 3.13939 D98 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D106 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000270 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-9.953991D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232973 5.345029 7.761929 2 9 0 -0.190501 7.364974 1.404109 3 9 0 2.984929 10.101590 4.850510 4 8 0 2.750442 5.900376 5.089306 5 1 0 1.807502 5.708608 5.015872 6 7 0 4.881588 6.221698 1.538584 7 7 0 4.823732 8.230819 2.567281 8 7 0 4.701905 7.230217 3.467407 9 7 0 1.897485 7.717779 8.766771 10 7 0 -0.126111 9.166916 15.928875 11 6 0 4.932433 7.573710 1.431016 12 6 0 4.726893 6.044471 2.835259 13 6 0 4.432863 7.515258 4.852071 14 6 0 2.936206 7.293471 5.171723 15 6 0 2.054725 8.057735 4.143421 16 6 0 1.276309 7.346442 3.231452 17 6 0 0.556286 8.057458 2.289040 18 6 0 0.540340 9.448901 2.264290 19 6 0 1.343774 10.158572 3.141662 20 6 0 2.091779 9.443504 4.033641 21 6 0 2.580962 7.822246 6.499323 22 6 0 2.227442 7.106036 7.620354 23 6 0 1.797217 5.503446 9.373217 24 6 0 1.660094 6.849270 9.749258 25 6 0 1.279787 7.324117 11.084756 26 6 0 1.086497 6.437883 12.147356 27 6 0 0.724830 6.907750 13.396102 28 6 0 0.552452 8.280024 13.595323 29 6 0 0.745380 9.175289 12.538743 30 6 0 1.106479 8.695441 11.294959 31 6 0 0.178053 8.769360 14.883572 32 1 0 5.059823 8.087022 0.492436 33 1 0 4.632974 5.108142 3.356890 34 1 0 1.257843 6.267797 3.199751 35 1 0 -0.142530 9.934042 1.572883 36 1 0 2.587619 8.896363 6.618275 37 1 0 1.651068 4.629206 9.985855 38 1 0 1.220142 5.374664 12.011981 39 1 0 0.576820 6.220016 14.215292 40 1 0 0.611273 10.235027 12.697878 41 1 0 1.257268 9.376953 10.471273 42 1 0 4.710498 8.546185 5.035056 43 1 0 5.017459 6.852197 5.486248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097554 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802507 4.447516 4.551040 0.965040 0.000000 6 N 6.820098 5.201082 5.442402 4.153632 4.669561 7 N 6.482606 5.219692 3.477660 4.011248 4.631931 8 N 5.300233 5.311403 3.620188 2.864829 3.618094 9 N 2.598499 7.661132 4.711920 4.189777 4.256067 10 N 9.320467 14.636256 11.544798 11.680801 11.610013 11 C 7.234263 5.127255 4.677167 4.576486 5.108326 12 C 5.566052 5.288921 4.853441 3.001309 3.659334 13 C 4.244606 5.769448 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407841 1.951935 15 C 4.525941 3.608988 2.354272 2.456200 2.518072 16 C 5.044411 2.343300 3.623751 2.777733 2.479682 17 C 6.334119 1.349196 4.078959 4.160386 3.810282 18 C 7.066173 2.369977 3.618088 5.045523 4.813179 19 C 6.731102 3.630053 2.369978 4.889199 4.850761 20 C 5.542343 4.055062 1.377704 3.755267 3.872343 21 C 2.802119 5.818188 2.842038 2.389656 2.695613 22 C 1.766697 6.674968 4.149598 2.851902 2.985377 23 C 1.676672 8.421579 6.558084 4.406595 4.362184 24 C 2.557422 8.563420 6.027479 4.878976 4.871117 25 C 3.983281 9.791749 7.034749 6.335241 6.302357 26 C 4.662693 10.858526 8.382765 7.271430 7.204842 27 C 6.038253 12.035563 9.398713 8.609342 8.534540 28 C 6.742910 12.248061 9.257797 9.101989 9.044021 29 C 6.300934 11.319594 8.061175 8.380897 8.351022 30 C 4.997654 10.063857 6.858335 7.001795 6.988529 31 C 8.164958 13.557436 10.503129 10.525013 10.459197 32 H 8.267717 5.377583 5.230342 5.589802 6.057716 33 H 5.022000 5.672086 5.466395 2.678214 3.331077 34 H 4.755612 2.554570 4.517278 2.435830 1.978159 35 H 8.062651 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103329 2.176102 3.367520 3.652130 37 H 2.407667 9.193593 7.622200 5.176937 5.088252 38 H 4.369169 10.884769 8.760420 7.109262 7.028659 39 H 6.719698 12.885113 10.419441 9.386715 9.295453 40 H 7.134815 11.680294 8.199588 9.014189 8.996257 41 H 4.954690 9.399870 5.924768 6.578884 6.597038 42 H 4.880713 6.212796 2.330436 3.293185 4.059507 43 H 3.899184 6.636991 3.885086 2.490561 3.439895 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961772 6.874577 6.015459 0.000000 10 N 15.518758 14.279686 13.503656 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781471 14.308882 13 C 3.585227 2.425917 1.439071 4.668408 12.091642 14 C 4.258276 3.350298 2.454870 3.766078 11.340366 15 C 4.259973 3.190858 2.854705 4.638497 12.036746 16 C 4.138706 3.715838 3.435679 5.582428 12.903700 17 C 4.758302 4.280019 4.388511 6.623835 13.701886 18 C 5.457832 4.463516 4.867101 6.864466 13.683734 19 C 5.530368 4.019484 4.467484 6.156778 12.909561 20 C 4.938460 3.329322 3.468720 5.041666 12.103394 21 C 5.697681 4.545096 3.747187 2.370522 9.902164 22 C 6.694361 5.791322 4.835841 1.340661 8.877949 23 C 8.450486 7.932157 6.804230 2.298064 7.752216 24 C 8.842343 7.968568 6.989949 1.332645 6.837374 25 C 10.262441 9.269792 8.351270 2.430962 5.370098 26 C 11.269228 10.438361 9.436127 3.704618 4.818498 27 C 12.583722 11.653964 10.700472 4.843756 3.498982 28 C 12.974710 11.826410 10.995214 5.043823 2.586985 29 C 12.117567 10.814576 10.085957 4.204695 3.500366 30 C 10.749777 9.497695 8.737536 2.823695 4.818168 31 C 14.377153 13.174346 12.375905 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865740 16.320041 33 H 2.146638 3.226606 2.126069 6.599994 14.041985 34 H 3.986619 4.119349 3.586008 5.788203 13.128246 35 H 6.246955 5.343553 5.862461 7.799071 14.376483 36 H 6.182183 4.674794 4.144178 2.545855 9.701794 37 H 9.183064 8.835873 7.652648 3.329589 7.685615 38 H 11.127250 10.504562 9.411455 4.059602 5.615661 39 H 13.387680 12.560086 11.556551 5.802916 3.480617 40 H 12.604454 11.153056 10.533933 4.841951 3.481944 41 H 10.143188 8.746792 8.094945 2.463344 5.634118 42 H 4.202122 2.490420 2.046795 4.746050 11.935384 43 H 4.000006 3.233960 2.078026 4.609262 11.868559 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249277 3.197754 1.546400 0.000000 15 C 3.984047 3.592354 2.540080 1.555157 0.000000 16 C 4.081723 3.709262 3.552287 2.553961 1.394116 17 C 4.485630 4.663093 4.678778 3.815436 2.384124 18 C 4.847801 5.426175 5.058392 4.340417 2.785649 19 C 4.741972 5.335279 4.410791 3.855618 2.433616 20 C 4.282418 4.464681 3.141439 2.575060 1.390604 21 C 5.592756 4.603354 2.497442 1.472522 2.425418 22 C 6.770790 5.501937 3.562967 2.556026 3.608964 23 C 8.786019 7.184748 5.606672 4.706807 5.825930 24 C 8.968064 7.606336 5.666941 4.772798 5.748176 25 C 10.324671 9.031846 6.987473 6.140734 7.022881 26 C 11.442084 10.006119 8.098153 7.267249 8.223403 27 C 12.700816 11.326658 9.333758 8.525220 9.418237 28 C 12.948108 11.755962 9.596192 8.809801 9.573123 29 C 11.978234 10.945871 8.685515 7.912897 8.569991 30 C 10.639248 9.576094 7.346324 6.542739 7.242260 31 C 14.317995 13.163542 10.968463 10.203218 10.926076 32 H 1.077335 3.125969 4.441443 5.199539 4.728760 33 H 3.142880 1.075933 2.840743 3.308822 3.995760 34 H 4.282108 3.495288 3.790393 2.785244 2.174722 35 H 5.598799 6.358745 6.126811 5.422442 3.867315 36 H 5.844247 5.198172 2.903765 2.187073 2.666866 37 H 9.624070 7.911681 6.513325 5.650287 6.786146 38 H 11.426886 9.846734 8.134373 7.308612 8.355215 39 H 13.573562 12.114416 10.208654 9.407717 10.344274 40 H 12.357072 11.479127 9.141027 8.408393 8.944433 41 H 9.923949 9.025101 6.717569 5.936746 6.512908 42 H 3.739528 3.331359 1.083224 2.176254 2.843717 43 H 4.119796 2.786503 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550703 4.677725 4.974500 4.273516 2.991215 22 C 4.497212 5.667528 6.084633 5.491587 4.283302 23 C 6.433449 7.632067 8.226980 7.791539 6.642432 24 C 6.547997 7.637601 8.002292 7.396746 6.291636 25 C 7.853337 8.855838 9.102863 8.433918 7.407386 26 C 8.964087 10.004526 10.345990 9.747422 8.710725 27 C 10.189048 11.167679 11.419664 10.775179 9.795626 28 C 10.430982 11.308474 11.391169 10.650547 9.754434 29 C 9.500118 10.312212 10.280141 9.467315 8.615190 30 C 8.177334 9.045237 9.079714 8.286937 7.365946 31 C 11.789944 12.620305 12.642757 11.881131 11.038017 32 H 4.729233 4.848763 5.041816 5.011859 4.815544 33 H 4.036449 5.143749 6.065115 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892157 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948716 4.855136 4.842916 3.902199 2.688040 37 H 7.290115 8.496612 9.169828 8.804049 7.668151 38 H 8.999375 10.108099 10.586738 10.078870 8.998285 39 H 11.063583 12.066984 12.379559 11.778188 10.786659 40 H 9.919649 10.634319 10.463403 9.584554 8.825385 41 H 7.519199 8.317534 8.238552 7.371676 6.491837 42 H 4.060299 5.003692 5.087462 4.185638 2.943757 43 H 4.395974 5.619329 6.096596 5.470389 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792431 3.598290 2.551850 1.467538 0.000000 26 C 6.004179 4.716135 3.012332 2.499826 1.397100 27 C 7.200493 5.971300 4.393824 3.765317 2.413226 28 C 7.394433 6.315386 5.204325 4.250429 2.783114 29 C 6.455594 5.537948 4.960780 3.745437 2.413816 30 C 5.092612 4.157582 3.789332 2.470633 1.398124 31 C 8.773063 7.727935 6.606958 5.678413 4.211122 32 H 6.503656 7.732524 9.807535 9.938760 11.272442 33 H 4.631630 5.287276 6.662880 7.261674 8.710587 34 H 3.879965 4.602662 6.243944 6.587561 7.955476 35 H 6.012229 7.084229 9.178127 8.922913 9.965462 36 H 1.080704 2.083065 4.441432 3.854081 4.912416 37 H 4.818310 3.473109 1.077488 2.232654 2.933935 38 H 6.183194 4.826871 2.704195 2.736409 2.159553 39 H 8.131415 6.855858 5.044654 4.638416 3.393148 40 H 6.937095 6.179308 5.903193 4.610612 3.394477 41 H 4.466057 3.771743 4.062182 2.659465 2.142663 42 H 2.683857 3.863076 6.046909 5.865849 7.061310 43 H 2.811375 3.521794 5.224712 5.426339 6.748051 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423532 13.663362 13.857825 12.841817 11.519272 33 H 9.571730 10.922360 11.468958 10.768542 9.397756 34 H 8.950862 10.230309 10.612001 9.794535 8.452737 35 H 11.205049 12.235165 12.155568 11.027882 9.879925 36 H 6.234439 7.305033 7.293900 6.206738 4.909737 37 H 2.874394 4.204696 5.250113 5.291916 4.306344 38 H 1.080104 2.124025 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256097 9.406227 9.520418 8.510186 7.224792 43 H 7.745610 8.999752 9.366540 8.566510 7.241163 31 32 33 34 35 31 C 0.000000 32 H 15.211906 0.000000 33 H 12.888570 4.154640 0.000000 34 H 11.997310 5.009410 3.572254 0.000000 35 H 13.365392 5.625240 7.019789 4.248423 0.000000 36 H 8.610300 6.655279 5.400993 4.512645 5.829792 37 H 6.580143 10.663072 7.284525 6.992196 10.106254 38 H 4.566832 12.441863 9.307472 8.857454 11.472557 39 H 2.665477 14.556779 11.644464 11.036676 13.196286 40 H 2.667042 13.167245 11.389165 10.313651 11.154565 41 H 4.582822 10.756418 8.957264 7.908343 9.025028 42 H 10.843714 4.579111 3.826538 4.525508 6.120839 43 H 10.742675 5.144391 2.779159 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585166 2.201497 0.000000 39 H 8.301856 4.644656 2.446031 0.000000 40 H 6.531427 6.313594 4.946141 4.292323 0.000000 41 H 4.104436 4.788717 4.288762 4.944385 2.472119 42 H 2.671296 7.015215 8.421318 10.333203 8.852948 43 H 3.371086 6.043239 7.693367 9.814027 9.103056 41 42 43 41 H 0.000000 42 H 6.493645 0.000000 43 H 6.735272 1.779717 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): 0.3356622 0.0584122 0.0556086 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 2821.9890534659 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 = 2821.9538633441 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= -0.000066 0.000037 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1111. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3435 1156. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1760. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2483 1703. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.72D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001232 -0.000000269 -0.000000569 2 9 -0.000001744 0.000002884 0.000000625 3 9 0.000001060 0.000000008 0.000000412 4 8 -0.000001638 0.000000083 -0.000000592 5 1 -0.000001759 0.000000689 -0.000000354 6 7 -0.000002489 -0.000000418 -0.000001130 7 7 -0.000000870 -0.000000653 -0.000000617 8 7 -0.000001233 -0.000000767 -0.000000806 9 7 0.000000600 -0.000000302 0.000000115 10 7 0.000003632 -0.000000760 0.000001052 11 6 -0.000001551 -0.000000435 -0.000000805 12 6 -0.000002149 -0.000000647 -0.000001143 13 6 -0.000000642 -0.000000957 -0.000000693 14 6 -0.000000698 -0.000000035 -0.000000333 15 6 -0.000000482 0.000000699 0.000000168 16 6 -0.000001195 0.000001496 0.000000222 17 6 -0.000001045 0.000002184 0.000000578 18 6 -0.000000157 0.000002189 0.000000918 19 6 0.000000553 0.000001565 0.000000847 20 6 0.000000337 0.000000687 0.000000488 21 6 0.000000030 -0.000000154 -0.000000034 22 6 -0.000000105 -0.000000226 -0.000000115 23 6 -0.000000584 -0.000000373 -0.000000435 24 6 0.000000364 -0.000000367 -0.000000063 25 6 0.000001022 -0.000000467 0.000000181 26 6 0.000000768 -0.000000606 0.000000022 27 6 0.000001421 -0.000000699 0.000000248 28 6 0.000002382 -0.000000617 0.000000653 29 6 0.000002679 -0.000000472 0.000000797 30 6 0.000001995 -0.000000406 0.000000577 31 6 0.000003078 -0.000000698 0.000000874 32 1 -0.000001542 -0.000000279 -0.000000713 33 1 -0.000002629 -0.000000713 -0.000001332 34 1 -0.000001927 0.000001506 -0.000000063 35 1 -0.000000025 0.000002812 0.000001257 36 1 0.000000752 -0.000000211 0.000000199 37 1 -0.000001019 -0.000000428 -0.000000608 38 1 0.000000027 -0.000000646 -0.000000264 39 1 0.000001225 -0.000000788 0.000000116 40 1 0.000003397 -0.000000430 0.000001110 41 1 0.000002200 -0.000000299 0.000000715 42 1 0.000000079 -0.000001188 -0.000000501 43 1 -0.000000890 -0.000001495 -0.000001005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003632 RMS 0.000001161 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 0.000000020 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= -3.18D-12 DEPred=-9.95D-12 R= 3.20D-01 Trust test= 3.20D-01 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00089 0.00346 0.00512 0.00618 0.00961 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01973 0.02088 0.02119 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02326 0.02383 0.02478 0.02504 0.02517 Eigenvalues --- 0.02724 0.02939 0.03939 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07141 0.07338 Eigenvalues --- 0.07947 0.08365 0.09125 0.11870 0.12707 Eigenvalues --- 0.14211 0.15808 0.15870 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16099 Eigenvalues --- 0.16142 0.16756 0.20178 0.21427 0.22088 Eigenvalues --- 0.22718 0.23006 0.23188 0.23739 0.23818 Eigenvalues --- 0.24025 0.24399 0.24804 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33117 0.34248 0.34730 Eigenvalues --- 0.34949 0.35365 0.35519 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38014 0.40979 Eigenvalues --- 0.41089 0.41391 0.42084 0.42497 0.42970 Eigenvalues --- 0.44026 0.45216 0.45580 0.46210 0.46382 Eigenvalues --- 0.46631 0.47178 0.47474 0.47844 0.49753 Eigenvalues --- 0.50297 0.52079 0.52447 0.52611 0.53458 Eigenvalues --- 0.53977 0.54752 0.55082 0.57035 0.57640 Eigenvalues --- 0.60902 0.67164 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-9.08003455D-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: 0.47044 0.52956 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002316 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 3.33857 -0.00000 -0.00000 0.00000 -0.00000 3.33857 R2 3.16845 -0.00000 0.00000 -0.00000 0.00000 3.16845 R3 2.54961 0.00000 -0.00000 -0.00000 -0.00000 2.54961 R4 2.60348 0.00000 0.00000 -0.00000 0.00000 2.60348 R5 1.82366 -0.00000 -0.00000 0.00000 -0.00000 1.82366 R6 2.66043 0.00000 -0.00000 -0.00000 -0.00000 2.66043 R7 2.56481 -0.00000 0.00000 -0.00000 0.00000 2.56481 R8 2.49036 -0.00000 -0.00000 -0.00000 -0.00000 2.49036 R9 2.55377 -0.00000 -0.00000 0.00000 -0.00000 2.55377 R10 2.48893 -0.00000 -0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 0.00000 0.00000 0.00000 0.00000 2.53972 R12 2.71945 -0.00000 -0.00000 0.00000 -0.00000 2.71945 R13 2.53348 -0.00000 -0.00000 0.00000 -0.00000 2.53348 R14 2.51833 -0.00000 0.00000 -0.00000 0.00000 2.51833 R15 2.19015 -0.00000 0.00000 -0.00000 0.00000 2.19015 R16 2.03587 -0.00000 -0.00000 -0.00000 -0.00000 2.03587 R17 2.03322 -0.00000 0.00000 -0.00000 0.00000 2.03322 R18 2.92227 0.00000 -0.00000 0.00000 -0.00000 2.92227 R19 2.04700 -0.00000 -0.00000 0.00000 -0.00000 2.04700 R20 2.05588 0.00000 -0.00000 0.00000 -0.00000 2.05588 R21 2.93882 -0.00000 -0.00000 0.00000 -0.00000 2.93882 R22 2.78266 0.00000 0.00000 0.00000 0.00000 2.78266 R23 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R24 2.62786 0.00000 0.00000 0.00000 0.00000 2.62786 R25 2.61310 0.00000 -0.00000 -0.00000 -0.00000 2.61310 R26 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R27 2.63003 0.00000 0.00000 0.00000 0.00000 2.63003 R28 2.61775 0.00000 0.00000 0.00000 0.00000 2.61775 R29 2.05252 -0.00000 -0.00000 0.00000 -0.00000 2.05252 R30 2.58171 0.00000 0.00000 0.00000 0.00000 2.58171 R31 2.60113 -0.00000 0.00000 0.00000 0.00000 2.60113 R32 2.04223 -0.00000 -0.00000 0.00000 0.00000 2.04223 R33 2.65333 0.00000 0.00000 -0.00000 0.00000 2.65333 R34 2.03616 -0.00000 -0.00000 -0.00000 -0.00000 2.03616 R35 2.77325 0.00000 0.00000 -0.00000 0.00000 2.77325 R36 2.64014 0.00000 0.00000 -0.00000 0.00000 2.64014 R37 2.64207 0.00000 0.00000 -0.00000 0.00000 2.64207 R38 2.61230 0.00000 -0.00000 0.00000 -0.00000 2.61230 R39 2.04110 -0.00000 -0.00000 -0.00000 -0.00000 2.04110 R40 2.64058 0.00000 -0.00000 0.00000 -0.00000 2.64058 R41 2.04052 -0.00000 -0.00000 0.00000 -0.00000 2.04052 R42 2.64229 0.00000 -0.00000 0.00000 0.00000 2.64229 R43 2.69855 0.00000 -0.00000 0.00000 -0.00000 2.69855 R44 2.61004 0.00000 -0.00000 0.00000 -0.00000 2.61004 R45 2.04086 0.00000 -0.00000 0.00000 -0.00000 2.04086 R46 2.04025 -0.00000 -0.00000 -0.00000 -0.00000 2.04025 A1 1.55281 -0.00000 0.00000 -0.00000 0.00000 1.55281 A2 1.90712 0.00000 0.00000 -0.00000 0.00000 1.90712 A3 1.78887 -0.00000 -0.00000 0.00000 -0.00000 1.78887 A4 1.78510 0.00000 0.00000 -0.00000 0.00000 1.78510 A5 1.91589 -0.00000 -0.00000 0.00000 -0.00000 1.91589 A6 2.10724 -0.00000 -0.00000 0.00000 -0.00000 2.10724 A7 2.25339 0.00000 0.00000 0.00000 0.00000 2.25339 A8 1.95723 -0.00000 0.00000 0.00000 0.00000 1.95723 A9 2.01034 -0.00000 -0.00000 0.00000 -0.00000 2.01034 A10 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 -0.00000 -0.00000 -0.00000 -0.00000 2.12192 A12 1.92446 0.00000 0.00000 -0.00000 0.00000 1.92446 A13 2.21970 -0.00000 -0.00000 0.00000 -0.00000 2.21970 A14 2.13902 -0.00000 0.00000 -0.00000 0.00000 2.13902 A15 1.92989 0.00000 -0.00000 -0.00000 -0.00000 1.92989 A16 1.87877 -0.00000 0.00000 0.00000 0.00000 1.87877 A17 1.91740 0.00000 0.00000 0.00000 0.00000 1.91740 A18 1.92798 -0.00000 0.00000 -0.00000 0.00000 1.92798 A19 1.88826 -0.00000 -0.00000 0.00000 -0.00000 1.88826 A20 1.92181 -0.00000 -0.00000 0.00000 -0.00000 1.92181 A21 1.83125 0.00000 -0.00000 0.00000 -0.00000 1.83125 A22 1.95281 -0.00000 -0.00000 0.00000 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0.00000 2.10828 A60 2.07166 -0.00000 -0.00000 -0.00000 -0.00000 2.07165 A61 2.08848 0.00000 0.00000 -0.00000 0.00000 2.08848 A62 2.09983 -0.00000 -0.00000 0.00000 -0.00000 2.09983 A63 2.09488 -0.00000 0.00000 -0.00000 0.00000 2.09488 A64 2.09907 -0.00000 -0.00000 -0.00000 -0.00000 2.09907 A65 2.09150 0.00000 0.00000 0.00000 0.00000 2.09150 A66 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A67 2.08761 -0.00000 0.00000 -0.00000 0.00000 2.08761 A68 2.09416 0.00000 -0.00000 -0.00000 -0.00000 2.09416 A69 2.10141 -0.00000 -0.00000 0.00000 0.00000 2.10141 A70 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A71 2.07958 -0.00000 -0.00000 0.00000 -0.00000 2.07958 A72 2.09930 -0.00000 -0.00000 -0.00000 -0.00000 2.09930 A73 3.14200 0.00000 -0.00000 0.00000 -0.00000 3.14200 A74 3.14126 -0.00000 -0.00000 -0.00000 -0.00000 3.14126 D1 -0.00594 0.00000 0.00000 -0.00000 0.00000 -0.00594 D2 3.08046 0.00000 0.00000 -0.00000 0.00000 3.08046 D3 0.00231 -0.00000 0.00000 0.00000 0.00000 0.00231 D4 3.13792 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0.00000 0.00000 0.00000 0.07767 D59 3.13592 0.00000 0.00000 0.00000 0.00000 3.13592 D60 -0.05089 0.00000 -0.00000 0.00000 -0.00000 -0.05089 D61 0.05206 -0.00000 -0.00000 0.00000 -0.00000 0.05206 D62 -3.13475 -0.00000 -0.00000 0.00000 -0.00000 -3.13475 D63 -3.10158 -0.00000 -0.00000 -0.00000 -0.00000 -3.10158 D64 0.08206 -0.00000 0.00000 -0.00000 0.00000 0.08206 D65 0.08592 -0.00000 0.00000 -0.00000 0.00000 0.08592 D66 -3.01363 0.00000 0.00000 -0.00000 0.00000 -3.01363 D67 -0.03782 -0.00000 -0.00000 0.00000 -0.00000 -0.03782 D68 3.05958 -0.00000 -0.00000 0.00000 -0.00000 3.05958 D69 3.05048 0.00000 -0.00000 0.00000 -0.00000 3.05048 D70 -0.04363 0.00000 -0.00000 -0.00000 -0.00000 -0.04363 D71 0.08517 -0.00000 0.00000 -0.00000 0.00000 0.08518 D72 -3.11610 0.00000 0.00000 -0.00000 0.00000 -3.11610 D73 -3.06508 -0.00000 0.00000 -0.00000 0.00000 -3.06508 D74 0.01683 -0.00000 0.00000 -0.00000 0.00000 0.01683 D75 0.00174 -0.00000 -0.00000 -0.00000 -0.00000 0.00174 D76 3.13365 -0.00000 0.00000 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0.00000 -0.00000 0.00000 -0.00380 D95 -0.00096 0.00000 0.00000 -0.00000 0.00000 -0.00096 D96 3.14090 0.00000 -0.00000 -0.00000 -0.00000 3.14090 D97 3.13939 0.00000 0.00000 -0.00000 0.00000 3.13939 D98 -0.00194 0.00000 0.00000 -0.00000 0.00000 -0.00193 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D103 0.00035 -0.00000 -0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 0.00000 -0.00000 0.00000 -0.00000 3.14051 D105 -3.14053 -0.00000 -0.00000 -0.00000 -0.00000 -3.14053 D106 -0.00037 0.00000 -0.00000 0.00000 -0.00000 -0.00037 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=-9.077028D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232988 5.345030 7.761932 2 9 0 -0.190507 7.364957 1.404118 3 9 0 2.984921 10.101591 4.850508 4 8 0 2.750453 5.900376 5.089308 5 1 0 1.807514 5.708604 5.015877 6 7 0 4.881589 6.221706 1.538580 7 7 0 4.823725 8.230828 2.567277 8 7 0 4.701906 7.230225 3.467404 9 7 0 1.897488 7.717778 8.766771 10 7 0 -0.126121 9.166919 15.928871 11 6 0 4.932426 7.573718 1.431011 12 6 0 4.726899 6.044479 2.835256 13 6 0 4.432866 7.515266 4.852069 14 6 0 2.936210 7.293472 5.171724 15 6 0 2.054724 8.057731 4.143423 16 6 0 1.276309 7.346433 3.231457 17 6 0 0.556280 8.057445 2.289046 18 6 0 0.540327 9.448888 2.264294 19 6 0 1.343761 10.158564 3.141664 20 6 0 2.091771 9.443500 4.033641 21 6 0 2.580967 7.822247 6.499323 22 6 0 2.227450 7.106035 7.620355 23 6 0 1.797229 5.503446 9.373219 24 6 0 1.660100 6.849269 9.749259 25 6 0 1.279789 7.324117 11.084756 26 6 0 1.086457 6.437881 12.147346 27 6 0 0.724787 6.907748 13.396091 28 6 0 0.552448 8.280026 13.595321 29 6 0 0.745418 9.175293 12.538751 30 6 0 1.106519 8.695444 11.294968 31 6 0 0.178045 8.769363 14.883568 32 1 0 5.059810 8.087032 0.492431 33 1 0 4.632986 5.108150 3.356888 34 1 0 1.257847 6.267788 3.199757 35 1 0 -0.142547 9.934025 1.572890 36 1 0 2.587619 8.896363 6.618275 37 1 0 1.651087 4.629205 9.985857 38 1 0 1.220070 5.374658 12.011964 39 1 0 0.576745 6.220012 14.215273 40 1 0 0.611340 10.235034 12.697892 41 1 0 1.257340 9.376959 10.471289 42 1 0 4.710497 8.546193 5.035052 43 1 0 5.017467 6.852207 5.486244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097551 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802505 4.447515 4.551040 0.965040 0.000000 6 N 6.820099 5.201082 5.442400 4.153633 4.669561 7 N 6.482607 5.219692 3.477657 4.011247 4.631931 8 N 5.300235 5.311403 3.620187 2.864829 3.618095 9 N 2.598499 7.661127 4.711920 4.189777 4.256064 10 N 9.320468 14.636245 11.544796 11.680800 11.610010 11 C 7.234264 5.127255 4.677165 4.576486 5.108326 12 C 5.566054 5.288922 4.853440 3.001309 3.659335 13 C 4.244608 5.769448 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407840 1.951935 15 C 4.525940 3.608988 2.354272 2.456200 2.518072 16 C 5.044409 2.343300 3.623751 2.777732 2.479681 17 C 6.334116 1.349196 4.078959 4.160386 3.810282 18 C 7.066171 2.369977 3.618088 5.045523 4.813179 19 C 6.731100 3.630053 2.369978 4.889199 4.850761 20 C 5.542342 4.055062 1.377705 3.755267 3.872343 21 C 2.802119 5.818187 2.842038 2.389656 2.695613 22 C 1.766696 6.674965 4.149599 2.851902 2.985376 23 C 1.676672 8.421573 6.558084 4.406595 4.362182 24 C 2.557422 8.563413 6.027479 4.878976 4.871114 25 C 3.983282 9.791741 7.034749 6.335241 6.302354 26 C 4.662694 10.858502 8.382767 7.271430 7.204833 27 C 6.038254 12.035540 9.398714 8.609341 8.534532 28 C 6.742911 12.248051 9.257796 9.101989 9.044018 29 C 6.300935 11.319599 8.061172 8.380897 8.351025 30 C 4.997655 10.063865 6.858331 7.001795 6.988533 31 C 8.164959 13.557425 10.503128 10.525013 10.459194 32 H 8.267717 5.377583 5.230339 5.589801 6.057715 33 H 5.022003 5.672087 5.466395 2.678215 3.331079 34 H 4.755609 2.554570 4.517278 2.435830 1.978158 35 H 8.062648 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103329 2.176103 3.367520 3.652130 37 H 2.407666 9.193588 7.622200 5.176936 5.088249 38 H 4.369171 10.884733 8.760425 7.109262 7.028644 39 H 6.719699 12.885080 10.419443 9.386715 9.295441 40 H 7.134815 11.680310 8.199582 9.014190 8.996264 41 H 4.954690 9.399894 5.924762 6.578885 6.597048 42 H 4.880714 6.212797 2.330436 3.293185 4.059507 43 H 3.899187 6.636991 3.885086 2.490561 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961773 6.874577 6.015460 0.000000 10 N 15.518759 14.279686 13.503658 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781472 14.308885 13 C 3.585227 2.425917 1.439071 4.668410 12.091645 14 C 4.258276 3.350297 2.454870 3.766078 11.340365 15 C 4.259972 3.190857 2.854705 4.638495 12.036742 16 C 4.138706 3.715838 3.435679 5.582425 12.903693 17 C 4.758302 4.280018 4.388512 6.623831 13.701876 18 C 5.457831 4.463515 4.867101 6.864461 13.683724 19 C 5.530367 4.019482 4.467484 6.156775 12.909553 20 C 4.938458 3.329320 3.468720 5.041665 12.103389 21 C 5.697680 4.545095 3.747187 2.370522 9.902163 22 C 6.694362 5.791321 4.835842 1.340661 8.877948 23 C 8.450487 7.932158 6.804232 2.298064 7.752218 24 C 8.842345 7.968569 6.989951 1.332645 6.837375 25 C 10.262443 9.269793 8.351273 2.430962 5.370098 26 C 11.269236 10.438370 9.436137 3.704618 4.818498 27 C 12.583728 11.653971 10.700481 4.843757 3.498982 28 C 12.974711 11.826410 10.995216 5.043823 2.586985 29 C 12.117563 10.814569 10.085952 4.204693 3.500366 30 C 10.749773 9.497688 8.737530 2.823693 4.818168 31 C 14.377155 13.174346 12.375907 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865739 16.320040 33 H 2.146638 3.226606 2.126069 6.599996 14.041989 34 H 3.986620 4.119349 3.586009 5.788200 13.128239 35 H 6.246954 5.343552 5.862461 7.799066 14.376471 36 H 6.182183 4.674793 4.144178 2.545855 9.701793 37 H 9.183065 8.835873 7.652649 3.329590 7.685618 38 H 11.127263 10.504578 9.411473 4.059604 5.615660 39 H 13.387690 12.560097 11.556565 5.802917 3.480617 40 H 12.604446 11.153044 10.533922 4.841949 3.481945 41 H 10.143179 8.746778 8.094931 2.463341 5.634118 42 H 4.202122 2.490420 2.046795 4.746052 11.935386 43 H 4.000006 3.233961 2.078026 4.609266 11.868565 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249276 3.197754 1.546399 0.000000 15 C 3.984046 3.592354 2.540080 1.555157 0.000000 16 C 4.081722 3.709263 3.552287 2.553961 1.394116 17 C 4.485629 4.663093 4.678778 3.815436 2.384124 18 C 4.847799 5.426175 5.058392 4.340417 2.785649 19 C 4.741970 5.335279 4.410792 3.855618 2.433616 20 C 4.282416 4.464680 3.141439 2.575060 1.390604 21 C 5.592755 4.603355 2.497442 1.472522 2.425417 22 C 6.770790 5.501938 3.562968 2.556026 3.608963 23 C 8.786020 7.184751 5.606675 4.706807 5.825928 24 C 8.968065 7.606338 5.666944 4.772798 5.748173 25 C 10.324672 9.031849 6.987476 6.140734 7.022878 26 C 11.442091 10.006129 8.098166 7.267251 8.223396 27 C 12.700822 11.326667 9.333769 8.525221 9.418230 28 C 12.948108 11.755965 9.596195 8.809801 9.573119 29 C 11.978229 10.945867 8.685508 7.912895 8.569991 30 C 10.639242 9.576090 7.346316 6.542738 7.242262 31 C 14.317995 13.163544 10.968466 10.203218 10.926072 32 H 1.077335 3.125969 4.441443 5.199538 4.728758 33 H 3.142880 1.075933 2.840743 3.308823 3.995761 34 H 4.282108 3.495289 3.790393 2.785244 2.174722 35 H 5.598798 6.358745 6.126812 5.422442 3.867315 36 H 5.844246 5.198172 2.903765 2.187073 2.666865 37 H 9.624071 7.911683 6.513327 5.650287 6.786144 38 H 11.426899 9.846750 8.134394 7.308616 8.355205 39 H 13.573571 12.114429 10.208671 9.407719 10.344264 40 H 12.357062 11.479119 9.141015 8.408390 8.944436 41 H 9.923938 9.025091 6.717552 5.936743 6.512915 42 H 3.739528 3.331358 1.083224 2.176254 2.843717 43 H 4.119797 2.786502 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550702 4.677724 4.974499 4.273515 2.991215 22 C 4.497210 5.667526 6.084631 5.491585 4.283301 23 C 6.433445 7.632062 8.226975 7.791536 6.642430 24 C 6.547993 7.637596 8.002287 7.396743 6.291634 25 C 7.853332 8.855831 9.102857 8.433913 7.407383 26 C 8.964073 10.004507 10.345972 9.747410 8.710719 27 C 10.189034 11.167660 11.419646 10.775166 9.795619 28 C 10.430976 11.308466 11.391161 10.650541 9.754430 29 C 9.500121 10.312216 10.280145 9.467316 8.615190 30 C 8.177339 9.045243 9.079720 8.286939 7.365947 31 C 11.789937 12.620296 12.642748 11.881123 11.038013 32 H 4.729232 4.848761 5.041814 5.011857 4.815541 33 H 4.036450 5.143750 6.065116 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948716 4.855135 4.842916 3.902199 2.688039 37 H 7.290111 8.496607 9.169823 8.804046 7.668149 38 H 8.999354 10.108071 10.586711 10.078853 8.998276 39 H 11.063564 12.066958 12.379534 11.778171 10.786650 40 H 9.919658 10.634331 10.463414 9.584560 8.825387 41 H 7.519213 8.317553 8.238570 7.371687 6.491842 42 H 4.060299 5.003693 5.087463 4.185639 2.943758 43 H 4.395974 5.619329 6.096596 5.470390 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792430 3.598290 2.551851 1.467538 0.000000 26 C 6.004181 4.716136 3.012332 2.499826 1.397100 27 C 7.200494 5.971301 4.393825 3.765318 2.413226 28 C 7.394432 6.315386 5.204327 4.250429 2.783114 29 C 6.455591 5.537947 4.960782 3.745437 2.413816 30 C 5.092610 4.157581 3.789334 2.470634 1.398124 31 C 8.773062 7.727935 6.606960 5.678414 4.211122 32 H 6.503655 7.732524 9.807536 9.938760 11.272442 33 H 4.631631 5.287278 6.662884 7.261677 8.710591 34 H 3.879964 4.602660 6.243940 6.587556 7.955471 35 H 6.012228 7.084226 9.178121 8.922907 9.965454 36 H 1.080704 2.083065 4.441432 3.854082 4.912416 37 H 4.818310 3.473108 1.077488 2.232654 2.933937 38 H 6.183198 4.826874 2.704195 2.736410 2.159553 39 H 8.131417 6.855859 5.044654 4.638417 3.393148 40 H 6.937091 6.179306 5.903195 4.610612 3.394477 41 H 4.466053 3.771741 4.062184 2.659465 2.142663 42 H 2.683857 3.863078 6.046911 5.865852 7.061313 43 H 2.811376 3.521797 5.224716 5.426344 6.748056 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423538 13.663366 13.857824 12.841812 11.519266 33 H 9.571740 10.922371 11.468962 10.768540 9.397753 34 H 8.950847 10.230295 10.611995 9.794538 8.452742 35 H 11.205026 12.235143 12.155558 11.027886 9.879932 36 H 6.234441 7.305034 7.293899 6.206734 4.909734 37 H 2.874395 4.204698 5.250117 5.291920 4.306347 38 H 1.080104 2.124024 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256111 9.406240 9.520421 8.510177 7.224782 43 H 7.745630 8.999770 9.366545 8.566503 7.241153 31 32 33 34 35 31 C 0.000000 32 H 15.211905 0.000000 33 H 12.888574 4.154640 0.000000 34 H 11.997304 5.009410 3.572256 0.000000 35 H 13.365380 5.625238 7.019790 4.248423 0.000000 36 H 8.610299 6.655277 5.400994 4.512645 5.829791 37 H 6.580147 10.663072 7.284528 6.992192 10.106249 38 H 4.566832 12.441874 9.307490 8.857432 11.472525 39 H 2.665477 14.556787 11.644478 11.036656 13.196255 40 H 2.667042 13.167236 11.389159 10.313660 11.154579 41 H 4.582822 10.756407 8.957255 7.908357 9.025050 42 H 10.843716 4.579111 3.826537 4.525509 6.120840 43 H 10.742680 5.144391 2.779158 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585171 2.201495 0.000000 39 H 8.301859 4.644657 2.446030 0.000000 40 H 6.531422 6.313598 4.946141 4.292323 0.000000 41 H 4.104428 4.788720 4.288762 4.944385 2.472119 42 H 2.671296 7.015216 8.421343 10.333222 8.852931 43 H 3.371087 6.043241 7.693399 9.814053 9.103040 41 42 43 41 H 0.000000 42 H 6.493622 0.000000 43 H 6.735250 1.779717 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): 0.3356620 0.0584122 0.0556087 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 2821.9891811058 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 = 2821.9539909825 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= 0.000035 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2657. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3116 487. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2657. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2483 1703. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.48D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001203 -0.000000258 -0.000000588 2 9 -0.000001741 0.000002891 0.000000626 3 9 0.000001006 -0.000000038 0.000000366 4 8 -0.000001621 0.000000069 -0.000000590 5 1 -0.000001762 0.000000704 -0.000000363 6 7 -0.000002440 -0.000000429 -0.000001125 7 7 -0.000000843 -0.000000636 -0.000000614 8 7 -0.000001229 -0.000000791 -0.000000824 9 7 0.000000624 -0.000000287 0.000000111 10 7 0.000003632 -0.000000756 0.000001068 11 6 -0.000001598 -0.000000425 -0.000000805 12 6 -0.000002182 -0.000000648 -0.000001128 13 6 -0.000000642 -0.000000955 -0.000000672 14 6 -0.000000693 -0.000000081 -0.000000292 15 6 -0.000000505 0.000000791 0.000000138 16 6 -0.000001229 0.000001486 0.000000191 17 6 -0.000001036 0.000002174 0.000000584 18 6 -0.000000141 0.000002212 0.000000933 19 6 0.000000589 0.000001439 0.000000898 20 6 0.000000381 0.000000788 0.000000492 21 6 0.000000033 -0.000000164 -0.000000061 22 6 -0.000000104 -0.000000215 -0.000000148 23 6 -0.000000639 -0.000000372 -0.000000404 24 6 0.000000343 -0.000000382 -0.000000030 25 6 0.000001040 -0.000000468 0.000000189 26 6 0.000000776 -0.000000603 0.000000032 27 6 0.000001442 -0.000000662 0.000000252 28 6 0.000002382 -0.000000611 0.000000645 29 6 0.000002649 -0.000000494 0.000000820 30 6 0.000001979 -0.000000402 0.000000590 31 6 0.000003086 -0.000000713 0.000000827 32 1 -0.000001537 -0.000000279 -0.000000716 33 1 -0.000002634 -0.000000712 -0.000001333 34 1 -0.000001929 0.000001505 -0.000000066 35 1 -0.000000035 0.000002820 0.000001245 36 1 0.000000761 -0.000000202 0.000000201 37 1 -0.000001023 -0.000000436 -0.000000585 38 1 0.000000051 -0.000000659 -0.000000277 39 1 0.000001237 -0.000000788 0.000000118 40 1 0.000003386 -0.000000439 0.000001103 41 1 0.000002185 -0.000000298 0.000000703 42 1 0.000000075 -0.000001181 -0.000000501 43 1 -0.000000890 -0.000001491 -0.000001012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003632 RMS 0.000001160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000035 RMS 0.000000007 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= 9.55D-12 DEPred=-9.08D-12 R=-1.05D+00 Trust test=-1.05D+00 RLast= 7.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00089 0.00346 0.00512 0.00618 0.00961 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01973 0.02088 0.02119 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02326 0.02383 0.02478 0.02504 0.02517 Eigenvalues --- 0.02724 0.02939 0.03939 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07141 0.07338 Eigenvalues --- 0.07947 0.08365 0.09125 0.11870 0.12707 Eigenvalues --- 0.14211 0.15808 0.15870 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16099 Eigenvalues --- 0.16142 0.16756 0.20178 0.21427 0.22088 Eigenvalues --- 0.22718 0.23006 0.23188 0.23739 0.23818 Eigenvalues --- 0.24025 0.24399 0.24804 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33117 0.34248 0.34730 Eigenvalues --- 0.34949 0.35365 0.35519 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38014 0.40979 Eigenvalues --- 0.41089 0.41391 0.42084 0.42497 0.42970 Eigenvalues --- 0.44026 0.45216 0.45580 0.46210 0.46382 Eigenvalues --- 0.46631 0.47178 0.47474 0.47844 0.49753 Eigenvalues --- 0.50297 0.52079 0.52447 0.52611 0.53458 Eigenvalues --- 0.53977 0.54752 0.55082 0.57035 0.57640 Eigenvalues --- 0.60902 0.67164 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-1.06493475D-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= 8.93653451D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001621 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 3.33857 0.00000 0.00000 0.00000 0.00000 3.33857 R2 3.16845 0.00000 0.00000 0.00000 0.00000 3.16845 R3 2.54961 0.00000 0.00000 0.00000 0.00000 2.54961 R4 2.60348 -0.00000 0.00000 -0.00000 -0.00000 2.60348 R5 1.82366 -0.00000 0.00000 0.00000 0.00000 1.82366 R6 2.66043 0.00000 0.00000 0.00000 0.00000 2.66043 R7 2.56481 0.00000 0.00000 -0.00000 -0.00000 2.56481 R8 2.49036 -0.00000 0.00000 0.00000 0.00000 2.49036 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48893 0.00000 0.00000 0.00000 0.00000 2.48893 R11 2.53972 0.00000 0.00000 -0.00000 -0.00000 2.53972 R12 2.71945 0.00000 0.00000 0.00000 0.00000 2.71945 R13 2.53348 0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.51833 0.00000 0.00000 -0.00000 -0.00000 2.51833 R15 2.19015 0.00000 0.00000 0.00000 0.00000 2.19015 R16 2.03587 0.00000 0.00000 0.00000 0.00000 2.03587 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92227 -0.00000 0.00000 0.00000 0.00000 2.92227 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05588 -0.00000 0.00000 0.00000 0.00000 2.05588 R21 2.93882 0.00000 0.00000 0.00000 0.00000 2.93882 R22 2.78266 0.00000 0.00000 -0.00000 -0.00000 2.78266 R23 2.63450 0.00000 0.00000 -0.00000 -0.00000 2.63450 R24 2.62786 -0.00000 0.00000 -0.00000 -0.00000 2.62786 R25 2.61310 -0.00000 0.00000 0.00000 0.00000 2.61310 R26 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R27 2.63003 0.00000 0.00000 -0.00000 -0.00000 2.63003 R28 2.61775 0.00000 0.00000 0.00000 0.00000 2.61775 R29 2.05252 0.00000 0.00000 0.00000 0.00000 2.05252 R30 2.58171 -0.00000 0.00000 -0.00000 -0.00000 2.58171 R31 2.60113 -0.00000 0.00000 -0.00000 -0.00000 2.60113 R32 2.04223 -0.00000 0.00000 -0.00000 -0.00000 2.04223 R33 2.65333 0.00000 0.00000 -0.00000 -0.00000 2.65333 R34 2.03616 0.00000 0.00000 0.00000 0.00000 2.03616 R35 2.77325 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2.25339 A8 1.95723 0.00000 0.00000 -0.00000 -0.00000 1.95723 A9 2.01034 0.00000 0.00000 0.00000 0.00000 2.01034 A10 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A11 2.12192 0.00000 0.00000 -0.00000 -0.00000 2.12192 A12 1.92446 0.00000 0.00000 -0.00000 -0.00000 1.92446 A13 2.21970 0.00000 0.00000 0.00000 0.00000 2.21970 A14 2.13902 -0.00000 0.00000 -0.00000 -0.00000 2.13902 A15 1.92989 -0.00000 0.00000 0.00000 0.00000 1.92989 A16 1.87877 0.00000 0.00000 -0.00000 -0.00000 1.87877 A17 1.91740 -0.00000 0.00000 0.00000 0.00000 1.91740 A18 1.92798 0.00000 0.00000 -0.00000 -0.00000 1.92798 A19 1.88826 -0.00000 0.00000 0.00000 0.00000 1.88826 A20 1.92181 0.00000 0.00000 0.00000 0.00000 1.92181 A21 1.83125 -0.00000 0.00000 0.00000 0.00000 1.83125 A22 1.95281 0.00000 0.00000 0.00000 0.00000 1.95281 A23 1.95658 -0.00000 0.00000 -0.00000 -0.00000 1.95658 A24 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A25 1.94803 0.00000 0.00000 -0.00000 -0.00000 1.94803 A26 1.85764 -0.00000 0.00000 0.00000 0.00000 1.85764 A27 2.09242 0.00000 0.00000 -0.00000 -0.00000 2.09242 A28 2.12566 -0.00000 0.00000 -0.00000 -0.00000 2.12566 A29 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 A30 2.06487 -0.00000 0.00000 0.00000 0.00000 2.06487 A31 2.13967 0.00000 0.00000 -0.00000 -0.00000 2.13967 A32 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A33 2.06157 0.00000 0.00000 0.00000 0.00000 2.06157 A34 2.08879 0.00000 0.00000 0.00000 0.00000 2.08879 A35 2.13195 -0.00000 0.00000 -0.00000 -0.00000 2.13195 A36 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A37 2.05453 0.00000 0.00000 0.00000 0.00000 2.05453 A38 2.14004 0.00000 0.00000 0.00000 0.00000 2.14004 A39 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 A40 2.03362 -0.00000 0.00000 0.00000 0.00000 2.03362 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.16342 -0.00000 0.00000 -0.00000 -0.00000 2.16342 A43 2.22609 -0.00000 0.00000 -0.00000 -0.00000 2.22609 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01429 0.00000 0.00000 -0.00000 -0.00000 2.01429 A46 1.96825 -0.00000 0.00000 0.00000 0.00000 1.96825 A47 2.19335 -0.00000 0.00000 -0.00000 -0.00000 2.19335 A48 2.12024 0.00000 0.00000 -0.00000 -0.00000 2.12024 A49 1.95338 -0.00000 0.00000 -0.00000 -0.00000 1.95338 A50 2.10018 -0.00000 0.00000 0.00000 0.00000 2.10018 A51 2.22961 0.00000 0.00000 -0.00000 -0.00000 2.22961 A52 1.99306 -0.00000 0.00000 0.00000 0.00000 1.99306 A53 2.10157 0.00000 0.00000 0.00000 0.00000 2.10157 A54 2.18851 -0.00000 0.00000 -0.00000 -0.00000 2.18851 A55 2.12087 0.00000 0.00000 -0.00000 -0.00000 2.12087 A56 2.07865 0.00000 0.00000 0.00000 0.00000 2.07865 A57 2.08366 -0.00000 0.00000 0.00000 0.00000 2.08366 A58 2.10324 -0.00000 0.00000 -0.00000 -0.00000 2.10324 A59 2.10828 0.00000 0.00000 -0.00000 -0.00000 2.10828 A60 2.07165 0.00000 0.00000 0.00000 0.00000 2.07166 A61 2.08848 0.00000 0.00000 -0.00000 -0.00000 2.08848 A62 2.09983 -0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09488 0.00000 0.00000 -0.00000 -0.00000 2.09488 A64 2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A65 2.09150 -0.00000 0.00000 -0.00000 -0.00000 2.09150 A66 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A67 2.08761 0.00000 0.00000 -0.00000 -0.00000 2.08761 A68 2.09416 0.00000 0.00000 0.00000 0.00000 2.09416 A69 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A70 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A71 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A73 3.14200 -0.00000 0.00000 0.00000 0.00000 3.14200 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00594 -0.00000 0.00000 -0.00000 -0.00000 -0.00594 D2 3.08046 -0.00000 0.00000 -0.00000 -0.00000 3.08046 D3 0.00231 0.00000 0.00000 -0.00000 -0.00000 0.00231 D4 3.13792 0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.84931 0.00000 0.00000 -0.00000 -0.00000 -2.84931 D6 -0.76889 -0.00000 0.00000 -0.00000 -0.00000 -0.76889 D7 1.31659 0.00000 0.00000 0.00000 0.00000 1.31659 D8 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D9 3.13666 -0.00000 0.00000 -0.00000 -0.00000 3.13666 D10 -0.01124 -0.00000 0.00000 -0.00000 -0.00000 -0.01124 D11 3.13337 -0.00000 0.00000 -0.00000 -0.00000 3.13337 D12 -0.01275 -0.00000 0.00000 0.00000 0.00000 -0.01275 D13 -3.04142 -0.00000 0.00000 -0.00000 -0.00000 -3.04142 D14 0.00595 0.00000 0.00000 -0.00000 -0.00000 0.00595 D15 -3.12773 0.00000 0.00000 0.00000 0.00000 -3.12773 D16 0.01589 0.00000 0.00000 -0.00000 -0.00000 0.01589 D17 -3.12856 0.00000 0.00000 0.00000 0.00000 -3.12856 D18 3.03232 0.00000 0.00000 0.00000 0.00000 3.03233 D19 -0.11212 0.00000 0.00000 0.00000 0.00000 -0.11212 D20 1.76021 0.00000 0.00000 0.00000 0.00000 1.76021 D21 -0.34729 0.00000 0.00000 0.00000 0.00000 -0.34728 D22 -2.43999 -0.00000 0.00000 0.00000 0.00000 -2.43999 D23 -1.24429 0.00000 0.00000 0.00000 0.00000 -1.24429 D24 2.93140 0.00000 0.00000 0.00000 0.00000 2.93140 D25 0.83869 -0.00000 0.00000 0.00000 0.00000 0.83870 D26 0.00804 0.00000 0.00000 0.00000 0.00000 0.00804 D27 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D45 0.10710 0.00000 0.00000 0.00000 0.00000 0.10710 D46 -3.02570 0.00000 0.00000 0.00000 0.00000 -3.02570 D47 -1.94156 0.00000 0.00000 0.00000 0.00000 -1.94156 D48 1.20882 0.00000 0.00000 0.00000 0.00000 1.20882 D49 2.24751 0.00000 0.00000 0.00000 0.00000 2.24751 D50 -0.88530 0.00000 0.00000 0.00000 0.00000 -0.88530 D51 -3.08673 0.00000 0.00000 0.00000 0.00000 -3.08673 D52 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D53 -0.02846 0.00000 0.00000 -0.00000 -0.00000 -0.02846 D54 3.05321 -0.00000 0.00000 -0.00000 -0.00000 3.05321 D55 0.03888 -0.00000 0.00000 -0.00000 -0.00000 0.03888 D56 3.13427 -0.00000 0.00000 -0.00000 -0.00000 3.13427 D57 -3.01772 0.00000 0.00000 -0.00000 -0.00000 -3.01772 D58 0.07767 -0.00000 0.00000 -0.00000 -0.00000 0.07767 D59 3.13592 -0.00000 0.00000 -0.00000 -0.00000 3.13592 D60 -0.05089 0.00000 0.00000 0.00000 0.00000 -0.05089 D61 0.05206 0.00000 0.00000 0.00000 0.00000 0.05206 D62 -3.13475 0.00000 0.00000 0.00000 0.00000 -3.13475 D63 -3.10158 -0.00000 0.00000 -0.00000 -0.00000 -3.10158 D64 0.08206 -0.00000 0.00000 -0.00000 -0.00000 0.08206 D65 0.08592 -0.00000 0.00000 -0.00000 -0.00000 0.08592 D66 -3.01363 -0.00000 0.00000 -0.00000 -0.00000 -3.01363 D67 -0.03782 0.00000 0.00000 0.00000 0.00000 -0.03782 D68 3.05958 0.00000 0.00000 0.00000 0.00000 3.05958 D69 3.05048 -0.00000 0.00000 0.00000 0.00000 3.05048 D70 -0.04363 0.00000 0.00000 0.00000 0.00000 -0.04363 D71 0.08518 0.00000 0.00000 -0.00000 -0.00000 0.08518 D72 -3.11610 0.00000 0.00000 -0.00000 -0.00000 -3.11610 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01683 0.00000 0.00000 -0.00000 -0.00000 0.01683 D75 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00174 D76 3.13365 -0.00000 0.00000 -0.00000 -0.00000 3.13365 D77 -3.13333 0.00000 0.00000 0.00000 0.00000 -3.13332 D78 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D79 -3.08873 0.00000 0.00000 0.00003 0.00003 -3.08871 D80 0.05392 0.00000 0.00000 0.00003 0.00003 0.05394 D81 0.06310 0.00000 0.00000 0.00003 0.00003 0.06312 D82 -3.07744 0.00000 0.00000 0.00003 0.00003 -3.07741 D83 -3.13849 -0.00000 0.00000 -0.00000 -0.00000 -3.13849 D84 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D85 0.00205 -0.00000 0.00000 0.00000 0.00000 0.00205 D86 -3.13503 0.00000 0.00000 0.00000 0.00000 -3.13503 D87 3.13865 -0.00000 0.00000 0.00000 0.00000 3.13865 D88 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D89 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D90 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D91 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D94 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D97 3.13939 -0.00000 0.00000 -0.00000 -0.00000 3.13939 D98 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D106 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.362969D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232978 5.345029 7.761930 2 9 0 -0.190503 7.364969 1.404112 3 9 0 2.984927 10.101590 4.850509 4 8 0 2.750445 5.900376 5.089307 5 1 0 1.807505 5.708607 5.015874 6 7 0 4.881588 6.221700 1.538583 7 7 0 4.823730 8.230821 2.567280 8 7 0 4.701905 7.230219 3.467406 9 7 0 1.897486 7.717778 8.766771 10 7 0 -0.126114 9.166917 15.928874 11 6 0 4.932431 7.573712 1.431014 12 6 0 4.726894 6.044473 2.835258 13 6 0 4.432864 7.515260 4.852071 14 6 0 2.936207 7.293471 5.171724 15 6 0 2.054725 8.057734 4.143422 16 6 0 1.276309 7.346439 3.231453 17 6 0 0.556285 8.057455 2.289042 18 6 0 0.540336 9.448897 2.264291 19 6 0 1.343770 10.158570 3.141663 20 6 0 2.091777 9.443503 4.033641 21 6 0 2.580963 7.822246 6.499323 22 6 0 2.227445 7.106036 7.620355 23 6 0 1.797221 5.503446 9.373218 24 6 0 1.660096 6.849270 9.749258 25 6 0 1.279788 7.324117 11.084756 26 6 0 1.086485 6.437883 12.147353 27 6 0 0.724817 6.907750 13.396099 28 6 0 0.552451 8.280025 13.595322 29 6 0 0.745391 9.175290 12.538746 30 6 0 1.106491 8.695442 11.294962 31 6 0 0.178050 8.769361 14.883571 32 1 0 5.059819 8.087025 0.492434 33 1 0 4.632977 5.108144 3.356889 34 1 0 1.257844 6.267794 3.199753 35 1 0 -0.142535 9.934037 1.572885 36 1 0 2.587619 8.896363 6.618275 37 1 0 1.651075 4.629206 9.985856 38 1 0 1.220121 5.374662 12.011976 39 1 0 0.576797 6.220015 14.215287 40 1 0 0.611293 10.235029 12.697882 41 1 0 1.257290 9.376955 10.471277 42 1 0 4.710498 8.546187 5.035055 43 1 0 5.017461 6.852200 5.486247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097554 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802506 4.447516 4.551040 0.965040 0.000000 6 N 6.820098 5.201082 5.442401 4.153633 4.669561 7 N 6.482606 5.219692 3.477659 4.011248 4.631931 8 N 5.300234 5.311403 3.620188 2.864829 3.618095 9 N 2.598499 7.661131 4.711920 4.189777 4.256066 10 N 9.320468 14.636252 11.544797 11.680800 11.610011 11 C 7.234263 5.127255 4.677166 4.576486 5.108326 12 C 5.566052 5.288921 4.853441 3.001309 3.659334 13 C 4.244606 5.769448 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407840 1.951935 15 C 4.525941 3.608988 2.354272 2.456200 2.518072 16 C 5.044411 2.343300 3.623751 2.777732 2.479682 17 C 6.334118 1.349196 4.078959 4.160386 3.810282 18 C 7.066173 2.369977 3.618088 5.045523 4.813179 19 C 6.731102 3.630053 2.369978 4.889199 4.850761 20 C 5.542343 4.055062 1.377704 3.755267 3.872343 21 C 2.802119 5.818187 2.842038 2.389656 2.695613 22 C 1.766697 6.674968 4.149598 2.851902 2.985377 23 C 1.676672 8.421578 6.558084 4.406595 4.362183 24 C 2.557422 8.563418 6.027479 4.878976 4.871115 25 C 3.983282 9.791747 7.034749 6.335241 6.302356 26 C 4.662694 10.858519 8.382766 7.271430 7.204839 27 C 6.038253 12.035556 9.398713 8.609342 8.534537 28 C 6.742910 12.248058 9.257796 9.101989 9.044019 29 C 6.300935 11.319595 8.061174 8.380897 8.351022 30 C 4.997654 10.063860 6.858334 7.001795 6.988530 31 C 8.164958 13.557432 10.503128 10.525013 10.459196 32 H 8.267717 5.377583 5.230341 5.589802 6.057716 33 H 5.022001 5.672086 5.466395 2.678214 3.331078 34 H 4.755611 2.554570 4.517278 2.435830 1.978159 35 H 8.062651 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103329 2.176102 3.367520 3.652130 37 H 2.407667 9.193592 7.622200 5.176937 5.088251 38 H 4.369170 10.884758 8.760422 7.109262 7.028654 39 H 6.719698 12.885103 10.419441 9.386715 9.295449 40 H 7.134815 11.680299 8.199586 9.014189 8.996259 41 H 4.954690 9.399877 5.924766 6.578884 6.597040 42 H 4.880713 6.212796 2.330436 3.293185 4.059507 43 H 3.899185 6.636991 3.885086 2.490561 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961772 6.874577 6.015459 0.000000 10 N 15.518758 14.279686 13.503657 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781471 14.308883 13 C 3.585227 2.425917 1.439071 4.668408 12.091643 14 C 4.258276 3.350298 2.454870 3.766078 11.340366 15 C 4.259972 3.190858 2.854705 4.638496 12.036744 16 C 4.138706 3.715838 3.435679 5.582427 12.903698 17 C 4.758302 4.280019 4.388511 6.623834 13.701883 18 C 5.457831 4.463515 4.867101 6.864464 13.683731 19 C 5.530367 4.019483 4.467484 6.156777 12.909559 20 C 4.938459 3.329321 3.468720 5.041666 12.103392 21 C 5.697680 4.545096 3.747187 2.370522 9.902163 22 C 6.694361 5.791321 4.835841 1.340661 8.877948 23 C 8.450486 7.932158 6.804230 2.298064 7.752217 24 C 8.842344 7.968568 6.989949 1.332645 6.837374 25 C 10.262442 9.269792 8.351271 2.430962 5.370098 26 C 11.269231 10.438364 9.436130 3.704618 4.818498 27 C 12.583724 11.653966 10.700475 4.843756 3.498982 28 C 12.974710 11.826410 10.995215 5.043823 2.586985 29 C 12.117566 10.814573 10.085956 4.204694 3.500366 30 C 10.749776 9.497693 8.737534 2.823694 4.818168 31 C 14.377154 13.174346 12.375905 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865740 16.320041 33 H 2.146638 3.226606 2.126069 6.599994 14.041987 34 H 3.986619 4.119349 3.586008 5.788202 13.128243 35 H 6.246954 5.343552 5.862460 7.799069 14.376479 36 H 6.182183 4.674794 4.144179 2.545855 9.701793 37 H 9.183064 8.835872 7.652648 3.329589 7.685616 38 H 11.127254 10.504567 9.411460 4.059603 5.615660 39 H 13.387683 12.560089 11.556555 5.802916 3.480617 40 H 12.604451 11.153053 10.533930 4.841950 3.481944 41 H 10.143185 8.746788 8.094940 2.463343 5.634117 42 H 4.202122 2.490420 2.046795 4.746051 11.935385 43 H 4.000006 3.233960 2.078026 4.609263 11.868561 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249276 3.197754 1.546399 0.000000 15 C 3.984046 3.592354 2.540080 1.555157 0.000000 16 C 4.081723 3.709262 3.552287 2.553961 1.394116 17 C 4.485630 4.663092 4.678778 3.815436 2.384124 18 C 4.847800 5.426175 5.058392 4.340417 2.785649 19 C 4.741971 5.335279 4.410791 3.855618 2.433616 20 C 4.282417 4.464681 3.141439 2.575060 1.390604 21 C 5.592756 4.603354 2.497442 1.472522 2.425417 22 C 6.770790 5.501937 3.562967 2.556026 3.608964 23 C 8.786019 7.184749 5.606673 4.706807 5.825930 24 C 8.968064 7.606336 5.666942 4.772798 5.748175 25 C 10.324671 9.031847 6.987474 6.140734 7.022880 26 C 11.442086 10.006122 8.098157 7.267250 8.223401 27 C 12.700818 11.326661 9.333762 8.525220 9.418235 28 C 12.948108 11.755963 9.596193 8.809801 9.573122 29 C 11.978232 10.945869 8.685513 7.912896 8.569991 30 C 10.639246 9.576093 7.346321 6.542739 7.242261 31 C 14.317995 13.163542 10.968464 10.203218 10.926075 32 H 1.077335 3.125969 4.441443 5.199539 4.728759 33 H 3.142880 1.075933 2.840743 3.308823 3.995760 34 H 4.282108 3.495288 3.790393 2.785244 2.174722 35 H 5.598798 6.358745 6.126811 5.422442 3.867315 36 H 5.844247 5.198172 2.903765 2.187073 2.666865 37 H 9.624070 7.911681 6.513326 5.650287 6.786145 38 H 11.426890 9.846739 8.134379 7.308614 8.355213 39 H 13.573565 12.114420 10.208659 9.407718 10.344271 40 H 12.357069 11.479124 9.141024 8.408392 8.944434 41 H 9.923946 9.025098 6.717564 5.936745 6.512910 42 H 3.739528 3.331359 1.083224 2.176254 2.843717 43 H 4.119796 2.786503 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550702 4.677725 4.974500 4.273516 2.991215 22 C 4.497211 5.667527 6.084632 5.491587 4.283302 23 C 6.433448 7.632066 8.226979 7.791538 6.642431 24 C 6.547996 7.637600 8.002291 7.396746 6.291635 25 C 7.853336 8.855836 9.102861 8.433917 7.407385 26 C 8.964083 10.004520 10.345985 9.747419 8.710723 27 C 10.189044 11.167674 11.419659 10.775175 9.795624 28 C 10.430980 11.308471 11.391167 10.650545 9.754433 29 C 9.500119 10.312213 10.280142 9.467316 8.615190 30 C 8.177336 9.045239 9.079716 8.286937 7.365946 31 C 11.789942 12.620302 12.642754 11.881128 11.038016 32 H 4.729232 4.848762 5.041815 5.011858 4.815543 33 H 4.036449 5.143749 6.065115 6.030920 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948716 4.855136 4.842916 3.902199 2.688039 37 H 7.290114 8.496611 9.169827 8.804049 7.668151 38 H 8.999369 10.108091 10.586730 10.078865 8.998282 39 H 11.063577 12.066976 12.379552 11.778183 10.786656 40 H 9.919651 10.634322 10.463406 9.584555 8.825385 41 H 7.519203 8.317540 8.238557 7.371679 6.491838 42 H 4.060299 5.003692 5.087462 4.185638 2.943757 43 H 4.395974 5.619329 6.096596 5.470389 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792431 3.598290 2.551851 1.467538 0.000000 26 C 6.004180 4.716136 3.012332 2.499826 1.397100 27 C 7.200493 5.971301 4.393824 3.765317 2.413226 28 C 7.394433 6.315386 5.204326 4.250429 2.783114 29 C 6.455593 5.537948 4.960781 3.745437 2.413816 30 C 5.092612 4.157582 3.789333 2.470633 1.398124 31 C 8.773063 7.727935 6.606959 5.678413 4.211122 32 H 6.503656 7.732524 9.807535 9.938760 11.272442 33 H 4.631630 5.287276 6.662881 7.261675 8.710588 34 H 3.879965 4.602661 6.243943 6.587559 7.955474 35 H 6.012229 7.084228 9.178125 8.922911 9.965460 36 H 1.080704 2.083065 4.441432 3.854081 4.912416 37 H 4.818310 3.473108 1.077488 2.232654 2.933936 38 H 6.183195 4.826872 2.704196 2.736410 2.159553 39 H 8.131416 6.855859 5.044654 4.638417 3.393148 40 H 6.937093 6.179307 5.903194 4.610611 3.394477 41 H 4.466056 3.771742 4.062183 2.659465 2.142663 42 H 2.683857 3.863077 6.046909 5.865850 7.061311 43 H 2.811376 3.521795 5.224713 5.426341 6.748052 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423534 13.663363 13.857824 12.841815 11.519270 33 H 9.571733 10.922364 11.468960 10.768541 9.397755 34 H 8.950857 10.230304 10.611999 9.794535 8.452738 35 H 11.205042 12.235159 12.155565 11.027883 9.879928 36 H 6.234439 7.305033 7.293900 6.206736 4.909736 37 H 2.874395 4.204697 5.250115 5.291917 4.306345 38 H 1.080104 2.124025 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256101 9.406231 9.520419 8.510183 7.224789 43 H 7.745616 8.999758 9.366542 8.566508 7.241160 31 32 33 34 35 31 C 0.000000 32 H 15.211905 0.000000 33 H 12.888571 4.154640 0.000000 34 H 11.997308 5.009410 3.572255 0.000000 35 H 13.365388 5.625239 7.019789 4.248423 0.000000 36 H 8.610300 6.655278 5.400993 4.512645 5.829791 37 H 6.580144 10.663072 7.284526 6.992195 10.106253 38 H 4.566832 12.441866 9.307478 8.857448 11.472548 39 H 2.665477 14.556782 11.644468 11.036670 13.196277 40 H 2.667042 13.167242 11.389163 10.313653 11.154570 41 H 4.582822 10.756415 8.957261 7.908347 9.025034 42 H 10.843715 4.579111 3.826537 4.525508 6.120840 43 H 10.742676 5.144391 2.779159 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585168 2.201497 0.000000 39 H 8.301857 4.644656 2.446031 0.000000 40 H 6.531425 6.313595 4.946141 4.292323 0.000000 41 H 4.104433 4.788718 4.288762 4.944385 2.472119 42 H 2.671296 7.015215 8.421326 10.333209 8.852942 43 H 3.371086 6.043239 7.693377 9.814035 9.103051 41 42 43 41 H 0.000000 42 H 6.493638 0.000000 43 H 6.735266 1.779717 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): 0.3356622 0.0584122 0.0556087 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 2821.9891050796 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 = 2821.9539149569 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= -0.000024 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 611. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2534 363. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1447. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2773 1224. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.32D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001214 -0.000000259 -0.000000565 2 9 -0.000001742 0.000002887 0.000000627 3 9 0.000001053 0.000000002 0.000000408 4 8 -0.000001625 0.000000078 -0.000000589 5 1 -0.000001764 0.000000694 -0.000000361 6 7 -0.000002456 -0.000000419 -0.000001132 7 7 -0.000000856 -0.000000651 -0.000000613 8 7 -0.000001225 -0.000000775 -0.000000817 9 7 0.000000615 -0.000000291 0.000000104 10 7 0.000003634 -0.000000761 0.000001052 11 6 -0.000001581 -0.000000433 -0.000000805 12 6 -0.000002172 -0.000000642 -0.000001133 13 6 -0.000000647 -0.000000960 -0.000000686 14 6 -0.000000696 -0.000000042 -0.000000318 15 6 -0.000000490 0.000000711 0.000000162 16 6 -0.000001207 0.000001493 0.000000212 17 6 -0.000001038 0.000002199 0.000000578 18 6 -0.000000149 0.000002193 0.000000930 19 6 0.000000547 0.000001517 0.000000847 20 6 0.000000346 0.000000717 0.000000477 21 6 0.000000030 -0.000000163 -0.000000053 22 6 -0.000000108 -0.000000226 -0.000000124 23 6 -0.000000617 -0.000000376 -0.000000428 24 6 0.000000350 -0.000000378 -0.000000049 25 6 0.000001034 -0.000000465 0.000000188 26 6 0.000000772 -0.000000609 0.000000023 27 6 0.000001430 -0.000000687 0.000000249 28 6 0.000002381 -0.000000619 0.000000653 29 6 0.000002668 -0.000000476 0.000000802 30 6 0.000001993 -0.000000402 0.000000575 31 6 0.000003076 -0.000000696 0.000000873 32 1 -0.000001539 -0.000000279 -0.000000714 33 1 -0.000002631 -0.000000715 -0.000001331 34 1 -0.000001929 0.000001509 -0.000000064 35 1 -0.000000025 0.000002812 0.000001258 36 1 0.000000757 -0.000000205 0.000000202 37 1 -0.000001019 -0.000000431 -0.000000593 38 1 0.000000038 -0.000000656 -0.000000275 39 1 0.000001228 -0.000000790 0.000000117 40 1 0.000003393 -0.000000431 0.000001108 41 1 0.000002194 -0.000000300 0.000000711 42 1 0.000000078 -0.000001184 -0.000000500 43 1 -0.000000888 -0.000001493 -0.000001007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003634 RMS 0.000001160 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 0.000000010 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= -8.64D-12 DEPred=-1.36D-12 R= 6.34D+00 Trust test= 6.34D+00 RLast= 5.28D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00089 0.00346 0.00512 0.00618 0.00961 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01973 0.02088 0.02119 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02326 0.02383 0.02478 0.02504 0.02517 Eigenvalues --- 0.02724 0.02939 0.03939 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07141 0.07338 Eigenvalues --- 0.07947 0.08365 0.09125 0.11870 0.12707 Eigenvalues --- 0.14211 0.15808 0.15870 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16099 Eigenvalues --- 0.16142 0.16756 0.20178 0.21427 0.22088 Eigenvalues --- 0.22718 0.23006 0.23188 0.23739 0.23818 Eigenvalues --- 0.24025 0.24399 0.24804 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33117 0.34248 0.34730 Eigenvalues --- 0.34949 0.35365 0.35519 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38014 0.40979 Eigenvalues --- 0.41089 0.41391 0.42084 0.42497 0.42970 Eigenvalues --- 0.44026 0.45216 0.45580 0.46210 0.46382 Eigenvalues --- 0.46631 0.47178 0.47474 0.47844 0.49753 Eigenvalues --- 0.50297 0.52079 0.52447 0.52611 0.53458 Eigenvalues --- 0.53977 0.54752 0.55082 0.57035 0.57640 Eigenvalues --- 0.60902 0.67164 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-2.55923330D-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= 8.93653451D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002624 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 3.33857 -0.00000 0.00000 -0.00000 -0.00000 3.33857 R2 3.16845 -0.00000 0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 0.00000 0.00000 -0.00000 -0.00000 2.54961 R4 2.60348 0.00000 0.00000 0.00000 0.00000 2.60348 R5 1.82366 0.00000 0.00000 -0.00000 -0.00000 1.82366 R6 2.66043 0.00000 0.00000 -0.00000 -0.00000 2.66043 R7 2.56481 -0.00000 0.00000 0.00000 0.00000 2.56481 R8 2.49036 0.00000 0.00000 -0.00000 -0.00000 2.49036 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48893 -0.00000 0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 0.00000 0.00000 0.00000 0.00000 2.53972 R12 2.71945 -0.00000 0.00000 -0.00000 -0.00000 2.71945 R13 2.53348 -0.00000 0.00000 -0.00000 -0.00000 2.53348 R14 2.51833 -0.00000 0.00000 0.00000 0.00000 2.51833 R15 2.19015 -0.00000 0.00000 0.00000 0.00000 2.19015 R16 2.03587 -0.00000 0.00000 -0.00000 -0.00000 2.03587 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92227 0.00000 0.00000 -0.00000 -0.00000 2.92227 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05588 0.00000 0.00000 -0.00000 -0.00000 2.05588 R21 2.93882 -0.00000 0.00000 -0.00000 -0.00000 2.93882 R22 2.78266 0.00000 0.00000 0.00000 0.00000 2.78266 R23 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R24 2.62786 0.00000 0.00000 0.00000 0.00000 2.62786 R25 2.61310 0.00000 0.00000 -0.00000 -0.00000 2.61310 R26 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R27 2.63003 -0.00000 0.00000 0.00000 0.00000 2.63003 R28 2.61775 0.00000 0.00000 -0.00000 -0.00000 2.61775 R29 2.05252 -0.00000 0.00000 -0.00000 -0.00000 2.05252 R30 2.58171 0.00000 0.00000 0.00000 0.00000 2.58171 R31 2.60113 -0.00000 0.00000 0.00000 0.00000 2.60113 R32 2.04223 -0.00000 0.00000 0.00000 0.00000 2.04223 R33 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R34 2.03616 -0.00000 0.00000 -0.00000 -0.00000 2.03616 R35 2.77325 0.00000 0.00000 0.00000 0.00000 2.77325 R36 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R37 2.64207 0.00000 0.00000 0.00000 0.00000 2.64207 R38 2.61230 0.00000 0.00000 -0.00000 -0.00000 2.61230 R39 2.04110 -0.00000 0.00000 -0.00000 -0.00000 2.04110 R40 2.64058 0.00000 0.00000 -0.00000 -0.00000 2.64058 R41 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R42 2.64229 0.00000 0.00000 0.00000 0.00000 2.64229 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61004 0.00000 0.00000 -0.00000 -0.00000 2.61004 R45 2.04086 0.00000 0.00000 -0.00000 -0.00000 2.04086 R46 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 A1 1.55281 -0.00000 0.00000 0.00000 0.00000 1.55281 A2 1.90712 0.00000 0.00000 0.00000 0.00000 1.90712 A3 1.78887 -0.00000 0.00000 -0.00000 -0.00000 1.78887 A4 1.78510 0.00000 0.00000 0.00000 0.00000 1.78510 A5 1.91589 -0.00000 0.00000 -0.00000 -0.00000 1.91589 A6 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A7 2.25339 0.00000 0.00000 0.00000 0.00000 2.25339 A8 1.95723 -0.00000 0.00000 0.00000 0.00000 1.95723 A9 2.01034 -0.00000 0.00000 -0.00000 -0.00000 2.01034 A10 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 -0.00000 0.00000 0.00000 0.00000 2.12192 A12 1.92446 0.00000 0.00000 0.00000 0.00000 1.92446 A13 2.21970 -0.00000 0.00000 -0.00000 -0.00000 2.21970 A14 2.13902 -0.00000 0.00000 0.00000 0.00000 2.13902 A15 1.92989 0.00000 0.00000 -0.00000 -0.00000 1.92989 A16 1.87877 -0.00000 0.00000 0.00000 0.00000 1.87877 A17 1.91740 0.00000 0.00000 -0.00000 -0.00000 1.91740 A18 1.92798 -0.00000 0.00000 0.00000 0.00000 1.92798 A19 1.88826 0.00000 0.00000 -0.00000 -0.00000 1.88826 A20 1.92181 -0.00000 0.00000 -0.00000 -0.00000 1.92181 A21 1.83125 0.00000 0.00000 -0.00000 -0.00000 1.83125 A22 1.95281 -0.00000 0.00000 -0.00000 -0.00000 1.95281 A23 1.95658 -0.00000 0.00000 0.00000 0.00000 1.95658 A24 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A25 1.94803 0.00000 0.00000 0.00000 0.00000 1.94803 A26 1.85764 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0.00000 0.00000 0.00000 0.00000 2.09488 A64 2.09907 -0.00000 0.00000 -0.00000 -0.00000 2.09907 A65 2.09150 0.00000 0.00000 0.00000 0.00000 2.09150 A66 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A67 2.08761 0.00000 0.00000 0.00000 0.00000 2.08761 A68 2.09416 0.00000 0.00000 -0.00000 -0.00000 2.09416 A69 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A70 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A71 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A73 3.14200 0.00000 0.00000 -0.00000 -0.00000 3.14200 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00594 0.00000 0.00000 0.00000 0.00000 -0.00594 D2 3.08046 0.00000 0.00000 0.00000 0.00000 3.08046 D3 0.00231 -0.00000 0.00000 0.00000 0.00000 0.00231 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13792 D5 -2.84931 -0.00000 0.00000 -0.00000 -0.00000 -2.84932 D6 -0.76889 0.00000 0.00000 0.00000 0.00000 -0.76889 D7 1.31659 -0.00000 0.00000 -0.00000 -0.00000 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0.00804 -0.00000 0.00000 -0.00000 -0.00000 0.00804 D27 -3.08098 -0.00000 0.00000 -0.00000 -0.00000 -3.08098 D28 -0.00635 0.00000 0.00000 0.00000 0.00000 -0.00634 D29 -3.13879 0.00000 0.00000 -0.00000 -0.00000 -3.13879 D30 1.21141 0.00000 0.00000 0.00000 0.00000 1.21141 D31 -0.89141 0.00000 0.00000 0.00000 0.00000 -0.89141 D32 -2.94889 0.00000 0.00000 0.00000 0.00000 -2.94889 D33 -2.99383 -0.00000 0.00000 0.00000 0.00000 -2.99383 D34 1.18653 0.00000 0.00000 0.00000 0.00000 1.18653 D35 -0.87095 -0.00000 0.00000 0.00000 0.00000 -0.87095 D36 -0.88908 -0.00000 0.00000 0.00000 0.00000 -0.88908 D37 -2.99190 0.00000 0.00000 0.00000 0.00000 -2.99190 D38 1.23380 -0.00000 0.00000 0.00000 0.00000 1.23380 D39 -0.06905 -0.00000 0.00000 0.00000 0.00000 -0.06905 D40 -3.12420 -0.00000 0.00000 0.00000 0.00000 -3.12420 D41 1.95869 -0.00000 0.00000 0.00000 0.00000 1.95869 D42 -1.09646 -0.00000 0.00000 0.00000 0.00000 -1.09646 D43 -2.21183 0.00000 0.00000 0.00000 0.00000 -2.21183 D44 1.01621 0.00000 0.00000 0.00000 0.00000 1.01622 D45 0.10710 -0.00000 0.00000 -0.00000 -0.00000 0.10710 D46 -3.02570 -0.00000 0.00000 -0.00000 -0.00000 -3.02570 D47 -1.94156 -0.00000 0.00000 -0.00000 -0.00000 -1.94156 D48 1.20882 -0.00000 0.00000 -0.00000 -0.00000 1.20882 D49 2.24751 -0.00000 0.00000 -0.00000 -0.00000 2.24751 D50 -0.88530 -0.00000 0.00000 -0.00000 -0.00000 -0.88530 D51 -3.08673 -0.00000 0.00000 -0.00000 -0.00000 -3.08673 D52 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D53 -0.02846 -0.00000 0.00000 0.00000 0.00000 -0.02846 D54 3.05321 0.00000 0.00000 0.00000 0.00000 3.05321 D55 0.03888 0.00000 0.00000 0.00000 0.00000 0.03888 D56 3.13427 0.00000 0.00000 0.00000 0.00000 3.13427 D57 -3.01772 -0.00000 0.00000 0.00000 0.00000 -3.01772 D58 0.07767 0.00000 0.00000 0.00000 0.00000 0.07767 D59 3.13592 0.00000 0.00000 0.00000 0.00000 3.13592 D60 -0.05089 -0.00000 0.00000 -0.00000 -0.00000 -0.05089 D61 0.05206 -0.00000 0.00000 0.00000 0.00000 0.05206 D62 -3.13475 -0.00000 0.00000 -0.00000 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0.05390 D81 0.06312 -0.00000 0.00000 -0.00004 -0.00004 0.06308 D82 -3.07741 -0.00000 0.00000 -0.00004 -0.00004 -3.07746 D83 -3.13849 0.00000 0.00000 0.00000 0.00000 -3.13849 D84 0.00762 -0.00000 0.00000 -0.00000 -0.00000 0.00762 D85 0.00205 0.00000 0.00000 -0.00000 -0.00000 0.00205 D86 -3.13503 -0.00000 0.00000 -0.00000 -0.00000 -3.13503 D87 3.13865 0.00000 0.00000 -0.00000 -0.00000 3.13865 D88 -0.00152 -0.00000 0.00000 -0.00000 -0.00000 -0.00152 D89 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D90 3.14110 -0.00000 0.00000 0.00000 0.00000 3.14110 D91 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13655 0.00000 0.00000 0.00000 0.00000 3.13655 D94 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00380 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14090 0.00000 0.00000 -0.00000 -0.00000 3.14090 D97 3.13939 0.00000 0.00000 0.00000 0.00000 3.13939 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00193 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D106 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.571062D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232995 5.345030 7.761933 2 9 0 -0.190509 7.364949 1.404122 3 9 0 2.984917 10.101591 4.850506 4 8 0 2.750458 5.900376 5.089309 5 1 0 1.807519 5.708602 5.015879 6 7 0 4.881589 6.221710 1.538579 7 7 0 4.823722 8.230831 2.567275 8 7 0 4.701907 7.230229 3.467402 9 7 0 1.897490 7.717778 8.766771 10 7 0 -0.126126 9.166921 15.928869 11 6 0 4.932423 7.573722 1.431010 12 6 0 4.726901 6.044483 2.835254 13 6 0 4.432868 7.515269 4.852067 14 6 0 2.936213 7.293472 5.171724 15 6 0 2.054724 8.057729 4.143424 16 6 0 1.276309 7.346430 3.231459 17 6 0 0.556278 8.057440 2.289049 18 6 0 0.540322 9.448882 2.264297 19 6 0 1.343755 10.158560 3.141665 20 6 0 2.091768 9.443499 4.033641 21 6 0 2.580969 7.822247 6.499324 22 6 0 2.227453 7.106035 7.620356 23 6 0 1.797235 5.503446 9.373220 24 6 0 1.660102 6.849269 9.749259 25 6 0 1.279790 7.324116 11.084756 26 6 0 1.086440 6.437879 12.147342 27 6 0 0.724768 6.907747 13.396086 28 6 0 0.552447 8.280027 13.595320 29 6 0 0.745434 9.175295 12.538754 30 6 0 1.106537 8.695446 11.294972 31 6 0 0.178042 8.769364 14.883567 32 1 0 5.059805 8.087036 0.492429 33 1 0 4.632992 5.108153 3.356887 34 1 0 1.257849 6.267784 3.199760 35 1 0 -0.142554 9.934018 1.572892 36 1 0 2.587619 8.896363 6.618275 37 1 0 1.651095 4.629205 9.985858 38 1 0 1.220038 5.374655 12.011956 39 1 0 0.576712 6.220010 14.215265 40 1 0 0.611370 10.235037 12.697899 41 1 0 1.257371 9.376961 10.471296 42 1 0 4.710497 8.546197 5.035051 43 1 0 5.017470 6.852212 5.486243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097550 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802504 4.447515 4.551040 0.965040 0.000000 6 N 6.820100 5.201082 5.442399 4.153633 4.669562 7 N 6.482607 5.219692 3.477656 4.011247 4.631931 8 N 5.300236 5.311404 3.620186 2.864829 3.618095 9 N 2.598499 7.661125 4.711920 4.189777 4.256063 10 N 9.320469 14.636240 11.544795 11.680800 11.610008 11 C 7.234264 5.127255 4.677164 4.576486 5.108326 12 C 5.566055 5.288922 4.853440 3.001310 3.659335 13 C 4.244608 5.769449 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407840 1.951935 15 C 4.525939 3.608988 2.354272 2.456200 2.518072 16 C 5.044408 2.343300 3.623751 2.777732 2.479681 17 C 6.334115 1.349196 4.078959 4.160386 3.810282 18 C 7.066170 2.369977 3.618087 5.045522 4.813179 19 C 6.731099 3.630053 2.369978 4.889199 4.850761 20 C 5.542342 4.055062 1.377705 3.755267 3.872343 21 C 2.802119 5.818186 2.842038 2.389656 2.695612 22 C 1.766696 6.674964 4.149599 2.851902 2.985375 23 C 1.676672 8.421571 6.558084 4.406595 4.362180 24 C 2.557422 8.563411 6.027480 4.878976 4.871113 25 C 3.983282 9.791738 7.034749 6.335241 6.302353 26 C 4.662694 10.858491 8.382768 7.271430 7.204829 27 C 6.038254 12.035530 9.398715 8.609341 8.534528 28 C 6.742911 12.248047 9.257795 9.101989 9.044017 29 C 6.300935 11.319601 8.061170 8.380897 8.351026 30 C 4.997655 10.063869 6.858330 7.001795 6.988535 31 C 8.164959 13.557420 10.503127 10.525013 10.459193 32 H 8.267717 5.377582 5.230338 5.589801 6.057715 33 H 5.022005 5.672088 5.466395 2.678216 3.331080 34 H 4.755608 2.554570 4.517278 2.435830 1.978158 35 H 8.062647 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103328 2.176103 3.367520 3.652130 37 H 2.407666 9.193585 7.622200 5.176936 5.088247 38 H 4.369171 10.884717 8.760427 7.109262 7.028638 39 H 6.719699 12.885065 10.419444 9.386714 9.295436 40 H 7.134816 11.680317 8.199579 9.014190 8.996266 41 H 4.954690 9.399904 5.924760 6.578885 6.597052 42 H 4.880715 6.212797 2.330436 3.293185 4.059507 43 H 3.899188 6.636991 3.885086 2.490560 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961773 6.874577 6.015461 0.000000 10 N 15.518760 14.279686 13.503659 7.582260 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781473 14.308886 13 C 3.585227 2.425917 1.439071 4.668411 12.091646 14 C 4.258275 3.350297 2.454870 3.766078 11.340365 15 C 4.259972 3.190856 2.854705 4.638494 12.036740 16 C 4.138706 3.715837 3.435680 5.582423 12.903690 17 C 4.758301 4.280018 4.388512 6.623829 13.701872 18 C 5.457830 4.463514 4.867101 6.864460 13.683719 19 C 5.530366 4.019482 4.467484 6.156774 12.909550 20 C 4.938458 3.329319 3.468719 5.041664 12.103387 21 C 5.697680 4.545095 3.747187 2.370522 9.902163 22 C 6.694362 5.791321 4.835842 1.340661 8.877948 23 C 8.450488 7.932159 6.804233 2.298064 7.752218 24 C 8.842346 7.968569 6.989952 1.332645 6.837375 25 C 10.262444 9.269793 8.351274 2.430962 5.370098 26 C 11.269239 10.438373 9.436142 3.704619 4.818498 27 C 12.583731 11.653975 10.700485 4.843757 3.498982 28 C 12.974712 11.826410 10.995217 5.043822 2.586985 29 C 12.117562 10.814566 10.085950 4.204693 3.500366 30 C 10.749772 9.497685 8.737527 2.823692 4.818168 31 C 14.377155 13.174346 12.375908 6.440304 1.158976 32 H 2.146073 2.093179 3.116517 8.865739 16.320040 33 H 2.146638 3.226606 2.126069 6.599997 14.041991 34 H 3.986620 4.119349 3.586009 5.788198 13.128236 35 H 6.246954 5.343551 5.862461 7.799064 14.376465 36 H 6.182183 4.674793 4.144178 2.545855 9.701792 37 H 9.183066 8.835873 7.652650 3.329590 7.685620 38 H 11.127268 10.504584 9.411481 4.059605 5.615660 39 H 13.387694 12.560102 11.556571 5.802917 3.480617 40 H 12.604443 11.153039 10.533918 4.841948 3.481945 41 H 10.143175 8.746772 8.094925 2.463340 5.634117 42 H 4.202122 2.490420 2.046795 4.746053 11.935387 43 H 4.000006 3.233961 2.078026 4.609267 11.868567 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513405 0.000000 14 C 4.249276 3.197754 1.546399 0.000000 15 C 3.984045 3.592354 2.540081 1.555157 0.000000 16 C 4.081722 3.709263 3.552287 2.553961 1.394116 17 C 4.485629 4.663093 4.678778 3.815436 2.384124 18 C 4.847799 5.426175 5.058392 4.340417 2.785649 19 C 4.741969 5.335279 4.410792 3.855618 2.433616 20 C 4.282415 4.464680 3.141439 2.575060 1.390604 21 C 5.592755 4.603355 2.497443 1.472522 2.425417 22 C 6.770790 5.501939 3.562969 2.556026 3.608962 23 C 8.786021 7.184752 5.606676 4.706807 5.825927 24 C 8.968065 7.606339 5.666946 4.772798 5.748172 25 C 10.324672 9.031850 6.987478 6.140734 7.022876 26 C 11.442094 10.006133 8.098171 7.267251 8.223392 27 C 12.700824 11.326670 9.333774 8.525221 9.418226 28 C 12.948108 11.755966 9.596196 8.809801 9.573117 29 C 11.978226 10.945866 8.685506 7.912894 8.569991 30 C 10.639240 9.576088 7.346313 6.542737 7.242263 31 C 14.317995 13.163545 10.968467 10.203217 10.926070 32 H 1.077335 3.125969 4.441443 5.199538 4.728757 33 H 3.142880 1.075933 2.840743 3.308824 3.995761 34 H 4.282108 3.495290 3.790393 2.785244 2.174722 35 H 5.598797 6.358745 6.126812 5.422442 3.867315 36 H 5.844246 5.198172 2.903766 2.187073 2.666865 37 H 9.624071 7.911683 6.513328 5.650286 6.786143 38 H 11.426904 9.846757 8.134403 7.308618 8.355201 39 H 13.573575 12.114435 10.208678 9.407720 10.344259 40 H 12.357058 11.479116 9.141009 8.408389 8.944438 41 H 9.923933 9.025086 6.717545 5.936741 6.512918 42 H 3.739528 3.331358 1.083224 2.176254 2.843718 43 H 4.119797 2.786502 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550701 4.677724 4.974499 4.273515 2.991214 22 C 4.497209 5.667524 6.084629 5.491585 4.283301 23 C 6.433443 7.632060 8.226974 7.791535 6.642429 24 C 6.547991 7.637594 8.002285 7.396741 6.291633 25 C 7.853330 8.855828 9.102854 8.433911 7.407382 26 C 8.964066 10.004498 10.345964 9.747404 8.710716 27 C 10.189028 11.167652 11.419638 10.775160 9.795616 28 C 10.430973 11.308462 11.391157 10.650538 9.754428 29 C 9.500122 10.312218 10.280146 9.467317 8.615189 30 C 8.177341 9.045246 9.079722 8.286941 7.365947 31 C 11.789934 12.620292 12.642744 11.881120 11.038011 32 H 4.729231 4.848761 5.041812 5.011855 4.815540 33 H 4.036451 5.143750 6.065116 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948715 4.855135 4.842915 3.902199 2.688039 37 H 7.290109 8.496605 9.169821 8.804045 7.668149 38 H 8.999345 10.108058 10.586700 10.078845 8.998273 39 H 11.063555 12.066946 12.379523 11.778164 10.786646 40 H 9.919661 10.634336 10.463419 9.584562 8.825387 41 H 7.519219 8.317562 8.238578 7.371692 6.491844 42 H 4.060300 5.003693 5.087463 4.185639 2.943758 43 H 4.395974 5.619329 6.096597 5.470390 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404084 0.000000 25 C 4.792430 3.598290 2.551851 1.467539 0.000000 26 C 6.004182 4.716137 3.012332 2.499826 1.397100 27 C 7.200495 5.971301 4.393825 3.765318 2.413226 28 C 7.394432 6.315386 5.204327 4.250430 2.783114 29 C 6.455590 5.537947 4.960783 3.745437 2.413816 30 C 5.092609 4.157581 3.789334 2.470634 1.398124 31 C 8.773062 7.727935 6.606960 5.678414 4.211122 32 H 6.503655 7.732524 9.807536 9.938760 11.272442 33 H 4.631632 5.287279 6.662885 7.261679 8.710592 34 H 3.879964 4.602659 6.243938 6.587554 7.955469 35 H 6.012227 7.084225 9.178119 8.922904 9.965450 36 H 1.080704 2.083065 4.441432 3.854082 4.912416 37 H 4.818310 3.473108 1.077488 2.232654 2.933938 38 H 6.183200 4.826875 2.704195 2.736411 2.159553 39 H 8.131418 6.855860 5.044655 4.638417 3.393148 40 H 6.937089 6.179305 5.903195 4.610612 3.394477 41 H 4.466051 3.771740 4.062184 2.659465 2.142663 42 H 2.683857 3.863078 6.046912 5.865853 7.061314 43 H 2.811377 3.521798 5.224718 5.426346 6.748059 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785012 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423540 13.663368 13.857824 12.841809 11.519263 33 H 9.571745 10.922375 11.468964 10.768539 9.397752 34 H 8.950840 10.230288 10.611992 9.794539 8.452744 35 H 11.205017 12.235133 12.155553 11.027888 9.879935 36 H 6.234442 7.305035 7.293899 6.206732 4.909732 37 H 2.874396 4.204699 5.250118 5.291921 4.306348 38 H 1.080104 2.124024 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256117 9.406246 9.520422 8.510173 7.224778 43 H 7.745638 8.999777 9.366548 8.566500 7.241149 31 32 33 34 35 31 C 0.000000 32 H 15.211904 0.000000 33 H 12.888576 4.154640 0.000000 34 H 11.997301 5.009410 3.572257 0.000000 35 H 13.365375 5.625237 7.019790 4.248423 0.000000 36 H 8.610299 6.655276 5.400994 4.512644 5.829790 37 H 6.580148 10.663072 7.284529 6.992190 10.106247 38 H 4.566832 12.441878 9.307497 8.857422 11.472511 39 H 2.665477 14.556790 11.644484 11.036647 13.196241 40 H 2.667042 13.167231 11.389156 10.313664 11.154585 41 H 4.582822 10.756403 8.957251 7.908364 9.025059 42 H 10.843718 4.579111 3.826537 4.525509 6.120841 43 H 10.742683 5.144391 2.779158 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585174 2.201495 0.000000 39 H 8.301860 4.644657 2.446030 0.000000 40 H 6.531419 6.313600 4.946141 4.292323 0.000000 41 H 4.104425 4.788722 4.288762 4.944385 2.472119 42 H 2.671296 7.015216 8.421353 10.333231 8.852924 43 H 3.371087 6.043243 7.693413 9.814064 9.103033 41 42 43 41 H 0.000000 42 H 6.493612 0.000000 43 H 6.735240 1.779717 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): 0.3356620 0.0584122 0.0556087 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 2821.9892431630 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 = 2821.9540530388 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 3313 2645. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 1925 1808. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.40D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001188 -0.000000249 -0.000000584 2 9 -0.000001738 0.000002893 0.000000628 3 9 0.000001013 -0.000000033 0.000000375 4 8 -0.000001608 0.000000067 -0.000000589 5 1 -0.000001770 0.000000708 -0.000000370 6 7 -0.000002416 -0.000000425 -0.000001126 7 7 -0.000000825 -0.000000635 -0.000000607 8 7 -0.000001233 -0.000000798 -0.000000838 9 7 0.000000632 -0.000000283 0.000000108 10 7 0.000003636 -0.000000761 0.000001054 11 6 -0.000001625 -0.000000427 -0.000000807 12 6 -0.000002192 -0.000000646 -0.000001114 13 6 -0.000000645 -0.000000956 -0.000000667 14 6 -0.000000693 -0.000000086 -0.000000276 15 6 -0.000000506 0.000000787 0.000000138 16 6 -0.000001241 0.000001482 0.000000180 17 6 -0.000001032 0.000002190 0.000000586 18 6 -0.000000135 0.000002211 0.000000940 19 6 0.000000577 0.000001410 0.000000891 20 6 0.000000380 0.000000803 0.000000475 21 6 0.000000033 -0.000000177 -0.000000082 22 6 -0.000000107 -0.000000214 -0.000000151 23 6 -0.000000661 -0.000000377 -0.000000398 24 6 0.000000336 -0.000000386 -0.000000025 25 6 0.000001047 -0.000000464 0.000000195 26 6 0.000000775 -0.000000604 0.000000029 27 6 0.000001451 -0.000000677 0.000000245 28 6 0.000002388 -0.000000624 0.000000624 29 6 0.000002647 -0.000000484 0.000000804 30 6 0.000001983 -0.000000409 0.000000583 31 6 0.000003068 -0.000000691 0.000000881 32 1 -0.000001536 -0.000000279 -0.000000717 33 1 -0.000002637 -0.000000716 -0.000001332 34 1 -0.000001931 0.000001508 -0.000000067 35 1 -0.000000033 0.000002820 0.000001248 36 1 0.000000766 -0.000000196 0.000000204 37 1 -0.000001025 -0.000000434 -0.000000577 38 1 0.000000058 -0.000000662 -0.000000282 39 1 0.000001235 -0.000000789 0.000000124 40 1 0.000003384 -0.000000435 0.000001107 41 1 0.000002182 -0.000000298 0.000000703 42 1 0.000000073 -0.000001177 -0.000000500 43 1 -0.000000888 -0.000001491 -0.000001013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003636 RMS 0.000001160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000042 RMS 0.000000010 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 DE= 3.41D-11 DEPred=-3.57D-12 R=-9.55D+00 Trust test=-9.55D+00 RLast= 8.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00089 0.00346 0.00512 0.00618 0.00961 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01973 0.02088 0.02119 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02326 0.02383 0.02478 0.02504 0.02517 Eigenvalues --- 0.02724 0.02939 0.03939 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07141 0.07338 Eigenvalues --- 0.07947 0.08365 0.09125 0.11870 0.12707 Eigenvalues --- 0.14211 0.15808 0.15870 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16099 Eigenvalues --- 0.16142 0.16756 0.20178 0.21427 0.22088 Eigenvalues --- 0.22718 0.23006 0.23188 0.23739 0.23818 Eigenvalues --- 0.24025 0.24399 0.24804 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33117 0.34248 0.34730 Eigenvalues --- 0.34949 0.35365 0.35519 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38014 0.40979 Eigenvalues --- 0.41089 0.41391 0.42084 0.42497 0.42970 Eigenvalues --- 0.44026 0.45216 0.45580 0.46210 0.46382 Eigenvalues --- 0.46631 0.47178 0.47474 0.47844 0.49753 Eigenvalues --- 0.50297 0.52079 0.52447 0.52611 0.53458 Eigenvalues --- 0.53977 0.54752 0.55082 0.57035 0.57640 Eigenvalues --- 0.60902 0.67164 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-2.42520141D-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= 8.93653451D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002528 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 3.33857 0.00000 0.00000 0.00000 0.00000 3.33857 R2 3.16845 0.00000 0.00000 0.00000 0.00000 3.16845 R3 2.54961 -0.00000 0.00000 0.00000 0.00000 2.54961 R4 2.60348 -0.00000 0.00000 -0.00000 -0.00000 2.60348 R5 1.82366 0.00000 0.00000 0.00000 0.00000 1.82366 R6 2.66043 -0.00000 0.00000 0.00000 0.00000 2.66043 R7 2.56481 0.00000 0.00000 -0.00000 -0.00000 2.56481 R8 2.49036 0.00000 0.00000 0.00000 0.00000 2.49036 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48893 0.00000 0.00000 0.00000 0.00000 2.48893 R11 2.53972 -0.00000 0.00000 -0.00000 -0.00000 2.53972 R12 2.71945 -0.00000 0.00000 0.00000 0.00000 2.71945 R13 2.53348 0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.51833 0.00000 0.00000 -0.00000 -0.00000 2.51833 R15 2.19015 -0.00000 0.00000 -0.00000 -0.00000 2.19015 R16 2.03587 0.00000 0.00000 0.00000 0.00000 2.03587 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92227 -0.00000 0.00000 0.00000 0.00000 2.92227 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05588 -0.00000 0.00000 0.00000 0.00000 2.05588 R21 2.93882 0.00000 0.00000 0.00000 0.00000 2.93882 R22 2.78266 -0.00000 0.00000 -0.00000 -0.00000 2.78266 R23 2.63450 0.00000 0.00000 -0.00000 -0.00000 2.63450 R24 2.62786 -0.00000 0.00000 -0.00000 -0.00000 2.62786 R25 2.61310 -0.00000 0.00000 0.00000 0.00000 2.61310 R26 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R27 2.63003 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R28 2.61775 -0.00000 0.00000 -0.00000 -0.00000 2.61775 R29 2.05252 0.00000 0.00000 0.00000 0.00000 2.05252 R30 2.58171 -0.00000 0.00000 -0.00000 -0.00000 2.58171 R31 2.60113 0.00000 0.00000 -0.00000 -0.00000 2.60113 R32 2.04223 0.00000 0.00000 0.00000 0.00000 2.04223 R33 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R34 2.03616 0.00000 0.00000 0.00000 0.00000 2.03616 R35 2.77325 -0.00000 0.00000 -0.00000 -0.00000 2.77325 R36 2.64014 -0.00000 0.00000 -0.00000 -0.00000 2.64014 R37 2.64207 -0.00000 0.00000 -0.00000 -0.00000 2.64207 R38 2.61230 -0.00000 0.00000 0.00000 0.00000 2.61230 R39 2.04110 0.00000 0.00000 0.00000 0.00000 2.04110 R40 2.64058 -0.00000 0.00000 0.00000 0.00000 2.64058 R41 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R42 2.64229 -0.00000 0.00000 0.00000 0.00000 2.64229 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61004 -0.00000 0.00000 0.00000 0.00000 2.61004 R45 2.04086 -0.00000 0.00000 0.00000 0.00000 2.04086 R46 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 A1 1.55281 0.00000 0.00000 -0.00000 -0.00000 1.55281 A2 1.90712 -0.00000 0.00000 -0.00000 -0.00000 1.90712 A3 1.78887 0.00000 0.00000 0.00000 0.00000 1.78887 A4 1.78510 -0.00000 0.00000 -0.00000 -0.00000 1.78510 A5 1.91589 0.00000 0.00000 0.00000 0.00000 1.91589 A6 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A7 2.25339 -0.00000 0.00000 -0.00000 -0.00000 2.25339 A8 1.95723 0.00000 0.00000 -0.00000 -0.00000 1.95723 A9 2.01034 0.00000 0.00000 0.00000 0.00000 2.01034 A10 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A11 2.12192 0.00000 0.00000 0.00000 0.00000 2.12192 A12 1.92446 -0.00000 0.00000 -0.00000 -0.00000 1.92446 A13 2.21970 0.00000 0.00000 0.00000 0.00000 2.21970 A14 2.13902 0.00000 0.00000 0.00000 0.00000 2.13902 A15 1.92989 -0.00000 0.00000 0.00000 0.00000 1.92989 A16 1.87877 0.00000 0.00000 -0.00000 -0.00000 1.87877 A17 1.91740 -0.00000 0.00000 -0.00000 -0.00000 1.91740 A18 1.92798 0.00000 0.00000 -0.00000 -0.00000 1.92798 A19 1.88826 0.00000 0.00000 0.00000 0.00000 1.88826 A20 1.92181 0.00000 0.00000 0.00000 0.00000 1.92181 A21 1.83125 -0.00000 0.00000 0.00000 0.00000 1.83125 A22 1.95281 0.00000 0.00000 0.00000 0.00000 1.95281 A23 1.95658 0.00000 0.00000 -0.00000 -0.00000 1.95658 A24 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A25 1.94803 -0.00000 0.00000 -0.00000 -0.00000 1.94803 A26 1.85764 0.00000 0.00000 0.00000 0.00000 1.85764 A27 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A28 2.12566 -0.00000 0.00000 -0.00000 -0.00000 2.12566 A29 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 A30 2.06487 -0.00000 0.00000 0.00000 0.00000 2.06487 A31 2.13967 0.00000 0.00000 -0.00000 -0.00000 2.13967 A32 2.07712 0.00000 0.00000 -0.00000 -0.00000 2.07712 A33 2.06157 0.00000 0.00000 -0.00000 -0.00000 2.06157 A34 2.08879 -0.00000 0.00000 -0.00000 -0.00000 2.08879 A35 2.13195 -0.00000 0.00000 0.00000 0.00000 2.13195 A36 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A37 2.05453 0.00000 0.00000 0.00000 0.00000 2.05453 A38 2.14004 0.00000 0.00000 0.00000 0.00000 2.14004 A39 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 A40 2.03362 0.00000 0.00000 0.00000 0.00000 2.03362 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.16342 -0.00000 0.00000 -0.00000 -0.00000 2.16342 A43 2.22609 0.00000 0.00000 0.00000 0.00000 2.22609 A44 2.04278 -0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01429 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2.09488 A64 2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A65 2.09150 -0.00000 0.00000 -0.00000 -0.00000 2.09150 A66 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A67 2.08761 -0.00000 0.00000 -0.00000 -0.00000 2.08761 A68 2.09416 -0.00000 0.00000 0.00000 0.00000 2.09416 A69 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A70 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A71 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A72 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A73 3.14200 -0.00000 0.00000 0.00000 0.00000 3.14200 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00594 -0.00000 0.00000 -0.00000 -0.00000 -0.00594 D2 3.08046 -0.00000 0.00000 -0.00000 -0.00000 3.08046 D3 0.00231 0.00000 0.00000 -0.00000 -0.00000 0.00231 D4 3.13792 0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.84932 0.00000 0.00000 0.00000 0.00000 -2.84931 D6 -0.76889 -0.00000 0.00000 0.00000 0.00000 -0.76889 D7 1.31659 0.00000 0.00000 0.00000 0.00000 1.31659 D8 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D9 3.13666 -0.00000 0.00000 -0.00000 -0.00000 3.13666 D10 -0.01124 -0.00000 0.00000 -0.00000 -0.00000 -0.01124 D11 3.13337 -0.00000 0.00000 -0.00000 -0.00000 3.13337 D12 -0.01275 0.00000 0.00000 0.00000 0.00000 -0.01275 D13 -3.04142 0.00000 0.00000 -0.00000 -0.00000 -3.04142 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00595 D15 -3.12773 0.00000 0.00000 0.00000 0.00000 -3.12773 D16 0.01589 0.00000 0.00000 0.00000 0.00000 0.01589 D17 -3.12856 -0.00000 0.00000 0.00000 0.00000 -3.12856 D18 3.03232 0.00000 0.00000 0.00000 0.00000 3.03233 D19 -0.11212 0.00000 0.00000 0.00000 0.00000 -0.11212 D20 1.76021 0.00000 0.00000 0.00000 0.00000 1.76021 D21 -0.34729 0.00000 0.00000 0.00000 0.00000 -0.34728 D22 -2.43999 0.00000 0.00000 0.00000 0.00000 -2.43999 D23 -1.24429 0.00000 0.00000 0.00000 0.00000 -1.24429 D24 2.93140 0.00000 0.00000 0.00000 0.00000 2.93140 D25 0.83869 0.00000 0.00000 0.00000 0.00000 0.83870 D26 0.00804 0.00000 0.00000 0.00000 0.00000 0.00804 D27 -3.08098 0.00000 0.00000 0.00000 0.00000 -3.08098 D28 -0.00634 -0.00000 0.00000 -0.00000 -0.00000 -0.00635 D29 -3.13879 -0.00000 0.00000 0.00000 0.00000 -3.13879 D30 1.21141 -0.00000 0.00000 -0.00000 -0.00000 1.21141 D31 -0.89141 -0.00000 0.00000 -0.00000 -0.00000 -0.89141 D32 -2.94889 -0.00000 0.00000 -0.00000 -0.00000 -2.94889 D33 -2.99383 0.00000 0.00000 -0.00000 -0.00000 -2.99383 D34 1.18653 -0.00000 0.00000 -0.00000 -0.00000 1.18653 D35 -0.87095 0.00000 0.00000 -0.00000 -0.00000 -0.87095 D36 -0.88908 0.00000 0.00000 -0.00000 -0.00000 -0.88908 D37 -2.99190 -0.00000 0.00000 -0.00000 -0.00000 -2.99190 D38 1.23380 0.00000 0.00000 -0.00000 -0.00000 1.23380 D39 -0.06905 0.00000 0.00000 -0.00000 -0.00000 -0.06905 D40 -3.12420 0.00000 0.00000 -0.00000 -0.00000 -3.12420 D41 1.95869 0.00000 0.00000 -0.00000 -0.00000 1.95869 D42 -1.09646 0.00000 0.00000 -0.00000 -0.00000 -1.09646 D43 -2.21183 -0.00000 0.00000 -0.00000 -0.00000 -2.21183 D44 1.01622 -0.00000 0.00000 -0.00000 -0.00000 1.01621 D45 0.10710 0.00000 0.00000 0.00000 0.00000 0.10710 D46 -3.02570 0.00000 0.00000 0.00000 0.00000 -3.02570 D47 -1.94156 0.00000 0.00000 0.00000 0.00000 -1.94156 D48 1.20882 0.00000 0.00000 0.00000 0.00000 1.20882 D49 2.24751 0.00000 0.00000 0.00000 0.00000 2.24751 D50 -0.88530 0.00000 0.00000 0.00000 0.00000 -0.88530 D51 -3.08673 0.00000 0.00000 0.00000 0.00000 -3.08673 D52 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D53 -0.02846 0.00000 0.00000 -0.00000 -0.00000 -0.02846 D54 3.05321 -0.00000 0.00000 -0.00000 -0.00000 3.05321 D55 0.03888 -0.00000 0.00000 -0.00000 -0.00000 0.03888 D56 3.13427 -0.00000 0.00000 -0.00000 -0.00000 3.13427 D57 -3.01772 -0.00000 0.00000 -0.00000 -0.00000 -3.01772 D58 0.07767 0.00000 0.00000 -0.00000 -0.00000 0.07767 D59 3.13592 -0.00000 0.00000 -0.00000 -0.00000 3.13592 D60 -0.05089 -0.00000 0.00000 0.00000 0.00000 -0.05089 D61 0.05206 0.00000 0.00000 -0.00000 -0.00000 0.05206 D62 -3.13475 0.00000 0.00000 0.00000 0.00000 -3.13475 D63 -3.10158 0.00000 0.00000 0.00000 0.00000 -3.10158 D64 0.08206 0.00000 0.00000 -0.00000 -0.00000 0.08206 D65 0.08592 0.00000 0.00000 -0.00000 -0.00000 0.08592 D66 -3.01363 0.00000 0.00000 -0.00000 -0.00000 -3.01363 D67 -0.03782 0.00000 0.00000 0.00000 0.00000 -0.03782 D68 3.05958 0.00000 0.00000 0.00000 0.00000 3.05958 D69 3.05048 0.00000 0.00000 0.00000 0.00000 3.05048 D70 -0.04363 -0.00000 0.00000 0.00000 0.00000 -0.04363 D71 0.08518 0.00000 0.00000 -0.00000 -0.00000 0.08518 D72 -3.11610 -0.00000 0.00000 -0.00000 -0.00000 -3.11610 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01683 0.00000 0.00000 -0.00000 -0.00000 0.01683 D75 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D76 3.13365 0.00000 0.00000 -0.00000 -0.00000 3.13365 D77 -3.13333 -0.00000 0.00000 0.00000 0.00000 -3.13332 D78 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D79 -3.08875 0.00000 0.00000 0.00004 0.00004 -3.08871 D80 0.05390 0.00000 0.00000 0.00004 0.00004 0.05394 D81 0.06308 0.00000 0.00000 0.00004 0.00004 0.06312 D82 -3.07746 0.00000 0.00000 0.00004 0.00004 -3.07742 D83 -3.13849 -0.00000 0.00000 -0.00000 -0.00000 -3.13849 D84 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D85 0.00205 -0.00000 0.00000 0.00000 0.00000 0.00205 D86 -3.13503 0.00000 0.00000 0.00000 0.00000 -3.13503 D87 3.13865 -0.00000 0.00000 0.00000 0.00000 3.13865 D88 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D89 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D90 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D91 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D94 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D97 3.13939 -0.00000 0.00000 -0.00000 -0.00000 3.13939 D98 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D106 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 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 0.000025 0.000004 NO Predicted change in Energy=-3.330988D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232978 5.345029 7.761930 2 9 0 -0.190503 7.364968 1.404112 3 9 0 2.984926 10.101590 4.850509 4 8 0 2.750445 5.900376 5.089307 5 1 0 1.807506 5.708607 5.015874 6 7 0 4.881588 6.221701 1.538583 7 7 0 4.823729 8.230822 2.567279 8 7 0 4.701905 7.230220 3.467406 9 7 0 1.897486 7.717779 8.766771 10 7 0 -0.126115 9.166917 15.928874 11 6 0 4.932431 7.573713 1.431014 12 6 0 4.726895 6.044474 2.835258 13 6 0 4.432864 7.515260 4.852070 14 6 0 2.936207 7.293471 5.171724 15 6 0 2.054725 8.057734 4.143422 16 6 0 1.276309 7.346439 3.231453 17 6 0 0.556284 8.057454 2.289042 18 6 0 0.540335 9.448896 2.264291 19 6 0 1.343770 10.158569 3.141663 20 6 0 2.091776 9.443503 4.033641 21 6 0 2.580964 7.822246 6.499323 22 6 0 2.227445 7.106036 7.620355 23 6 0 1.797221 5.503446 9.373218 24 6 0 1.660096 6.849270 9.749258 25 6 0 1.279788 7.324117 11.084756 26 6 0 1.086483 6.437882 12.147353 27 6 0 0.724815 6.907749 13.396098 28 6 0 0.552451 8.280025 13.595322 29 6 0 0.745393 9.175290 12.538746 30 6 0 1.106493 8.695442 11.294962 31 6 0 0.178050 8.769361 14.883571 32 1 0 5.059818 8.087026 0.492434 33 1 0 4.632978 5.108144 3.356889 34 1 0 1.257844 6.267794 3.199753 35 1 0 -0.142536 9.934036 1.572885 36 1 0 2.587619 8.896363 6.618275 37 1 0 1.651075 4.629206 9.985856 38 1 0 1.220118 5.374661 12.011975 39 1 0 0.576794 6.220015 14.215286 40 1 0 0.611296 10.235029 12.697883 41 1 0 1.257293 9.376955 10.471278 42 1 0 4.710498 8.546187 5.035055 43 1 0 5.017462 6.852201 5.486247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097553 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802506 4.447516 4.551040 0.965040 0.000000 6 N 6.820098 5.201082 5.442401 4.153633 4.669561 7 N 6.482606 5.219692 3.477659 4.011248 4.631931 8 N 5.300234 5.311403 3.620188 2.864829 3.618094 9 N 2.598499 7.661130 4.711920 4.189777 4.256066 10 N 9.320468 14.636252 11.544797 11.680800 11.610011 11 C 7.234263 5.127255 4.677166 4.576486 5.108326 12 C 5.566053 5.288921 4.853441 3.001309 3.659334 13 C 4.244607 5.769448 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407841 1.951935 15 C 4.525941 3.608988 2.354272 2.456200 2.518072 16 C 5.044410 2.343300 3.623751 2.777733 2.479682 17 C 6.334118 1.349196 4.078959 4.160386 3.810282 18 C 7.066173 2.369977 3.618088 5.045523 4.813179 19 C 6.731101 3.630053 2.369978 4.889199 4.850761 20 C 5.542343 4.055062 1.377704 3.755267 3.872343 21 C 2.802119 5.818187 2.842038 2.389656 2.695613 22 C 1.766696 6.674967 4.149598 2.851902 2.985377 23 C 1.676672 8.421577 6.558084 4.406595 4.362183 24 C 2.557422 8.563418 6.027479 4.878976 4.871116 25 C 3.983282 9.791746 7.034749 6.335241 6.302356 26 C 4.662694 10.858518 8.382766 7.271430 7.204839 27 C 6.038253 12.035555 9.398713 8.609342 8.534537 28 C 6.742910 12.248058 9.257796 9.101989 9.044020 29 C 6.300935 11.319595 8.061174 8.380897 8.351023 30 C 4.997654 10.063860 6.858334 7.001795 6.988530 31 C 8.164958 13.557432 10.503128 10.525013 10.459196 32 H 8.267717 5.377583 5.230341 5.589802 6.057716 33 H 5.022001 5.672086 5.466395 2.678214 3.331078 34 H 4.755611 2.554570 4.517278 2.435830 1.978159 35 H 8.062650 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103329 2.176102 3.367520 3.652130 37 H 2.407667 9.193592 7.622200 5.176937 5.088251 38 H 4.369170 10.884757 8.760422 7.109262 7.028654 39 H 6.719698 12.885101 10.419442 9.386715 9.295449 40 H 7.134815 11.680299 8.199586 9.014189 8.996259 41 H 4.954690 9.399878 5.924766 6.578885 6.597041 42 H 4.880713 6.212796 2.330436 3.293185 4.059507 43 H 3.899185 6.636991 3.885086 2.490561 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961773 6.874577 6.015459 0.000000 10 N 15.518759 14.279686 13.503657 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781471 14.308883 13 C 3.585227 2.425917 1.439071 4.668408 12.091643 14 C 4.258276 3.350298 2.454870 3.766078 11.340366 15 C 4.259972 3.190858 2.854705 4.638496 12.036744 16 C 4.138706 3.715838 3.435679 5.582427 12.903698 17 C 4.758302 4.280019 4.388511 6.623833 13.701882 18 C 5.457831 4.463516 4.867101 6.864464 13.683731 19 C 5.530367 4.019483 4.467484 6.156777 12.909558 20 C 4.938459 3.329321 3.468720 5.041666 12.103392 21 C 5.697680 4.545096 3.747187 2.370522 9.902164 22 C 6.694361 5.791321 4.835841 1.340661 8.877948 23 C 8.450486 7.932158 6.804230 2.298064 7.752217 24 C 8.842344 7.968568 6.989949 1.332645 6.837374 25 C 10.262442 9.269792 8.351271 2.430962 5.370098 26 C 11.269231 10.438364 9.436130 3.704618 4.818498 27 C 12.583724 11.653967 10.700475 4.843756 3.498982 28 C 12.974710 11.826410 10.995215 5.043823 2.586985 29 C 12.117566 10.814573 10.085956 4.204694 3.500366 30 C 10.749776 9.497693 8.737534 2.823694 4.818168 31 C 14.377154 13.174346 12.375906 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865740 16.320041 33 H 2.146638 3.226606 2.126069 6.599994 14.041987 34 H 3.986619 4.119349 3.586009 5.788202 13.128243 35 H 6.246954 5.343552 5.862461 7.799069 14.376479 36 H 6.182183 4.674794 4.144178 2.545855 9.701794 37 H 9.183065 8.835873 7.652648 3.329589 7.685616 38 H 11.127254 10.504568 9.411461 4.059603 5.615661 39 H 13.387683 12.560090 11.556555 5.802916 3.480617 40 H 12.604451 11.153052 10.533930 4.841950 3.481944 41 H 10.143185 8.746787 8.094940 2.463343 5.634118 42 H 4.202122 2.490420 2.046795 4.746051 11.935385 43 H 4.000006 3.233960 2.078026 4.609264 11.868561 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249276 3.197754 1.546399 0.000000 15 C 3.984046 3.592354 2.540080 1.555157 0.000000 16 C 4.081723 3.709262 3.552287 2.553961 1.394116 17 C 4.485630 4.663093 4.678778 3.815436 2.384124 18 C 4.847800 5.426175 5.058392 4.340417 2.785649 19 C 4.741971 5.335279 4.410791 3.855618 2.433616 20 C 4.282417 4.464681 3.141439 2.575060 1.390604 21 C 5.592756 4.603354 2.497442 1.472522 2.425417 22 C 6.770790 5.501937 3.562967 2.556026 3.608964 23 C 8.786020 7.184749 5.606673 4.706807 5.825930 24 C 8.968064 7.606336 5.666942 4.772798 5.748175 25 C 10.324671 9.031847 6.987474 6.140734 7.022880 26 C 11.442086 10.006122 8.098158 7.267250 8.223401 27 C 12.700818 11.326661 9.333762 8.525220 9.418234 28 C 12.948108 11.755963 9.596193 8.809801 9.573122 29 C 11.978232 10.945869 8.685512 7.912896 8.569991 30 C 10.639246 9.576093 7.346321 6.542739 7.242261 31 C 14.317995 13.163542 10.968464 10.203218 10.926075 32 H 1.077335 3.125969 4.441443 5.199539 4.728759 33 H 3.142880 1.075933 2.840743 3.308823 3.995761 34 H 4.282108 3.495288 3.790393 2.785244 2.174722 35 H 5.598798 6.358745 6.126812 5.422442 3.867315 36 H 5.844247 5.198172 2.903765 2.187073 2.666865 37 H 9.624070 7.911681 6.513326 5.650287 6.786145 38 H 11.426890 9.846739 8.134380 7.308614 8.355212 39 H 13.573565 12.114421 10.208660 9.407718 10.344270 40 H 12.357069 11.479124 9.141023 8.408392 8.944434 41 H 9.923946 9.025097 6.717563 5.936745 6.512911 42 H 3.739528 3.331359 1.083224 2.176254 2.843717 43 H 4.119797 2.786503 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550702 4.677725 4.974500 4.273515 2.991215 22 C 4.497211 5.667527 6.084632 5.491587 4.283302 23 C 6.433447 7.632066 8.226979 7.791538 6.642431 24 C 6.547996 7.637600 8.002290 7.396745 6.291635 25 C 7.853335 8.855836 9.102861 8.433916 7.407385 26 C 8.964082 10.004519 10.345984 9.747418 8.710723 27 C 10.189043 11.167673 11.419658 10.775174 9.795624 28 C 10.430980 11.308471 11.391166 10.650545 9.754433 29 C 9.500119 10.312213 10.280142 9.467316 8.615190 30 C 8.177336 9.045239 9.079716 8.286938 7.365947 31 C 11.789941 12.620302 12.642754 11.881128 11.038016 32 H 4.729232 4.848762 5.041815 5.011858 4.815543 33 H 4.036449 5.143749 6.065115 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948716 4.855136 4.842916 3.902199 2.688039 37 H 7.290114 8.496610 9.169826 8.804048 7.668151 38 H 8.999368 10.108089 10.586729 10.078864 8.998282 39 H 11.063577 12.066975 12.379551 11.778183 10.786656 40 H 9.919652 10.634323 10.463407 9.584556 8.825386 41 H 7.519203 8.317541 8.238558 7.371680 6.491838 42 H 4.060299 5.003692 5.087462 4.185638 2.943757 43 H 4.395974 5.619329 6.096596 5.470389 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792431 3.598290 2.551851 1.467538 0.000000 26 C 6.004180 4.716136 3.012332 2.499826 1.397100 27 C 7.200493 5.971301 4.393824 3.765317 2.413226 28 C 7.394433 6.315386 5.204326 4.250429 2.783114 29 C 6.455593 5.537948 4.960781 3.745437 2.413816 30 C 5.092612 4.157582 3.789333 2.470633 1.398124 31 C 8.773063 7.727935 6.606959 5.678413 4.211122 32 H 6.503656 7.732524 9.807535 9.938760 11.272442 33 H 4.631630 5.287277 6.662881 7.261675 8.710588 34 H 3.879965 4.602661 6.243943 6.587559 7.955474 35 H 6.012229 7.084228 9.178125 8.922911 9.965459 36 H 1.080704 2.083065 4.441432 3.854081 4.912416 37 H 4.818310 3.473108 1.077488 2.232654 2.933936 38 H 6.183195 4.826872 2.704195 2.736410 2.159553 39 H 8.131416 6.855859 5.044654 4.638417 3.393148 40 H 6.937093 6.179307 5.903194 4.610612 3.394477 41 H 4.466056 3.771742 4.062183 2.659465 2.142663 42 H 2.683857 3.863077 6.046909 5.865850 7.061311 43 H 2.811376 3.521795 5.224713 5.426341 6.748053 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423534 13.663363 13.857824 12.841815 11.519270 33 H 9.571733 10.922364 11.468960 10.768541 9.397755 34 H 8.950857 10.230304 10.611998 9.794536 8.452739 35 H 11.205041 12.235157 12.155565 11.027883 9.879928 36 H 6.234440 7.305033 7.293900 6.206736 4.909736 37 H 2.874395 4.204697 5.250115 5.291917 4.306345 38 H 1.080104 2.124025 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256102 9.406232 9.520419 8.510183 7.224789 43 H 7.745617 8.999758 9.366542 8.566508 7.241159 31 32 33 34 35 31 C 0.000000 32 H 15.211905 0.000000 33 H 12.888572 4.154640 0.000000 34 H 11.997307 5.009410 3.572255 0.000000 35 H 13.365388 5.625239 7.019789 4.248423 0.000000 36 H 8.610300 6.655278 5.400993 4.512645 5.829791 37 H 6.580144 10.663072 7.284526 6.992195 10.106252 38 H 4.566832 12.441867 9.307478 8.857447 11.472546 39 H 2.665477 14.556782 11.644469 11.036669 13.196275 40 H 2.667042 13.167242 11.389163 10.313654 11.154570 41 H 4.582822 10.756414 8.957261 7.908347 9.025035 42 H 10.843715 4.579111 3.826537 4.525508 6.120840 43 H 10.742677 5.144391 2.779159 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585168 2.201497 0.000000 39 H 8.301857 4.644656 2.446031 0.000000 40 H 6.531425 6.313595 4.946141 4.292323 0.000000 41 H 4.104433 4.788718 4.288762 4.944385 2.472119 42 H 2.671296 7.015215 8.421327 10.333210 8.852942 43 H 3.371086 6.043239 7.693378 9.814036 9.103050 41 42 43 41 H 0.000000 42 H 6.493637 0.000000 43 H 6.735265 1.779717 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): 0.3356622 0.0584122 0.0556087 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 2821.9891028849 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 = 2821.9539127624 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= -0.000038 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 570. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 1689 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1767. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 3313 2645. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.45D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001220 -0.000000263 -0.000000572 2 9 -0.000001743 0.000002886 0.000000625 3 9 0.000001051 -0.000000000 0.000000405 4 8 -0.000001631 0.000000079 -0.000000591 5 1 -0.000001761 0.000000693 -0.000000358 6 7 -0.000002465 -0.000000420 -0.000001130 7 7 -0.000000862 -0.000000650 -0.000000614 8 7 -0.000001228 -0.000000774 -0.000000813 9 7 0.000000610 -0.000000296 0.000000109 10 7 0.000003633 -0.000000760 0.000001055 11 6 -0.000001570 -0.000000433 -0.000000806 12 6 -0.000002166 -0.000000645 -0.000001137 13 6 -0.000000642 -0.000000956 -0.000000686 14 6 -0.000000697 -0.000000047 -0.000000317 15 6 -0.000000488 0.000000721 0.000000161 16 6 -0.000001205 0.000001493 0.000000213 17 6 -0.000001041 0.000002187 0.000000579 18 6 -0.000000152 0.000002195 0.000000924 19 6 0.000000559 0.000001526 0.000000857 20 6 0.000000345 0.000000713 0.000000482 21 6 0.000000031 -0.000000161 -0.000000046 22 6 -0.000000106 -0.000000222 -0.000000123 23 6 -0.000000605 -0.000000376 -0.000000427 24 6 0.000000355 -0.000000372 -0.000000054 25 6 0.000001029 -0.000000466 0.000000186 26 6 0.000000769 -0.000000607 0.000000026 27 6 0.000001427 -0.000000686 0.000000249 28 6 0.000002382 -0.000000617 0.000000651 29 6 0.000002669 -0.000000478 0.000000805 30 6 0.000001992 -0.000000404 0.000000579 31 6 0.000003079 -0.000000701 0.000000862 32 1 -0.000001540 -0.000000279 -0.000000714 33 1 -0.000002631 -0.000000713 -0.000001332 34 1 -0.000001928 0.000001507 -0.000000064 35 1 -0.000000027 0.000002814 0.000001255 36 1 0.000000756 -0.000000208 0.000000200 37 1 -0.000001021 -0.000000430 -0.000000598 38 1 0.000000035 -0.000000652 -0.000000270 39 1 0.000001228 -0.000000788 0.000000116 40 1 0.000003394 -0.000000432 0.000001108 41 1 0.000002196 -0.000000299 0.000000711 42 1 0.000000078 -0.000001186 -0.000000500 43 1 -0.000000889 -0.000001493 -0.000001007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003633 RMS 0.000001160 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 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= -1.96D-11 DEPred=-3.33D-12 R= 5.87D+00 Trust test= 5.87D+00 RLast= 8.32D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00089 0.00346 0.00512 0.00618 0.00961 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01973 0.02088 0.02119 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02326 0.02383 0.02478 0.02504 0.02517 Eigenvalues --- 0.02724 0.02939 0.03939 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07141 0.07338 Eigenvalues --- 0.07947 0.08365 0.09125 0.11870 0.12707 Eigenvalues --- 0.14211 0.15808 0.15870 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16099 Eigenvalues --- 0.16142 0.16756 0.20178 0.21427 0.22088 Eigenvalues --- 0.22718 0.23006 0.23188 0.23739 0.23818 Eigenvalues --- 0.24025 0.24399 0.24804 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33117 0.34248 0.34730 Eigenvalues --- 0.34949 0.35365 0.35519 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38014 0.40979 Eigenvalues --- 0.41089 0.41391 0.42084 0.42497 0.42970 Eigenvalues --- 0.44026 0.45216 0.45580 0.46210 0.46382 Eigenvalues --- 0.46631 0.47178 0.47474 0.47844 0.49753 Eigenvalues --- 0.50297 0.52079 0.52447 0.52611 0.53458 Eigenvalues --- 0.53977 0.54752 0.55082 0.57035 0.57640 Eigenvalues --- 0.60902 0.67164 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-3.53853856D-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= 8.93653451D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003088 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 3.33857 -0.00000 0.00000 -0.00000 -0.00000 3.33857 R2 3.16845 -0.00000 0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 0.00000 0.00000 -0.00000 -0.00000 2.54961 R4 2.60348 0.00000 0.00000 0.00000 0.00000 2.60348 R5 1.82366 -0.00000 0.00000 -0.00000 -0.00000 1.82366 R6 2.66043 0.00000 0.00000 -0.00000 -0.00000 2.66043 R7 2.56481 -0.00000 0.00000 0.00000 0.00000 2.56481 R8 2.49036 -0.00000 0.00000 -0.00000 -0.00000 2.49036 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48893 -0.00000 0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 0.00000 0.00000 0.00000 0.00000 2.53972 R12 2.71945 -0.00000 0.00000 -0.00000 -0.00000 2.71945 R13 2.53348 -0.00000 0.00000 -0.00000 -0.00000 2.53348 R14 2.51833 -0.00000 0.00000 0.00000 0.00000 2.51833 R15 2.19015 0.00000 0.00000 0.00000 0.00000 2.19015 R16 2.03587 -0.00000 0.00000 -0.00000 -0.00000 2.03587 R17 2.03322 -0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92227 0.00000 0.00000 -0.00000 -0.00000 2.92227 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05588 0.00000 0.00000 -0.00000 -0.00000 2.05588 R21 2.93882 -0.00000 0.00000 -0.00000 -0.00000 2.93882 R22 2.78266 0.00000 0.00000 0.00000 0.00000 2.78266 R23 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R24 2.62786 0.00000 0.00000 0.00000 0.00000 2.62786 R25 2.61310 0.00000 0.00000 -0.00000 -0.00000 2.61310 R26 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R27 2.63003 0.00000 0.00000 0.00000 0.00000 2.63003 R28 2.61775 0.00000 0.00000 0.00000 0.00000 2.61775 R29 2.05252 -0.00000 0.00000 -0.00000 -0.00000 2.05252 R30 2.58171 0.00000 0.00000 0.00000 0.00000 2.58171 R31 2.60113 -0.00000 0.00000 0.00000 0.00000 2.60113 R32 2.04223 -0.00000 0.00000 -0.00000 -0.00000 2.04223 R33 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R34 2.03616 -0.00000 0.00000 -0.00000 -0.00000 2.03616 R35 2.77325 0.00000 0.00000 0.00000 0.00000 2.77325 R36 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R37 2.64207 0.00000 0.00000 0.00000 0.00000 2.64207 R38 2.61230 0.00000 0.00000 -0.00000 -0.00000 2.61230 R39 2.04110 -0.00000 0.00000 -0.00000 -0.00000 2.04110 R40 2.64058 0.00000 0.00000 -0.00000 -0.00000 2.64058 R41 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R42 2.64229 0.00000 0.00000 -0.00000 -0.00000 2.64229 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61004 0.00000 0.00000 -0.00000 -0.00000 2.61004 R45 2.04086 0.00000 0.00000 -0.00000 -0.00000 2.04086 R46 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 A1 1.55281 -0.00000 0.00000 0.00000 0.00000 1.55281 A2 1.90712 0.00000 0.00000 0.00000 0.00000 1.90712 A3 1.78887 -0.00000 0.00000 -0.00000 -0.00000 1.78887 A4 1.78510 0.00000 0.00000 0.00000 0.00000 1.78510 A5 1.91589 -0.00000 0.00000 -0.00000 -0.00000 1.91589 A6 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A7 2.25339 0.00000 0.00000 0.00000 0.00000 2.25339 A8 1.95723 -0.00000 0.00000 0.00000 0.00000 1.95723 A9 2.01034 -0.00000 0.00000 -0.00000 -0.00000 2.01034 A10 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 -0.00000 0.00000 -0.00000 -0.00000 2.12192 A12 1.92446 0.00000 0.00000 0.00000 0.00000 1.92446 A13 2.21970 -0.00000 0.00000 -0.00000 -0.00000 2.21970 A14 2.13902 -0.00000 0.00000 0.00000 0.00000 2.13902 A15 1.92989 0.00000 0.00000 -0.00000 -0.00000 1.92989 A16 1.87877 -0.00000 0.00000 0.00000 0.00000 1.87877 A17 1.91740 0.00000 0.00000 -0.00000 -0.00000 1.91740 A18 1.92798 -0.00000 0.00000 0.00000 0.00000 1.92798 A19 1.88826 -0.00000 0.00000 -0.00000 -0.00000 1.88826 A20 1.92181 -0.00000 0.00000 -0.00000 -0.00000 1.92181 A21 1.83125 0.00000 0.00000 -0.00000 -0.00000 1.83125 A22 1.95281 -0.00000 0.00000 -0.00000 -0.00000 1.95281 A23 1.95658 -0.00000 0.00000 0.00000 0.00000 1.95658 A24 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A25 1.94803 0.00000 0.00000 0.00000 0.00000 1.94803 A26 1.85764 0.00000 0.00000 -0.00000 -0.00000 1.85764 A27 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A28 2.12566 0.00000 0.00000 0.00000 0.00000 2.12566 A29 2.06198 -0.00000 0.00000 0.00000 0.00000 2.06198 A30 2.06487 0.00000 0.00000 -0.00000 -0.00000 2.06487 A31 2.13967 -0.00000 0.00000 0.00000 0.00000 2.13967 A32 2.07712 -0.00000 0.00000 0.00000 0.00000 2.07712 A33 2.06157 -0.00000 0.00000 0.00000 0.00000 2.06157 A34 2.08879 0.00000 0.00000 0.00000 0.00000 2.08879 A35 2.13195 0.00000 0.00000 -0.00000 -0.00000 2.13195 A36 2.08780 0.00000 0.00000 0.00000 0.00000 2.08780 A37 2.05453 -0.00000 0.00000 -0.00000 -0.00000 2.05453 A38 2.14004 -0.00000 0.00000 -0.00000 -0.00000 2.14004 A39 2.05210 -0.00000 0.00000 -0.00000 -0.00000 2.05210 A40 2.03362 0.00000 0.00000 -0.00000 -0.00000 2.03362 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.16342 0.00000 0.00000 0.00000 0.00000 2.16342 A43 2.22609 -0.00000 0.00000 -0.00000 -0.00000 2.22609 A44 2.04278 0.00000 0.00000 -0.00000 -0.00000 2.04278 A45 2.01429 0.00000 0.00000 0.00000 0.00000 2.01429 A46 1.96825 0.00000 0.00000 -0.00000 -0.00000 1.96825 A47 2.19335 0.00000 0.00000 0.00000 0.00000 2.19335 A48 2.12024 -0.00000 0.00000 0.00000 0.00000 2.12024 A49 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A50 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10017 A51 2.22961 0.00000 0.00000 0.00000 0.00000 2.22961 A52 1.99306 -0.00000 0.00000 -0.00000 -0.00000 1.99306 A53 2.10157 -0.00000 0.00000 -0.00000 -0.00000 2.10157 A54 2.18851 0.00000 0.00000 0.00000 0.00000 2.18851 A55 2.12087 0.00000 0.00000 0.00000 0.00000 2.12087 A56 2.07865 -0.00000 0.00000 -0.00000 -0.00000 2.07865 A57 2.08366 -0.00000 0.00000 -0.00000 -0.00000 2.08366 A58 2.10324 0.00000 0.00000 0.00000 0.00000 2.10324 A59 2.10828 0.00000 0.00000 0.00000 0.00000 2.10828 A60 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07165 A61 2.08848 0.00000 0.00000 0.00000 0.00000 2.08848 A62 2.09983 -0.00000 0.00000 -0.00000 -0.00000 2.09983 A63 2.09488 0.00000 0.00000 0.00000 0.00000 2.09488 A64 2.09907 -0.00000 0.00000 -0.00000 -0.00000 2.09907 A65 2.09150 0.00000 0.00000 0.00000 0.00000 2.09150 A66 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A67 2.08761 0.00000 0.00000 0.00000 0.00000 2.08761 A68 2.09416 0.00000 0.00000 -0.00000 -0.00000 2.09416 A69 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A70 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A71 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A73 3.14200 0.00000 0.00000 -0.00000 -0.00000 3.14200 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00594 0.00000 0.00000 0.00000 0.00000 -0.00594 D2 3.08046 0.00000 0.00000 0.00000 0.00000 3.08046 D3 0.00231 -0.00000 0.00000 0.00000 0.00000 0.00231 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13793 D5 -2.84931 -0.00000 0.00000 -0.00000 -0.00000 -2.84932 D6 -0.76889 0.00000 0.00000 -0.00000 -0.00000 -0.76889 D7 1.31659 -0.00000 0.00000 -0.00000 -0.00000 1.31659 D8 0.00314 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0.00000 -0.00000 -0.00000 0.00804 D27 -3.08098 -0.00000 0.00000 -0.00000 -0.00000 -3.08098 D28 -0.00635 0.00000 0.00000 0.00000 0.00000 -0.00634 D29 -3.13879 0.00000 0.00000 -0.00000 -0.00000 -3.13879 D30 1.21141 0.00000 0.00000 0.00000 0.00000 1.21141 D31 -0.89141 0.00000 0.00000 0.00000 0.00000 -0.89141 D32 -2.94889 0.00000 0.00000 0.00000 0.00000 -2.94889 D33 -2.99383 -0.00000 0.00000 0.00000 0.00000 -2.99383 D34 1.18653 0.00000 0.00000 0.00000 0.00000 1.18653 D35 -0.87095 -0.00000 0.00000 0.00000 0.00000 -0.87095 D36 -0.88908 -0.00000 0.00000 0.00000 0.00000 -0.88908 D37 -2.99190 0.00000 0.00000 0.00000 0.00000 -2.99190 D38 1.23380 -0.00000 0.00000 0.00000 0.00000 1.23380 D39 -0.06905 -0.00000 0.00000 0.00000 0.00000 -0.06905 D40 -3.12420 -0.00000 0.00000 0.00000 0.00000 -3.12420 D41 1.95869 -0.00000 0.00000 0.00000 0.00000 1.95869 D42 -1.09646 -0.00000 0.00000 0.00000 0.00000 -1.09646 D43 -2.21183 0.00000 0.00000 0.00000 0.00000 -2.21183 D44 1.01621 0.00000 0.00000 0.00000 0.00000 1.01622 D45 0.10710 -0.00000 0.00000 -0.00000 -0.00000 0.10710 D46 -3.02570 -0.00000 0.00000 -0.00000 -0.00000 -3.02571 D47 -1.94156 -0.00000 0.00000 -0.00000 -0.00000 -1.94156 D48 1.20882 -0.00000 0.00000 -0.00000 -0.00000 1.20882 D49 2.24751 -0.00000 0.00000 -0.00000 -0.00000 2.24751 D50 -0.88530 -0.00000 0.00000 -0.00000 -0.00000 -0.88530 D51 -3.08673 -0.00000 0.00000 -0.00000 -0.00000 -3.08673 D52 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D53 -0.02846 -0.00000 0.00000 0.00000 0.00000 -0.02846 D54 3.05321 0.00000 0.00000 0.00000 0.00000 3.05321 D55 0.03888 0.00000 0.00000 0.00000 0.00000 0.03888 D56 3.13427 0.00000 0.00000 0.00000 0.00000 3.13427 D57 -3.01772 0.00000 0.00000 0.00000 0.00000 -3.01772 D58 0.07767 -0.00000 0.00000 0.00000 0.00000 0.07767 D59 3.13592 0.00000 0.00000 0.00000 0.00000 3.13592 D60 -0.05089 0.00000 0.00000 -0.00000 -0.00000 -0.05089 D61 0.05206 -0.00000 0.00000 -0.00000 -0.00000 0.05206 D62 -3.13475 -0.00000 0.00000 -0.00000 -0.00000 -3.13475 D63 -3.10158 -0.00000 0.00000 -0.00000 -0.00000 -3.10158 D64 0.08206 -0.00000 0.00000 0.00000 0.00000 0.08206 D65 0.08592 -0.00000 0.00000 0.00000 0.00000 0.08592 D66 -3.01363 0.00000 0.00000 0.00000 0.00000 -3.01363 D67 -0.03782 -0.00000 0.00000 -0.00000 -0.00000 -0.03782 D68 3.05958 -0.00000 0.00000 -0.00000 -0.00000 3.05958 D69 3.05048 0.00000 0.00000 -0.00000 -0.00000 3.05048 D70 -0.04363 0.00000 0.00000 -0.00000 -0.00000 -0.04363 D71 0.08518 -0.00000 0.00000 0.00000 0.00000 0.08518 D72 -3.11610 0.00000 0.00000 0.00000 0.00000 -3.11610 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01683 -0.00000 0.00000 0.00000 0.00000 0.01683 D75 0.00174 0.00000 0.00000 -0.00000 -0.00000 0.00174 D76 3.13365 -0.00000 0.00000 0.00000 0.00000 3.13365 D77 -3.13332 0.00000 0.00000 -0.00001 -0.00001 -3.13333 D78 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D79 -3.08871 -0.00000 0.00000 -0.00005 -0.00005 -3.08876 D80 0.05394 -0.00000 0.00000 -0.00005 -0.00005 0.05389 D81 0.06312 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0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D106 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 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=-4.954930D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232998 5.345030 7.761934 2 9 0 -0.190510 7.364945 1.404124 3 9 0 2.984915 10.101591 4.850506 4 8 0 2.750461 5.900376 5.089310 5 1 0 1.807522 5.708601 5.015880 6 7 0 4.881590 6.221712 1.538578 7 7 0 4.823720 8.230833 2.567274 8 7 0 4.701907 7.230231 3.467402 9 7 0 1.897491 7.717778 8.766771 10 7 0 -0.126128 9.166921 15.928867 11 6 0 4.932422 7.573725 1.431009 12 6 0 4.726903 6.044485 2.835254 13 6 0 4.432869 7.515271 4.852067 14 6 0 2.936214 7.293472 5.171724 15 6 0 2.054723 8.057728 4.143425 16 6 0 1.276309 7.346428 3.231460 17 6 0 0.556276 8.057437 2.289050 18 6 0 0.540318 9.448879 2.264298 19 6 0 1.343752 10.158558 3.141665 20 6 0 2.091766 9.443498 4.033642 21 6 0 2.580970 7.822247 6.499324 22 6 0 2.227455 7.106035 7.620356 23 6 0 1.797238 5.503446 9.373221 24 6 0 1.660103 6.849269 9.749259 25 6 0 1.279791 7.324116 11.084756 26 6 0 1.086430 6.437879 12.147340 27 6 0 0.724758 6.907747 13.396083 28 6 0 0.552446 8.280027 13.595319 29 6 0 0.745443 9.175296 12.538756 30 6 0 1.106546 8.695446 11.294974 31 6 0 0.178040 8.769364 14.883566 32 1 0 5.059802 8.087038 0.492428 33 1 0 4.632995 5.108155 3.356886 34 1 0 1.257850 6.267782 3.199761 35 1 0 -0.142559 9.934014 1.572894 36 1 0 2.587619 8.896364 6.618275 37 1 0 1.651099 4.629204 9.985859 38 1 0 1.220021 5.374653 12.011952 39 1 0 0.576693 6.220009 14.215260 40 1 0 0.611386 10.235039 12.697902 41 1 0 1.257389 9.376962 10.471300 42 1 0 4.710496 8.546199 5.035050 43 1 0 5.017472 6.852214 5.486242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097549 0.000000 3 F 5.627315 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802503 4.447515 4.551040 0.965040 0.000000 6 N 6.820100 5.201082 5.442399 4.153633 4.669562 7 N 6.482607 5.219692 3.477655 4.011247 4.631931 8 N 5.300236 5.311404 3.620186 2.864829 3.618095 9 N 2.598499 7.661124 4.711920 4.189777 4.256063 10 N 9.320469 14.636237 11.544795 11.680800 11.610008 11 C 7.234264 5.127255 4.677163 4.576486 5.108326 12 C 5.566056 5.288922 4.853440 3.001310 3.659335 13 C 4.244609 5.769449 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407840 1.951935 15 C 4.525939 3.608988 2.354272 2.456200 2.518072 16 C 5.044407 2.343300 3.623751 2.777732 2.479681 17 C 6.334114 1.349196 4.078959 4.160386 3.810282 18 C 7.066169 2.369977 3.618087 5.045522 4.813179 19 C 6.731099 3.630053 2.369978 4.889199 4.850761 20 C 5.542341 4.055062 1.377705 3.755267 3.872343 21 C 2.802119 5.818186 2.842039 2.389656 2.695612 22 C 1.766696 6.674963 4.149599 2.851902 2.985375 23 C 1.676672 8.421569 6.558084 4.406595 4.362180 24 C 2.557422 8.563409 6.027480 4.878976 4.871112 25 C 3.983282 9.791736 7.034749 6.335241 6.302352 26 C 4.662695 10.858486 8.382769 7.271430 7.204827 27 C 6.038254 12.035524 9.398715 8.609341 8.534526 28 C 6.742911 12.248045 9.257795 9.101989 9.044016 29 C 6.300935 11.319603 8.061169 8.380897 8.351027 30 C 4.997655 10.063871 6.858329 7.001795 6.988536 31 C 8.164959 13.557418 10.503126 10.525013 10.459192 32 H 8.267717 5.377582 5.230337 5.589801 6.057715 33 H 5.022005 5.672088 5.466395 2.678216 3.331080 34 H 4.755607 2.554570 4.517278 2.435830 1.978158 35 H 8.062646 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103328 2.176103 3.367521 3.652130 37 H 2.407666 9.193584 7.622200 5.176936 5.088247 38 H 4.369171 10.884709 8.760429 7.109262 7.028635 39 H 6.719699 12.885057 10.419445 9.386714 9.295433 40 H 7.134816 11.680321 8.199578 9.014190 8.996268 41 H 4.954691 9.399910 5.924758 6.578885 6.597054 42 H 4.880715 6.212798 2.330436 3.293185 4.059507 43 H 3.899189 6.636991 3.885086 2.490560 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961773 6.874577 6.015461 0.000000 10 N 15.518760 14.279686 13.503660 7.582260 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781474 14.308887 13 C 3.585227 2.425917 1.439071 4.668411 12.091646 14 C 4.258275 3.350297 2.454870 3.766078 11.340365 15 C 4.259971 3.190856 2.854705 4.638493 12.036739 16 C 4.138706 3.715837 3.435680 5.582423 12.903689 17 C 4.758301 4.280018 4.388512 6.623828 13.701870 18 C 5.457830 4.463514 4.867102 6.864459 13.683717 19 C 5.530366 4.019481 4.467484 6.156773 12.909548 20 C 4.938457 3.329319 3.468719 5.041663 12.103386 21 C 5.697680 4.545095 3.747187 2.370522 9.902162 22 C 6.694362 5.791321 4.835842 1.340661 8.877948 23 C 8.450489 7.932159 6.804233 2.298064 7.752219 24 C 8.842346 7.968570 6.989953 1.332645 6.837375 25 C 10.262444 9.269793 8.351274 2.430962 5.370098 26 C 11.269241 10.438375 9.436144 3.704619 4.818498 27 C 12.583733 11.653976 10.700488 4.843757 3.498982 28 C 12.974712 11.826411 10.995218 5.043822 2.586985 29 C 12.117561 10.814565 10.085948 4.204693 3.500366 30 C 10.749771 9.497683 8.737526 2.823692 4.818168 31 C 14.377156 13.174346 12.375908 6.440304 1.158976 32 H 2.146073 2.093179 3.116517 8.865739 16.320040 33 H 2.146638 3.226606 2.126069 6.599998 14.041992 34 H 3.986620 4.119349 3.586010 5.788197 13.128235 35 H 6.246954 5.343551 5.862461 7.799063 14.376462 36 H 6.182182 4.674792 4.144178 2.545855 9.701792 37 H 9.183066 8.835873 7.652650 3.329590 7.685620 38 H 11.127271 10.504588 9.411485 4.059605 5.615660 39 H 13.387696 12.560105 11.556574 5.802917 3.480617 40 H 12.604441 11.153036 10.533915 4.841947 3.481945 41 H 10.143173 8.746768 8.094921 2.463339 5.634117 42 H 4.202122 2.490420 2.046795 4.746054 11.935388 43 H 4.000006 3.233961 2.078026 4.609268 11.868568 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513405 0.000000 14 C 4.249275 3.197754 1.546399 0.000000 15 C 3.984045 3.592354 2.540081 1.555157 0.000000 16 C 4.081722 3.709263 3.552287 2.553961 1.394116 17 C 4.485629 4.663093 4.678778 3.815436 2.384124 18 C 4.847798 5.426175 5.058393 4.340417 2.785649 19 C 4.741969 5.335279 4.410792 3.855618 2.433616 20 C 4.282415 4.464680 3.141439 2.575060 1.390604 21 C 5.592755 4.603355 2.497443 1.472522 2.425417 22 C 6.770790 5.501939 3.562969 2.556026 3.608962 23 C 8.786021 7.184753 5.606677 4.706807 5.825927 24 C 8.968065 7.606340 5.666946 4.772798 5.748172 25 C 10.324672 9.031851 6.987478 6.140734 7.022876 26 C 11.442095 10.006135 8.098174 7.267252 8.223391 27 C 12.700826 11.326672 9.333777 8.525222 9.418225 28 C 12.948108 11.755967 9.596197 8.809801 9.573117 29 C 11.978225 10.945865 8.685504 7.912894 8.569992 30 C 10.639238 9.576087 7.346311 6.542736 7.242263 31 C 14.317995 13.163546 10.968468 10.203217 10.926069 32 H 1.077335 3.125969 4.441443 5.199538 4.728757 33 H 3.142880 1.075933 2.840743 3.308824 3.995761 34 H 4.282108 3.495290 3.790393 2.785244 2.174722 35 H 5.598797 6.358745 6.126812 5.422442 3.867315 36 H 5.844245 5.198172 2.903765 2.187073 2.666865 37 H 9.624071 7.911684 6.513328 5.650286 6.786142 38 H 11.426907 9.846761 8.134408 7.308619 8.355199 39 H 13.573578 12.114438 10.208682 9.407720 10.344257 40 H 12.357056 11.479114 9.141006 8.408388 8.944439 41 H 9.923931 9.025084 6.717540 5.936740 6.512920 42 H 3.739528 3.331358 1.083224 2.176254 2.843718 43 H 4.119797 2.786502 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550701 4.677724 4.974498 4.273515 2.991214 22 C 4.497208 5.667524 6.084629 5.491584 4.283301 23 C 6.433442 7.632059 8.226972 7.791534 6.642429 24 C 6.547990 7.637592 8.002283 7.396740 6.291632 25 C 7.853328 8.855827 9.102852 8.433910 7.407381 26 C 8.964063 10.004494 10.345959 9.747401 8.710714 27 C 10.189025 11.167648 11.419633 10.775157 9.795614 28 C 10.430971 11.308460 11.391155 10.650536 9.754427 29 C 9.500123 10.312219 10.280147 9.467317 8.615189 30 C 8.177342 9.045248 9.079724 8.286941 7.365947 31 C 11.789933 12.620290 12.642741 11.881118 11.038010 32 H 4.729231 4.848760 5.041812 5.011855 4.815539 33 H 4.036451 5.143751 6.065116 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948715 4.855135 4.842915 3.902198 2.688039 37 H 7.290108 8.496604 9.169820 8.804044 7.668148 38 H 8.999339 10.108051 10.586693 10.078841 8.998271 39 H 11.063551 12.066940 12.379516 11.778160 10.786644 40 H 9.919663 10.634339 10.463422 9.584564 8.825388 41 H 7.519223 8.317566 8.238583 7.371695 6.491845 42 H 4.060300 5.003694 5.087463 4.185639 2.943758 43 H 4.395974 5.619329 6.096597 5.470390 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515219 2.218117 1.404084 0.000000 25 C 4.792430 3.598290 2.551851 1.467539 0.000000 26 C 6.004182 4.716137 3.012333 2.499826 1.397100 27 C 7.200495 5.971301 4.393825 3.765318 2.413226 28 C 7.394432 6.315386 5.204328 4.250430 2.783114 29 C 6.455590 5.537947 4.960783 3.745437 2.413816 30 C 5.092608 4.157581 3.789335 2.470634 1.398124 31 C 8.773062 7.727935 6.606961 5.678414 4.211122 32 H 6.503655 7.732524 9.807536 9.938760 11.272442 33 H 4.631632 5.287280 6.662886 7.261680 8.710593 34 H 3.879964 4.602658 6.243937 6.587553 7.955468 35 H 6.012227 7.084224 9.178118 8.922903 9.965448 36 H 1.080704 2.083065 4.441432 3.854082 4.912416 37 H 4.818310 3.473108 1.077488 2.232655 2.933938 38 H 6.183201 4.826875 2.704195 2.736411 2.159554 39 H 8.131419 6.855860 5.044655 4.638417 3.393148 40 H 6.937088 6.179305 5.903196 4.610612 3.394477 41 H 4.466050 3.771739 4.062185 2.659465 2.142663 42 H 2.683857 3.863078 6.046912 5.865854 7.061315 43 H 2.811377 3.521798 5.224719 5.426348 6.748060 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785012 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423541 13.663370 13.857824 12.841808 11.519262 33 H 9.571748 10.922377 11.468965 10.768539 9.397751 34 H 8.950837 10.230285 10.611991 9.794540 8.452746 35 H 11.205011 12.235127 12.155551 11.027889 9.879937 36 H 6.234443 7.305035 7.293898 6.206731 4.909731 37 H 2.874396 4.204699 5.250119 5.291922 4.306349 38 H 1.080104 2.124024 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139423 1.079656 42 H 8.256121 9.406249 9.520422 8.510171 7.224775 43 H 7.745643 8.999782 9.366549 8.566498 7.241147 31 32 33 34 35 31 C 0.000000 32 H 15.211904 0.000000 33 H 12.888577 4.154640 0.000000 34 H 11.997299 5.009410 3.572257 0.000000 35 H 13.365372 5.625237 7.019790 4.248423 0.000000 36 H 8.610298 6.655276 5.400994 4.512644 5.829790 37 H 6.580149 10.663072 7.284530 6.992189 10.106245 38 H 4.566831 12.441881 9.307502 8.857416 11.472503 39 H 2.665477 14.556792 11.644488 11.036643 13.196234 40 H 2.667042 13.167229 11.389155 10.313667 11.154589 41 H 4.582822 10.756400 8.957249 7.908367 9.025064 42 H 10.843718 4.579111 3.826537 4.525509 6.120841 43 H 10.742684 5.144391 2.779158 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585175 2.201494 0.000000 39 H 8.301860 4.644658 2.446030 0.000000 40 H 6.531418 6.313601 4.946141 4.292323 0.000000 41 H 4.104423 4.788723 4.288762 4.944385 2.472119 42 H 2.671296 7.015217 8.421359 10.333235 8.852920 43 H 3.371087 6.043243 7.693421 9.814070 9.103029 41 42 43 41 H 0.000000 42 H 6.493607 0.000000 43 H 6.735234 1.779717 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): 0.3356619 0.0584122 0.0556087 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 2821.9892711466 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 = 2821.9540810221 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2156. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2811 1298. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2156. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2959 850. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.45D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001185 -0.000000249 -0.000000583 2 9 -0.000001738 0.000002894 0.000000628 3 9 0.000001007 -0.000000038 0.000000370 4 8 -0.000001606 0.000000066 -0.000000588 5 1 -0.000001770 0.000000709 -0.000000371 6 7 -0.000002410 -0.000000427 -0.000001125 7 7 -0.000000822 -0.000000633 -0.000000607 8 7 -0.000001232 -0.000000801 -0.000000839 9 7 0.000000635 -0.000000283 0.000000108 10 7 0.000003637 -0.000000761 0.000001054 11 6 -0.000001631 -0.000000426 -0.000000807 12 6 -0.000002196 -0.000000646 -0.000001115 13 6 -0.000000646 -0.000000956 -0.000000664 14 6 -0.000000693 -0.000000092 -0.000000271 15 6 -0.000000510 0.000000797 0.000000134 16 6 -0.000001243 0.000001481 0.000000178 17 6 -0.000001030 0.000002189 0.000000585 18 6 -0.000000135 0.000002213 0.000000942 19 6 0.000000580 0.000001401 0.000000896 20 6 0.000000386 0.000000811 0.000000476 21 6 0.000000034 -0.000000179 -0.000000083 22 6 -0.000000107 -0.000000210 -0.000000154 23 6 -0.000000669 -0.000000376 -0.000000395 24 6 0.000000332 -0.000000387 -0.000000022 25 6 0.000001050 -0.000000465 0.000000197 26 6 0.000000778 -0.000000602 0.000000026 27 6 0.000001454 -0.000000679 0.000000245 28 6 0.000002388 -0.000000623 0.000000621 29 6 0.000002644 -0.000000482 0.000000802 30 6 0.000001981 -0.000000409 0.000000582 31 6 0.000003066 -0.000000689 0.000000885 32 1 -0.000001535 -0.000000279 -0.000000717 33 1 -0.000002638 -0.000000716 -0.000001332 34 1 -0.000001931 0.000001508 -0.000000068 35 1 -0.000000033 0.000002821 0.000001246 36 1 0.000000768 -0.000000195 0.000000204 37 1 -0.000001025 -0.000000435 -0.000000573 38 1 0.000000060 -0.000000664 -0.000000284 39 1 0.000001236 -0.000000789 0.000000125 40 1 0.000003383 -0.000000436 0.000001107 41 1 0.000002180 -0.000000298 0.000000702 42 1 0.000000073 -0.000001176 -0.000000500 43 1 -0.000000888 -0.000001490 -0.000001013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003637 RMS 0.000001160 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 0.000000014 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= -2.00D-11 DEPred=-4.95D-12 R= 4.04D+00 Trust test= 4.04D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00089 0.00346 0.00512 0.00618 0.00961 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01973 0.02088 0.02119 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02326 0.02383 0.02478 0.02504 0.02517 Eigenvalues --- 0.02724 0.02939 0.03939 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07141 0.07338 Eigenvalues --- 0.07947 0.08365 0.09125 0.11870 0.12707 Eigenvalues --- 0.14211 0.15808 0.15870 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16099 Eigenvalues --- 0.16142 0.16756 0.20178 0.21427 0.22088 Eigenvalues --- 0.22718 0.23006 0.23188 0.23739 0.23818 Eigenvalues --- 0.24025 0.24399 0.24804 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33117 0.34248 0.34730 Eigenvalues --- 0.34949 0.35365 0.35519 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38014 0.40979 Eigenvalues --- 0.41089 0.41391 0.42084 0.42497 0.42970 Eigenvalues --- 0.44026 0.45216 0.45580 0.46210 0.46382 Eigenvalues --- 0.46631 0.47178 0.47474 0.47844 0.49753 Eigenvalues --- 0.50297 0.52079 0.52447 0.52611 0.53458 Eigenvalues --- 0.53977 0.54752 0.55082 0.57035 0.57640 Eigenvalues --- 0.60902 0.67164 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-4.21384805D-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= 8.93653451D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003359 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 3.33857 0.00000 0.00000 0.00000 0.00000 3.33857 R2 3.16845 0.00000 0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 -0.00000 0.00000 0.00000 0.00000 2.54961 R4 2.60348 -0.00000 0.00000 -0.00000 -0.00000 2.60348 R5 1.82366 0.00000 0.00000 0.00000 0.00000 1.82366 R6 2.66043 -0.00000 0.00000 0.00000 0.00000 2.66043 R7 2.56481 0.00000 0.00000 -0.00000 -0.00000 2.56481 R8 2.49036 0.00000 0.00000 0.00000 0.00000 2.49036 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48893 0.00000 0.00000 0.00000 0.00000 2.48893 R11 2.53972 -0.00000 0.00000 -0.00000 -0.00000 2.53972 R12 2.71945 0.00000 0.00000 0.00000 0.00000 2.71945 R13 2.53348 0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.51833 0.00000 0.00000 -0.00000 -0.00000 2.51833 R15 2.19015 -0.00000 0.00000 -0.00000 -0.00000 2.19015 R16 2.03587 0.00000 0.00000 0.00000 0.00000 2.03587 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92227 -0.00000 0.00000 0.00000 0.00000 2.92227 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05588 -0.00000 0.00000 0.00000 0.00000 2.05588 R21 2.93882 0.00000 0.00000 0.00000 0.00000 2.93882 R22 2.78266 -0.00000 0.00000 -0.00000 -0.00000 2.78266 R23 2.63450 0.00000 0.00000 -0.00000 -0.00000 2.63450 R24 2.62786 -0.00000 0.00000 -0.00000 -0.00000 2.62786 R25 2.61310 -0.00000 0.00000 0.00000 0.00000 2.61310 R26 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R27 2.63003 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R28 2.61775 -0.00000 0.00000 -0.00000 -0.00000 2.61775 R29 2.05252 0.00000 0.00000 0.00000 0.00000 2.05252 R30 2.58171 -0.00000 0.00000 -0.00000 -0.00000 2.58171 R31 2.60113 0.00000 0.00000 -0.00000 -0.00000 2.60113 R32 2.04223 0.00000 0.00000 0.00000 0.00000 2.04223 R33 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R34 2.03616 0.00000 0.00000 0.00000 0.00000 2.03616 R35 2.77325 -0.00000 0.00000 -0.00000 -0.00000 2.77325 R36 2.64014 -0.00000 0.00000 -0.00000 -0.00000 2.64014 R37 2.64207 -0.00000 0.00000 -0.00000 -0.00000 2.64207 R38 2.61230 -0.00000 0.00000 0.00000 0.00000 2.61230 R39 2.04110 0.00000 0.00000 0.00000 0.00000 2.04110 R40 2.64058 0.00000 0.00000 0.00000 0.00000 2.64058 R41 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R42 2.64229 0.00000 0.00000 0.00000 0.00000 2.64229 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R45 2.04086 -0.00000 0.00000 0.00000 0.00000 2.04086 R46 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 A1 1.55281 0.00000 0.00000 -0.00000 -0.00000 1.55281 A2 1.90712 -0.00000 0.00000 -0.00000 -0.00000 1.90712 A3 1.78887 0.00000 0.00000 0.00000 0.00000 1.78887 A4 1.78510 -0.00000 0.00000 -0.00000 -0.00000 1.78510 A5 1.91589 0.00000 0.00000 0.00000 0.00000 1.91589 A6 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A7 2.25339 -0.00000 0.00000 -0.00000 -0.00000 2.25339 A8 1.95723 0.00000 0.00000 -0.00000 -0.00000 1.95723 A9 2.01034 0.00000 0.00000 0.00000 0.00000 2.01034 A10 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A11 2.12192 0.00000 0.00000 0.00000 0.00000 2.12192 A12 1.92446 -0.00000 0.00000 -0.00000 -0.00000 1.92446 A13 2.21970 0.00000 0.00000 0.00000 0.00000 2.21970 A14 2.13902 0.00000 0.00000 -0.00000 -0.00000 2.13902 A15 1.92989 -0.00000 0.00000 0.00000 0.00000 1.92989 A16 1.87877 0.00000 0.00000 -0.00000 -0.00000 1.87877 A17 1.91740 -0.00000 0.00000 -0.00000 -0.00000 1.91740 A18 1.92798 0.00000 0.00000 -0.00000 -0.00000 1.92798 A19 1.88826 0.00000 0.00000 0.00000 0.00000 1.88826 A20 1.92181 0.00000 0.00000 0.00000 0.00000 1.92181 A21 1.83125 -0.00000 0.00000 0.00000 0.00000 1.83125 A22 1.95281 0.00000 0.00000 0.00000 0.00000 1.95281 A23 1.95658 0.00000 0.00000 -0.00000 -0.00000 1.95658 A24 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A25 1.94803 -0.00000 0.00000 -0.00000 -0.00000 1.94803 A26 1.85764 0.00000 0.00000 0.00000 0.00000 1.85764 A27 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A28 2.12566 -0.00000 0.00000 -0.00000 -0.00000 2.12566 A29 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 A30 2.06487 -0.00000 0.00000 0.00000 0.00000 2.06487 A31 2.13967 0.00000 0.00000 -0.00000 -0.00000 2.13967 A32 2.07712 0.00000 0.00000 -0.00000 -0.00000 2.07712 A33 2.06157 0.00000 0.00000 -0.00000 -0.00000 2.06157 A34 2.08879 -0.00000 0.00000 -0.00000 -0.00000 2.08879 A35 2.13195 -0.00000 0.00000 0.00000 0.00000 2.13195 A36 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A37 2.05453 0.00000 0.00000 0.00000 0.00000 2.05453 A38 2.14004 0.00000 0.00000 0.00000 0.00000 2.14004 A39 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 A40 2.03362 0.00000 0.00000 0.00000 0.00000 2.03362 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.16342 -0.00000 0.00000 -0.00000 -0.00000 2.16342 A43 2.22609 0.00000 0.00000 0.00000 0.00000 2.22609 A44 2.04278 -0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01429 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2.09488 A64 2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A65 2.09150 -0.00000 0.00000 -0.00000 -0.00000 2.09150 A66 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A67 2.08761 -0.00000 0.00000 -0.00000 -0.00000 2.08761 A68 2.09416 -0.00000 0.00000 0.00000 0.00000 2.09416 A69 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A70 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A71 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A72 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A73 3.14200 -0.00000 0.00000 0.00000 0.00000 3.14200 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00594 -0.00000 0.00000 -0.00000 -0.00000 -0.00594 D2 3.08046 -0.00000 0.00000 -0.00000 -0.00000 3.08046 D3 0.00231 0.00000 0.00000 -0.00000 -0.00000 0.00231 D4 3.13793 0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.84932 0.00000 0.00000 0.00000 0.00000 -2.84931 D6 -0.76889 -0.00000 0.00000 0.00000 0.00000 -0.76889 D7 1.31659 0.00000 0.00000 0.00000 0.00000 1.31659 D8 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D9 3.13666 -0.00000 0.00000 -0.00000 -0.00000 3.13666 D10 -0.01124 -0.00000 0.00000 -0.00000 -0.00000 -0.01124 D11 3.13337 -0.00000 0.00000 -0.00000 -0.00000 3.13337 D12 -0.01275 0.00000 0.00000 0.00000 0.00000 -0.01275 D13 -3.04142 0.00000 0.00000 -0.00000 -0.00000 -3.04142 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00595 D15 -3.12773 0.00000 0.00000 0.00000 0.00000 -3.12773 D16 0.01589 0.00000 0.00000 0.00000 0.00000 0.01589 D17 -3.12856 -0.00000 0.00000 0.00000 0.00000 -3.12856 D18 3.03232 0.00000 0.00000 0.00000 0.00000 3.03233 D19 -0.11212 0.00000 0.00000 0.00000 0.00000 -0.11212 D20 1.76021 0.00000 0.00000 0.00000 0.00000 1.76021 D21 -0.34729 0.00000 0.00000 0.00000 0.00000 -0.34728 D22 -2.43999 0.00000 0.00000 0.00000 0.00000 -2.43999 D23 -1.24429 0.00000 0.00000 0.00000 0.00000 -1.24429 D24 2.93140 0.00000 0.00000 0.00000 0.00000 2.93140 D25 0.83869 0.00000 0.00000 0.00000 0.00000 0.83870 D26 0.00804 0.00000 0.00000 0.00000 0.00000 0.00804 D27 -3.08098 0.00000 0.00000 0.00000 0.00000 -3.08098 D28 -0.00634 -0.00000 0.00000 -0.00000 -0.00000 -0.00635 D29 -3.13879 -0.00000 0.00000 0.00000 0.00000 -3.13879 D30 1.21141 -0.00000 0.00000 -0.00000 -0.00000 1.21141 D31 -0.89141 -0.00000 0.00000 -0.00000 -0.00000 -0.89141 D32 -2.94889 -0.00000 0.00000 -0.00000 -0.00000 -2.94889 D33 -2.99383 0.00000 0.00000 -0.00000 -0.00000 -2.99383 D34 1.18653 -0.00000 0.00000 -0.00000 -0.00000 1.18653 D35 -0.87095 0.00000 0.00000 -0.00000 -0.00000 -0.87095 D36 -0.88908 0.00000 0.00000 -0.00000 -0.00000 -0.88908 D37 -2.99190 -0.00000 0.00000 -0.00000 -0.00000 -2.99190 D38 1.23380 0.00000 0.00000 -0.00000 -0.00000 1.23380 D39 -0.06905 0.00000 0.00000 -0.00000 -0.00000 -0.06905 D40 -3.12420 0.00000 0.00000 -0.00000 -0.00000 -3.12420 D41 1.95869 0.00000 0.00000 -0.00000 -0.00000 1.95869 D42 -1.09646 0.00000 0.00000 -0.00000 -0.00000 -1.09646 D43 -2.21183 -0.00000 0.00000 -0.00000 -0.00000 -2.21183 D44 1.01622 -0.00000 0.00000 -0.00000 -0.00000 1.01621 D45 0.10710 0.00000 0.00000 0.00000 0.00000 0.10710 D46 -3.02571 0.00000 0.00000 0.00000 0.00000 -3.02570 D47 -1.94156 0.00000 0.00000 0.00000 0.00000 -1.94156 D48 1.20882 0.00000 0.00000 0.00000 0.00000 1.20882 D49 2.24751 0.00000 0.00000 0.00000 0.00000 2.24751 D50 -0.88530 0.00000 0.00000 0.00000 0.00000 -0.88530 D51 -3.08673 0.00000 0.00000 0.00000 0.00000 -3.08673 D52 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D53 -0.02846 -0.00000 0.00000 -0.00000 -0.00000 -0.02846 D54 3.05321 -0.00000 0.00000 -0.00000 -0.00000 3.05321 D55 0.03888 -0.00000 0.00000 -0.00000 -0.00000 0.03888 D56 3.13427 -0.00000 0.00000 -0.00000 -0.00000 3.13427 D57 -3.01772 -0.00000 0.00000 -0.00000 -0.00000 -3.01772 D58 0.07767 0.00000 0.00000 -0.00000 -0.00000 0.07767 D59 3.13592 -0.00000 0.00000 -0.00000 -0.00000 3.13592 D60 -0.05089 -0.00000 0.00000 0.00000 0.00000 -0.05089 D61 0.05206 0.00000 0.00000 -0.00000 -0.00000 0.05206 D62 -3.13475 0.00000 0.00000 0.00000 0.00000 -3.13475 D63 -3.10158 0.00000 0.00000 0.00000 0.00000 -3.10158 D64 0.08206 0.00000 0.00000 -0.00000 -0.00000 0.08206 D65 0.08592 0.00000 0.00000 -0.00000 -0.00000 0.08592 D66 -3.01363 -0.00000 0.00000 -0.00000 -0.00000 -3.01363 D67 -0.03782 0.00000 0.00000 0.00000 0.00000 -0.03782 D68 3.05958 0.00000 0.00000 0.00000 0.00000 3.05958 D69 3.05048 0.00000 0.00000 0.00000 0.00000 3.05048 D70 -0.04363 -0.00000 0.00000 0.00000 0.00000 -0.04363 D71 0.08518 0.00000 0.00000 -0.00000 -0.00000 0.08517 D72 -3.11610 -0.00000 0.00000 -0.00000 -0.00000 -3.11610 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01683 0.00000 0.00000 -0.00000 -0.00000 0.01683 D75 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D76 3.13365 0.00000 0.00000 -0.00000 -0.00000 3.13365 D77 -3.13333 -0.00000 0.00000 0.00001 0.00001 -3.13332 D78 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D79 -3.08876 0.00000 0.00000 0.00005 0.00005 -3.08870 D80 0.05389 0.00000 0.00000 0.00005 0.00005 0.05394 D81 0.06307 0.00000 0.00000 0.00006 0.00006 0.06313 D82 -3.07747 0.00000 0.00000 0.00005 0.00005 -3.07741 D83 -3.13849 -0.00000 0.00000 -0.00000 -0.00000 -3.13849 D84 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D85 0.00205 -0.00000 0.00000 0.00000 0.00000 0.00205 D86 -3.13503 0.00000 0.00000 0.00001 0.00001 -3.13503 D87 3.13865 -0.00000 0.00000 0.00000 0.00000 3.13865 D88 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D89 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D90 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D91 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D94 -0.00379 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D97 3.13939 -0.00000 0.00000 -0.00000 -0.00000 3.13939 D98 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D106 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-5.871794D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232976 5.345029 7.761930 2 9 0 -0.190502 7.364970 1.404111 3 9 0 2.984927 10.101590 4.850510 4 8 0 2.750444 5.900376 5.089307 5 1 0 1.807505 5.708607 5.015873 6 7 0 4.881588 6.221700 1.538583 7 7 0 4.823730 8.230821 2.567280 8 7 0 4.701905 7.230219 3.467406 9 7 0 1.897485 7.717779 8.766771 10 7 0 -0.126113 9.166917 15.928874 11 6 0 4.932431 7.573712 1.431015 12 6 0 4.726894 6.044473 2.835258 13 6 0 4.432864 7.515260 4.852071 14 6 0 2.936207 7.293471 5.171723 15 6 0 2.054725 8.057734 4.143422 16 6 0 1.276309 7.346440 3.231453 17 6 0 0.556285 8.057455 2.289042 18 6 0 0.540337 9.448898 2.264291 19 6 0 1.343771 10.158570 3.141663 20 6 0 2.091777 9.443503 4.033641 21 6 0 2.580963 7.822246 6.499323 22 6 0 2.227444 7.106036 7.620354 23 6 0 1.797220 5.503446 9.373218 24 6 0 1.660095 6.849270 9.749258 25 6 0 1.279788 7.324117 11.084756 26 6 0 1.086488 6.437883 12.147354 27 6 0 0.724820 6.907750 13.396100 28 6 0 0.552451 8.280025 13.595323 29 6 0 0.745388 9.175290 12.538745 30 6 0 1.106488 8.695442 11.294961 31 6 0 0.178051 8.769361 14.883571 32 1 0 5.059820 8.087025 0.492435 33 1 0 4.632977 5.108144 3.356890 34 1 0 1.257844 6.267795 3.199752 35 1 0 -0.142534 9.934038 1.572885 36 1 0 2.587619 8.896363 6.618275 37 1 0 1.651072 4.629206 9.985855 38 1 0 1.220126 5.374662 12.011977 39 1 0 0.576803 6.220016 14.215288 40 1 0 0.611288 10.235028 12.697881 41 1 0 1.257285 9.376954 10.471276 42 1 0 4.710498 8.546186 5.035055 43 1 0 5.017461 6.852199 5.486247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097554 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802506 4.447516 4.551040 0.965040 0.000000 6 N 6.820098 5.201082 5.442401 4.153633 4.669561 7 N 6.482606 5.219692 3.477659 4.011248 4.631931 8 N 5.300234 5.311403 3.620188 2.864829 3.618094 9 N 2.598499 7.661131 4.711920 4.189777 4.256066 10 N 9.320467 14.636253 11.544798 11.680800 11.610012 11 C 7.234263 5.127255 4.677167 4.576486 5.108326 12 C 5.566053 5.288921 4.853441 3.001309 3.659334 13 C 4.244606 5.769448 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407841 1.951935 15 C 4.525941 3.608988 2.354272 2.456200 2.518072 16 C 5.044411 2.343300 3.623751 2.777733 2.479682 17 C 6.334118 1.349196 4.078959 4.160386 3.810282 18 C 7.066173 2.369977 3.618088 5.045523 4.813179 19 C 6.731101 3.630053 2.369978 4.889199 4.850761 20 C 5.542343 4.055062 1.377704 3.755267 3.872343 21 C 2.802119 5.818187 2.842038 2.389656 2.695613 22 C 1.766697 6.674968 4.149598 2.851902 2.985377 23 C 1.676672 8.421578 6.558084 4.406595 4.362184 24 C 2.557422 8.563418 6.027479 4.878976 4.871116 25 C 3.983281 9.791747 7.034749 6.335241 6.302356 26 C 4.662694 10.858520 8.382766 7.271430 7.204840 27 C 6.038253 12.035558 9.398713 8.609342 8.534538 28 C 6.742910 12.248059 9.257796 9.101989 9.044020 29 C 6.300935 11.319595 8.061174 8.380897 8.351023 30 C 4.997654 10.063859 6.858334 7.001795 6.988530 31 C 8.164958 13.557433 10.503129 10.525013 10.459197 32 H 8.267717 5.377583 5.230341 5.589802 6.057716 33 H 5.022001 5.672086 5.466395 2.678214 3.331077 34 H 4.755611 2.554570 4.517278 2.435830 1.978159 35 H 8.062650 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103329 2.176102 3.367520 3.652130 37 H 2.407667 9.193592 7.622200 5.176937 5.088251 38 H 4.369170 10.884761 8.760421 7.109262 7.028655 39 H 6.719698 12.885105 10.419441 9.386715 9.295450 40 H 7.134815 11.680298 8.199586 9.014189 8.996259 41 H 4.954690 9.399875 5.924767 6.578885 6.597040 42 H 4.880713 6.212796 2.330436 3.293185 4.059507 43 H 3.899185 6.636991 3.885086 2.490561 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961772 6.874577 6.015459 0.000000 10 N 15.518758 14.279686 13.503657 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781471 14.308883 13 C 3.585227 2.425917 1.439071 4.668408 12.091643 14 C 4.258276 3.350298 2.454870 3.766078 11.340366 15 C 4.259973 3.190858 2.854705 4.638496 12.036745 16 C 4.138706 3.715838 3.435679 5.582428 12.903699 17 C 4.758302 4.280019 4.388511 6.623834 13.701883 18 C 5.457832 4.463516 4.867101 6.864465 13.683732 19 C 5.530367 4.019484 4.467484 6.156777 12.909559 20 C 4.938459 3.329321 3.468720 5.041666 12.103393 21 C 5.697681 4.545096 3.747187 2.370522 9.902164 22 C 6.694361 5.791321 4.835841 1.340661 8.877948 23 C 8.450486 7.932158 6.804230 2.298064 7.752217 24 C 8.842344 7.968568 6.989949 1.332645 6.837374 25 C 10.262442 9.269792 8.351271 2.430962 5.370098 26 C 11.269230 10.438363 9.436129 3.704618 4.818498 27 C 12.583723 11.653966 10.700474 4.843756 3.498982 28 C 12.974710 11.826410 10.995215 5.043823 2.586985 29 C 12.117566 10.814574 10.085956 4.204694 3.500366 30 C 10.749777 9.497694 8.737535 2.823694 4.818168 31 C 14.377154 13.174346 12.375905 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865740 16.320041 33 H 2.146638 3.226606 2.126069 6.599994 14.041986 34 H 3.986619 4.119349 3.586008 5.788203 13.128244 35 H 6.246955 5.343552 5.862461 7.799070 14.376480 36 H 6.182183 4.674794 4.144178 2.545855 9.701794 37 H 9.183065 8.835873 7.652648 3.329589 7.685615 38 H 11.127253 10.504566 9.411459 4.059602 5.615661 39 H 13.387682 12.560088 11.556554 5.802916 3.480617 40 H 12.604452 11.153054 10.533931 4.841950 3.481944 41 H 10.143186 8.746789 8.094942 2.463343 5.634118 42 H 4.202122 2.490420 2.046795 4.746051 11.935385 43 H 4.000006 3.233960 2.078026 4.609263 11.868560 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249276 3.197754 1.546399 0.000000 15 C 3.984047 3.592354 2.540080 1.555157 0.000000 16 C 4.081723 3.709262 3.552287 2.553961 1.394116 17 C 4.485630 4.663093 4.678778 3.815436 2.384124 18 C 4.847800 5.426175 5.058392 4.340417 2.785649 19 C 4.741971 5.335279 4.410791 3.855618 2.433616 20 C 4.282418 4.464681 3.141439 2.575060 1.390604 21 C 5.592756 4.603354 2.497442 1.472522 2.425418 22 C 6.770790 5.501937 3.562967 2.556026 3.608964 23 C 8.786019 7.184749 5.606673 4.706807 5.825930 24 C 8.968064 7.606336 5.666942 4.772798 5.748175 25 C 10.324671 9.031847 6.987474 6.140734 7.022880 26 C 11.442085 10.006121 8.098156 7.267249 8.223401 27 C 12.700817 11.326660 9.333761 8.525220 9.418235 28 C 12.948108 11.755963 9.596193 8.809801 9.573122 29 C 11.978233 10.945870 8.685513 7.912897 8.569991 30 C 10.639246 9.576093 7.346322 6.542739 7.242261 31 C 14.317995 13.163542 10.968464 10.203218 10.926075 32 H 1.077335 3.125969 4.441443 5.199539 4.728759 33 H 3.142880 1.075933 2.840743 3.308823 3.995760 34 H 4.282108 3.495288 3.790393 2.785244 2.174722 35 H 5.598798 6.358745 6.126812 5.422442 3.867315 36 H 5.844247 5.198172 2.903765 2.187073 2.666865 37 H 9.624070 7.911681 6.513326 5.650287 6.786145 38 H 11.426889 9.846737 8.134377 7.308613 8.355213 39 H 13.573564 12.114419 10.208658 9.407718 10.344271 40 H 12.357070 11.479125 9.141025 8.408392 8.944434 41 H 9.923947 9.025099 6.717565 5.936745 6.512910 42 H 3.739528 3.331359 1.083224 2.176254 2.843717 43 H 4.119796 2.786503 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550702 4.677725 4.974500 4.273516 2.991215 22 C 4.497211 5.667528 6.084632 5.491587 4.283302 23 C 6.433448 7.632066 8.226979 7.791538 6.642431 24 C 6.547996 7.637600 8.002291 7.396746 6.291635 25 C 7.853336 8.855836 9.102862 8.433917 7.407385 26 C 8.964084 10.004522 10.345986 9.747419 8.710724 27 C 10.189045 11.167675 11.419660 10.775176 9.795624 28 C 10.430980 11.308472 11.391167 10.650546 9.754433 29 C 9.500119 10.312213 10.280142 9.467315 8.615190 30 C 8.177335 9.045239 9.079716 8.286937 7.365946 31 C 11.789942 12.620303 12.642755 11.881129 11.038016 32 H 4.729233 4.848762 5.041815 5.011859 4.815543 33 H 4.036449 5.143749 6.065115 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948716 4.855136 4.842916 3.902199 2.688040 37 H 7.290114 8.496611 9.169827 8.804049 7.668151 38 H 8.999370 10.108093 10.586732 10.078866 8.998283 39 H 11.063579 12.066978 12.379554 11.778185 10.786657 40 H 9.919651 10.634322 10.463405 9.584555 8.825385 41 H 7.519202 8.317538 8.238556 7.371678 6.491838 42 H 4.060299 5.003692 5.087462 4.185638 2.943757 43 H 4.395974 5.619329 6.096596 5.470389 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792431 3.598290 2.551850 1.467538 0.000000 26 C 6.004180 4.716136 3.012332 2.499826 1.397100 27 C 7.200493 5.971301 4.393824 3.765317 2.413226 28 C 7.394433 6.315386 5.204326 4.250429 2.783114 29 C 6.455593 5.537948 4.960781 3.745437 2.413816 30 C 5.092612 4.157582 3.789333 2.470633 1.398124 31 C 8.773063 7.727935 6.606959 5.678413 4.211122 32 H 6.503656 7.732524 9.807535 9.938760 11.272442 33 H 4.631630 5.287276 6.662881 7.261675 8.710588 34 H 3.879965 4.602662 6.243943 6.587560 7.955475 35 H 6.012229 7.084228 9.178125 8.922911 9.965460 36 H 1.080704 2.083065 4.441432 3.854081 4.912416 37 H 4.818310 3.473108 1.077488 2.232654 2.933936 38 H 6.183195 4.826872 2.704195 2.736410 2.159553 39 H 8.131416 6.855859 5.044654 4.638416 3.393148 40 H 6.937094 6.179307 5.903193 4.610612 3.394477 41 H 4.466056 3.771742 4.062183 2.659465 2.142663 42 H 2.683857 3.863077 6.046909 5.865849 7.061311 43 H 2.811376 3.521795 5.224713 5.426340 6.748052 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423533 13.663363 13.857824 12.841816 11.519270 33 H 9.571732 10.922363 11.468959 10.768542 9.397756 34 H 8.950858 10.230306 10.611999 9.794535 8.452738 35 H 11.205044 12.235160 12.155566 11.027883 9.879927 36 H 6.234439 7.305033 7.293900 6.206737 4.909737 37 H 2.874394 4.204696 5.250114 5.291917 4.306344 38 H 1.080104 2.124025 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256100 9.406230 9.520419 8.510184 7.224790 43 H 7.745615 8.999756 9.366541 8.566509 7.241160 31 32 33 34 35 31 C 0.000000 32 H 15.211905 0.000000 33 H 12.888571 4.154640 0.000000 34 H 11.997308 5.009410 3.572255 0.000000 35 H 13.365389 5.625239 7.019789 4.248423 0.000000 36 H 8.610300 6.655278 5.400993 4.512645 5.829792 37 H 6.580144 10.663072 7.284526 6.992195 10.106253 38 H 4.566832 12.441865 9.307476 8.857449 11.472550 39 H 2.665477 14.556781 11.644467 11.036672 13.196279 40 H 2.667042 13.167243 11.389164 10.313653 11.154569 41 H 4.582822 10.756416 8.957262 7.908346 9.025032 42 H 10.843715 4.579111 3.826537 4.525508 6.120840 43 H 10.742676 5.144391 2.779159 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585167 2.201497 0.000000 39 H 8.301856 4.644656 2.446031 0.000000 40 H 6.531426 6.313595 4.946141 4.292323 0.000000 41 H 4.104434 4.788718 4.288762 4.944385 2.472119 42 H 2.671296 7.015215 8.421324 10.333207 8.852944 43 H 3.371086 6.043239 7.693374 9.814033 9.103052 41 42 43 41 H 0.000000 42 H 6.493640 0.000000 43 H 6.735267 1.779717 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): 0.3356622 0.0584122 0.0556087 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 2821.9890840604 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 = 2821.9538939383 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= -0.000051 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 736. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 2120 1824. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 736. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3450 2674. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.56D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001225 -0.000000266 -0.000000572 2 9 -0.000001743 0.000002885 0.000000625 3 9 0.000001053 0.000000002 0.000000406 4 8 -0.000001634 0.000000080 -0.000000591 5 1 -0.000001760 0.000000692 -0.000000357 6 7 -0.000002475 -0.000000419 -0.000001129 7 7 -0.000000866 -0.000000650 -0.000000616 8 7 -0.000001230 -0.000000771 -0.000000810 9 7 0.000000605 -0.000000299 0.000000113 10 7 0.000003632 -0.000000760 0.000001054 11 6 -0.000001561 -0.000000434 -0.000000806 12 6 -0.000002159 -0.000000646 -0.000001140 13 6 -0.000000642 -0.000000956 -0.000000689 14 6 -0.000000698 -0.000000043 -0.000000323 15 6 -0.000000485 0.000000715 0.000000163 16 6 -0.000001201 0.000001494 0.000000217 17 6 -0.000001043 0.000002184 0.000000579 18 6 -0.000000154 0.000002193 0.000000921 19 6 0.000000558 0.000001542 0.000000855 20 6 0.000000343 0.000000703 0.000000487 21 6 0.000000031 -0.000000158 -0.000000041 22 6 -0.000000105 -0.000000224 -0.000000120 23 6 -0.000000596 -0.000000374 -0.000000430 24 6 0.000000359 -0.000000370 -0.000000057 25 6 0.000001026 -0.000000466 0.000000183 26 6 0.000000769 -0.000000606 0.000000024 27 6 0.000001425 -0.000000692 0.000000248 28 6 0.000002382 -0.000000617 0.000000651 29 6 0.000002673 -0.000000476 0.000000802 30 6 0.000001993 -0.000000405 0.000000579 31 6 0.000003079 -0.000000700 0.000000867 32 1 -0.000001541 -0.000000279 -0.000000714 33 1 -0.000002630 -0.000000713 -0.000001332 34 1 -0.000001927 0.000001507 -0.000000064 35 1 -0.000000026 0.000002813 0.000001256 36 1 0.000000754 -0.000000209 0.000000199 37 1 -0.000001020 -0.000000429 -0.000000603 38 1 0.000000031 -0.000000649 -0.000000267 39 1 0.000001227 -0.000000788 0.000000116 40 1 0.000003395 -0.000000431 0.000001109 41 1 0.000002198 -0.000000299 0.000000713 42 1 0.000000078 -0.000001187 -0.000000501 43 1 -0.000000890 -0.000001494 -0.000001006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003632 RMS 0.000001161 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 0.000000015 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= 5.59D-11 DEPred=-5.87D-12 R=-9.53D+00 Trust test=-9.53D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00089 0.00346 0.00512 0.00618 0.00961 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01973 0.02088 0.02119 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02326 0.02383 0.02478 0.02504 0.02517 Eigenvalues --- 0.02724 0.02939 0.03939 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07141 0.07338 Eigenvalues --- 0.07947 0.08365 0.09125 0.11870 0.12707 Eigenvalues --- 0.14211 0.15808 0.15870 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16099 Eigenvalues --- 0.16142 0.16756 0.20178 0.21427 0.22088 Eigenvalues --- 0.22718 0.23006 0.23188 0.23739 0.23818 Eigenvalues --- 0.24025 0.24399 0.24804 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33117 0.34248 0.34730 Eigenvalues --- 0.34949 0.35365 0.35519 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38014 0.40979 Eigenvalues --- 0.41089 0.41391 0.42084 0.42497 0.42970 Eigenvalues --- 0.44026 0.45216 0.45580 0.46210 0.46382 Eigenvalues --- 0.46631 0.47178 0.47474 0.47844 0.49753 Eigenvalues --- 0.50297 0.52079 0.52447 0.52611 0.53458 Eigenvalues --- 0.53977 0.54752 0.55082 0.57035 0.57640 Eigenvalues --- 0.60902 0.67164 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-5.45141000D-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= 8.93653451D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003825 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 3.33857 -0.00000 0.00000 -0.00000 -0.00000 3.33857 R2 3.16845 -0.00000 0.00000 0.00000 0.00000 3.16845 R3 2.54961 0.00000 0.00000 -0.00000 -0.00000 2.54961 R4 2.60348 0.00000 0.00000 0.00000 0.00000 2.60348 R5 1.82366 -0.00000 0.00000 -0.00000 -0.00000 1.82366 R6 2.66043 0.00000 0.00000 -0.00000 -0.00000 2.66043 R7 2.56481 -0.00000 0.00000 0.00000 0.00000 2.56481 R8 2.49036 -0.00000 0.00000 -0.00000 -0.00000 2.49036 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48893 -0.00000 0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 0.00000 0.00000 0.00000 0.00000 2.53972 R12 2.71945 -0.00000 0.00000 -0.00000 -0.00000 2.71945 R13 2.53348 -0.00000 0.00000 -0.00000 -0.00000 2.53348 R14 2.51833 -0.00000 0.00000 0.00000 0.00000 2.51833 R15 2.19015 -0.00000 0.00000 0.00000 0.00000 2.19015 R16 2.03587 -0.00000 0.00000 -0.00000 -0.00000 2.03587 R17 2.03322 -0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92227 0.00000 0.00000 -0.00000 -0.00000 2.92227 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05588 0.00000 0.00000 -0.00000 -0.00000 2.05588 R21 2.93882 -0.00000 0.00000 -0.00000 -0.00000 2.93882 R22 2.78266 0.00000 0.00000 0.00000 0.00000 2.78266 R23 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R24 2.62786 0.00000 0.00000 0.00000 0.00000 2.62786 R25 2.61310 0.00000 0.00000 -0.00000 -0.00000 2.61310 R26 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R27 2.63003 0.00000 0.00000 0.00000 0.00000 2.63003 R28 2.61775 0.00000 0.00000 0.00000 0.00000 2.61775 R29 2.05252 -0.00000 0.00000 -0.00000 -0.00000 2.05252 R30 2.58171 0.00000 0.00000 0.00000 0.00000 2.58171 R31 2.60113 -0.00000 0.00000 0.00000 0.00000 2.60113 R32 2.04223 -0.00000 0.00000 -0.00000 -0.00000 2.04223 R33 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R34 2.03616 -0.00000 0.00000 -0.00000 -0.00000 2.03616 R35 2.77325 0.00000 0.00000 0.00000 0.00000 2.77325 R36 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R37 2.64207 0.00000 0.00000 0.00000 0.00000 2.64207 R38 2.61230 0.00000 0.00000 -0.00000 -0.00000 2.61230 R39 2.04110 -0.00000 0.00000 -0.00000 -0.00000 2.04110 R40 2.64058 0.00000 0.00000 -0.00000 -0.00000 2.64058 R41 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R42 2.64229 0.00000 0.00000 0.00000 0.00000 2.64229 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R45 2.04086 0.00000 0.00000 -0.00000 -0.00000 2.04086 R46 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 A1 1.55281 -0.00000 0.00000 0.00000 0.00000 1.55281 A2 1.90712 0.00000 0.00000 0.00000 0.00000 1.90712 A3 1.78887 -0.00000 0.00000 -0.00000 -0.00000 1.78887 A4 1.78510 0.00000 0.00000 0.00000 0.00000 1.78510 A5 1.91589 -0.00000 0.00000 -0.00000 -0.00000 1.91589 A6 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A7 2.25339 0.00000 0.00000 0.00000 0.00000 2.25339 A8 1.95723 -0.00000 0.00000 0.00000 0.00000 1.95723 A9 2.01034 -0.00000 0.00000 -0.00000 -0.00000 2.01034 A10 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 -0.00000 0.00000 -0.00000 -0.00000 2.12192 A12 1.92446 0.00000 0.00000 0.00000 0.00000 1.92446 A13 2.21970 -0.00000 0.00000 -0.00000 -0.00000 2.21970 A14 2.13902 -0.00000 0.00000 0.00000 0.00000 2.13902 A15 1.92989 0.00000 0.00000 -0.00000 -0.00000 1.92989 A16 1.87877 -0.00000 0.00000 0.00000 0.00000 1.87877 A17 1.91740 0.00000 0.00000 0.00000 0.00000 1.91740 A18 1.92798 -0.00000 0.00000 0.00000 0.00000 1.92798 A19 1.88826 -0.00000 0.00000 -0.00000 -0.00000 1.88826 A20 1.92181 -0.00000 0.00000 -0.00000 -0.00000 1.92181 A21 1.83125 0.00000 0.00000 -0.00000 -0.00000 1.83125 A22 1.95281 -0.00000 0.00000 -0.00000 -0.00000 1.95281 A23 1.95658 -0.00000 0.00000 0.00000 0.00000 1.95658 A24 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A25 1.94803 0.00000 0.00000 0.00000 0.00000 1.94803 A26 1.85764 0.00000 0.00000 -0.00000 -0.00000 1.85764 A27 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A28 2.12566 0.00000 0.00000 0.00000 0.00000 2.12566 A29 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 A30 2.06487 0.00000 0.00000 -0.00000 -0.00000 2.06487 A31 2.13967 -0.00000 0.00000 0.00000 0.00000 2.13967 A32 2.07712 -0.00000 0.00000 0.00000 0.00000 2.07712 A33 2.06157 -0.00000 0.00000 0.00000 0.00000 2.06157 A34 2.08879 0.00000 0.00000 0.00000 0.00000 2.08879 A35 2.13195 0.00000 0.00000 -0.00000 -0.00000 2.13195 A36 2.08780 0.00000 0.00000 0.00000 0.00000 2.08780 A37 2.05453 -0.00000 0.00000 -0.00000 -0.00000 2.05453 A38 2.14004 -0.00000 0.00000 -0.00000 -0.00000 2.14004 A39 2.05210 -0.00000 0.00000 -0.00000 -0.00000 2.05210 A40 2.03362 0.00000 0.00000 -0.00000 -0.00000 2.03362 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.16342 0.00000 0.00000 0.00000 0.00000 2.16342 A43 2.22609 -0.00000 0.00000 -0.00000 -0.00000 2.22609 A44 2.04278 0.00000 0.00000 -0.00000 -0.00000 2.04278 A45 2.01429 0.00000 0.00000 0.00000 0.00000 2.01429 A46 1.96825 0.00000 0.00000 -0.00000 -0.00000 1.96825 A47 2.19335 0.00000 0.00000 0.00000 0.00000 2.19335 A48 2.12024 -0.00000 0.00000 0.00000 0.00000 2.12024 A49 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A50 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10017 A51 2.22961 0.00000 0.00000 0.00000 0.00000 2.22961 A52 1.99306 -0.00000 0.00000 -0.00000 -0.00000 1.99306 A53 2.10157 -0.00000 0.00000 -0.00000 -0.00000 2.10157 A54 2.18851 0.00000 0.00000 0.00000 0.00000 2.18851 A55 2.12087 0.00000 0.00000 0.00000 0.00000 2.12087 A56 2.07865 -0.00000 0.00000 -0.00000 -0.00000 2.07865 A57 2.08366 -0.00000 0.00000 -0.00000 -0.00000 2.08366 A58 2.10324 0.00000 0.00000 0.00000 0.00000 2.10324 A59 2.10828 0.00000 0.00000 0.00000 0.00000 2.10828 A60 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07165 A61 2.08848 0.00000 0.00000 0.00000 0.00000 2.08848 A62 2.09983 -0.00000 0.00000 -0.00000 -0.00000 2.09983 A63 2.09488 -0.00000 0.00000 0.00000 0.00000 2.09488 A64 2.09907 -0.00000 0.00000 -0.00000 -0.00000 2.09907 A65 2.09150 0.00000 0.00000 0.00000 0.00000 2.09150 A66 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A67 2.08761 0.00000 0.00000 0.00000 0.00000 2.08761 A68 2.09416 0.00000 0.00000 -0.00000 -0.00000 2.09416 A69 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A70 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A71 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A73 3.14200 0.00000 0.00000 -0.00000 -0.00000 3.14200 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00594 0.00000 0.00000 0.00000 0.00000 -0.00594 D2 3.08046 0.00000 0.00000 0.00000 0.00000 3.08046 D3 0.00231 -0.00000 0.00000 0.00000 0.00000 0.00231 D4 3.13792 -0.00000 0.00000 0.00001 0.00001 3.13793 D5 -2.84931 -0.00000 0.00000 -0.00000 -0.00000 -2.84932 D6 -0.76889 0.00000 0.00000 -0.00000 -0.00000 -0.76889 D7 1.31659 -0.00000 0.00000 -0.00000 -0.00000 1.31659 D8 0.00314 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0.00000 -0.00000 -0.00000 0.00804 D27 -3.08098 -0.00000 0.00000 -0.00000 -0.00000 -3.08098 D28 -0.00635 0.00000 0.00000 0.00000 0.00000 -0.00634 D29 -3.13879 0.00000 0.00000 -0.00000 -0.00000 -3.13879 D30 1.21141 0.00000 0.00000 0.00000 0.00000 1.21141 D31 -0.89141 0.00000 0.00000 0.00000 0.00000 -0.89140 D32 -2.94889 0.00000 0.00000 0.00000 0.00000 -2.94889 D33 -2.99383 -0.00000 0.00000 0.00000 0.00000 -2.99383 D34 1.18653 0.00000 0.00000 0.00000 0.00000 1.18653 D35 -0.87095 -0.00000 0.00000 0.00000 0.00000 -0.87095 D36 -0.88908 -0.00000 0.00000 0.00000 0.00000 -0.88908 D37 -2.99190 0.00000 0.00000 0.00000 0.00000 -2.99190 D38 1.23380 -0.00000 0.00000 0.00000 0.00000 1.23380 D39 -0.06905 -0.00000 0.00000 0.00000 0.00000 -0.06905 D40 -3.12420 -0.00000 0.00000 0.00000 0.00000 -3.12420 D41 1.95869 -0.00000 0.00000 0.00000 0.00000 1.95869 D42 -1.09646 -0.00000 0.00000 0.00000 0.00000 -1.09646 D43 -2.21183 0.00000 0.00000 0.00000 0.00000 -2.21183 D44 1.01621 0.00000 0.00000 0.00000 0.00000 1.01622 D45 0.10710 -0.00000 0.00000 -0.00000 -0.00000 0.10710 D46 -3.02570 -0.00000 0.00000 -0.00000 -0.00000 -3.02571 D47 -1.94156 -0.00000 0.00000 -0.00000 -0.00000 -1.94156 D48 1.20882 -0.00000 0.00000 -0.00000 -0.00000 1.20882 D49 2.24751 -0.00000 0.00000 -0.00000 -0.00000 2.24751 D50 -0.88530 -0.00000 0.00000 -0.00000 -0.00000 -0.88530 D51 -3.08673 -0.00000 0.00000 -0.00000 -0.00000 -3.08673 D52 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D53 -0.02846 -0.00000 0.00000 0.00000 0.00000 -0.02846 D54 3.05321 0.00000 0.00000 0.00000 0.00000 3.05321 D55 0.03888 0.00000 0.00000 0.00000 0.00000 0.03888 D56 3.13427 0.00000 0.00000 0.00000 0.00000 3.13427 D57 -3.01772 0.00000 0.00000 0.00000 0.00000 -3.01772 D58 0.07767 -0.00000 0.00000 0.00000 0.00000 0.07767 D59 3.13592 0.00000 0.00000 0.00000 0.00000 3.13592 D60 -0.05089 0.00000 0.00000 -0.00000 -0.00000 -0.05089 D61 0.05206 -0.00000 0.00000 -0.00000 -0.00000 0.05206 D62 -3.13475 -0.00000 0.00000 -0.00000 -0.00000 -3.13475 D63 -3.10158 -0.00000 0.00000 -0.00000 -0.00000 -3.10158 D64 0.08206 -0.00000 0.00000 0.00000 0.00000 0.08206 D65 0.08592 -0.00000 0.00000 0.00000 0.00000 0.08592 D66 -3.01363 0.00000 0.00000 0.00000 0.00000 -3.01363 D67 -0.03782 -0.00000 0.00000 -0.00000 -0.00000 -0.03782 D68 3.05958 -0.00000 0.00000 -0.00000 -0.00000 3.05958 D69 3.05048 -0.00000 0.00000 -0.00000 -0.00000 3.05048 D70 -0.04363 0.00000 0.00000 -0.00000 -0.00000 -0.04363 D71 0.08517 -0.00000 0.00000 0.00000 0.00000 0.08518 D72 -3.11610 0.00000 0.00000 0.00000 0.00000 -3.11610 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01683 -0.00000 0.00000 0.00000 0.00000 0.01683 D75 0.00174 -0.00000 0.00000 -0.00000 -0.00000 0.00174 D76 3.13365 -0.00000 0.00000 0.00000 0.00000 3.13365 D77 -3.13332 0.00000 0.00000 -0.00001 -0.00001 -3.13333 D78 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D79 -3.08870 -0.00000 0.00000 -0.00006 -0.00006 -3.08876 D80 0.05394 -0.00000 0.00000 -0.00006 -0.00006 0.05388 D81 0.06313 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0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D106 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000236 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-7.610748D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233001 5.345030 7.761934 2 9 0 -0.190511 7.364942 1.404126 3 9 0 2.984913 10.101591 4.850505 4 8 0 2.750463 5.900376 5.089310 5 1 0 1.807524 5.708600 5.015881 6 7 0 4.881590 6.221714 1.538577 7 7 0 4.823719 8.230835 2.567273 8 7 0 4.701907 7.230233 3.467401 9 7 0 1.897492 7.717778 8.766772 10 7 0 -0.126130 9.166922 15.928866 11 6 0 4.932421 7.573726 1.431008 12 6 0 4.726904 6.044486 2.835253 13 6 0 4.432869 7.515272 4.852066 14 6 0 2.936215 7.293473 5.171724 15 6 0 2.054723 8.057728 4.143425 16 6 0 1.276308 7.346426 3.231461 17 6 0 0.556275 8.057434 2.289052 18 6 0 0.540316 9.448876 2.264299 19 6 0 1.343749 10.158556 3.141666 20 6 0 2.091764 9.443497 4.033642 21 6 0 2.580970 7.822247 6.499324 22 6 0 2.227457 7.106035 7.620357 23 6 0 1.797240 5.503446 9.373221 24 6 0 1.660104 6.849269 9.749259 25 6 0 1.279791 7.324116 11.084756 26 6 0 1.086422 6.437878 12.147338 27 6 0 0.724750 6.907746 13.396081 28 6 0 0.552445 8.280027 13.595319 29 6 0 0.745451 9.175296 12.538757 30 6 0 1.106554 8.695447 11.294975 31 6 0 0.178039 8.769365 14.883565 32 1 0 5.059800 8.087040 0.492427 33 1 0 4.632997 5.108157 3.356886 34 1 0 1.257851 6.267780 3.199762 35 1 0 -0.142562 9.934011 1.572895 36 1 0 2.587619 8.896364 6.618275 37 1 0 1.651103 4.629204 9.985860 38 1 0 1.220006 5.374652 12.011949 39 1 0 0.576678 6.220008 14.215257 40 1 0 0.611400 10.235040 12.697905 41 1 0 1.257403 9.376963 10.471303 42 1 0 4.710496 8.546201 5.035049 43 1 0 5.017473 6.852216 5.486241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097548 0.000000 3 F 5.627315 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802503 4.447515 4.551040 0.965040 0.000000 6 N 6.820100 5.201082 5.442398 4.153633 4.669562 7 N 6.482607 5.219692 3.477655 4.011247 4.631931 8 N 5.300236 5.311404 3.620186 2.864829 3.618095 9 N 2.598499 7.661123 4.711921 4.189777 4.256063 10 N 9.320469 14.636235 11.544795 11.680800 11.610007 11 C 7.234265 5.127255 4.677163 4.576486 5.108326 12 C 5.566056 5.288922 4.853439 3.001310 3.659335 13 C 4.244609 5.769449 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407840 1.951935 15 C 4.525939 3.608988 2.354272 2.456200 2.518072 16 C 5.044406 2.343300 3.623751 2.777732 2.479681 17 C 6.334113 1.349196 4.078959 4.160386 3.810282 18 C 7.066168 2.369977 3.618087 5.045522 4.813179 19 C 6.731099 3.630053 2.369978 4.889199 4.850761 20 C 5.542341 4.055062 1.377705 3.755267 3.872343 21 C 2.802119 5.818186 2.842039 2.389656 2.695612 22 C 1.766696 6.674963 4.149599 2.851902 2.985375 23 C 1.676672 8.421568 6.558084 4.406595 4.362179 24 C 2.557422 8.563408 6.027480 4.878976 4.871112 25 C 3.983282 9.791734 7.034749 6.335241 6.302352 26 C 4.662695 10.858481 8.382769 7.271430 7.204825 27 C 6.038255 12.035519 9.398716 8.609341 8.534525 28 C 6.742911 12.248043 9.257795 9.101989 9.044015 29 C 6.300936 11.319604 8.061168 8.380898 8.351027 30 C 4.997655 10.063873 6.858328 7.001795 6.988536 31 C 8.164960 13.557416 10.503126 10.525013 10.459192 32 H 8.267717 5.377582 5.230337 5.589801 6.057715 33 H 5.022006 5.672088 5.466395 2.678216 3.331080 34 H 4.755607 2.554570 4.517278 2.435830 1.978158 35 H 8.062645 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103328 2.176103 3.367521 3.652130 37 H 2.407666 9.193583 7.622200 5.176936 5.088246 38 H 4.369172 10.884701 8.760430 7.109262 7.028632 39 H 6.719700 12.885051 10.419446 9.386714 9.295431 40 H 7.134816 11.680324 8.199577 9.014190 8.996270 41 H 4.954691 9.399915 5.924757 6.578886 6.597057 42 H 4.880715 6.212798 2.330436 3.293185 4.059507 43 H 3.899189 6.636991 3.885086 2.490560 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961774 6.874577 6.015461 0.000000 10 N 15.518761 14.279686 13.503660 7.582260 0.000000 11 C 1.357237 1.317083 2.077985 7.940087 15.437458 12 C 1.317841 2.204837 1.343961 6.781474 14.308887 13 C 3.585227 2.425917 1.439071 4.668411 12.091647 14 C 4.258275 3.350296 2.454870 3.766078 11.340365 15 C 4.259971 3.190856 2.854705 4.638493 12.036738 16 C 4.138706 3.715837 3.435680 5.582422 12.903687 17 C 4.758301 4.280018 4.388512 6.623827 13.701868 18 C 5.457830 4.463514 4.867102 6.864458 13.683715 19 C 5.530365 4.019481 4.467484 6.156772 12.909546 20 C 4.938457 3.329318 3.468719 5.041663 12.103385 21 C 5.697680 4.545095 3.747187 2.370522 9.902162 22 C 6.694362 5.791321 4.835842 1.340661 8.877948 23 C 8.450489 7.932159 6.804234 2.298064 7.752219 24 C 8.842347 7.968570 6.989953 1.332645 6.837375 25 C 10.262445 9.269794 8.351275 2.430962 5.370098 26 C 11.269242 10.438377 9.436146 3.704619 4.818498 27 C 12.583734 11.653978 10.700489 4.843757 3.498982 28 C 12.974712 11.826411 10.995218 5.043822 2.586985 29 C 12.117560 10.814563 10.085947 4.204692 3.500366 30 C 10.749770 9.497682 8.737525 2.823692 4.818168 31 C 14.377156 13.174346 12.375909 6.440304 1.158976 32 H 2.146073 2.093179 3.116517 8.865739 16.320039 33 H 2.146638 3.226606 2.126069 6.599998 14.041993 34 H 3.986620 4.119349 3.586010 5.788197 13.128234 35 H 6.246953 5.343551 5.862461 7.799062 14.376460 36 H 6.182182 4.674792 4.144178 2.545856 9.701791 37 H 9.183066 8.835873 7.652650 3.329590 7.685621 38 H 11.127274 10.504591 9.411489 4.059606 5.615660 39 H 13.387698 12.560107 11.556577 5.802917 3.480617 40 H 12.604440 11.153034 10.533913 4.841947 3.481945 41 H 10.143171 8.746765 8.094919 2.463339 5.634117 42 H 4.202122 2.490420 2.046795 4.746054 11.935389 43 H 4.000006 3.233961 2.078026 4.609269 11.868570 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513405 0.000000 14 C 4.249275 3.197754 1.546399 0.000000 15 C 3.984044 3.592354 2.540081 1.555157 0.000000 16 C 4.081722 3.709264 3.552287 2.553961 1.394116 17 C 4.485629 4.663094 4.678778 3.815436 2.384124 18 C 4.847798 5.426175 5.058393 4.340417 2.785649 19 C 4.741968 5.335279 4.410792 3.855618 2.433616 20 C 4.282414 4.464680 3.141439 2.575060 1.390604 21 C 5.592755 4.603355 2.497443 1.472522 2.425417 22 C 6.770790 5.501940 3.562969 2.556026 3.608962 23 C 8.786021 7.184753 5.606677 4.706807 5.825926 24 C 8.968066 7.606340 5.666947 4.772798 5.748171 25 C 10.324672 9.031851 6.987479 6.140734 7.022875 26 C 11.442097 10.006137 8.098177 7.267252 8.223389 27 C 12.700827 11.326674 9.333779 8.525222 9.418223 28 C 12.948108 11.755967 9.596198 8.809801 9.573116 29 C 11.978224 10.945864 8.685503 7.912894 8.569992 30 C 10.639237 9.576086 7.346309 6.542736 7.242263 31 C 14.317995 13.163547 10.968468 10.203217 10.926068 32 H 1.077335 3.125969 4.441443 5.199537 4.728756 33 H 3.142880 1.075933 2.840743 3.308824 3.995762 34 H 4.282108 3.495290 3.790393 2.785244 2.174722 35 H 5.598797 6.358746 6.126812 5.422442 3.867315 36 H 5.844245 5.198172 2.903765 2.187073 2.666865 37 H 9.624071 7.911684 6.513328 5.650286 6.786142 38 H 11.426910 9.846764 8.134412 7.308619 8.355197 39 H 13.573580 12.114440 10.208685 9.407721 10.344255 40 H 12.357054 11.479112 9.141004 8.408387 8.944439 41 H 9.923928 9.025082 6.717537 5.936740 6.512921 42 H 3.739528 3.331358 1.083224 2.176254 2.843718 43 H 4.119797 2.786502 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550701 4.677723 4.974498 4.273514 2.991214 22 C 4.497208 5.667523 6.084628 5.491584 4.283300 23 C 6.433441 7.632058 8.226972 7.791533 6.642429 24 C 6.547989 7.637591 8.002282 7.396740 6.291632 25 C 7.853327 8.855825 9.102851 8.433909 7.407380 26 C 8.964060 10.004490 10.345956 9.747399 8.710713 27 C 10.189022 11.167644 11.419629 10.775155 9.795613 28 C 10.430970 11.308459 11.391153 10.650535 9.754426 29 C 9.500124 10.312219 10.280147 9.467317 8.615189 30 C 8.177343 9.045249 9.079725 8.286942 7.365948 31 C 11.789931 12.620288 12.642739 11.881116 11.038009 32 H 4.729231 4.848760 5.041812 5.011854 4.815539 33 H 4.036451 5.143751 6.065116 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948715 4.855135 4.842915 3.902198 2.688039 37 H 7.290107 8.496603 9.169819 8.804044 7.668148 38 H 8.999335 10.108046 10.586688 10.078838 8.998269 39 H 11.063547 12.066935 12.379511 11.778156 10.786642 40 H 9.919665 10.634342 10.463424 9.584565 8.825388 41 H 7.519226 8.317570 8.238586 7.371698 6.491846 42 H 4.060300 5.003694 5.087464 4.185640 2.943759 43 H 4.395974 5.619329 6.096597 5.470390 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515219 2.218117 1.404084 0.000000 25 C 4.792430 3.598290 2.551852 1.467539 0.000000 26 C 6.004183 4.716137 3.012333 2.499827 1.397100 27 C 7.200495 5.971302 4.393825 3.765318 2.413226 28 C 7.394432 6.315386 5.204328 4.250430 2.783114 29 C 6.455589 5.537946 4.960783 3.745437 2.413816 30 C 5.092608 4.157580 3.789335 2.470634 1.398124 31 C 8.773062 7.727935 6.606961 5.678414 4.211123 32 H 6.503655 7.732524 9.807536 9.938760 11.272442 33 H 4.631632 5.287280 6.662887 7.261680 8.710594 34 H 3.879963 4.602658 6.243936 6.587552 7.955467 35 H 6.012227 7.084223 9.178117 8.922901 9.965447 36 H 1.080704 2.083065 4.441433 3.854082 4.912416 37 H 4.818309 3.473108 1.077488 2.232655 2.933939 38 H 6.183201 4.826876 2.704195 2.736411 2.159554 39 H 8.131419 6.855860 5.044655 4.638417 3.393148 40 H 6.937088 6.179305 5.903196 4.610612 3.394477 41 H 4.466049 3.771739 4.062185 2.659465 2.142663 42 H 2.683857 3.863079 6.046913 5.865854 7.061316 43 H 2.811377 3.521799 5.224720 5.426349 6.748061 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785012 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423543 13.663371 13.857823 12.841807 11.519261 33 H 9.571750 10.922379 11.468966 10.768538 9.397751 34 H 8.950834 10.230282 10.611990 9.794541 8.452747 35 H 11.205007 12.235123 12.155549 11.027889 9.879938 36 H 6.234443 7.305036 7.293898 6.206731 4.909730 37 H 2.874396 4.204699 5.250119 5.291923 4.306350 38 H 1.080104 2.124024 3.375485 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387705 3.864593 3.385219 2.139423 1.079656 42 H 8.256124 9.406251 9.520423 8.510169 7.224773 43 H 7.745647 8.999785 9.366550 8.566497 7.241145 31 32 33 34 35 31 C 0.000000 32 H 15.211904 0.000000 33 H 12.888578 4.154640 0.000000 34 H 11.997298 5.009410 3.572258 0.000000 35 H 13.365370 5.625236 7.019790 4.248423 0.000000 36 H 8.610298 6.655276 5.400994 4.512644 5.829790 37 H 6.580150 10.663072 7.284530 6.992188 10.106244 38 H 4.566831 12.441883 9.307505 8.857412 11.472497 39 H 2.665477 14.556794 11.644490 11.036638 13.196227 40 H 2.667042 13.167227 11.389154 10.313668 11.154592 41 H 4.582822 10.756398 8.957247 7.908370 9.025069 42 H 10.843719 4.579111 3.826537 4.525509 6.120842 43 H 10.742685 5.144391 2.779158 4.438953 7.172008 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585176 2.201494 0.000000 39 H 8.301861 4.644658 2.446030 0.000000 40 H 6.531417 6.313602 4.946140 4.292323 0.000000 41 H 4.104422 4.788723 4.288762 4.944385 2.472119 42 H 2.671296 7.015217 8.421364 10.333239 8.852916 43 H 3.371087 6.043244 7.693427 9.814075 9.103026 41 42 43 41 H 0.000000 42 H 6.493602 0.000000 43 H 6.735230 1.779717 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): 0.3356619 0.0584122 0.0556087 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 2821.9892947029 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 = 2821.9541045781 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= 0.000058 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 210. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2328 1819. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 210. Iteration 1 A^-1*A deviation from orthogonality is 2.97D-15 for 1925 1808. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.57D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001180 -0.000000247 -0.000000584 2 9 -0.000001737 0.000002896 0.000000628 3 9 0.000000999 -0.000000045 0.000000363 4 8 -0.000001603 0.000000064 -0.000000587 5 1 -0.000001770 0.000000711 -0.000000372 6 7 -0.000002400 -0.000000428 -0.000001124 7 7 -0.000000819 -0.000000631 -0.000000607 8 7 -0.000001229 -0.000000804 -0.000000841 9 7 0.000000639 -0.000000281 0.000000108 10 7 0.000003637 -0.000000761 0.000001055 11 6 -0.000001639 -0.000000425 -0.000000807 12 6 -0.000002204 -0.000000645 -0.000001113 13 6 -0.000000646 -0.000000956 -0.000000660 14 6 -0.000000692 -0.000000099 -0.000000267 15 6 -0.000000513 0.000000810 0.000000130 16 6 -0.000001247 0.000001479 0.000000175 17 6 -0.000001029 0.000002189 0.000000585 18 6 -0.000000132 0.000002216 0.000000944 19 6 0.000000584 0.000001383 0.000000902 20 6 0.000000393 0.000000826 0.000000478 21 6 0.000000034 -0.000000180 -0.000000088 22 6 -0.000000107 -0.000000209 -0.000000159 23 6 -0.000000679 -0.000000375 -0.000000392 24 6 0.000000328 -0.000000390 -0.000000017 25 6 0.000001054 -0.000000465 0.000000198 26 6 0.000000779 -0.000000601 0.000000025 27 6 0.000001457 -0.000000675 0.000000246 28 6 0.000002388 -0.000000623 0.000000619 29 6 0.000002640 -0.000000484 0.000000805 30 6 0.000001979 -0.000000410 0.000000583 31 6 0.000003066 -0.000000690 0.000000882 32 1 -0.000001534 -0.000000279 -0.000000718 33 1 -0.000002639 -0.000000716 -0.000001332 34 1 -0.000001932 0.000001508 -0.000000069 35 1 -0.000000034 0.000002822 0.000001245 36 1 0.000000769 -0.000000194 0.000000205 37 1 -0.000001025 -0.000000436 -0.000000570 38 1 0.000000064 -0.000000666 -0.000000286 39 1 0.000001238 -0.000000789 0.000000125 40 1 0.000003381 -0.000000437 0.000001107 41 1 0.000002178 -0.000000298 0.000000701 42 1 0.000000072 -0.000001175 -0.000000500 43 1 -0.000000888 -0.000001490 -0.000001014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003637 RMS 0.000001160 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 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= -3.91D-11 DEPred=-7.61D-12 R= 5.14D+00 Trust test= 5.14D+00 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00089 0.00346 0.00512 0.00618 0.00961 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01973 0.02088 0.02119 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02326 0.02383 0.02478 0.02504 0.02517 Eigenvalues --- 0.02724 0.02939 0.03939 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07141 0.07338 Eigenvalues --- 0.07947 0.08365 0.09125 0.11870 0.12707 Eigenvalues --- 0.14211 0.15808 0.15870 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16099 Eigenvalues --- 0.16142 0.16756 0.20178 0.21427 0.22088 Eigenvalues --- 0.22718 0.23006 0.23188 0.23739 0.23818 Eigenvalues --- 0.24025 0.24399 0.24804 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33117 0.34248 0.34730 Eigenvalues --- 0.34949 0.35365 0.35519 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38014 0.40979 Eigenvalues --- 0.41089 0.41391 0.42084 0.42497 0.42970 Eigenvalues --- 0.44026 0.45216 0.45580 0.46210 0.46382 Eigenvalues --- 0.46631 0.47178 0.47474 0.47844 0.49753 Eigenvalues --- 0.50297 0.52079 0.52447 0.52611 0.53458 Eigenvalues --- 0.53977 0.54752 0.55082 0.57035 0.57640 Eigenvalues --- 0.60902 0.67164 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-6.94892715D-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= 8.93653451D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004313 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 3.33857 0.00000 0.00000 0.00000 0.00000 3.33857 R2 3.16845 0.00000 0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 -0.00000 0.00000 0.00000 0.00000 2.54961 R4 2.60348 -0.00000 0.00000 -0.00000 -0.00000 2.60348 R5 1.82366 0.00000 0.00000 0.00000 0.00000 1.82366 R6 2.66043 -0.00000 0.00000 0.00000 0.00000 2.66043 R7 2.56481 0.00000 0.00000 -0.00000 -0.00000 2.56481 R8 2.49036 0.00000 0.00000 0.00000 0.00000 2.49036 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48893 0.00000 0.00000 0.00000 0.00000 2.48893 R11 2.53972 -0.00000 0.00000 -0.00000 -0.00000 2.53972 R12 2.71945 0.00000 0.00000 0.00000 0.00000 2.71945 R13 2.53348 0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.51833 0.00000 0.00000 -0.00000 -0.00000 2.51833 R15 2.19015 -0.00000 0.00000 -0.00000 -0.00000 2.19015 R16 2.03587 0.00000 0.00000 0.00000 0.00000 2.03587 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92227 -0.00000 0.00000 0.00000 0.00000 2.92227 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05588 -0.00000 0.00000 0.00000 0.00000 2.05588 R21 2.93882 0.00000 0.00000 0.00000 0.00000 2.93882 R22 2.78266 -0.00000 0.00000 -0.00000 -0.00000 2.78266 R23 2.63450 0.00000 0.00000 -0.00000 -0.00000 2.63450 R24 2.62786 -0.00000 0.00000 -0.00000 -0.00000 2.62786 R25 2.61310 -0.00000 0.00000 0.00000 0.00000 2.61310 R26 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R27 2.63003 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R28 2.61775 -0.00000 0.00000 -0.00000 -0.00000 2.61775 R29 2.05252 0.00000 0.00000 0.00000 0.00000 2.05252 R30 2.58171 -0.00000 0.00000 -0.00000 -0.00000 2.58171 R31 2.60113 0.00000 0.00000 -0.00000 -0.00000 2.60113 R32 2.04223 0.00000 0.00000 0.00000 0.00000 2.04223 R33 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R34 2.03616 0.00000 0.00000 0.00000 0.00000 2.03616 R35 2.77325 -0.00000 0.00000 -0.00000 -0.00000 2.77325 R36 2.64014 -0.00000 0.00000 -0.00000 -0.00000 2.64014 R37 2.64207 -0.00000 0.00000 -0.00000 -0.00000 2.64207 R38 2.61230 -0.00000 0.00000 0.00000 0.00000 2.61230 R39 2.04110 0.00000 0.00000 0.00000 0.00000 2.04110 R40 2.64058 -0.00000 0.00000 0.00000 0.00000 2.64058 R41 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R42 2.64229 -0.00000 0.00000 0.00000 0.00000 2.64229 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R45 2.04086 -0.00000 0.00000 0.00000 0.00000 2.04086 R46 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 A1 1.55281 0.00000 0.00000 -0.00000 -0.00000 1.55281 A2 1.90712 -0.00000 0.00000 -0.00000 -0.00000 1.90712 A3 1.78887 0.00000 0.00000 0.00000 0.00000 1.78887 A4 1.78510 -0.00000 0.00000 -0.00000 -0.00000 1.78510 A5 1.91589 0.00000 0.00000 0.00000 0.00000 1.91589 A6 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A7 2.25339 -0.00000 0.00000 -0.00000 -0.00000 2.25339 A8 1.95723 0.00000 0.00000 -0.00000 -0.00000 1.95723 A9 2.01034 0.00000 0.00000 0.00000 0.00000 2.01034 A10 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A11 2.12192 0.00000 0.00000 0.00000 0.00000 2.12192 A12 1.92446 -0.00000 0.00000 -0.00000 -0.00000 1.92446 A13 2.21970 0.00000 0.00000 0.00000 0.00000 2.21970 A14 2.13902 0.00000 0.00000 -0.00000 -0.00000 2.13902 A15 1.92989 -0.00000 0.00000 0.00000 0.00000 1.92989 A16 1.87877 0.00000 0.00000 -0.00000 -0.00000 1.87877 A17 1.91740 -0.00000 0.00000 -0.00000 -0.00000 1.91740 A18 1.92798 0.00000 0.00000 -0.00000 -0.00000 1.92798 A19 1.88826 0.00000 0.00000 0.00000 0.00000 1.88826 A20 1.92181 0.00000 0.00000 0.00000 0.00000 1.92181 A21 1.83125 -0.00000 0.00000 0.00000 0.00000 1.83125 A22 1.95281 0.00000 0.00000 0.00000 0.00000 1.95281 A23 1.95658 0.00000 0.00000 -0.00000 -0.00000 1.95658 A24 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A25 1.94803 -0.00000 0.00000 -0.00000 -0.00000 1.94803 A26 1.85764 0.00000 0.00000 0.00000 0.00000 1.85764 A27 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A28 2.12566 -0.00000 0.00000 -0.00000 -0.00000 2.12566 A29 2.06198 0.00000 0.00000 -0.00000 -0.00000 2.06198 A30 2.06487 -0.00000 0.00000 0.00000 0.00000 2.06487 A31 2.13967 0.00000 0.00000 -0.00000 -0.00000 2.13967 A32 2.07712 0.00000 0.00000 -0.00000 -0.00000 2.07712 A33 2.06157 0.00000 0.00000 -0.00000 -0.00000 2.06157 A34 2.08879 -0.00000 0.00000 -0.00000 -0.00000 2.08879 A35 2.13195 -0.00000 0.00000 0.00000 0.00000 2.13195 A36 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A37 2.05453 0.00000 0.00000 0.00000 0.00000 2.05453 A38 2.14004 0.00000 0.00000 0.00000 0.00000 2.14004 A39 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 A40 2.03362 -0.00000 0.00000 0.00000 0.00000 2.03362 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.16342 -0.00000 0.00000 -0.00000 -0.00000 2.16342 A43 2.22609 0.00000 0.00000 0.00000 0.00000 2.22609 A44 2.04278 -0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01429 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2.09488 A64 2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A65 2.09150 -0.00000 0.00000 -0.00000 -0.00000 2.09150 A66 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A67 2.08761 -0.00000 0.00000 -0.00000 -0.00000 2.08761 A68 2.09416 -0.00000 0.00000 0.00000 0.00000 2.09416 A69 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A70 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A71 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A72 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A73 3.14200 -0.00000 0.00000 0.00000 0.00000 3.14200 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00594 -0.00000 0.00000 -0.00000 -0.00000 -0.00594 D2 3.08046 -0.00000 0.00000 -0.00000 -0.00000 3.08046 D3 0.00231 0.00000 0.00000 -0.00000 -0.00000 0.00231 D4 3.13793 0.00000 0.00000 -0.00001 -0.00001 3.13792 D5 -2.84932 0.00000 0.00000 0.00000 0.00000 -2.84931 D6 -0.76889 -0.00000 0.00000 0.00000 0.00000 -0.76889 D7 1.31659 0.00000 0.00000 0.00000 0.00000 1.31659 D8 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D9 3.13666 -0.00000 0.00000 -0.00000 -0.00000 3.13666 D10 -0.01124 -0.00000 0.00000 -0.00000 -0.00000 -0.01124 D11 3.13337 -0.00000 0.00000 -0.00000 -0.00000 3.13337 D12 -0.01275 0.00000 0.00000 0.00000 0.00000 -0.01275 D13 -3.04142 0.00000 0.00000 -0.00000 -0.00000 -3.04142 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00595 D15 -3.12773 0.00000 0.00000 0.00000 0.00000 -3.12773 D16 0.01588 0.00000 0.00000 0.00000 0.00000 0.01589 D17 -3.12856 -0.00000 0.00000 0.00000 0.00000 -3.12856 D18 3.03232 0.00000 0.00000 0.00000 0.00000 3.03233 D19 -0.11212 0.00000 0.00000 0.00000 0.00000 -0.11212 D20 1.76021 0.00000 0.00000 0.00000 0.00000 1.76021 D21 -0.34729 0.00000 0.00000 0.00000 0.00000 -0.34728 D22 -2.43999 0.00000 0.00000 0.00000 0.00000 -2.43999 D23 -1.24429 0.00000 0.00000 0.00000 0.00000 -1.24429 D24 2.93140 0.00000 0.00000 0.00000 0.00000 2.93140 D25 0.83869 0.00000 0.00000 0.00000 0.00000 0.83870 D26 0.00804 0.00000 0.00000 0.00000 0.00000 0.00804 D27 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D45 0.10710 0.00000 0.00000 0.00000 0.00000 0.10711 D46 -3.02571 0.00000 0.00000 0.00000 0.00000 -3.02570 D47 -1.94156 0.00000 0.00000 0.00000 0.00000 -1.94156 D48 1.20882 0.00000 0.00000 0.00000 0.00000 1.20882 D49 2.24751 0.00000 0.00000 0.00000 0.00000 2.24751 D50 -0.88530 0.00000 0.00000 0.00000 0.00000 -0.88530 D51 -3.08673 0.00000 0.00000 0.00000 0.00000 -3.08673 D52 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D53 -0.02846 -0.00000 0.00000 -0.00000 -0.00000 -0.02846 D54 3.05321 -0.00000 0.00000 -0.00000 -0.00000 3.05321 D55 0.03888 -0.00000 0.00000 -0.00000 -0.00000 0.03888 D56 3.13427 -0.00000 0.00000 -0.00000 -0.00000 3.13427 D57 -3.01772 -0.00000 0.00000 -0.00000 -0.00000 -3.01772 D58 0.07767 0.00000 0.00000 -0.00000 -0.00000 0.07767 D59 3.13592 -0.00000 0.00000 -0.00000 -0.00000 3.13592 D60 -0.05089 -0.00000 0.00000 0.00000 0.00000 -0.05089 D61 0.05206 0.00000 0.00000 0.00000 0.00000 0.05206 D62 -3.13475 0.00000 0.00000 0.00000 0.00000 -3.13475 D63 -3.10158 0.00000 0.00000 0.00000 0.00000 -3.10158 D64 0.08206 0.00000 0.00000 -0.00000 -0.00000 0.08206 D65 0.08592 0.00000 0.00000 -0.00000 -0.00000 0.08592 D66 -3.01363 -0.00000 0.00000 -0.00000 -0.00000 -3.01363 D67 -0.03782 0.00000 0.00000 0.00000 0.00000 -0.03782 D68 3.05958 0.00000 0.00000 0.00000 0.00000 3.05958 D69 3.05048 0.00000 0.00000 0.00000 0.00000 3.05048 D70 -0.04363 -0.00000 0.00000 0.00000 0.00000 -0.04363 D71 0.08518 0.00000 0.00000 -0.00000 -0.00000 0.08517 D72 -3.11610 -0.00000 0.00000 -0.00000 -0.00000 -3.11610 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01683 0.00000 0.00000 -0.00000 -0.00000 0.01683 D75 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D76 3.13365 0.00000 0.00000 -0.00000 -0.00000 3.13365 D77 -3.13333 -0.00000 0.00000 0.00001 0.00001 -3.13332 D78 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00141 D79 -3.08876 0.00000 0.00000 0.00007 0.00007 -3.08869 D80 0.05388 0.00000 0.00000 0.00007 0.00007 0.05395 D81 0.06306 0.00000 0.00000 0.00007 0.00007 0.06314 D82 -3.07747 0.00000 0.00000 0.00007 0.00007 -3.07740 D83 -3.13849 -0.00000 0.00000 -0.00000 -0.00000 -3.13849 D84 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D85 0.00205 -0.00000 0.00000 0.00000 0.00000 0.00205 D86 -3.13504 0.00000 0.00000 0.00001 0.00001 -3.13503 D87 3.13865 -0.00000 0.00000 0.00000 0.00000 3.13865 D88 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D89 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D90 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D91 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13655 -0.00000 0.00000 -0.00001 -0.00001 3.13654 D94 -0.00379 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D97 3.13939 -0.00000 0.00000 -0.00000 -0.00000 3.13939 D98 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D106 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000266 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-9.678658D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232973 5.345029 7.761929 2 9 0 -0.190501 7.364974 1.404109 3 9 0 2.984929 10.101590 4.850510 4 8 0 2.750442 5.900376 5.089306 5 1 0 1.807502 5.708608 5.015872 6 7 0 4.881588 6.221698 1.538584 7 7 0 4.823732 8.230819 2.567281 8 7 0 4.701905 7.230217 3.467407 9 7 0 1.897485 7.717779 8.766771 10 7 0 -0.126111 9.166916 15.928875 11 6 0 4.932433 7.573710 1.431016 12 6 0 4.726893 6.044471 2.835259 13 6 0 4.432863 7.515258 4.852071 14 6 0 2.936206 7.293471 5.171723 15 6 0 2.054725 8.057735 4.143421 16 6 0 1.276309 7.346442 3.231452 17 6 0 0.556286 8.057458 2.289040 18 6 0 0.540339 9.448900 2.264290 19 6 0 1.343774 10.158572 3.141662 20 6 0 2.091779 9.443504 4.033641 21 6 0 2.580962 7.822246 6.499323 22 6 0 2.227442 7.106036 7.620354 23 6 0 1.797217 5.503446 9.373217 24 6 0 1.660094 6.849270 9.749258 25 6 0 1.279787 7.324117 11.084756 26 6 0 1.086496 6.437883 12.147356 27 6 0 0.724829 6.907750 13.396102 28 6 0 0.552452 8.280024 13.595323 29 6 0 0.745381 9.175289 12.538744 30 6 0 1.106480 8.695441 11.294960 31 6 0 0.178053 8.769361 14.883572 32 1 0 5.059822 8.087023 0.492436 33 1 0 4.632974 5.108142 3.356890 34 1 0 1.257843 6.267797 3.199751 35 1 0 -0.142530 9.934042 1.572883 36 1 0 2.587619 8.896363 6.618275 37 1 0 1.651068 4.629206 9.985855 38 1 0 1.220141 5.374663 12.011980 39 1 0 0.576819 6.220016 14.215292 40 1 0 0.611274 10.235027 12.697879 41 1 0 1.257269 9.376953 10.471273 42 1 0 4.710498 8.546185 5.035056 43 1 0 5.017459 6.852197 5.486248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097554 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802507 4.447516 4.551040 0.965040 0.000000 6 N 6.820098 5.201082 5.442402 4.153632 4.669561 7 N 6.482606 5.219692 3.477660 4.011248 4.631931 8 N 5.300233 5.311403 3.620188 2.864829 3.618094 9 N 2.598499 7.661132 4.711920 4.189777 4.256067 10 N 9.320467 14.636256 11.544798 11.680801 11.610012 11 C 7.234263 5.127255 4.677167 4.576486 5.108326 12 C 5.566052 5.288921 4.853441 3.001309 3.659334 13 C 4.244606 5.769448 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407841 1.951935 15 C 4.525941 3.608988 2.354272 2.456200 2.518072 16 C 5.044411 2.343300 3.623751 2.777733 2.479682 17 C 6.334119 1.349196 4.078959 4.160386 3.810282 18 C 7.066173 2.369977 3.618088 5.045523 4.813179 19 C 6.731102 3.630053 2.369978 4.889199 4.850761 20 C 5.542343 4.055062 1.377704 3.755267 3.872343 21 C 2.802119 5.818188 2.842038 2.389656 2.695613 22 C 1.766697 6.674968 4.149598 2.851902 2.985377 23 C 1.676672 8.421579 6.558084 4.406595 4.362184 24 C 2.557422 8.563420 6.027479 4.878976 4.871116 25 C 3.983281 9.791749 7.034749 6.335241 6.302357 26 C 4.662693 10.858525 8.382765 7.271430 7.204842 27 C 6.038253 12.035563 9.398713 8.609342 8.534540 28 C 6.742910 12.248061 9.257797 9.101989 9.044021 29 C 6.300934 11.319594 8.061175 8.380897 8.351022 30 C 4.997654 10.063857 6.858335 7.001795 6.988529 31 C 8.164958 13.557435 10.503129 10.525013 10.459197 32 H 8.267717 5.377583 5.230342 5.589802 6.057716 33 H 5.022000 5.672086 5.466395 2.678214 3.331077 34 H 4.755612 2.554570 4.517278 2.435830 1.978159 35 H 8.062651 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103329 2.176102 3.367520 3.652130 37 H 2.407667 9.193593 7.622200 5.176937 5.088252 38 H 4.369170 10.884768 8.760420 7.109262 7.028658 39 H 6.719698 12.885112 10.419441 9.386715 9.295453 40 H 7.134815 11.680294 8.199587 9.014189 8.996257 41 H 4.954690 9.399870 5.924768 6.578884 6.597038 42 H 4.880713 6.212796 2.330436 3.293185 4.059507 43 H 3.899184 6.636991 3.885086 2.490561 3.439895 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961772 6.874577 6.015459 0.000000 10 N 15.518758 14.279686 13.503656 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781471 14.308882 13 C 3.585227 2.425917 1.439071 4.668408 12.091642 14 C 4.258276 3.350298 2.454870 3.766078 11.340366 15 C 4.259973 3.190858 2.854705 4.638497 12.036746 16 C 4.138706 3.715838 3.435679 5.582428 12.903700 17 C 4.758302 4.280019 4.388511 6.623835 13.701885 18 C 5.457832 4.463516 4.867101 6.864465 13.683734 19 C 5.530368 4.019484 4.467484 6.156778 12.909561 20 C 4.938460 3.329322 3.468720 5.041666 12.103394 21 C 5.697681 4.545096 3.747187 2.370522 9.902164 22 C 6.694361 5.791322 4.835841 1.340661 8.877948 23 C 8.450486 7.932157 6.804230 2.298064 7.752216 24 C 8.842343 7.968568 6.989949 1.332645 6.837374 25 C 10.262441 9.269792 8.351270 2.430962 5.370098 26 C 11.269228 10.438361 9.436127 3.704618 4.818498 27 C 12.583722 11.653964 10.700472 4.843756 3.498982 28 C 12.974710 11.826410 10.995214 5.043823 2.586985 29 C 12.117567 10.814575 10.085957 4.204695 3.500366 30 C 10.749777 9.497695 8.737536 2.823694 4.818168 31 C 14.377153 13.174346 12.375905 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865740 16.320041 33 H 2.146638 3.226606 2.126069 6.599994 14.041985 34 H 3.986619 4.119349 3.586008 5.788203 13.128245 35 H 6.246955 5.343553 5.862461 7.799071 14.376483 36 H 6.182183 4.674794 4.144178 2.545855 9.701794 37 H 9.183064 8.835873 7.652648 3.329589 7.685615 38 H 11.127250 10.504563 9.411455 4.059602 5.615661 39 H 13.387680 12.560086 11.556551 5.802916 3.480617 40 H 12.604454 11.153056 10.533933 4.841951 3.481944 41 H 10.143188 8.746792 8.094945 2.463344 5.634118 42 H 4.202122 2.490420 2.046795 4.746050 11.935384 43 H 4.000006 3.233960 2.078026 4.609262 11.868559 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249277 3.197754 1.546400 0.000000 15 C 3.984047 3.592354 2.540080 1.555157 0.000000 16 C 4.081723 3.709262 3.552287 2.553961 1.394116 17 C 4.485630 4.663093 4.678778 3.815436 2.384124 18 C 4.847801 5.426175 5.058392 4.340417 2.785649 19 C 4.741972 5.335279 4.410791 3.855618 2.433616 20 C 4.282418 4.464681 3.141439 2.575060 1.390604 21 C 5.592756 4.603354 2.497442 1.472522 2.425418 22 C 6.770790 5.501937 3.562967 2.556026 3.608964 23 C 8.786019 7.184748 5.606672 4.706807 5.825930 24 C 8.968064 7.606336 5.666941 4.772798 5.748176 25 C 10.324671 9.031846 6.987473 6.140734 7.022881 26 C 11.442084 10.006119 8.098153 7.267249 8.223403 27 C 12.700816 11.326658 9.333758 8.525220 9.418237 28 C 12.948108 11.755962 9.596192 8.809801 9.573123 29 C 11.978234 10.945871 8.685514 7.912897 8.569991 30 C 10.639248 9.576094 7.346323 6.542739 7.242260 31 C 14.317995 13.163542 10.968463 10.203218 10.926076 32 H 1.077335 3.125969 4.441443 5.199539 4.728760 33 H 3.142880 1.075933 2.840743 3.308822 3.995760 34 H 4.282108 3.495288 3.790393 2.785244 2.174722 35 H 5.598799 6.358745 6.126811 5.422442 3.867315 36 H 5.844247 5.198172 2.903765 2.187073 2.666866 37 H 9.624070 7.911681 6.513325 5.650287 6.786146 38 H 11.426886 9.846734 8.134373 7.308612 8.355215 39 H 13.573562 12.114417 10.208655 9.407717 10.344273 40 H 12.357072 11.479127 9.141027 8.408393 8.944433 41 H 9.923949 9.025101 6.717569 5.936746 6.512908 42 H 3.739528 3.331359 1.083224 2.176254 2.843717 43 H 4.119796 2.786503 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550703 4.677725 4.974500 4.273516 2.991215 22 C 4.497212 5.667528 6.084633 5.491587 4.283302 23 C 6.433449 7.632067 8.226980 7.791539 6.642432 24 C 6.547997 7.637601 8.002292 7.396746 6.291636 25 C 7.853337 8.855838 9.102863 8.433918 7.407386 26 C 8.964087 10.004526 10.345990 9.747422 8.710725 27 C 10.189048 11.167679 11.419664 10.775178 9.795626 28 C 10.430982 11.308474 11.391169 10.650547 9.754434 29 C 9.500118 10.312212 10.280142 9.467315 8.615190 30 C 8.177334 9.045237 9.079714 8.286937 7.365946 31 C 11.789944 12.620305 12.642757 11.881130 11.038017 32 H 4.729233 4.848763 5.041816 5.011859 4.815544 33 H 4.036449 5.143749 6.065115 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892157 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948716 4.855136 4.842916 3.902199 2.688040 37 H 7.290115 8.496612 9.169827 8.804049 7.668151 38 H 8.999375 10.108098 10.586738 10.078869 8.998284 39 H 11.063583 12.066984 12.379559 11.778188 10.786659 40 H 9.919649 10.634319 10.463403 9.584554 8.825385 41 H 7.519199 8.317534 8.238552 7.371676 6.491837 42 H 4.060299 5.003692 5.087462 4.185638 2.943757 43 H 4.395974 5.619329 6.096596 5.470389 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792431 3.598290 2.551850 1.467538 0.000000 26 C 6.004179 4.716135 3.012332 2.499826 1.397100 27 C 7.200493 5.971300 4.393824 3.765317 2.413226 28 C 7.394433 6.315386 5.204325 4.250429 2.783114 29 C 6.455594 5.537948 4.960780 3.745437 2.413816 30 C 5.092612 4.157582 3.789332 2.470633 1.398124 31 C 8.773063 7.727935 6.606958 5.678413 4.211122 32 H 6.503656 7.732524 9.807535 9.938760 11.272442 33 H 4.631630 5.287276 6.662880 7.261674 8.710587 34 H 3.879965 4.602662 6.243944 6.587561 7.955476 35 H 6.012229 7.084229 9.178127 8.922913 9.965462 36 H 1.080704 2.083065 4.441432 3.854081 4.912416 37 H 4.818310 3.473109 1.077488 2.232654 2.933935 38 H 6.183194 4.826871 2.704195 2.736409 2.159553 39 H 8.131415 6.855858 5.044654 4.638416 3.393148 40 H 6.937095 6.179308 5.903193 4.610612 3.394477 41 H 4.466057 3.771743 4.062182 2.659465 2.142663 42 H 2.683857 3.863077 6.046909 5.865849 7.061310 43 H 2.811375 3.521794 5.224712 5.426339 6.748051 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423532 13.663362 13.857825 12.841817 11.519272 33 H 9.571730 10.922361 11.468958 10.768542 9.397756 34 H 8.950862 10.230309 10.612000 9.794535 8.452737 35 H 11.205048 12.235165 12.155568 11.027882 9.879926 36 H 6.234439 7.305033 7.293900 6.206737 4.909737 37 H 2.874394 4.204696 5.250113 5.291916 4.306344 38 H 1.080104 2.124025 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256097 9.406227 9.520418 8.510185 7.224792 43 H 7.745611 8.999752 9.366540 8.566510 7.241162 31 32 33 34 35 31 C 0.000000 32 H 15.211906 0.000000 33 H 12.888570 4.154640 0.000000 34 H 11.997310 5.009410 3.572254 0.000000 35 H 13.365392 5.625240 7.019789 4.248423 0.000000 36 H 8.610300 6.655278 5.400993 4.512645 5.829792 37 H 6.580143 10.663072 7.284525 6.992196 10.106254 38 H 4.566832 12.441863 9.307473 8.857454 11.472557 39 H 2.665477 14.556779 11.644464 11.036676 13.196286 40 H 2.667042 13.167245 11.389165 10.313651 11.154566 41 H 4.582822 10.756418 8.957264 7.908343 9.025028 42 H 10.843714 4.579111 3.826538 4.525508 6.120839 43 H 10.742675 5.144391 2.779159 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585166 2.201497 0.000000 39 H 8.301856 4.644656 2.446031 0.000000 40 H 6.531427 6.313594 4.946141 4.292323 0.000000 41 H 4.104435 4.788717 4.288762 4.944385 2.472119 42 H 2.671296 7.015215 8.421319 10.333203 8.852947 43 H 3.371086 6.043239 7.693368 9.814028 9.103055 41 42 43 41 H 0.000000 42 H 6.493645 0.000000 43 H 6.735272 1.779717 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): 0.3356622 0.0584122 0.0556086 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 2821.9890552977 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 = 2821.9538651760 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= -0.000065 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1765. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 932 568. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1272. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2424 2201. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.71D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001231 -0.000000269 -0.000000569 2 9 -0.000001744 0.000002884 0.000000625 3 9 0.000001060 0.000000008 0.000000412 4 8 -0.000001638 0.000000083 -0.000000592 5 1 -0.000001759 0.000000689 -0.000000355 6 7 -0.000002488 -0.000000418 -0.000001130 7 7 -0.000000869 -0.000000652 -0.000000617 8 7 -0.000001233 -0.000000767 -0.000000807 9 7 0.000000600 -0.000000302 0.000000115 10 7 0.000003632 -0.000000760 0.000001052 11 6 -0.000001551 -0.000000435 -0.000000805 12 6 -0.000002150 -0.000000647 -0.000001142 13 6 -0.000000642 -0.000000957 -0.000000693 14 6 -0.000000698 -0.000000036 -0.000000332 15 6 -0.000000482 0.000000700 0.000000168 16 6 -0.000001195 0.000001496 0.000000222 17 6 -0.000001044 0.000002184 0.000000578 18 6 -0.000000157 0.000002189 0.000000918 19 6 0.000000554 0.000001563 0.000000847 20 6 0.000000338 0.000000688 0.000000488 21 6 0.000000030 -0.000000154 -0.000000034 22 6 -0.000000105 -0.000000226 -0.000000115 23 6 -0.000000585 -0.000000373 -0.000000434 24 6 0.000000364 -0.000000367 -0.000000063 25 6 0.000001022 -0.000000467 0.000000181 26 6 0.000000768 -0.000000606 0.000000022 27 6 0.000001421 -0.000000699 0.000000248 28 6 0.000002382 -0.000000617 0.000000653 29 6 0.000002679 -0.000000472 0.000000797 30 6 0.000001995 -0.000000406 0.000000577 31 6 0.000003078 -0.000000698 0.000000874 32 1 -0.000001542 -0.000000279 -0.000000713 33 1 -0.000002629 -0.000000713 -0.000001332 34 1 -0.000001927 0.000001506 -0.000000063 35 1 -0.000000025 0.000002812 0.000001257 36 1 0.000000752 -0.000000210 0.000000199 37 1 -0.000001019 -0.000000428 -0.000000607 38 1 0.000000027 -0.000000646 -0.000000265 39 1 0.000001225 -0.000000788 0.000000116 40 1 0.000003396 -0.000000430 0.000001110 41 1 0.000002200 -0.000000299 0.000000715 42 1 0.000000079 -0.000001188 -0.000000501 43 1 -0.000000890 -0.000001494 -0.000001006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003632 RMS 0.000001161 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 0.000000020 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 DE= 5.91D-12 DEPred=-9.68D-12 R=-6.11D-01 Trust test=-6.11D-01 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00089 0.00346 0.00512 0.00618 0.00961 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01973 0.02088 0.02119 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02326 0.02383 0.02478 0.02504 0.02517 Eigenvalues --- 0.02724 0.02939 0.03939 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07141 0.07338 Eigenvalues --- 0.07947 0.08365 0.09125 0.11870 0.12707 Eigenvalues --- 0.14211 0.15808 0.15870 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16099 Eigenvalues --- 0.16142 0.16756 0.20178 0.21427 0.22088 Eigenvalues --- 0.22718 0.23006 0.23188 0.23739 0.23818 Eigenvalues --- 0.24025 0.24399 0.24804 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33117 0.34248 0.34730 Eigenvalues --- 0.34949 0.35365 0.35519 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38014 0.40979 Eigenvalues --- 0.41089 0.41391 0.42084 0.42497 0.42970 Eigenvalues --- 0.44026 0.45216 0.45580 0.46210 0.46382 Eigenvalues --- 0.46631 0.47178 0.47474 0.47844 0.49753 Eigenvalues --- 0.50297 0.52079 0.52447 0.52611 0.53458 Eigenvalues --- 0.53977 0.54752 0.55082 0.57035 0.57640 Eigenvalues --- 0.60902 0.67164 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-8.82911739D-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: 0.47044 0.52956 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002284 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 3.33857 -0.00000 -0.00000 0.00000 -0.00000 3.33857 R2 3.16845 -0.00000 0.00000 -0.00000 0.00000 3.16845 R3 2.54961 0.00000 -0.00000 -0.00000 -0.00000 2.54961 R4 2.60348 0.00000 0.00000 -0.00000 0.00000 2.60348 R5 1.82366 -0.00000 -0.00000 0.00000 -0.00000 1.82366 R6 2.66043 0.00000 -0.00000 -0.00000 -0.00000 2.66043 R7 2.56481 -0.00000 0.00000 -0.00000 0.00000 2.56481 R8 2.49036 -0.00000 -0.00000 -0.00000 -0.00000 2.49036 R9 2.55377 -0.00000 -0.00000 0.00000 -0.00000 2.55377 R10 2.48893 -0.00000 -0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 0.00000 0.00000 0.00000 0.00000 2.53972 R12 2.71945 -0.00000 -0.00000 0.00000 -0.00000 2.71945 R13 2.53348 -0.00000 -0.00000 0.00000 -0.00000 2.53348 R14 2.51833 -0.00000 0.00000 -0.00000 0.00000 2.51833 R15 2.19015 -0.00000 0.00000 -0.00000 0.00000 2.19015 R16 2.03587 -0.00000 -0.00000 -0.00000 -0.00000 2.03587 R17 2.03322 -0.00000 0.00000 -0.00000 0.00000 2.03322 R18 2.92227 0.00000 -0.00000 0.00000 -0.00000 2.92227 R19 2.04700 -0.00000 -0.00000 0.00000 -0.00000 2.04700 R20 2.05588 0.00000 -0.00000 0.00000 -0.00000 2.05588 R21 2.93882 -0.00000 -0.00000 0.00000 -0.00000 2.93882 R22 2.78266 0.00000 0.00000 0.00000 0.00000 2.78266 R23 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R24 2.62786 0.00000 0.00000 0.00000 0.00000 2.62786 R25 2.61310 0.00000 -0.00000 -0.00000 -0.00000 2.61310 R26 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R27 2.63003 0.00000 0.00000 0.00000 0.00000 2.63003 R28 2.61775 0.00000 0.00000 0.00000 0.00000 2.61775 R29 2.05252 -0.00000 -0.00000 0.00000 -0.00000 2.05252 R30 2.58171 0.00000 0.00000 0.00000 0.00000 2.58171 R31 2.60113 -0.00000 0.00000 0.00000 0.00000 2.60113 R32 2.04223 -0.00000 -0.00000 0.00000 0.00000 2.04223 R33 2.65333 0.00000 0.00000 -0.00000 0.00000 2.65333 R34 2.03616 -0.00000 -0.00000 -0.00000 -0.00000 2.03616 R35 2.77325 0.00000 0.00000 -0.00000 0.00000 2.77325 R36 2.64014 0.00000 0.00000 -0.00000 0.00000 2.64014 R37 2.64207 0.00000 0.00000 -0.00000 0.00000 2.64207 R38 2.61230 0.00000 -0.00000 0.00000 -0.00000 2.61230 R39 2.04110 -0.00000 -0.00000 -0.00000 -0.00000 2.04110 R40 2.64058 0.00000 -0.00000 0.00000 -0.00000 2.64058 R41 2.04052 -0.00000 -0.00000 0.00000 -0.00000 2.04052 R42 2.64229 0.00000 -0.00000 0.00000 0.00000 2.64229 R43 2.69855 0.00000 -0.00000 0.00000 -0.00000 2.69855 R44 2.61004 0.00000 -0.00000 0.00000 -0.00000 2.61004 R45 2.04086 0.00000 -0.00000 0.00000 -0.00000 2.04086 R46 2.04025 -0.00000 -0.00000 -0.00000 -0.00000 2.04025 A1 1.55281 -0.00000 0.00000 -0.00000 0.00000 1.55281 A2 1.90712 0.00000 0.00000 -0.00000 0.00000 1.90712 A3 1.78887 -0.00000 -0.00000 0.00000 -0.00000 1.78887 A4 1.78510 0.00000 0.00000 -0.00000 0.00000 1.78510 A5 1.91589 -0.00000 -0.00000 0.00000 -0.00000 1.91589 A6 2.10724 -0.00000 -0.00000 0.00000 -0.00000 2.10724 A7 2.25339 0.00000 0.00000 0.00000 0.00000 2.25339 A8 1.95723 -0.00000 0.00000 0.00000 0.00000 1.95723 A9 2.01034 -0.00000 -0.00000 0.00000 -0.00000 2.01034 A10 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 -0.00000 -0.00000 -0.00000 -0.00000 2.12192 A12 1.92446 0.00000 0.00000 -0.00000 0.00000 1.92446 A13 2.21970 -0.00000 -0.00000 0.00000 -0.00000 2.21970 A14 2.13902 -0.00000 0.00000 -0.00000 0.00000 2.13902 A15 1.92989 0.00000 -0.00000 -0.00000 -0.00000 1.92989 A16 1.87877 -0.00000 0.00000 0.00000 0.00000 1.87877 A17 1.91740 0.00000 0.00000 0.00000 0.00000 1.91740 A18 1.92798 -0.00000 0.00000 -0.00000 0.00000 1.92798 A19 1.88826 -0.00000 -0.00000 0.00000 -0.00000 1.88826 A20 1.92181 -0.00000 -0.00000 0.00000 -0.00000 1.92181 A21 1.83125 0.00000 -0.00000 0.00000 -0.00000 1.83125 A22 1.95281 -0.00000 -0.00000 0.00000 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0.00000 2.10828 A60 2.07166 -0.00000 -0.00000 -0.00000 -0.00000 2.07165 A61 2.08848 0.00000 0.00000 -0.00000 0.00000 2.08848 A62 2.09983 -0.00000 -0.00000 0.00000 -0.00000 2.09983 A63 2.09488 -0.00000 0.00000 -0.00000 0.00000 2.09488 A64 2.09907 -0.00000 -0.00000 -0.00000 -0.00000 2.09907 A65 2.09150 0.00000 0.00000 0.00000 0.00000 2.09150 A66 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A67 2.08761 -0.00000 0.00000 -0.00000 0.00000 2.08761 A68 2.09416 0.00000 -0.00000 -0.00000 -0.00000 2.09416 A69 2.10141 -0.00000 -0.00000 0.00000 0.00000 2.10141 A70 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A71 2.07958 -0.00000 -0.00000 0.00000 -0.00000 2.07958 A72 2.09930 -0.00000 -0.00000 -0.00000 -0.00000 2.09930 A73 3.14200 0.00000 -0.00000 0.00000 -0.00000 3.14200 A74 3.14126 -0.00000 -0.00000 -0.00000 -0.00000 3.14126 D1 -0.00594 0.00000 0.00000 -0.00000 0.00000 -0.00594 D2 3.08046 0.00000 0.00000 -0.00000 0.00000 3.08046 D3 0.00231 -0.00000 0.00000 0.00000 0.00000 0.00231 D4 3.13792 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0.00000 0.00000 0.00000 0.07767 D59 3.13592 0.00000 0.00000 0.00000 0.00000 3.13592 D60 -0.05089 0.00000 -0.00000 0.00000 -0.00000 -0.05089 D61 0.05206 -0.00000 -0.00000 0.00000 -0.00000 0.05206 D62 -3.13475 -0.00000 -0.00000 0.00000 -0.00000 -3.13475 D63 -3.10158 -0.00000 -0.00000 -0.00000 -0.00000 -3.10158 D64 0.08206 -0.00000 0.00000 -0.00000 0.00000 0.08206 D65 0.08592 -0.00000 0.00000 -0.00000 0.00000 0.08592 D66 -3.01363 0.00000 0.00000 -0.00000 0.00000 -3.01363 D67 -0.03782 -0.00000 -0.00000 0.00000 -0.00000 -0.03782 D68 3.05958 -0.00000 -0.00000 0.00000 -0.00000 3.05958 D69 3.05048 0.00000 -0.00000 0.00000 -0.00000 3.05048 D70 -0.04363 0.00000 -0.00000 -0.00000 -0.00000 -0.04363 D71 0.08517 -0.00000 0.00000 -0.00000 0.00000 0.08518 D72 -3.11610 0.00000 0.00000 -0.00000 0.00000 -3.11610 D73 -3.06508 -0.00000 0.00000 -0.00000 0.00000 -3.06508 D74 0.01683 -0.00000 0.00000 -0.00000 0.00000 0.01683 D75 0.00174 -0.00000 -0.00000 -0.00000 -0.00000 0.00174 D76 3.13365 -0.00000 0.00000 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0.00000 -0.00000 0.00000 -0.00380 D95 -0.00096 0.00000 0.00000 -0.00000 0.00000 -0.00096 D96 3.14090 0.00000 -0.00000 -0.00000 -0.00000 3.14090 D97 3.13939 0.00000 0.00000 -0.00000 0.00000 3.13939 D98 -0.00194 0.00000 0.00000 -0.00000 0.00000 -0.00193 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D103 0.00035 -0.00000 -0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 0.00000 -0.00000 0.00000 -0.00000 3.14051 D105 -3.14053 -0.00000 -0.00000 -0.00000 -0.00000 -3.14053 D106 -0.00037 0.00000 -0.00000 0.00000 -0.00000 -0.00037 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=-8.826056D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232988 5.345030 7.761932 2 9 0 -0.190507 7.364957 1.404118 3 9 0 2.984921 10.101591 4.850508 4 8 0 2.750453 5.900376 5.089308 5 1 0 1.807514 5.708604 5.015877 6 7 0 4.881589 6.221706 1.538580 7 7 0 4.823725 8.230828 2.567277 8 7 0 4.701906 7.230225 3.467404 9 7 0 1.897488 7.717778 8.766771 10 7 0 -0.126121 9.166919 15.928871 11 6 0 4.932426 7.573718 1.431011 12 6 0 4.726899 6.044479 2.835256 13 6 0 4.432866 7.515266 4.852069 14 6 0 2.936210 7.293472 5.171724 15 6 0 2.054724 8.057731 4.143423 16 6 0 1.276309 7.346433 3.231457 17 6 0 0.556280 8.057445 2.289046 18 6 0 0.540327 9.448888 2.264294 19 6 0 1.343761 10.158564 3.141664 20 6 0 2.091771 9.443500 4.033641 21 6 0 2.580967 7.822247 6.499323 22 6 0 2.227450 7.106035 7.620355 23 6 0 1.797229 5.503446 9.373219 24 6 0 1.660100 6.849269 9.749259 25 6 0 1.279789 7.324117 11.084756 26 6 0 1.086457 6.437881 12.147346 27 6 0 0.724787 6.907748 13.396091 28 6 0 0.552448 8.280026 13.595321 29 6 0 0.745418 9.175293 12.538751 30 6 0 1.106519 8.695444 11.294968 31 6 0 0.178045 8.769363 14.883568 32 1 0 5.059810 8.087032 0.492431 33 1 0 4.632986 5.108150 3.356888 34 1 0 1.257847 6.267788 3.199757 35 1 0 -0.142547 9.934025 1.572890 36 1 0 2.587619 8.896363 6.618275 37 1 0 1.651087 4.629205 9.985857 38 1 0 1.220070 5.374658 12.011964 39 1 0 0.576745 6.220012 14.215273 40 1 0 0.611340 10.235034 12.697892 41 1 0 1.257340 9.376959 10.471289 42 1 0 4.710497 8.546193 5.035052 43 1 0 5.017467 6.852207 5.486244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097551 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802505 4.447515 4.551040 0.965040 0.000000 6 N 6.820099 5.201082 5.442400 4.153633 4.669561 7 N 6.482607 5.219692 3.477657 4.011247 4.631931 8 N 5.300235 5.311403 3.620187 2.864829 3.618095 9 N 2.598499 7.661127 4.711920 4.189777 4.256064 10 N 9.320468 14.636245 11.544796 11.680800 11.610010 11 C 7.234264 5.127255 4.677165 4.576486 5.108326 12 C 5.566054 5.288922 4.853440 3.001309 3.659335 13 C 4.244608 5.769448 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407840 1.951935 15 C 4.525940 3.608988 2.354272 2.456200 2.518072 16 C 5.044409 2.343300 3.623751 2.777732 2.479681 17 C 6.334116 1.349196 4.078959 4.160386 3.810282 18 C 7.066171 2.369977 3.618088 5.045523 4.813179 19 C 6.731100 3.630053 2.369978 4.889199 4.850761 20 C 5.542342 4.055062 1.377705 3.755267 3.872343 21 C 2.802119 5.818187 2.842038 2.389656 2.695613 22 C 1.766696 6.674965 4.149599 2.851902 2.985376 23 C 1.676672 8.421573 6.558084 4.406595 4.362182 24 C 2.557422 8.563413 6.027479 4.878976 4.871114 25 C 3.983282 9.791741 7.034749 6.335241 6.302354 26 C 4.662694 10.858502 8.382767 7.271430 7.204833 27 C 6.038254 12.035540 9.398714 8.609341 8.534532 28 C 6.742911 12.248051 9.257796 9.101989 9.044018 29 C 6.300935 11.319599 8.061172 8.380897 8.351025 30 C 4.997655 10.063865 6.858331 7.001795 6.988533 31 C 8.164959 13.557425 10.503128 10.525013 10.459194 32 H 8.267717 5.377583 5.230339 5.589801 6.057715 33 H 5.022003 5.672087 5.466395 2.678215 3.331079 34 H 4.755609 2.554570 4.517278 2.435830 1.978158 35 H 8.062648 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103329 2.176103 3.367520 3.652130 37 H 2.407666 9.193588 7.622200 5.176936 5.088249 38 H 4.369171 10.884733 8.760425 7.109262 7.028644 39 H 6.719699 12.885080 10.419443 9.386715 9.295441 40 H 7.134815 11.680310 8.199582 9.014190 8.996264 41 H 4.954690 9.399894 5.924762 6.578885 6.597048 42 H 4.880714 6.212797 2.330436 3.293185 4.059507 43 H 3.899187 6.636991 3.885086 2.490561 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961773 6.874577 6.015460 0.000000 10 N 15.518759 14.279686 13.503658 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781472 14.308885 13 C 3.585227 2.425917 1.439071 4.668410 12.091645 14 C 4.258276 3.350297 2.454870 3.766078 11.340365 15 C 4.259972 3.190857 2.854705 4.638495 12.036742 16 C 4.138706 3.715838 3.435679 5.582425 12.903693 17 C 4.758302 4.280018 4.388512 6.623831 13.701876 18 C 5.457831 4.463515 4.867101 6.864461 13.683724 19 C 5.530367 4.019482 4.467484 6.156775 12.909553 20 C 4.938458 3.329320 3.468720 5.041665 12.103389 21 C 5.697680 4.545095 3.747187 2.370522 9.902163 22 C 6.694362 5.791321 4.835842 1.340661 8.877948 23 C 8.450487 7.932158 6.804232 2.298064 7.752218 24 C 8.842345 7.968569 6.989951 1.332645 6.837375 25 C 10.262443 9.269793 8.351273 2.430962 5.370098 26 C 11.269236 10.438370 9.436137 3.704618 4.818498 27 C 12.583728 11.653971 10.700481 4.843757 3.498982 28 C 12.974711 11.826410 10.995216 5.043823 2.586985 29 C 12.117563 10.814569 10.085952 4.204693 3.500366 30 C 10.749773 9.497688 8.737530 2.823693 4.818168 31 C 14.377155 13.174346 12.375907 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865739 16.320040 33 H 2.146638 3.226606 2.126069 6.599996 14.041989 34 H 3.986620 4.119349 3.586009 5.788200 13.128239 35 H 6.246954 5.343552 5.862461 7.799066 14.376471 36 H 6.182183 4.674793 4.144178 2.545855 9.701793 37 H 9.183065 8.835873 7.652649 3.329590 7.685618 38 H 11.127263 10.504578 9.411473 4.059604 5.615660 39 H 13.387690 12.560097 11.556565 5.802917 3.480617 40 H 12.604446 11.153044 10.533922 4.841949 3.481945 41 H 10.143179 8.746778 8.094931 2.463341 5.634118 42 H 4.202122 2.490420 2.046795 4.746052 11.935386 43 H 4.000006 3.233961 2.078026 4.609266 11.868565 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249276 3.197754 1.546399 0.000000 15 C 3.984046 3.592354 2.540080 1.555157 0.000000 16 C 4.081722 3.709263 3.552287 2.553961 1.394116 17 C 4.485629 4.663093 4.678778 3.815436 2.384124 18 C 4.847799 5.426175 5.058392 4.340417 2.785649 19 C 4.741970 5.335279 4.410792 3.855618 2.433616 20 C 4.282416 4.464680 3.141439 2.575060 1.390604 21 C 5.592755 4.603355 2.497442 1.472522 2.425417 22 C 6.770790 5.501938 3.562968 2.556026 3.608963 23 C 8.786020 7.184751 5.606675 4.706807 5.825928 24 C 8.968065 7.606338 5.666944 4.772798 5.748173 25 C 10.324672 9.031849 6.987476 6.140734 7.022878 26 C 11.442091 10.006129 8.098166 7.267251 8.223396 27 C 12.700822 11.326667 9.333769 8.525221 9.418230 28 C 12.948108 11.755965 9.596195 8.809801 9.573119 29 C 11.978229 10.945867 8.685508 7.912895 8.569991 30 C 10.639242 9.576090 7.346316 6.542738 7.242262 31 C 14.317995 13.163544 10.968466 10.203218 10.926072 32 H 1.077335 3.125969 4.441443 5.199538 4.728758 33 H 3.142880 1.075933 2.840743 3.308823 3.995761 34 H 4.282108 3.495289 3.790393 2.785244 2.174722 35 H 5.598798 6.358745 6.126812 5.422442 3.867315 36 H 5.844246 5.198172 2.903765 2.187073 2.666865 37 H 9.624071 7.911683 6.513327 5.650287 6.786144 38 H 11.426899 9.846750 8.134394 7.308616 8.355205 39 H 13.573571 12.114429 10.208671 9.407719 10.344264 40 H 12.357062 11.479119 9.141015 8.408390 8.944436 41 H 9.923938 9.025091 6.717552 5.936743 6.512915 42 H 3.739528 3.331358 1.083224 2.176254 2.843717 43 H 4.119797 2.786502 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550702 4.677724 4.974499 4.273515 2.991215 22 C 4.497210 5.667526 6.084631 5.491585 4.283301 23 C 6.433445 7.632062 8.226975 7.791536 6.642430 24 C 6.547993 7.637596 8.002287 7.396743 6.291634 25 C 7.853332 8.855831 9.102857 8.433913 7.407383 26 C 8.964073 10.004507 10.345972 9.747410 8.710719 27 C 10.189034 11.167660 11.419646 10.775166 9.795619 28 C 10.430976 11.308466 11.391161 10.650541 9.754430 29 C 9.500121 10.312216 10.280145 9.467316 8.615190 30 C 8.177339 9.045243 9.079720 8.286939 7.365947 31 C 11.789937 12.620296 12.642748 11.881123 11.038013 32 H 4.729232 4.848761 5.041814 5.011857 4.815541 33 H 4.036450 5.143750 6.065116 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948716 4.855135 4.842916 3.902199 2.688039 37 H 7.290111 8.496607 9.169823 8.804046 7.668149 38 H 8.999354 10.108071 10.586711 10.078853 8.998276 39 H 11.063564 12.066958 12.379534 11.778171 10.786650 40 H 9.919658 10.634331 10.463414 9.584560 8.825387 41 H 7.519213 8.317553 8.238570 7.371687 6.491842 42 H 4.060299 5.003693 5.087463 4.185639 2.943758 43 H 4.395974 5.619329 6.096596 5.470390 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792430 3.598290 2.551851 1.467538 0.000000 26 C 6.004181 4.716136 3.012332 2.499826 1.397100 27 C 7.200494 5.971301 4.393825 3.765318 2.413226 28 C 7.394432 6.315386 5.204327 4.250429 2.783114 29 C 6.455591 5.537947 4.960782 3.745437 2.413816 30 C 5.092610 4.157581 3.789334 2.470634 1.398124 31 C 8.773062 7.727935 6.606960 5.678414 4.211122 32 H 6.503655 7.732524 9.807536 9.938760 11.272442 33 H 4.631631 5.287278 6.662884 7.261677 8.710591 34 H 3.879964 4.602660 6.243940 6.587556 7.955471 35 H 6.012228 7.084226 9.178121 8.922907 9.965454 36 H 1.080704 2.083065 4.441432 3.854082 4.912416 37 H 4.818310 3.473108 1.077488 2.232654 2.933937 38 H 6.183198 4.826874 2.704195 2.736410 2.159553 39 H 8.131417 6.855859 5.044654 4.638417 3.393148 40 H 6.937091 6.179306 5.903195 4.610612 3.394477 41 H 4.466053 3.771741 4.062184 2.659465 2.142663 42 H 2.683857 3.863078 6.046911 5.865852 7.061313 43 H 2.811376 3.521797 5.224716 5.426344 6.748056 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423538 13.663366 13.857824 12.841812 11.519266 33 H 9.571740 10.922371 11.468962 10.768540 9.397753 34 H 8.950847 10.230295 10.611995 9.794538 8.452742 35 H 11.205026 12.235143 12.155558 11.027886 9.879932 36 H 6.234441 7.305034 7.293899 6.206734 4.909734 37 H 2.874395 4.204698 5.250117 5.291920 4.306347 38 H 1.080104 2.124025 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256111 9.406240 9.520421 8.510177 7.224782 43 H 7.745630 8.999770 9.366545 8.566503 7.241153 31 32 33 34 35 31 C 0.000000 32 H 15.211905 0.000000 33 H 12.888574 4.154640 0.000000 34 H 11.997304 5.009410 3.572256 0.000000 35 H 13.365380 5.625238 7.019790 4.248423 0.000000 36 H 8.610299 6.655277 5.400994 4.512645 5.829791 37 H 6.580147 10.663072 7.284528 6.992192 10.106249 38 H 4.566832 12.441874 9.307490 8.857432 11.472525 39 H 2.665477 14.556787 11.644478 11.036656 13.196255 40 H 2.667042 13.167236 11.389159 10.313660 11.154579 41 H 4.582822 10.756407 8.957255 7.908357 9.025050 42 H 10.843716 4.579111 3.826537 4.525509 6.120840 43 H 10.742680 5.144391 2.779158 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585171 2.201495 0.000000 39 H 8.301859 4.644657 2.446030 0.000000 40 H 6.531422 6.313598 4.946141 4.292323 0.000000 41 H 4.104428 4.788720 4.288762 4.944385 2.472119 42 H 2.671296 7.015216 8.421343 10.333222 8.852931 43 H 3.371087 6.043241 7.693399 9.814053 9.103040 41 42 43 41 H 0.000000 42 H 6.493622 0.000000 43 H 6.735250 1.779717 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): 0.3356620 0.0584122 0.0556087 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 2821.9891811653 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 = 2821.9539910420 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= 0.000035 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2125. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2001 738. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2679. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 3313 2645. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.48D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001203 -0.000000258 -0.000000588 2 9 -0.000001741 0.000002891 0.000000626 3 9 0.000001006 -0.000000038 0.000000367 4 8 -0.000001621 0.000000069 -0.000000590 5 1 -0.000001762 0.000000704 -0.000000363 6 7 -0.000002440 -0.000000429 -0.000001125 7 7 -0.000000843 -0.000000636 -0.000000614 8 7 -0.000001229 -0.000000791 -0.000000824 9 7 0.000000624 -0.000000287 0.000000111 10 7 0.000003632 -0.000000756 0.000001067 11 6 -0.000001598 -0.000000425 -0.000000805 12 6 -0.000002182 -0.000000648 -0.000001127 13 6 -0.000000642 -0.000000955 -0.000000672 14 6 -0.000000693 -0.000000081 -0.000000293 15 6 -0.000000505 0.000000790 0.000000138 16 6 -0.000001228 0.000001486 0.000000191 17 6 -0.000001036 0.000002174 0.000000584 18 6 -0.000000141 0.000002211 0.000000933 19 6 0.000000589 0.000001439 0.000000898 20 6 0.000000381 0.000000788 0.000000492 21 6 0.000000033 -0.000000164 -0.000000061 22 6 -0.000000104 -0.000000215 -0.000000148 23 6 -0.000000639 -0.000000372 -0.000000404 24 6 0.000000343 -0.000000382 -0.000000030 25 6 0.000001040 -0.000000468 0.000000189 26 6 0.000000776 -0.000000603 0.000000032 27 6 0.000001442 -0.000000662 0.000000252 28 6 0.000002382 -0.000000611 0.000000645 29 6 0.000002649 -0.000000494 0.000000820 30 6 0.000001979 -0.000000402 0.000000590 31 6 0.000003085 -0.000000713 0.000000828 32 1 -0.000001537 -0.000000279 -0.000000716 33 1 -0.000002634 -0.000000712 -0.000001333 34 1 -0.000001929 0.000001505 -0.000000066 35 1 -0.000000035 0.000002820 0.000001245 36 1 0.000000761 -0.000000202 0.000000201 37 1 -0.000001023 -0.000000436 -0.000000585 38 1 0.000000051 -0.000000659 -0.000000277 39 1 0.000001237 -0.000000788 0.000000118 40 1 0.000003386 -0.000000439 0.000001103 41 1 0.000002185 -0.000000298 0.000000703 42 1 0.000000075 -0.000001181 -0.000000501 43 1 -0.000000890 -0.000001491 -0.000001012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003632 RMS 0.000001160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000034 RMS 0.000000007 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 DE= 5.91D-12 DEPred=-8.83D-12 R=-6.70D-01 Trust test=-6.70D-01 RLast= 7.51D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00089 0.00346 0.00512 0.00618 0.00961 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01973 0.02088 0.02119 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02326 0.02383 0.02478 0.02504 0.02517 Eigenvalues --- 0.02724 0.02939 0.03939 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07141 0.07338 Eigenvalues --- 0.07947 0.08365 0.09125 0.11870 0.12707 Eigenvalues --- 0.14211 0.15808 0.15870 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16099 Eigenvalues --- 0.16142 0.16756 0.20178 0.21427 0.22088 Eigenvalues --- 0.22718 0.23006 0.23188 0.23739 0.23818 Eigenvalues --- 0.24025 0.24399 0.24804 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33117 0.34248 0.34730 Eigenvalues --- 0.34949 0.35365 0.35519 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38014 0.40979 Eigenvalues --- 0.41089 0.41391 0.42084 0.42497 0.42970 Eigenvalues --- 0.44026 0.45216 0.45580 0.46210 0.46382 Eigenvalues --- 0.46631 0.47178 0.47474 0.47844 0.49753 Eigenvalues --- 0.50297 0.52079 0.52447 0.52611 0.53458 Eigenvalues --- 0.53977 0.54752 0.55082 0.57035 0.57640 Eigenvalues --- 0.60902 0.67164 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-1.03551965D-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= 8.93653451D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001598 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 3.33857 0.00000 0.00000 0.00000 0.00000 3.33857 R2 3.16845 0.00000 0.00000 0.00000 0.00000 3.16845 R3 2.54961 0.00000 0.00000 0.00000 0.00000 2.54961 R4 2.60348 -0.00000 0.00000 -0.00000 -0.00000 2.60348 R5 1.82366 -0.00000 0.00000 0.00000 0.00000 1.82366 R6 2.66043 0.00000 0.00000 0.00000 0.00000 2.66043 R7 2.56481 0.00000 0.00000 -0.00000 -0.00000 2.56481 R8 2.49036 -0.00000 0.00000 0.00000 0.00000 2.49036 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48893 0.00000 0.00000 0.00000 0.00000 2.48893 R11 2.53972 0.00000 0.00000 -0.00000 -0.00000 2.53972 R12 2.71945 0.00000 0.00000 0.00000 0.00000 2.71945 R13 2.53348 0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.51833 0.00000 0.00000 -0.00000 -0.00000 2.51833 R15 2.19015 0.00000 0.00000 0.00000 0.00000 2.19015 R16 2.03587 0.00000 0.00000 0.00000 0.00000 2.03587 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92227 -0.00000 0.00000 0.00000 0.00000 2.92227 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05588 -0.00000 0.00000 0.00000 0.00000 2.05588 R21 2.93882 0.00000 0.00000 0.00000 0.00000 2.93882 R22 2.78266 0.00000 0.00000 -0.00000 -0.00000 2.78266 R23 2.63450 0.00000 0.00000 -0.00000 -0.00000 2.63450 R24 2.62786 -0.00000 0.00000 -0.00000 -0.00000 2.62786 R25 2.61310 -0.00000 0.00000 0.00000 0.00000 2.61310 R26 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R27 2.63003 0.00000 0.00000 -0.00000 -0.00000 2.63003 R28 2.61775 0.00000 0.00000 0.00000 0.00000 2.61775 R29 2.05252 0.00000 0.00000 0.00000 0.00000 2.05252 R30 2.58171 -0.00000 0.00000 -0.00000 -0.00000 2.58171 R31 2.60113 -0.00000 0.00000 -0.00000 -0.00000 2.60113 R32 2.04223 -0.00000 0.00000 -0.00000 -0.00000 2.04223 R33 2.65333 0.00000 0.00000 -0.00000 -0.00000 2.65333 R34 2.03616 0.00000 0.00000 0.00000 0.00000 2.03616 R35 2.77325 -0.00000 0.00000 -0.00000 -0.00000 2.77325 R36 2.64014 -0.00000 0.00000 -0.00000 -0.00000 2.64014 R37 2.64207 0.00000 0.00000 -0.00000 -0.00000 2.64207 R38 2.61230 -0.00000 0.00000 0.00000 0.00000 2.61230 R39 2.04110 0.00000 0.00000 0.00000 0.00000 2.04110 R40 2.64058 -0.00000 0.00000 -0.00000 -0.00000 2.64058 R41 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R42 2.64229 -0.00000 0.00000 -0.00000 -0.00000 2.64229 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R45 2.04086 -0.00000 0.00000 -0.00000 -0.00000 2.04086 R46 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 A1 1.55281 0.00000 0.00000 -0.00000 -0.00000 1.55281 A2 1.90712 -0.00000 0.00000 -0.00000 -0.00000 1.90712 A3 1.78887 0.00000 0.00000 0.00000 0.00000 1.78887 A4 1.78510 -0.00000 0.00000 -0.00000 -0.00000 1.78510 A5 1.91589 0.00000 0.00000 0.00000 0.00000 1.91589 A6 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A7 2.25339 -0.00000 0.00000 0.00000 0.00000 2.25339 A8 1.95723 0.00000 0.00000 -0.00000 -0.00000 1.95723 A9 2.01034 0.00000 0.00000 0.00000 0.00000 2.01034 A10 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A11 2.12192 0.00000 0.00000 -0.00000 -0.00000 2.12192 A12 1.92446 0.00000 0.00000 -0.00000 -0.00000 1.92446 A13 2.21970 0.00000 0.00000 0.00000 0.00000 2.21970 A14 2.13902 -0.00000 0.00000 -0.00000 -0.00000 2.13902 A15 1.92989 -0.00000 0.00000 0.00000 0.00000 1.92989 A16 1.87877 0.00000 0.00000 -0.00000 -0.00000 1.87877 A17 1.91740 -0.00000 0.00000 0.00000 0.00000 1.91740 A18 1.92798 0.00000 0.00000 -0.00000 -0.00000 1.92798 A19 1.88826 -0.00000 0.00000 0.00000 0.00000 1.88826 A20 1.92181 0.00000 0.00000 0.00000 0.00000 1.92181 A21 1.83125 -0.00000 0.00000 0.00000 0.00000 1.83125 A22 1.95281 0.00000 0.00000 0.00000 0.00000 1.95281 A23 1.95658 -0.00000 0.00000 -0.00000 -0.00000 1.95658 A24 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A25 1.94803 0.00000 0.00000 -0.00000 -0.00000 1.94803 A26 1.85764 -0.00000 0.00000 0.00000 0.00000 1.85764 A27 2.09242 0.00000 0.00000 -0.00000 -0.00000 2.09242 A28 2.12566 -0.00000 0.00000 -0.00000 -0.00000 2.12566 A29 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 A30 2.06487 -0.00000 0.00000 0.00000 0.00000 2.06487 A31 2.13967 0.00000 0.00000 -0.00000 -0.00000 2.13967 A32 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A33 2.06157 0.00000 0.00000 0.00000 0.00000 2.06157 A34 2.08879 0.00000 0.00000 0.00000 0.00000 2.08879 A35 2.13195 -0.00000 0.00000 -0.00000 -0.00000 2.13195 A36 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A37 2.05453 0.00000 0.00000 0.00000 0.00000 2.05453 A38 2.14004 0.00000 0.00000 0.00000 0.00000 2.14004 A39 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 A40 2.03362 -0.00000 0.00000 0.00000 0.00000 2.03362 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.16342 -0.00000 0.00000 -0.00000 -0.00000 2.16342 A43 2.22609 -0.00000 0.00000 -0.00000 -0.00000 2.22609 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01429 0.00000 0.00000 -0.00000 -0.00000 2.01429 A46 1.96825 -0.00000 0.00000 0.00000 0.00000 1.96825 A47 2.19335 -0.00000 0.00000 -0.00000 -0.00000 2.19335 A48 2.12024 0.00000 0.00000 -0.00000 -0.00000 2.12024 A49 1.95338 -0.00000 0.00000 -0.00000 -0.00000 1.95338 A50 2.10018 -0.00000 0.00000 0.00000 0.00000 2.10018 A51 2.22961 0.00000 0.00000 -0.00000 -0.00000 2.22961 A52 1.99306 -0.00000 0.00000 0.00000 0.00000 1.99306 A53 2.10157 0.00000 0.00000 0.00000 0.00000 2.10157 A54 2.18851 -0.00000 0.00000 -0.00000 -0.00000 2.18851 A55 2.12087 0.00000 0.00000 -0.00000 -0.00000 2.12087 A56 2.07865 0.00000 0.00000 0.00000 0.00000 2.07865 A57 2.08366 -0.00000 0.00000 0.00000 0.00000 2.08366 A58 2.10324 -0.00000 0.00000 -0.00000 -0.00000 2.10324 A59 2.10828 0.00000 0.00000 -0.00000 -0.00000 2.10828 A60 2.07165 0.00000 0.00000 0.00000 0.00000 2.07166 A61 2.08848 0.00000 0.00000 -0.00000 -0.00000 2.08848 A62 2.09983 -0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09488 0.00000 0.00000 -0.00000 -0.00000 2.09488 A64 2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A65 2.09150 -0.00000 0.00000 -0.00000 -0.00000 2.09150 A66 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A67 2.08761 0.00000 0.00000 -0.00000 -0.00000 2.08761 A68 2.09416 0.00000 0.00000 0.00000 0.00000 2.09416 A69 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A70 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A71 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A73 3.14200 -0.00000 0.00000 0.00000 0.00000 3.14200 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00594 -0.00000 0.00000 -0.00000 -0.00000 -0.00594 D2 3.08046 -0.00000 0.00000 -0.00000 -0.00000 3.08046 D3 0.00231 0.00000 0.00000 -0.00000 -0.00000 0.00231 D4 3.13792 0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.84931 0.00000 0.00000 -0.00000 -0.00000 -2.84931 D6 -0.76889 -0.00000 0.00000 -0.00000 -0.00000 -0.76889 D7 1.31659 0.00000 0.00000 0.00000 0.00000 1.31659 D8 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D9 3.13666 -0.00000 0.00000 -0.00000 -0.00000 3.13666 D10 -0.01124 -0.00000 0.00000 -0.00000 -0.00000 -0.01124 D11 3.13337 -0.00000 0.00000 -0.00000 -0.00000 3.13337 D12 -0.01275 -0.00000 0.00000 0.00000 0.00000 -0.01275 D13 -3.04142 -0.00000 0.00000 -0.00000 -0.00000 -3.04142 D14 0.00595 0.00000 0.00000 -0.00000 -0.00000 0.00595 D15 -3.12773 0.00000 0.00000 0.00000 0.00000 -3.12773 D16 0.01589 0.00000 0.00000 -0.00000 -0.00000 0.01589 D17 -3.12856 0.00000 0.00000 0.00000 0.00000 -3.12856 D18 3.03232 0.00000 0.00000 0.00000 0.00000 3.03233 D19 -0.11212 0.00000 0.00000 0.00000 0.00000 -0.11212 D20 1.76021 0.00000 0.00000 0.00000 0.00000 1.76021 D21 -0.34729 0.00000 0.00000 0.00000 0.00000 -0.34728 D22 -2.43999 -0.00000 0.00000 0.00000 0.00000 -2.43999 D23 -1.24429 0.00000 0.00000 0.00000 0.00000 -1.24429 D24 2.93140 0.00000 0.00000 0.00000 0.00000 2.93140 D25 0.83869 -0.00000 0.00000 0.00000 0.00000 0.83870 D26 0.00804 0.00000 0.00000 0.00000 0.00000 0.00804 D27 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D45 0.10710 0.00000 0.00000 0.00000 0.00000 0.10710 D46 -3.02570 0.00000 0.00000 0.00000 0.00000 -3.02570 D47 -1.94156 0.00000 0.00000 0.00000 0.00000 -1.94156 D48 1.20882 0.00000 0.00000 0.00000 0.00000 1.20882 D49 2.24751 0.00000 0.00000 0.00000 0.00000 2.24751 D50 -0.88530 0.00000 0.00000 0.00000 0.00000 -0.88530 D51 -3.08673 0.00000 0.00000 0.00000 0.00000 -3.08673 D52 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D53 -0.02846 0.00000 0.00000 -0.00000 -0.00000 -0.02846 D54 3.05321 -0.00000 0.00000 -0.00000 -0.00000 3.05321 D55 0.03888 -0.00000 0.00000 -0.00000 -0.00000 0.03888 D56 3.13427 -0.00000 0.00000 -0.00000 -0.00000 3.13427 D57 -3.01772 0.00000 0.00000 -0.00000 -0.00000 -3.01772 D58 0.07767 -0.00000 0.00000 -0.00000 -0.00000 0.07767 D59 3.13592 -0.00000 0.00000 -0.00000 -0.00000 3.13592 D60 -0.05089 0.00000 0.00000 0.00000 0.00000 -0.05089 D61 0.05206 0.00000 0.00000 0.00000 0.00000 0.05206 D62 -3.13475 0.00000 0.00000 0.00000 0.00000 -3.13475 D63 -3.10158 -0.00000 0.00000 -0.00000 -0.00000 -3.10158 D64 0.08206 -0.00000 0.00000 -0.00000 -0.00000 0.08206 D65 0.08592 -0.00000 0.00000 -0.00000 -0.00000 0.08592 D66 -3.01363 -0.00000 0.00000 -0.00000 -0.00000 -3.01363 D67 -0.03782 0.00000 0.00000 0.00000 0.00000 -0.03782 D68 3.05958 0.00000 0.00000 0.00000 0.00000 3.05958 D69 3.05048 -0.00000 0.00000 0.00000 0.00000 3.05048 D70 -0.04363 0.00000 0.00000 0.00000 0.00000 -0.04363 D71 0.08518 0.00000 0.00000 -0.00000 -0.00000 0.08518 D72 -3.11610 0.00000 0.00000 -0.00000 -0.00000 -3.11610 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01683 0.00000 0.00000 -0.00000 -0.00000 0.01683 D75 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00174 D76 3.13365 -0.00000 0.00000 -0.00000 -0.00000 3.13365 D77 -3.13333 0.00000 0.00000 0.00000 0.00000 -3.13332 D78 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D79 -3.08873 0.00000 0.00000 0.00003 0.00003 -3.08871 D80 0.05392 0.00000 0.00000 0.00002 0.00002 0.05394 D81 0.06310 0.00000 0.00000 0.00003 0.00003 0.06312 D82 -3.07744 0.00000 0.00000 0.00003 0.00003 -3.07741 D83 -3.13849 -0.00000 0.00000 -0.00000 -0.00000 -3.13849 D84 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D85 0.00205 -0.00000 0.00000 0.00000 0.00000 0.00205 D86 -3.13503 0.00000 0.00000 0.00000 0.00000 -3.13503 D87 3.13865 -0.00000 0.00000 0.00000 0.00000 3.13865 D88 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D89 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D90 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D91 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D94 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D97 3.13939 -0.00000 0.00000 -0.00000 -0.00000 3.13939 D98 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D106 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.325322D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232978 5.345029 7.761930 2 9 0 -0.190503 7.364969 1.404112 3 9 0 2.984927 10.101590 4.850509 4 8 0 2.750445 5.900376 5.089307 5 1 0 1.807505 5.708607 5.015874 6 7 0 4.881588 6.221700 1.538583 7 7 0 4.823730 8.230822 2.567280 8 7 0 4.701905 7.230219 3.467406 9 7 0 1.897486 7.717778 8.766771 10 7 0 -0.126114 9.166918 15.928874 11 6 0 4.932431 7.573712 1.431014 12 6 0 4.726894 6.044473 2.835258 13 6 0 4.432864 7.515260 4.852071 14 6 0 2.936207 7.293471 5.171724 15 6 0 2.054725 8.057734 4.143422 16 6 0 1.276309 7.346439 3.231453 17 6 0 0.556285 8.057454 2.289042 18 6 0 0.540336 9.448897 2.264291 19 6 0 1.343770 10.158569 3.141663 20 6 0 2.091777 9.443503 4.033641 21 6 0 2.580963 7.822246 6.499323 22 6 0 2.227445 7.106036 7.620355 23 6 0 1.797222 5.503446 9.373218 24 6 0 1.660096 6.849270 9.749258 25 6 0 1.279788 7.324117 11.084756 26 6 0 1.086484 6.437883 12.147353 27 6 0 0.724816 6.907750 13.396099 28 6 0 0.552451 8.280025 13.595322 29 6 0 0.745392 9.175290 12.538746 30 6 0 1.106492 8.695442 11.294962 31 6 0 0.178050 8.769361 14.883571 32 1 0 5.059819 8.087025 0.492434 33 1 0 4.632977 5.108144 3.356889 34 1 0 1.257844 6.267794 3.199753 35 1 0 -0.142535 9.934037 1.572885 36 1 0 2.587619 8.896363 6.618275 37 1 0 1.651075 4.629206 9.985856 38 1 0 1.220120 5.374662 12.011976 39 1 0 0.576797 6.220015 14.215286 40 1 0 0.611293 10.235029 12.697882 41 1 0 1.257291 9.376955 10.471278 42 1 0 4.710498 8.546187 5.035055 43 1 0 5.017461 6.852200 5.486247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097554 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802506 4.447516 4.551040 0.965040 0.000000 6 N 6.820098 5.201082 5.442401 4.153633 4.669561 7 N 6.482606 5.219692 3.477659 4.011248 4.631931 8 N 5.300234 5.311403 3.620188 2.864829 3.618095 9 N 2.598499 7.661131 4.711920 4.189777 4.256066 10 N 9.320468 14.636252 11.544797 11.680800 11.610011 11 C 7.234263 5.127255 4.677166 4.576486 5.108326 12 C 5.566053 5.288921 4.853441 3.001309 3.659334 13 C 4.244606 5.769448 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407840 1.951935 15 C 4.525941 3.608988 2.354272 2.456200 2.518072 16 C 5.044410 2.343300 3.623751 2.777732 2.479682 17 C 6.334118 1.349196 4.078959 4.160386 3.810282 18 C 7.066173 2.369977 3.618088 5.045523 4.813179 19 C 6.731102 3.630053 2.369978 4.889199 4.850761 20 C 5.542343 4.055062 1.377704 3.755267 3.872343 21 C 2.802119 5.818187 2.842038 2.389656 2.695613 22 C 1.766697 6.674968 4.149598 2.851902 2.985377 23 C 1.676672 8.421577 6.558084 4.406595 4.362183 24 C 2.557422 8.563418 6.027479 4.878976 4.871115 25 C 3.983282 9.791747 7.034749 6.335241 6.302356 26 C 4.662694 10.858518 8.382766 7.271430 7.204839 27 C 6.038253 12.035556 9.398713 8.609342 8.534537 28 C 6.742910 12.248058 9.257796 9.101989 9.044019 29 C 6.300935 11.319595 8.061174 8.380897 8.351022 30 C 4.997654 10.063860 6.858334 7.001795 6.988530 31 C 8.164958 13.557432 10.503128 10.525013 10.459196 32 H 8.267717 5.377583 5.230341 5.589802 6.057716 33 H 5.022001 5.672086 5.466395 2.678214 3.331078 34 H 4.755611 2.554570 4.517278 2.435830 1.978159 35 H 8.062650 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103329 2.176102 3.367520 3.652130 37 H 2.407667 9.193592 7.622200 5.176937 5.088251 38 H 4.369170 10.884758 8.760422 7.109262 7.028654 39 H 6.719698 12.885102 10.419441 9.386715 9.295449 40 H 7.134815 11.680299 8.199586 9.014189 8.996259 41 H 4.954690 9.399877 5.924766 6.578884 6.597040 42 H 4.880713 6.212796 2.330436 3.293185 4.059507 43 H 3.899185 6.636991 3.885086 2.490561 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961772 6.874577 6.015459 0.000000 10 N 15.518758 14.279686 13.503657 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781471 14.308883 13 C 3.585227 2.425917 1.439071 4.668408 12.091643 14 C 4.258276 3.350298 2.454870 3.766078 11.340366 15 C 4.259972 3.190858 2.854705 4.638496 12.036744 16 C 4.138706 3.715838 3.435679 5.582427 12.903698 17 C 4.758302 4.280019 4.388511 6.623834 13.701882 18 C 5.457831 4.463515 4.867101 6.864464 13.683731 19 C 5.530367 4.019483 4.467484 6.156777 12.909558 20 C 4.938459 3.329321 3.468720 5.041666 12.103392 21 C 5.697680 4.545096 3.747187 2.370522 9.902163 22 C 6.694361 5.791321 4.835841 1.340661 8.877948 23 C 8.450486 7.932158 6.804230 2.298064 7.752217 24 C 8.842344 7.968568 6.989949 1.332645 6.837374 25 C 10.262442 9.269792 8.351271 2.430962 5.370098 26 C 11.269231 10.438364 9.436130 3.704618 4.818498 27 C 12.583724 11.653966 10.700475 4.843756 3.498982 28 C 12.974710 11.826410 10.995215 5.043823 2.586985 29 C 12.117566 10.814573 10.085956 4.204694 3.500366 30 C 10.749776 9.497693 8.737534 2.823694 4.818168 31 C 14.377154 13.174346 12.375905 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865740 16.320041 33 H 2.146638 3.226606 2.126069 6.599994 14.041987 34 H 3.986619 4.119349 3.586008 5.788202 13.128243 35 H 6.246954 5.343552 5.862460 7.799069 14.376479 36 H 6.182183 4.674794 4.144179 2.545855 9.701793 37 H 9.183064 8.835873 7.652648 3.329589 7.685616 38 H 11.127254 10.504567 9.411461 4.059603 5.615660 39 H 13.387683 12.560089 11.556555 5.802916 3.480617 40 H 12.604451 11.153052 10.533930 4.841950 3.481944 41 H 10.143185 8.746788 8.094940 2.463343 5.634117 42 H 4.202122 2.490420 2.046795 4.746051 11.935385 43 H 4.000006 3.233960 2.078026 4.609263 11.868561 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249276 3.197754 1.546399 0.000000 15 C 3.984046 3.592354 2.540080 1.555157 0.000000 16 C 4.081723 3.709262 3.552287 2.553961 1.394116 17 C 4.485630 4.663093 4.678778 3.815436 2.384124 18 C 4.847800 5.426175 5.058392 4.340417 2.785649 19 C 4.741971 5.335279 4.410791 3.855618 2.433616 20 C 4.282417 4.464681 3.141439 2.575060 1.390604 21 C 5.592756 4.603354 2.497442 1.472522 2.425417 22 C 6.770790 5.501937 3.562967 2.556026 3.608964 23 C 8.786019 7.184749 5.606673 4.706807 5.825930 24 C 8.968064 7.606336 5.666942 4.772798 5.748175 25 C 10.324671 9.031847 6.987474 6.140734 7.022880 26 C 11.442086 10.006122 8.098157 7.267250 8.223401 27 C 12.700818 11.326661 9.333762 8.525220 9.418235 28 C 12.948108 11.755963 9.596193 8.809801 9.573122 29 C 11.978232 10.945869 8.685513 7.912896 8.569991 30 C 10.639246 9.576093 7.346321 6.542739 7.242261 31 C 14.317995 13.163542 10.968464 10.203218 10.926075 32 H 1.077335 3.125969 4.441443 5.199539 4.728759 33 H 3.142880 1.075933 2.840743 3.308823 3.995760 34 H 4.282108 3.495288 3.790393 2.785244 2.174722 35 H 5.598798 6.358745 6.126811 5.422442 3.867315 36 H 5.844247 5.198172 2.903765 2.187073 2.666865 37 H 9.624070 7.911681 6.513326 5.650287 6.786145 38 H 11.426890 9.846739 8.134379 7.308614 8.355213 39 H 13.573565 12.114420 10.208660 9.407718 10.344271 40 H 12.357069 11.479124 9.141023 8.408392 8.944434 41 H 9.923946 9.025097 6.717564 5.936745 6.512910 42 H 3.739528 3.331359 1.083224 2.176254 2.843717 43 H 4.119796 2.786503 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550702 4.677725 4.974500 4.273516 2.991215 22 C 4.497211 5.667527 6.084632 5.491587 4.283302 23 C 6.433448 7.632066 8.226979 7.791538 6.642431 24 C 6.547996 7.637600 8.002291 7.396745 6.291635 25 C 7.853335 8.855836 9.102861 8.433917 7.407385 26 C 8.964083 10.004520 10.345985 9.747419 8.710723 27 C 10.189044 11.167673 11.419659 10.775175 9.795624 28 C 10.430980 11.308471 11.391167 10.650545 9.754433 29 C 9.500119 10.312213 10.280142 9.467316 8.615190 30 C 8.177336 9.045239 9.079716 8.286938 7.365947 31 C 11.789941 12.620302 12.642754 11.881128 11.038016 32 H 4.729232 4.848762 5.041815 5.011858 4.815543 33 H 4.036449 5.143749 6.065115 6.030920 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948716 4.855136 4.842916 3.902199 2.688039 37 H 7.290114 8.496611 9.169827 8.804049 7.668151 38 H 8.999369 10.108090 10.586730 10.078865 8.998282 39 H 11.063577 12.066976 12.379552 11.778183 10.786656 40 H 9.919651 10.634322 10.463406 9.584556 8.825385 41 H 7.519203 8.317540 8.238558 7.371679 6.491838 42 H 4.060299 5.003692 5.087462 4.185638 2.943757 43 H 4.395974 5.619329 6.096596 5.470389 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792431 3.598290 2.551851 1.467538 0.000000 26 C 6.004180 4.716136 3.012332 2.499826 1.397100 27 C 7.200493 5.971301 4.393824 3.765317 2.413226 28 C 7.394433 6.315386 5.204326 4.250429 2.783114 29 C 6.455593 5.537948 4.960781 3.745437 2.413816 30 C 5.092612 4.157582 3.789333 2.470633 1.398124 31 C 8.773063 7.727935 6.606959 5.678413 4.211122 32 H 6.503656 7.732524 9.807535 9.938760 11.272442 33 H 4.631630 5.287276 6.662881 7.261675 8.710588 34 H 3.879965 4.602661 6.243943 6.587559 7.955474 35 H 6.012229 7.084228 9.178125 8.922911 9.965460 36 H 1.080704 2.083065 4.441432 3.854081 4.912416 37 H 4.818310 3.473108 1.077488 2.232654 2.933936 38 H 6.183195 4.826872 2.704196 2.736410 2.159553 39 H 8.131416 6.855859 5.044654 4.638417 3.393148 40 H 6.937093 6.179307 5.903194 4.610611 3.394477 41 H 4.466056 3.771742 4.062183 2.659465 2.142663 42 H 2.683857 3.863077 6.046909 5.865850 7.061311 43 H 2.811376 3.521795 5.224713 5.426341 6.748052 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423534 13.663363 13.857824 12.841815 11.519270 33 H 9.571733 10.922364 11.468960 10.768541 9.397755 34 H 8.950857 10.230304 10.611998 9.794535 8.452738 35 H 11.205042 12.235158 12.155565 11.027883 9.879928 36 H 6.234440 7.305033 7.293900 6.206736 4.909736 37 H 2.874395 4.204697 5.250115 5.291917 4.306345 38 H 1.080104 2.124025 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256101 9.406231 9.520419 8.510183 7.224789 43 H 7.745616 8.999758 9.366542 8.566508 7.241160 31 32 33 34 35 31 C 0.000000 32 H 15.211905 0.000000 33 H 12.888571 4.154640 0.000000 34 H 11.997307 5.009410 3.572255 0.000000 35 H 13.365388 5.625239 7.019789 4.248423 0.000000 36 H 8.610300 6.655278 5.400993 4.512645 5.829791 37 H 6.580144 10.663072 7.284526 6.992195 10.106253 38 H 4.566832 12.441866 9.307478 8.857447 11.472548 39 H 2.665477 14.556782 11.644469 11.036670 13.196276 40 H 2.667042 13.167242 11.389163 10.313653 11.154570 41 H 4.582822 10.756415 8.957261 7.908347 9.025034 42 H 10.843715 4.579111 3.826537 4.525508 6.120840 43 H 10.742676 5.144391 2.779159 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585168 2.201497 0.000000 39 H 8.301857 4.644656 2.446031 0.000000 40 H 6.531425 6.313595 4.946141 4.292323 0.000000 41 H 4.104433 4.788718 4.288762 4.944385 2.472119 42 H 2.671296 7.015215 8.421326 10.333209 8.852942 43 H 3.371086 6.043239 7.693377 9.814035 9.103051 41 42 43 41 H 0.000000 42 H 6.493638 0.000000 43 H 6.735265 1.779717 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): 0.3356622 0.0584122 0.0556087 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 2821.9891061910 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 = 2821.9539160683 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= -0.000024 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 184. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2120 1824. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 184. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 2344 2147. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.31D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001214 -0.000000258 -0.000000565 2 9 -0.000001742 0.000002887 0.000000627 3 9 0.000001053 0.000000001 0.000000408 4 8 -0.000001625 0.000000078 -0.000000589 5 1 -0.000001764 0.000000694 -0.000000361 6 7 -0.000002456 -0.000000419 -0.000001132 7 7 -0.000000856 -0.000000651 -0.000000613 8 7 -0.000001225 -0.000000775 -0.000000817 9 7 0.000000615 -0.000000291 0.000000104 10 7 0.000003634 -0.000000761 0.000001052 11 6 -0.000001581 -0.000000433 -0.000000805 12 6 -0.000002172 -0.000000642 -0.000001133 13 6 -0.000000647 -0.000000960 -0.000000685 14 6 -0.000000696 -0.000000042 -0.000000318 15 6 -0.000000490 0.000000711 0.000000162 16 6 -0.000001207 0.000001493 0.000000212 17 6 -0.000001038 0.000002199 0.000000578 18 6 -0.000000149 0.000002193 0.000000930 19 6 0.000000548 0.000001516 0.000000847 20 6 0.000000347 0.000000718 0.000000477 21 6 0.000000030 -0.000000163 -0.000000053 22 6 -0.000000108 -0.000000226 -0.000000124 23 6 -0.000000617 -0.000000376 -0.000000428 24 6 0.000000350 -0.000000378 -0.000000048 25 6 0.000001034 -0.000000465 0.000000188 26 6 0.000000772 -0.000000609 0.000000023 27 6 0.000001430 -0.000000687 0.000000249 28 6 0.000002381 -0.000000619 0.000000653 29 6 0.000002668 -0.000000476 0.000000802 30 6 0.000001993 -0.000000402 0.000000575 31 6 0.000003076 -0.000000696 0.000000873 32 1 -0.000001539 -0.000000279 -0.000000714 33 1 -0.000002631 -0.000000715 -0.000001331 34 1 -0.000001929 0.000001509 -0.000000064 35 1 -0.000000025 0.000002812 0.000001258 36 1 0.000000757 -0.000000205 0.000000202 37 1 -0.000001019 -0.000000432 -0.000000592 38 1 0.000000038 -0.000000656 -0.000000275 39 1 0.000001228 -0.000000790 0.000000117 40 1 0.000003393 -0.000000431 0.000001108 41 1 0.000002194 -0.000000300 0.000000711 42 1 0.000000078 -0.000001184 -0.000000500 43 1 -0.000000888 -0.000001493 -0.000001007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003634 RMS 0.000001160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000049 RMS 0.000000010 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= -6.82D-12 DEPred=-1.33D-12 R= 5.15D+00 Trust test= 5.15D+00 RLast= 5.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00089 0.00346 0.00512 0.00618 0.00961 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01973 0.02088 0.02119 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02326 0.02383 0.02478 0.02504 0.02517 Eigenvalues --- 0.02724 0.02939 0.03939 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07141 0.07338 Eigenvalues --- 0.07947 0.08365 0.09125 0.11870 0.12707 Eigenvalues --- 0.14211 0.15808 0.15870 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16099 Eigenvalues --- 0.16142 0.16756 0.20178 0.21427 0.22088 Eigenvalues --- 0.22718 0.23006 0.23188 0.23739 0.23818 Eigenvalues --- 0.24025 0.24399 0.24804 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33117 0.34248 0.34730 Eigenvalues --- 0.34949 0.35365 0.35519 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38014 0.40979 Eigenvalues --- 0.41089 0.41391 0.42084 0.42497 0.42970 Eigenvalues --- 0.44026 0.45216 0.45580 0.46210 0.46382 Eigenvalues --- 0.46631 0.47178 0.47474 0.47844 0.49753 Eigenvalues --- 0.50297 0.52079 0.52447 0.52611 0.53458 Eigenvalues --- 0.53977 0.54752 0.55082 0.57035 0.57640 Eigenvalues --- 0.60902 0.67164 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-2.48854119D-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= 8.93653451D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002588 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 3.33857 -0.00000 0.00000 -0.00000 -0.00000 3.33857 R2 3.16845 -0.00000 0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 0.00000 0.00000 -0.00000 -0.00000 2.54961 R4 2.60348 0.00000 0.00000 0.00000 0.00000 2.60348 R5 1.82366 0.00000 0.00000 -0.00000 -0.00000 1.82366 R6 2.66043 0.00000 0.00000 -0.00000 -0.00000 2.66043 R7 2.56481 -0.00000 0.00000 0.00000 0.00000 2.56481 R8 2.49036 0.00000 0.00000 -0.00000 -0.00000 2.49036 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48893 -0.00000 0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 0.00000 0.00000 0.00000 0.00000 2.53972 R12 2.71945 -0.00000 0.00000 -0.00000 -0.00000 2.71945 R13 2.53348 -0.00000 0.00000 -0.00000 -0.00000 2.53348 R14 2.51833 -0.00000 0.00000 0.00000 0.00000 2.51833 R15 2.19015 -0.00000 0.00000 0.00000 0.00000 2.19015 R16 2.03587 -0.00000 0.00000 -0.00000 -0.00000 2.03587 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92227 0.00000 0.00000 -0.00000 -0.00000 2.92227 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05588 0.00000 0.00000 -0.00000 -0.00000 2.05588 R21 2.93882 -0.00000 0.00000 -0.00000 -0.00000 2.93882 R22 2.78266 0.00000 0.00000 0.00000 0.00000 2.78266 R23 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R24 2.62786 0.00000 0.00000 0.00000 0.00000 2.62786 R25 2.61310 0.00000 0.00000 -0.00000 -0.00000 2.61310 R26 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R27 2.63003 -0.00000 0.00000 0.00000 0.00000 2.63003 R28 2.61775 0.00000 0.00000 -0.00000 -0.00000 2.61775 R29 2.05252 -0.00000 0.00000 -0.00000 -0.00000 2.05252 R30 2.58171 0.00000 0.00000 0.00000 0.00000 2.58171 R31 2.60113 -0.00000 0.00000 0.00000 0.00000 2.60113 R32 2.04223 -0.00000 0.00000 0.00000 0.00000 2.04223 R33 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R34 2.03616 -0.00000 0.00000 -0.00000 -0.00000 2.03616 R35 2.77325 0.00000 0.00000 0.00000 0.00000 2.77325 R36 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R37 2.64207 0.00000 0.00000 0.00000 0.00000 2.64207 R38 2.61230 0.00000 0.00000 -0.00000 -0.00000 2.61230 R39 2.04110 -0.00000 0.00000 -0.00000 -0.00000 2.04110 R40 2.64058 0.00000 0.00000 -0.00000 -0.00000 2.64058 R41 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R42 2.64229 0.00000 0.00000 0.00000 0.00000 2.64229 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61004 0.00000 0.00000 -0.00000 -0.00000 2.61004 R45 2.04086 0.00000 0.00000 -0.00000 -0.00000 2.04086 R46 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 A1 1.55281 -0.00000 0.00000 0.00000 0.00000 1.55281 A2 1.90712 0.00000 0.00000 0.00000 0.00000 1.90712 A3 1.78887 -0.00000 0.00000 -0.00000 -0.00000 1.78887 A4 1.78510 0.00000 0.00000 0.00000 0.00000 1.78510 A5 1.91589 -0.00000 0.00000 -0.00000 -0.00000 1.91589 A6 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A7 2.25339 0.00000 0.00000 0.00000 0.00000 2.25339 A8 1.95723 -0.00000 0.00000 0.00000 0.00000 1.95723 A9 2.01034 -0.00000 0.00000 -0.00000 -0.00000 2.01034 A10 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 -0.00000 0.00000 0.00000 0.00000 2.12192 A12 1.92446 0.00000 0.00000 0.00000 0.00000 1.92446 A13 2.21970 -0.00000 0.00000 -0.00000 -0.00000 2.21970 A14 2.13902 -0.00000 0.00000 0.00000 0.00000 2.13902 A15 1.92989 0.00000 0.00000 -0.00000 -0.00000 1.92989 A16 1.87877 -0.00000 0.00000 0.00000 0.00000 1.87877 A17 1.91740 0.00000 0.00000 -0.00000 -0.00000 1.91740 A18 1.92798 -0.00000 0.00000 0.00000 0.00000 1.92798 A19 1.88826 0.00000 0.00000 -0.00000 -0.00000 1.88826 A20 1.92181 -0.00000 0.00000 -0.00000 -0.00000 1.92181 A21 1.83125 0.00000 0.00000 -0.00000 -0.00000 1.83125 A22 1.95281 -0.00000 0.00000 -0.00000 -0.00000 1.95281 A23 1.95658 -0.00000 0.00000 0.00000 0.00000 1.95658 A24 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A25 1.94803 0.00000 0.00000 0.00000 0.00000 1.94803 A26 1.85764 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0.00000 0.00000 0.00000 0.00000 2.09488 A64 2.09907 -0.00000 0.00000 -0.00000 -0.00000 2.09907 A65 2.09150 0.00000 0.00000 0.00000 0.00000 2.09150 A66 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A67 2.08761 0.00000 0.00000 0.00000 0.00000 2.08761 A68 2.09416 0.00000 0.00000 -0.00000 -0.00000 2.09416 A69 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A70 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A71 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A73 3.14200 0.00000 0.00000 -0.00000 -0.00000 3.14200 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00594 0.00000 0.00000 0.00000 0.00000 -0.00594 D2 3.08046 0.00000 0.00000 0.00000 0.00000 3.08046 D3 0.00231 -0.00000 0.00000 0.00000 0.00000 0.00231 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13792 D5 -2.84931 -0.00000 0.00000 -0.00000 -0.00000 -2.84932 D6 -0.76889 0.00000 0.00000 0.00000 0.00000 -0.76889 D7 1.31659 -0.00000 0.00000 -0.00000 -0.00000 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0.00804 -0.00000 0.00000 -0.00000 -0.00000 0.00804 D27 -3.08098 -0.00000 0.00000 -0.00000 -0.00000 -3.08098 D28 -0.00635 0.00000 0.00000 0.00000 0.00000 -0.00634 D29 -3.13879 0.00000 0.00000 -0.00000 -0.00000 -3.13879 D30 1.21141 0.00000 0.00000 0.00000 0.00000 1.21141 D31 -0.89141 0.00000 0.00000 0.00000 0.00000 -0.89141 D32 -2.94889 0.00000 0.00000 0.00000 0.00000 -2.94889 D33 -2.99383 -0.00000 0.00000 0.00000 0.00000 -2.99383 D34 1.18653 0.00000 0.00000 0.00000 0.00000 1.18653 D35 -0.87095 -0.00000 0.00000 0.00000 0.00000 -0.87095 D36 -0.88908 -0.00000 0.00000 0.00000 0.00000 -0.88908 D37 -2.99190 0.00000 0.00000 0.00000 0.00000 -2.99190 D38 1.23380 -0.00000 0.00000 0.00000 0.00000 1.23380 D39 -0.06905 -0.00000 0.00000 0.00000 0.00000 -0.06905 D40 -3.12420 -0.00000 0.00000 0.00000 0.00000 -3.12420 D41 1.95869 -0.00000 0.00000 0.00000 0.00000 1.95869 D42 -1.09646 -0.00000 0.00000 0.00000 0.00000 -1.09646 D43 -2.21183 0.00000 0.00000 0.00000 0.00000 -2.21183 D44 1.01621 0.00000 0.00000 0.00000 0.00000 1.01622 D45 0.10710 -0.00000 0.00000 -0.00000 -0.00000 0.10710 D46 -3.02570 -0.00000 0.00000 -0.00000 -0.00000 -3.02570 D47 -1.94156 -0.00000 0.00000 -0.00000 -0.00000 -1.94156 D48 1.20882 -0.00000 0.00000 -0.00000 -0.00000 1.20882 D49 2.24751 -0.00000 0.00000 -0.00000 -0.00000 2.24751 D50 -0.88530 -0.00000 0.00000 -0.00000 -0.00000 -0.88530 D51 -3.08673 -0.00000 0.00000 -0.00000 -0.00000 -3.08673 D52 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D53 -0.02846 -0.00000 0.00000 0.00000 0.00000 -0.02846 D54 3.05321 0.00000 0.00000 0.00000 0.00000 3.05321 D55 0.03888 0.00000 0.00000 0.00000 0.00000 0.03888 D56 3.13427 0.00000 0.00000 0.00000 0.00000 3.13427 D57 -3.01772 -0.00000 0.00000 0.00000 0.00000 -3.01772 D58 0.07767 0.00000 0.00000 0.00000 0.00000 0.07767 D59 3.13592 0.00000 0.00000 0.00000 0.00000 3.13592 D60 -0.05089 -0.00000 0.00000 -0.00000 -0.00000 -0.05089 D61 0.05206 -0.00000 0.00000 0.00000 0.00000 0.05206 D62 -3.13475 -0.00000 0.00000 -0.00000 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0.05390 D81 0.06312 -0.00000 0.00000 -0.00004 -0.00004 0.06308 D82 -3.07741 -0.00000 0.00000 -0.00004 -0.00004 -3.07746 D83 -3.13849 0.00000 0.00000 0.00000 0.00000 -3.13849 D84 0.00762 -0.00000 0.00000 -0.00000 -0.00000 0.00762 D85 0.00205 0.00000 0.00000 -0.00000 -0.00000 0.00205 D86 -3.13503 -0.00000 0.00000 -0.00000 -0.00000 -3.13503 D87 3.13865 0.00000 0.00000 -0.00000 -0.00000 3.13865 D88 -0.00152 -0.00000 0.00000 -0.00000 -0.00000 -0.00152 D89 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D90 3.14110 -0.00000 0.00000 0.00000 0.00000 3.14110 D91 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13655 0.00000 0.00000 0.00000 0.00000 3.13655 D94 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00380 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14090 0.00000 0.00000 -0.00000 -0.00000 3.14090 D97 3.13939 0.00000 0.00000 0.00000 0.00000 3.13939 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00193 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D106 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 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=-3.472408D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232994 5.345030 7.761933 2 9 0 -0.190509 7.364949 1.404122 3 9 0 2.984917 10.101591 4.850506 4 8 0 2.750458 5.900376 5.089309 5 1 0 1.807519 5.708602 5.015879 6 7 0 4.881589 6.221710 1.538579 7 7 0 4.823722 8.230831 2.567275 8 7 0 4.701907 7.230229 3.467402 9 7 0 1.897490 7.717778 8.766771 10 7 0 -0.126125 9.166921 15.928869 11 6 0 4.932424 7.573722 1.431010 12 6 0 4.726901 6.044483 2.835254 13 6 0 4.432868 7.515269 4.852067 14 6 0 2.936213 7.293472 5.171724 15 6 0 2.054724 8.057729 4.143424 16 6 0 1.276309 7.346430 3.231459 17 6 0 0.556278 8.057440 2.289049 18 6 0 0.540322 9.448882 2.264297 19 6 0 1.343755 10.158560 3.141665 20 6 0 2.091768 9.443499 4.033641 21 6 0 2.580968 7.822247 6.499324 22 6 0 2.227453 7.106035 7.620356 23 6 0 1.797235 5.503446 9.373220 24 6 0 1.660102 6.849269 9.749259 25 6 0 1.279790 7.324116 11.084756 26 6 0 1.086440 6.437879 12.147342 27 6 0 0.724769 6.907747 13.396086 28 6 0 0.552447 8.280027 13.595320 29 6 0 0.745434 9.175295 12.538754 30 6 0 1.106536 8.695445 11.294972 31 6 0 0.178042 8.769364 14.883567 32 1 0 5.059805 8.087036 0.492429 33 1 0 4.632992 5.108153 3.356887 34 1 0 1.257849 6.267784 3.199760 35 1 0 -0.142554 9.934018 1.572892 36 1 0 2.587619 8.896363 6.618275 37 1 0 1.651095 4.629205 9.985858 38 1 0 1.220039 5.374655 12.011957 39 1 0 0.576712 6.220010 14.215265 40 1 0 0.611369 10.235037 12.697898 41 1 0 1.257371 9.376961 10.471296 42 1 0 4.710497 8.546197 5.035051 43 1 0 5.017470 6.852212 5.486243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097550 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802504 4.447515 4.551040 0.965040 0.000000 6 N 6.820100 5.201082 5.442399 4.153633 4.669562 7 N 6.482607 5.219692 3.477656 4.011247 4.631931 8 N 5.300236 5.311404 3.620186 2.864829 3.618095 9 N 2.598499 7.661125 4.711920 4.189777 4.256063 10 N 9.320469 14.636240 11.544795 11.680800 11.610008 11 C 7.234264 5.127255 4.677164 4.576486 5.108326 12 C 5.566055 5.288922 4.853440 3.001310 3.659335 13 C 4.244608 5.769449 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407840 1.951935 15 C 4.525939 3.608988 2.354272 2.456200 2.518072 16 C 5.044408 2.343300 3.623751 2.777732 2.479681 17 C 6.334115 1.349196 4.078959 4.160386 3.810282 18 C 7.066170 2.369977 3.618087 5.045522 4.813179 19 C 6.731099 3.630053 2.369978 4.889199 4.850761 20 C 5.542342 4.055062 1.377705 3.755267 3.872343 21 C 2.802119 5.818186 2.842038 2.389656 2.695612 22 C 1.766696 6.674964 4.149599 2.851902 2.985375 23 C 1.676672 8.421571 6.558084 4.406595 4.362180 24 C 2.557422 8.563411 6.027480 4.878976 4.871113 25 C 3.983282 9.791738 7.034749 6.335241 6.302353 26 C 4.662694 10.858492 8.382768 7.271430 7.204829 27 C 6.038254 12.035530 9.398715 8.609341 8.534528 28 C 6.742911 12.248047 9.257795 9.101989 9.044017 29 C 6.300935 11.319601 8.061170 8.380897 8.351026 30 C 4.997655 10.063869 6.858330 7.001795 6.988534 31 C 8.164959 13.557420 10.503127 10.525013 10.459193 32 H 8.267717 5.377582 5.230338 5.589801 6.057715 33 H 5.022005 5.672088 5.466395 2.678216 3.331079 34 H 4.755608 2.554570 4.517278 2.435830 1.978158 35 H 8.062647 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103328 2.176103 3.367520 3.652130 37 H 2.407666 9.193585 7.622200 5.176936 5.088247 38 H 4.369171 10.884718 8.760427 7.109262 7.028638 39 H 6.719699 12.885065 10.419444 9.386714 9.295436 40 H 7.134816 11.680317 8.199579 9.014190 8.996266 41 H 4.954690 9.399904 5.924760 6.578885 6.597052 42 H 4.880715 6.212797 2.330436 3.293185 4.059507 43 H 3.899188 6.636991 3.885086 2.490560 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961773 6.874577 6.015461 0.000000 10 N 15.518760 14.279686 13.503659 7.582260 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781473 14.308886 13 C 3.585227 2.425917 1.439071 4.668411 12.091646 14 C 4.258275 3.350297 2.454870 3.766078 11.340365 15 C 4.259972 3.190856 2.854705 4.638494 12.036740 16 C 4.138706 3.715837 3.435680 5.582424 12.903690 17 C 4.758301 4.280018 4.388512 6.623829 13.701872 18 C 5.457830 4.463514 4.867101 6.864460 13.683720 19 C 5.530366 4.019482 4.467484 6.156774 12.909550 20 C 4.938458 3.329319 3.468719 5.041664 12.103387 21 C 5.697680 4.545095 3.747187 2.370522 9.902163 22 C 6.694362 5.791321 4.835842 1.340661 8.877948 23 C 8.450488 7.932159 6.804233 2.298064 7.752218 24 C 8.842346 7.968569 6.989952 1.332645 6.837375 25 C 10.262444 9.269793 8.351274 2.430962 5.370098 26 C 11.269239 10.438373 9.436142 3.704619 4.818498 27 C 12.583731 11.653975 10.700485 4.843757 3.498982 28 C 12.974712 11.826410 10.995217 5.043822 2.586985 29 C 12.117562 10.814566 10.085950 4.204693 3.500366 30 C 10.749772 9.497685 8.737527 2.823692 4.818168 31 C 14.377155 13.174346 12.375908 6.440304 1.158976 32 H 2.146073 2.093179 3.116517 8.865739 16.320040 33 H 2.146638 3.226606 2.126069 6.599997 14.041991 34 H 3.986620 4.119349 3.586009 5.788198 13.128236 35 H 6.246954 5.343551 5.862461 7.799064 14.376466 36 H 6.182183 4.674793 4.144178 2.545855 9.701792 37 H 9.183066 8.835873 7.652650 3.329590 7.685620 38 H 11.127268 10.504584 9.411481 4.059605 5.615660 39 H 13.387694 12.560102 11.556571 5.802917 3.480617 40 H 12.604443 11.153039 10.533918 4.841948 3.481945 41 H 10.143175 8.746772 8.094925 2.463340 5.634117 42 H 4.202122 2.490420 2.046795 4.746053 11.935387 43 H 4.000006 3.233961 2.078026 4.609267 11.868567 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513405 0.000000 14 C 4.249276 3.197754 1.546399 0.000000 15 C 3.984045 3.592354 2.540081 1.555157 0.000000 16 C 4.081722 3.709263 3.552287 2.553961 1.394116 17 C 4.485629 4.663093 4.678778 3.815436 2.384124 18 C 4.847799 5.426175 5.058392 4.340417 2.785649 19 C 4.741969 5.335279 4.410792 3.855618 2.433616 20 C 4.282415 4.464680 3.141439 2.575060 1.390604 21 C 5.592755 4.603355 2.497443 1.472522 2.425417 22 C 6.770790 5.501939 3.562969 2.556026 3.608962 23 C 8.786021 7.184752 5.606676 4.706807 5.825927 24 C 8.968065 7.606339 5.666946 4.772798 5.748172 25 C 10.324672 9.031850 6.987478 6.140734 7.022876 26 C 11.442094 10.006133 8.098171 7.267251 8.223393 27 C 12.700824 11.326670 9.333774 8.525221 9.418226 28 C 12.948108 11.755966 9.596196 8.809801 9.573117 29 C 11.978226 10.945866 8.685506 7.912894 8.569991 30 C 10.639240 9.576088 7.346313 6.542737 7.242263 31 C 14.317995 13.163545 10.968467 10.203217 10.926070 32 H 1.077335 3.125969 4.441443 5.199538 4.728757 33 H 3.142880 1.075933 2.840743 3.308824 3.995761 34 H 4.282108 3.495290 3.790393 2.785244 2.174722 35 H 5.598797 6.358745 6.126812 5.422442 3.867315 36 H 5.844246 5.198172 2.903766 2.187073 2.666865 37 H 9.624071 7.911683 6.513328 5.650286 6.786143 38 H 11.426904 9.846757 8.134403 7.308618 8.355201 39 H 13.573575 12.114435 10.208678 9.407720 10.344259 40 H 12.357058 11.479116 9.141010 8.408389 8.944438 41 H 9.923933 9.025086 6.717545 5.936741 6.512918 42 H 3.739528 3.331358 1.083224 2.176254 2.843718 43 H 4.119797 2.786502 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550701 4.677724 4.974499 4.273515 2.991214 22 C 4.497209 5.667524 6.084629 5.491585 4.283301 23 C 6.433443 7.632060 8.226974 7.791535 6.642429 24 C 6.547991 7.637594 8.002285 7.396741 6.291633 25 C 7.853330 8.855828 9.102854 8.433911 7.407382 26 C 8.964067 10.004499 10.345964 9.747405 8.710716 27 C 10.189028 11.167652 11.419638 10.775160 9.795616 28 C 10.430973 11.308462 11.391157 10.650538 9.754428 29 C 9.500122 10.312218 10.280146 9.467317 8.615189 30 C 8.177341 9.045246 9.079722 8.286941 7.365947 31 C 11.789934 12.620292 12.642744 11.881120 11.038011 32 H 4.729231 4.848761 5.041812 5.011855 4.815540 33 H 4.036451 5.143750 6.065116 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948715 4.855135 4.842915 3.902199 2.688039 37 H 7.290109 8.496605 9.169821 8.804045 7.668149 38 H 8.999345 10.108058 10.586700 10.078846 8.998273 39 H 11.063555 12.066946 12.379523 11.778164 10.786646 40 H 9.919661 10.634336 10.463419 9.584562 8.825387 41 H 7.519219 8.317562 8.238578 7.371692 6.491844 42 H 4.060300 5.003693 5.087463 4.185639 2.943758 43 H 4.395974 5.619329 6.096597 5.470390 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404084 0.000000 25 C 4.792430 3.598290 2.551851 1.467539 0.000000 26 C 6.004182 4.716137 3.012332 2.499826 1.397100 27 C 7.200495 5.971301 4.393825 3.765318 2.413226 28 C 7.394432 6.315386 5.204327 4.250430 2.783114 29 C 6.455590 5.537947 4.960783 3.745437 2.413816 30 C 5.092609 4.157581 3.789334 2.470634 1.398124 31 C 8.773062 7.727935 6.606960 5.678414 4.211122 32 H 6.503655 7.732524 9.807536 9.938760 11.272442 33 H 4.631632 5.287279 6.662885 7.261679 8.710592 34 H 3.879964 4.602659 6.243938 6.587554 7.955469 35 H 6.012227 7.084225 9.178119 8.922904 9.965450 36 H 1.080704 2.083065 4.441432 3.854082 4.912416 37 H 4.818310 3.473108 1.077488 2.232654 2.933938 38 H 6.183200 4.826875 2.704195 2.736411 2.159553 39 H 8.131418 6.855860 5.044655 4.638417 3.393148 40 H 6.937089 6.179305 5.903195 4.610612 3.394477 41 H 4.466051 3.771740 4.062184 2.659465 2.142663 42 H 2.683857 3.863078 6.046912 5.865853 7.061314 43 H 2.811377 3.521798 5.224718 5.426346 6.748059 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785012 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423540 13.663368 13.857824 12.841809 11.519263 33 H 9.571745 10.922375 11.468964 10.768539 9.397752 34 H 8.950840 10.230288 10.611992 9.794539 8.452744 35 H 11.205017 12.235133 12.155553 11.027888 9.879935 36 H 6.234442 7.305035 7.293899 6.206732 4.909732 37 H 2.874396 4.204699 5.250118 5.291921 4.306348 38 H 1.080104 2.124024 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256117 9.406246 9.520422 8.510173 7.224778 43 H 7.745638 8.999777 9.366548 8.566500 7.241149 31 32 33 34 35 31 C 0.000000 32 H 15.211904 0.000000 33 H 12.888576 4.154640 0.000000 34 H 11.997301 5.009410 3.572257 0.000000 35 H 13.365375 5.625237 7.019790 4.248423 0.000000 36 H 8.610299 6.655276 5.400994 4.512644 5.829790 37 H 6.580148 10.663072 7.284529 6.992190 10.106247 38 H 4.566832 12.441878 9.307497 8.857422 11.472511 39 H 2.665477 14.556790 11.644484 11.036647 13.196241 40 H 2.667042 13.167231 11.389156 10.313664 11.154585 41 H 4.582822 10.756403 8.957251 7.908364 9.025059 42 H 10.843717 4.579111 3.826537 4.525509 6.120841 43 H 10.742683 5.144391 2.779158 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585174 2.201495 0.000000 39 H 8.301860 4.644657 2.446030 0.000000 40 H 6.531419 6.313600 4.946141 4.292323 0.000000 41 H 4.104425 4.788722 4.288762 4.944385 2.472119 42 H 2.671296 7.015216 8.421353 10.333230 8.852924 43 H 3.371087 6.043243 7.693413 9.814063 9.103033 41 42 43 41 H 0.000000 42 H 6.493613 0.000000 43 H 6.735240 1.779717 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): 0.3356620 0.0584122 0.0556087 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 2821.9892423541 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 = 2821.9540522299 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2660. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 3222 1769. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2660. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2924 549. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.39D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001188 -0.000000249 -0.000000584 2 9 -0.000001738 0.000002893 0.000000628 3 9 0.000001013 -0.000000033 0.000000375 4 8 -0.000001608 0.000000067 -0.000000589 5 1 -0.000001770 0.000000707 -0.000000370 6 7 -0.000002417 -0.000000425 -0.000001126 7 7 -0.000000825 -0.000000635 -0.000000607 8 7 -0.000001233 -0.000000797 -0.000000838 9 7 0.000000631 -0.000000283 0.000000108 10 7 0.000003636 -0.000000761 0.000001054 11 6 -0.000001625 -0.000000427 -0.000000807 12 6 -0.000002192 -0.000000646 -0.000001115 13 6 -0.000000645 -0.000000956 -0.000000667 14 6 -0.000000694 -0.000000086 -0.000000276 15 6 -0.000000506 0.000000786 0.000000138 16 6 -0.000001240 0.000001482 0.000000180 17 6 -0.000001032 0.000002190 0.000000586 18 6 -0.000000135 0.000002211 0.000000940 19 6 0.000000577 0.000001411 0.000000891 20 6 0.000000379 0.000000803 0.000000475 21 6 0.000000033 -0.000000177 -0.000000082 22 6 -0.000000107 -0.000000214 -0.000000151 23 6 -0.000000661 -0.000000377 -0.000000398 24 6 0.000000337 -0.000000386 -0.000000025 25 6 0.000001047 -0.000000464 0.000000195 26 6 0.000000775 -0.000000604 0.000000029 27 6 0.000001451 -0.000000677 0.000000245 28 6 0.000002388 -0.000000624 0.000000624 29 6 0.000002647 -0.000000484 0.000000804 30 6 0.000001983 -0.000000409 0.000000583 31 6 0.000003068 -0.000000691 0.000000881 32 1 -0.000001536 -0.000000279 -0.000000717 33 1 -0.000002637 -0.000000716 -0.000001332 34 1 -0.000001931 0.000001508 -0.000000067 35 1 -0.000000033 0.000002820 0.000001248 36 1 0.000000766 -0.000000196 0.000000204 37 1 -0.000001025 -0.000000434 -0.000000577 38 1 0.000000057 -0.000000662 -0.000000282 39 1 0.000001235 -0.000000789 0.000000124 40 1 0.000003384 -0.000000435 0.000001107 41 1 0.000002182 -0.000000298 0.000000703 42 1 0.000000073 -0.000001177 -0.000000500 43 1 -0.000000888 -0.000001491 -0.000001013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003636 RMS 0.000001160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000042 RMS 0.000000010 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= 1.00D-11 DEPred=-3.47D-12 R=-2.88D+00 Trust test=-2.88D+00 RLast= 8.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00089 0.00346 0.00512 0.00618 0.00961 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01973 0.02088 0.02119 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02326 0.02383 0.02478 0.02504 0.02517 Eigenvalues --- 0.02724 0.02939 0.03939 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07141 0.07338 Eigenvalues --- 0.07947 0.08365 0.09125 0.11870 0.12707 Eigenvalues --- 0.14211 0.15808 0.15870 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16099 Eigenvalues --- 0.16142 0.16756 0.20178 0.21427 0.22088 Eigenvalues --- 0.22718 0.23006 0.23188 0.23739 0.23818 Eigenvalues --- 0.24025 0.24399 0.24804 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33117 0.34248 0.34730 Eigenvalues --- 0.34949 0.35365 0.35519 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38014 0.40979 Eigenvalues --- 0.41089 0.41391 0.42084 0.42497 0.42970 Eigenvalues --- 0.44026 0.45216 0.45580 0.46210 0.46382 Eigenvalues --- 0.46631 0.47178 0.47474 0.47844 0.49753 Eigenvalues --- 0.50297 0.52079 0.52447 0.52611 0.53458 Eigenvalues --- 0.53977 0.54752 0.55082 0.57035 0.57640 Eigenvalues --- 0.60902 0.67164 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-2.35820097D-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= 8.93653451D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002493 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 3.33857 0.00000 0.00000 0.00000 0.00000 3.33857 R2 3.16845 0.00000 0.00000 0.00000 0.00000 3.16845 R3 2.54961 -0.00000 0.00000 0.00000 0.00000 2.54961 R4 2.60348 -0.00000 0.00000 -0.00000 -0.00000 2.60348 R5 1.82366 0.00000 0.00000 0.00000 0.00000 1.82366 R6 2.66043 -0.00000 0.00000 0.00000 0.00000 2.66043 R7 2.56481 0.00000 0.00000 -0.00000 -0.00000 2.56481 R8 2.49036 0.00000 0.00000 0.00000 0.00000 2.49036 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48893 0.00000 0.00000 0.00000 0.00000 2.48893 R11 2.53972 -0.00000 0.00000 -0.00000 -0.00000 2.53972 R12 2.71945 -0.00000 0.00000 0.00000 0.00000 2.71945 R13 2.53348 0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.51833 0.00000 0.00000 -0.00000 -0.00000 2.51833 R15 2.19015 -0.00000 0.00000 -0.00000 -0.00000 2.19015 R16 2.03587 0.00000 0.00000 0.00000 0.00000 2.03587 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92227 -0.00000 0.00000 0.00000 0.00000 2.92227 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05588 -0.00000 0.00000 0.00000 0.00000 2.05588 R21 2.93882 0.00000 0.00000 0.00000 0.00000 2.93882 R22 2.78266 -0.00000 0.00000 -0.00000 -0.00000 2.78266 R23 2.63450 0.00000 0.00000 -0.00000 -0.00000 2.63450 R24 2.62786 -0.00000 0.00000 -0.00000 -0.00000 2.62786 R25 2.61310 -0.00000 0.00000 0.00000 0.00000 2.61310 R26 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R27 2.63003 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R28 2.61775 -0.00000 0.00000 -0.00000 -0.00000 2.61775 R29 2.05252 0.00000 0.00000 0.00000 0.00000 2.05252 R30 2.58171 -0.00000 0.00000 -0.00000 -0.00000 2.58171 R31 2.60113 0.00000 0.00000 -0.00000 -0.00000 2.60113 R32 2.04223 0.00000 0.00000 0.00000 0.00000 2.04223 R33 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R34 2.03616 0.00000 0.00000 0.00000 0.00000 2.03616 R35 2.77325 -0.00000 0.00000 -0.00000 -0.00000 2.77325 R36 2.64014 -0.00000 0.00000 -0.00000 -0.00000 2.64014 R37 2.64207 -0.00000 0.00000 -0.00000 -0.00000 2.64207 R38 2.61230 -0.00000 0.00000 0.00000 0.00000 2.61230 R39 2.04110 0.00000 0.00000 0.00000 0.00000 2.04110 R40 2.64058 -0.00000 0.00000 0.00000 0.00000 2.64058 R41 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R42 2.64229 -0.00000 0.00000 0.00000 0.00000 2.64229 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61004 -0.00000 0.00000 0.00000 0.00000 2.61004 R45 2.04086 -0.00000 0.00000 0.00000 0.00000 2.04086 R46 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 A1 1.55281 0.00000 0.00000 -0.00000 -0.00000 1.55281 A2 1.90712 -0.00000 0.00000 -0.00000 -0.00000 1.90712 A3 1.78887 0.00000 0.00000 0.00000 0.00000 1.78887 A4 1.78510 -0.00000 0.00000 -0.00000 -0.00000 1.78510 A5 1.91589 0.00000 0.00000 0.00000 0.00000 1.91589 A6 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A7 2.25339 -0.00000 0.00000 -0.00000 -0.00000 2.25339 A8 1.95723 0.00000 0.00000 -0.00000 -0.00000 1.95723 A9 2.01034 0.00000 0.00000 0.00000 0.00000 2.01034 A10 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A11 2.12192 0.00000 0.00000 0.00000 0.00000 2.12192 A12 1.92446 -0.00000 0.00000 -0.00000 -0.00000 1.92446 A13 2.21970 0.00000 0.00000 0.00000 0.00000 2.21970 A14 2.13902 0.00000 0.00000 0.00000 0.00000 2.13902 A15 1.92989 -0.00000 0.00000 0.00000 0.00000 1.92989 A16 1.87877 0.00000 0.00000 -0.00000 -0.00000 1.87877 A17 1.91740 -0.00000 0.00000 -0.00000 -0.00000 1.91740 A18 1.92798 0.00000 0.00000 -0.00000 -0.00000 1.92798 A19 1.88826 0.00000 0.00000 0.00000 0.00000 1.88826 A20 1.92181 0.00000 0.00000 0.00000 0.00000 1.92181 A21 1.83125 -0.00000 0.00000 0.00000 0.00000 1.83125 A22 1.95281 0.00000 0.00000 0.00000 0.00000 1.95281 A23 1.95658 0.00000 0.00000 -0.00000 -0.00000 1.95658 A24 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A25 1.94803 -0.00000 0.00000 -0.00000 -0.00000 1.94803 A26 1.85764 0.00000 0.00000 0.00000 0.00000 1.85764 A27 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A28 2.12566 -0.00000 0.00000 -0.00000 -0.00000 2.12566 A29 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 A30 2.06487 -0.00000 0.00000 0.00000 0.00000 2.06487 A31 2.13967 0.00000 0.00000 -0.00000 -0.00000 2.13967 A32 2.07712 0.00000 0.00000 -0.00000 -0.00000 2.07712 A33 2.06157 0.00000 0.00000 -0.00000 -0.00000 2.06157 A34 2.08879 -0.00000 0.00000 -0.00000 -0.00000 2.08879 A35 2.13195 -0.00000 0.00000 0.00000 0.00000 2.13195 A36 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A37 2.05453 0.00000 0.00000 0.00000 0.00000 2.05453 A38 2.14004 0.00000 0.00000 0.00000 0.00000 2.14004 A39 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 A40 2.03362 0.00000 0.00000 0.00000 0.00000 2.03362 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.16342 -0.00000 0.00000 -0.00000 -0.00000 2.16342 A43 2.22609 0.00000 0.00000 0.00000 0.00000 2.22609 A44 2.04278 -0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01429 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2.09488 A64 2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A65 2.09150 -0.00000 0.00000 -0.00000 -0.00000 2.09150 A66 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A67 2.08761 -0.00000 0.00000 -0.00000 -0.00000 2.08761 A68 2.09416 -0.00000 0.00000 0.00000 0.00000 2.09416 A69 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A70 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A71 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A72 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A73 3.14200 -0.00000 0.00000 0.00000 0.00000 3.14200 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00594 -0.00000 0.00000 -0.00000 -0.00000 -0.00594 D2 3.08046 -0.00000 0.00000 -0.00000 -0.00000 3.08046 D3 0.00231 0.00000 0.00000 -0.00000 -0.00000 0.00231 D4 3.13792 0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.84932 0.00000 0.00000 0.00000 0.00000 -2.84931 D6 -0.76889 -0.00000 0.00000 0.00000 0.00000 -0.76889 D7 1.31659 0.00000 0.00000 0.00000 0.00000 1.31659 D8 0.00314 0.00000 0.00000 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D45 0.10710 0.00000 0.00000 0.00000 0.00000 0.10710 D46 -3.02570 0.00000 0.00000 0.00000 0.00000 -3.02570 D47 -1.94156 0.00000 0.00000 0.00000 0.00000 -1.94156 D48 1.20882 0.00000 0.00000 0.00000 0.00000 1.20882 D49 2.24751 0.00000 0.00000 0.00000 0.00000 2.24751 D50 -0.88530 0.00000 0.00000 0.00000 0.00000 -0.88530 D51 -3.08673 0.00000 0.00000 0.00000 0.00000 -3.08673 D52 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D53 -0.02846 0.00000 0.00000 -0.00000 -0.00000 -0.02846 D54 3.05321 -0.00000 0.00000 -0.00000 -0.00000 3.05321 D55 0.03888 -0.00000 0.00000 -0.00000 -0.00000 0.03888 D56 3.13427 -0.00000 0.00000 -0.00000 -0.00000 3.13427 D57 -3.01772 -0.00000 0.00000 -0.00000 -0.00000 -3.01772 D58 0.07767 0.00000 0.00000 -0.00000 -0.00000 0.07767 D59 3.13592 -0.00000 0.00000 -0.00000 -0.00000 3.13592 D60 -0.05089 -0.00000 0.00000 0.00000 0.00000 -0.05089 D61 0.05206 0.00000 0.00000 -0.00000 -0.00000 0.05206 D62 -3.13475 0.00000 0.00000 0.00000 0.00000 -3.13475 D63 -3.10158 0.00000 0.00000 0.00000 0.00000 -3.10158 D64 0.08206 0.00000 0.00000 -0.00000 -0.00000 0.08206 D65 0.08592 0.00000 0.00000 -0.00000 -0.00000 0.08592 D66 -3.01363 0.00000 0.00000 -0.00000 -0.00000 -3.01363 D67 -0.03782 0.00000 0.00000 0.00000 0.00000 -0.03782 D68 3.05958 0.00000 0.00000 0.00000 0.00000 3.05958 D69 3.05048 0.00000 0.00000 0.00000 0.00000 3.05048 D70 -0.04363 -0.00000 0.00000 0.00000 0.00000 -0.04363 D71 0.08518 0.00000 0.00000 -0.00000 -0.00000 0.08518 D72 -3.11610 -0.00000 0.00000 -0.00000 -0.00000 -3.11610 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01683 0.00000 0.00000 -0.00000 -0.00000 0.01683 D75 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D76 3.13365 0.00000 0.00000 -0.00000 -0.00000 3.13365 D77 -3.13333 -0.00000 0.00000 0.00000 0.00000 -3.13332 D78 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D79 -3.08875 0.00000 0.00000 0.00004 0.00004 -3.08871 D80 0.05390 0.00000 0.00000 0.00004 0.00004 0.05394 D81 0.06308 0.00000 0.00000 0.00004 0.00004 0.06312 D82 -3.07746 0.00000 0.00000 0.00004 0.00004 -3.07742 D83 -3.13849 -0.00000 0.00000 -0.00000 -0.00000 -3.13849 D84 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D85 0.00205 -0.00000 0.00000 0.00000 0.00000 0.00205 D86 -3.13503 0.00000 0.00000 0.00000 0.00000 -3.13503 D87 3.13865 -0.00000 0.00000 0.00000 0.00000 3.13865 D88 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D89 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D90 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D91 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D94 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D97 3.13939 -0.00000 0.00000 -0.00000 -0.00000 3.13939 D98 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D106 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 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=-3.238985D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232978 5.345029 7.761930 2 9 0 -0.190503 7.364968 1.404112 3 9 0 2.984926 10.101590 4.850509 4 8 0 2.750446 5.900376 5.089307 5 1 0 1.807506 5.708607 5.015874 6 7 0 4.881588 6.221701 1.538583 7 7 0 4.823729 8.230822 2.567279 8 7 0 4.701905 7.230220 3.467406 9 7 0 1.897486 7.717779 8.766771 10 7 0 -0.126115 9.166917 15.928874 11 6 0 4.932431 7.573713 1.431014 12 6 0 4.726895 6.044474 2.835258 13 6 0 4.432864 7.515261 4.852070 14 6 0 2.936207 7.293471 5.171724 15 6 0 2.054725 8.057734 4.143422 16 6 0 1.276309 7.346439 3.231453 17 6 0 0.556284 8.057454 2.289042 18 6 0 0.540335 9.448896 2.264291 19 6 0 1.343770 10.158569 3.141663 20 6 0 2.091776 9.443503 4.033641 21 6 0 2.580964 7.822246 6.499323 22 6 0 2.227445 7.106036 7.620355 23 6 0 1.797222 5.503446 9.373218 24 6 0 1.660096 6.849270 9.749258 25 6 0 1.279788 7.324117 11.084756 26 6 0 1.086483 6.437882 12.147353 27 6 0 0.724815 6.907749 13.396098 28 6 0 0.552451 8.280025 13.595322 29 6 0 0.745393 9.175290 12.538746 30 6 0 1.106493 8.695442 11.294962 31 6 0 0.178050 8.769361 14.883571 32 1 0 5.059818 8.087026 0.492434 33 1 0 4.632978 5.108145 3.356889 34 1 0 1.257845 6.267794 3.199753 35 1 0 -0.142536 9.934036 1.572885 36 1 0 2.587619 8.896363 6.618275 37 1 0 1.651075 4.629206 9.985856 38 1 0 1.220117 5.374661 12.011975 39 1 0 0.576794 6.220015 14.215286 40 1 0 0.611296 10.235029 12.697883 41 1 0 1.257294 9.376955 10.471278 42 1 0 4.710498 8.546188 5.035055 43 1 0 5.017462 6.852201 5.486247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097553 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802506 4.447516 4.551040 0.965040 0.000000 6 N 6.820098 5.201082 5.442401 4.153633 4.669561 7 N 6.482606 5.219692 3.477659 4.011248 4.631931 8 N 5.300234 5.311403 3.620188 2.864829 3.618094 9 N 2.598499 7.661130 4.711920 4.189777 4.256066 10 N 9.320468 14.636252 11.544797 11.680800 11.610011 11 C 7.234263 5.127255 4.677166 4.576486 5.108326 12 C 5.566053 5.288921 4.853441 3.001309 3.659334 13 C 4.244607 5.769448 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407841 1.951935 15 C 4.525941 3.608988 2.354272 2.456200 2.518072 16 C 5.044410 2.343300 3.623751 2.777733 2.479682 17 C 6.334118 1.349196 4.078959 4.160386 3.810282 18 C 7.066172 2.369977 3.618088 5.045523 4.813179 19 C 6.731101 3.630053 2.369978 4.889199 4.850761 20 C 5.542343 4.055062 1.377704 3.755267 3.872343 21 C 2.802119 5.818187 2.842038 2.389656 2.695613 22 C 1.766696 6.674967 4.149598 2.851902 2.985377 23 C 1.676672 8.421577 6.558084 4.406595 4.362183 24 C 2.557422 8.563418 6.027479 4.878976 4.871116 25 C 3.983282 9.791746 7.034749 6.335241 6.302356 26 C 4.662694 10.858517 8.382766 7.271430 7.204839 27 C 6.038253 12.035555 9.398713 8.609342 8.534537 28 C 6.742910 12.248058 9.257796 9.101989 9.044020 29 C 6.300935 11.319595 8.061174 8.380897 8.351023 30 C 4.997654 10.063860 6.858334 7.001795 6.988530 31 C 8.164958 13.557432 10.503128 10.525013 10.459196 32 H 8.267717 5.377583 5.230341 5.589802 6.057716 33 H 5.022001 5.672086 5.466395 2.678214 3.331078 34 H 4.755611 2.554570 4.517278 2.435830 1.978159 35 H 8.062650 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103329 2.176102 3.367520 3.652130 37 H 2.407667 9.193592 7.622200 5.176937 5.088251 38 H 4.369170 10.884756 8.760422 7.109262 7.028654 39 H 6.719698 12.885101 10.419442 9.386715 9.295449 40 H 7.134815 11.680300 8.199585 9.014189 8.996259 41 H 4.954690 9.399878 5.924766 6.578885 6.597041 42 H 4.880713 6.212796 2.330436 3.293185 4.059507 43 H 3.899185 6.636991 3.885086 2.490561 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961773 6.874577 6.015459 0.000000 10 N 15.518759 14.279686 13.503657 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781471 14.308883 13 C 3.585227 2.425917 1.439071 4.668408 12.091643 14 C 4.258276 3.350298 2.454870 3.766078 11.340366 15 C 4.259972 3.190858 2.854705 4.638496 12.036744 16 C 4.138706 3.715838 3.435679 5.582427 12.903698 17 C 4.758302 4.280019 4.388511 6.623833 13.701882 18 C 5.457831 4.463516 4.867101 6.864464 13.683730 19 C 5.530367 4.019483 4.467484 6.156777 12.909558 20 C 4.938459 3.329321 3.468720 5.041666 12.103392 21 C 5.697680 4.545096 3.747187 2.370522 9.902164 22 C 6.694361 5.791321 4.835841 1.340661 8.877948 23 C 8.450486 7.932158 6.804230 2.298064 7.752217 24 C 8.842344 7.968568 6.989949 1.332645 6.837374 25 C 10.262442 9.269792 8.351271 2.430962 5.370098 26 C 11.269231 10.438364 9.436130 3.704618 4.818498 27 C 12.583724 11.653967 10.700475 4.843756 3.498982 28 C 12.974710 11.826410 10.995215 5.043823 2.586985 29 C 12.117566 10.814573 10.085955 4.204694 3.500366 30 C 10.749776 9.497693 8.737534 2.823694 4.818168 31 C 14.377154 13.174346 12.375906 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865740 16.320041 33 H 2.146638 3.226606 2.126069 6.599994 14.041987 34 H 3.986619 4.119349 3.586009 5.788202 13.128243 35 H 6.246954 5.343552 5.862461 7.799069 14.376479 36 H 6.182183 4.674794 4.144178 2.545855 9.701794 37 H 9.183065 8.835873 7.652648 3.329590 7.685616 38 H 11.127254 10.504568 9.411461 4.059603 5.615661 39 H 13.387683 12.560090 11.556556 5.802916 3.480617 40 H 12.604451 11.153052 10.533930 4.841950 3.481944 41 H 10.143185 8.746787 8.094940 2.463343 5.634118 42 H 4.202122 2.490420 2.046795 4.746051 11.935385 43 H 4.000006 3.233960 2.078026 4.609264 11.868561 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249276 3.197754 1.546399 0.000000 15 C 3.984046 3.592354 2.540080 1.555157 0.000000 16 C 4.081723 3.709262 3.552287 2.553961 1.394116 17 C 4.485630 4.663093 4.678778 3.815436 2.384124 18 C 4.847800 5.426175 5.058392 4.340417 2.785649 19 C 4.741971 5.335279 4.410791 3.855618 2.433616 20 C 4.282417 4.464681 3.141439 2.575060 1.390604 21 C 5.592756 4.603354 2.497442 1.472522 2.425417 22 C 6.770790 5.501937 3.562967 2.556026 3.608964 23 C 8.786020 7.184749 5.606673 4.706807 5.825930 24 C 8.968064 7.606337 5.666942 4.772798 5.748175 25 C 10.324671 9.031847 6.987474 6.140734 7.022880 26 C 11.442086 10.006123 8.098158 7.267250 8.223400 27 C 12.700818 11.326661 9.333762 8.525220 9.418234 28 C 12.948108 11.755963 9.596193 8.809801 9.573122 29 C 11.978232 10.945869 8.685512 7.912896 8.569991 30 C 10.639246 9.576092 7.346321 6.542739 7.242261 31 C 14.317995 13.163542 10.968464 10.203218 10.926075 32 H 1.077335 3.125969 4.441443 5.199539 4.728759 33 H 3.142880 1.075933 2.840743 3.308823 3.995761 34 H 4.282108 3.495288 3.790393 2.785244 2.174722 35 H 5.598798 6.358745 6.126812 5.422442 3.867315 36 H 5.844247 5.198172 2.903765 2.187073 2.666865 37 H 9.624070 7.911681 6.513326 5.650287 6.786145 38 H 11.426891 9.846739 8.134380 7.308614 8.355212 39 H 13.573565 12.114421 10.208660 9.407718 10.344270 40 H 12.357069 11.479124 9.141023 8.408392 8.944434 41 H 9.923945 9.025097 6.717563 5.936745 6.512911 42 H 3.739528 3.331359 1.083224 2.176254 2.843717 43 H 4.119797 2.786503 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550702 4.677725 4.974500 4.273515 2.991215 22 C 4.497211 5.667527 6.084632 5.491587 4.283302 23 C 6.433447 7.632065 8.226978 7.791538 6.642431 24 C 6.547996 7.637600 8.002290 7.396745 6.291635 25 C 7.853335 8.855835 9.102861 8.433916 7.407385 26 C 8.964082 10.004519 10.345984 9.747418 8.710723 27 C 10.189043 11.167673 11.419658 10.775174 9.795623 28 C 10.430979 11.308471 11.391166 10.650545 9.754433 29 C 9.500119 10.312213 10.280142 9.467316 8.615190 30 C 8.177336 9.045239 9.079716 8.286938 7.365947 31 C 11.789941 12.620302 12.642754 11.881128 11.038016 32 H 4.729232 4.848762 5.041815 5.011858 4.815543 33 H 4.036449 5.143749 6.065115 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948716 4.855136 4.842916 3.902199 2.688039 37 H 7.290113 8.496610 9.169826 8.804048 7.668151 38 H 8.999368 10.108089 10.586729 10.078864 8.998282 39 H 11.063576 12.066975 12.379550 11.778182 10.786656 40 H 9.919652 10.634323 10.463407 9.584556 8.825386 41 H 7.519204 8.317541 8.238558 7.371680 6.491839 42 H 4.060299 5.003692 5.087462 4.185638 2.943757 43 H 4.395974 5.619329 6.096596 5.470389 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792431 3.598290 2.551851 1.467538 0.000000 26 C 6.004180 4.716136 3.012332 2.499826 1.397100 27 C 7.200493 5.971301 4.393824 3.765317 2.413226 28 C 7.394433 6.315386 5.204326 4.250429 2.783114 29 C 6.455593 5.537948 4.960781 3.745437 2.413816 30 C 5.092612 4.157582 3.789333 2.470633 1.398124 31 C 8.773063 7.727935 6.606959 5.678413 4.211122 32 H 6.503656 7.732524 9.807535 9.938760 11.272442 33 H 4.631630 5.287277 6.662882 7.261675 8.710588 34 H 3.879965 4.602661 6.243943 6.587559 7.955474 35 H 6.012229 7.084228 9.178125 8.922911 9.965459 36 H 1.080704 2.083065 4.441432 3.854081 4.912416 37 H 4.818310 3.473108 1.077488 2.232654 2.933936 38 H 6.183195 4.826872 2.704195 2.736410 2.159553 39 H 8.131416 6.855859 5.044654 4.638417 3.393148 40 H 6.937093 6.179307 5.903194 4.610612 3.394477 41 H 4.466056 3.771742 4.062183 2.659465 2.142663 42 H 2.683857 3.863077 6.046909 5.865850 7.061311 43 H 2.811376 3.521795 5.224713 5.426341 6.748053 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423534 13.663363 13.857824 12.841815 11.519270 33 H 9.571733 10.922364 11.468960 10.768541 9.397755 34 H 8.950856 10.230304 10.611998 9.794536 8.452739 35 H 11.205041 12.235157 12.155565 11.027884 9.879928 36 H 6.234440 7.305033 7.293900 6.206736 4.909736 37 H 2.874395 4.204697 5.250115 5.291917 4.306345 38 H 1.080104 2.124025 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256102 9.406232 9.520419 8.510183 7.224788 43 H 7.745617 8.999758 9.366542 8.566508 7.241159 31 32 33 34 35 31 C 0.000000 32 H 15.211905 0.000000 33 H 12.888572 4.154640 0.000000 34 H 11.997307 5.009410 3.572255 0.000000 35 H 13.365388 5.625239 7.019789 4.248423 0.000000 36 H 8.610300 6.655278 5.400993 4.512645 5.829791 37 H 6.580144 10.663072 7.284526 6.992195 10.106252 38 H 4.566832 12.441867 9.307479 8.857446 11.472546 39 H 2.665477 14.556782 11.644469 11.036669 13.196275 40 H 2.667042 13.167242 11.389163 10.313654 11.154570 41 H 4.582822 10.756414 8.957261 7.908348 9.025035 42 H 10.843715 4.579111 3.826537 4.525508 6.120840 43 H 10.742677 5.144391 2.779159 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585168 2.201497 0.000000 39 H 8.301857 4.644656 2.446031 0.000000 40 H 6.531425 6.313595 4.946141 4.292323 0.000000 41 H 4.104433 4.788718 4.288762 4.944385 2.472119 42 H 2.671296 7.015215 8.421327 10.333210 8.852942 43 H 3.371086 6.043239 7.693378 9.814036 9.103050 41 42 43 41 H 0.000000 42 H 6.493637 0.000000 43 H 6.735264 1.779717 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): 0.3356622 0.0584122 0.0556087 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 2821.9891040283 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 = 2821.9539139058 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= -0.000038 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 97. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2867 2701. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3068. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 2903 1778. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.44D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001220 -0.000000263 -0.000000572 2 9 -0.000001743 0.000002886 0.000000625 3 9 0.000001051 -0.000000000 0.000000404 4 8 -0.000001630 0.000000079 -0.000000591 5 1 -0.000001761 0.000000693 -0.000000358 6 7 -0.000002465 -0.000000420 -0.000001130 7 7 -0.000000861 -0.000000650 -0.000000614 8 7 -0.000001228 -0.000000774 -0.000000813 9 7 0.000000610 -0.000000296 0.000000109 10 7 0.000003633 -0.000000760 0.000001055 11 6 -0.000001571 -0.000000433 -0.000000806 12 6 -0.000002166 -0.000000645 -0.000001136 13 6 -0.000000642 -0.000000956 -0.000000686 14 6 -0.000000697 -0.000000047 -0.000000316 15 6 -0.000000488 0.000000721 0.000000161 16 6 -0.000001205 0.000001493 0.000000213 17 6 -0.000001041 0.000002187 0.000000579 18 6 -0.000000152 0.000002195 0.000000924 19 6 0.000000559 0.000001525 0.000000857 20 6 0.000000345 0.000000713 0.000000482 21 6 0.000000031 -0.000000162 -0.000000047 22 6 -0.000000106 -0.000000222 -0.000000124 23 6 -0.000000605 -0.000000376 -0.000000426 24 6 0.000000355 -0.000000372 -0.000000054 25 6 0.000001029 -0.000000466 0.000000186 26 6 0.000000769 -0.000000607 0.000000026 27 6 0.000001427 -0.000000686 0.000000249 28 6 0.000002382 -0.000000617 0.000000651 29 6 0.000002669 -0.000000478 0.000000805 30 6 0.000001992 -0.000000404 0.000000579 31 6 0.000003079 -0.000000701 0.000000863 32 1 -0.000001540 -0.000000279 -0.000000714 33 1 -0.000002631 -0.000000713 -0.000001332 34 1 -0.000001928 0.000001507 -0.000000064 35 1 -0.000000027 0.000002814 0.000001255 36 1 0.000000756 -0.000000208 0.000000200 37 1 -0.000001021 -0.000000431 -0.000000598 38 1 0.000000035 -0.000000652 -0.000000270 39 1 0.000001228 -0.000000788 0.000000116 40 1 0.000003394 -0.000000432 0.000001108 41 1 0.000002196 -0.000000299 0.000000711 42 1 0.000000078 -0.000001186 -0.000000500 43 1 -0.000000889 -0.000001493 -0.000001007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003633 RMS 0.000001160 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 0.000000012 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= -1.86D-11 DEPred=-3.24D-12 R= 5.76D+00 Trust test= 5.76D+00 RLast= 8.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00089 0.00346 0.00512 0.00618 0.00961 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01973 0.02088 0.02119 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02326 0.02383 0.02478 0.02504 0.02517 Eigenvalues --- 0.02724 0.02939 0.03939 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07141 0.07338 Eigenvalues --- 0.07947 0.08365 0.09125 0.11870 0.12707 Eigenvalues --- 0.14211 0.15808 0.15870 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16099 Eigenvalues --- 0.16142 0.16756 0.20178 0.21427 0.22088 Eigenvalues --- 0.22718 0.23006 0.23188 0.23739 0.23818 Eigenvalues --- 0.24025 0.24399 0.24804 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33117 0.34248 0.34730 Eigenvalues --- 0.34949 0.35365 0.35519 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38014 0.40979 Eigenvalues --- 0.41089 0.41391 0.42084 0.42497 0.42970 Eigenvalues --- 0.44026 0.45216 0.45580 0.46210 0.46382 Eigenvalues --- 0.46631 0.47178 0.47474 0.47844 0.49753 Eigenvalues --- 0.50297 0.52079 0.52447 0.52611 0.53458 Eigenvalues --- 0.53977 0.54752 0.55082 0.57035 0.57640 Eigenvalues --- 0.60902 0.67164 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-3.44075230D-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= 8.93653451D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003045 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 3.33857 -0.00000 0.00000 -0.00000 -0.00000 3.33857 R2 3.16845 -0.00000 0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 0.00000 0.00000 -0.00000 -0.00000 2.54961 R4 2.60348 0.00000 0.00000 0.00000 0.00000 2.60348 R5 1.82366 -0.00000 0.00000 -0.00000 -0.00000 1.82366 R6 2.66043 0.00000 0.00000 -0.00000 -0.00000 2.66043 R7 2.56481 -0.00000 0.00000 0.00000 0.00000 2.56481 R8 2.49036 -0.00000 0.00000 -0.00000 -0.00000 2.49036 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48893 -0.00000 0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 0.00000 0.00000 0.00000 0.00000 2.53972 R12 2.71945 -0.00000 0.00000 -0.00000 -0.00000 2.71945 R13 2.53348 -0.00000 0.00000 -0.00000 -0.00000 2.53348 R14 2.51833 -0.00000 0.00000 0.00000 0.00000 2.51833 R15 2.19015 0.00000 0.00000 0.00000 0.00000 2.19015 R16 2.03587 -0.00000 0.00000 -0.00000 -0.00000 2.03587 R17 2.03322 -0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92227 0.00000 0.00000 -0.00000 -0.00000 2.92227 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05588 0.00000 0.00000 -0.00000 -0.00000 2.05588 R21 2.93882 -0.00000 0.00000 -0.00000 -0.00000 2.93882 R22 2.78266 0.00000 0.00000 0.00000 0.00000 2.78266 R23 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R24 2.62786 0.00000 0.00000 0.00000 0.00000 2.62786 R25 2.61310 0.00000 0.00000 -0.00000 -0.00000 2.61310 R26 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R27 2.63003 0.00000 0.00000 0.00000 0.00000 2.63003 R28 2.61775 0.00000 0.00000 0.00000 0.00000 2.61775 R29 2.05252 -0.00000 0.00000 -0.00000 -0.00000 2.05252 R30 2.58171 0.00000 0.00000 0.00000 0.00000 2.58171 R31 2.60113 -0.00000 0.00000 0.00000 0.00000 2.60113 R32 2.04223 -0.00000 0.00000 -0.00000 -0.00000 2.04223 R33 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R34 2.03616 -0.00000 0.00000 -0.00000 -0.00000 2.03616 R35 2.77325 0.00000 0.00000 0.00000 0.00000 2.77325 R36 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R37 2.64207 0.00000 0.00000 0.00000 0.00000 2.64207 R38 2.61230 0.00000 0.00000 -0.00000 -0.00000 2.61230 R39 2.04110 -0.00000 0.00000 -0.00000 -0.00000 2.04110 R40 2.64058 0.00000 0.00000 -0.00000 -0.00000 2.64058 R41 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R42 2.64229 0.00000 0.00000 -0.00000 -0.00000 2.64229 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61004 0.00000 0.00000 -0.00000 -0.00000 2.61004 R45 2.04086 0.00000 0.00000 -0.00000 -0.00000 2.04086 R46 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 A1 1.55281 -0.00000 0.00000 0.00000 0.00000 1.55281 A2 1.90712 0.00000 0.00000 0.00000 0.00000 1.90712 A3 1.78887 -0.00000 0.00000 -0.00000 -0.00000 1.78887 A4 1.78510 0.00000 0.00000 0.00000 0.00000 1.78510 A5 1.91589 -0.00000 0.00000 -0.00000 -0.00000 1.91589 A6 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A7 2.25339 0.00000 0.00000 0.00000 0.00000 2.25339 A8 1.95723 -0.00000 0.00000 0.00000 0.00000 1.95723 A9 2.01034 -0.00000 0.00000 -0.00000 -0.00000 2.01034 A10 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 -0.00000 0.00000 -0.00000 -0.00000 2.12192 A12 1.92446 0.00000 0.00000 0.00000 0.00000 1.92446 A13 2.21970 -0.00000 0.00000 -0.00000 -0.00000 2.21970 A14 2.13902 -0.00000 0.00000 0.00000 0.00000 2.13902 A15 1.92989 0.00000 0.00000 -0.00000 -0.00000 1.92989 A16 1.87877 -0.00000 0.00000 0.00000 0.00000 1.87877 A17 1.91740 0.00000 0.00000 -0.00000 -0.00000 1.91740 A18 1.92798 -0.00000 0.00000 0.00000 0.00000 1.92798 A19 1.88826 -0.00000 0.00000 -0.00000 -0.00000 1.88826 A20 1.92181 -0.00000 0.00000 -0.00000 -0.00000 1.92181 A21 1.83125 0.00000 0.00000 -0.00000 -0.00000 1.83125 A22 1.95281 -0.00000 0.00000 -0.00000 -0.00000 1.95281 A23 1.95658 -0.00000 0.00000 0.00000 0.00000 1.95658 A24 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A25 1.94803 0.00000 0.00000 0.00000 0.00000 1.94803 A26 1.85764 0.00000 0.00000 -0.00000 -0.00000 1.85764 A27 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A28 2.12566 0.00000 0.00000 0.00000 0.00000 2.12566 A29 2.06198 -0.00000 0.00000 0.00000 0.00000 2.06198 A30 2.06487 0.00000 0.00000 -0.00000 -0.00000 2.06487 A31 2.13967 -0.00000 0.00000 0.00000 0.00000 2.13967 A32 2.07712 -0.00000 0.00000 0.00000 0.00000 2.07712 A33 2.06157 -0.00000 0.00000 0.00000 0.00000 2.06157 A34 2.08879 0.00000 0.00000 0.00000 0.00000 2.08879 A35 2.13195 0.00000 0.00000 -0.00000 -0.00000 2.13195 A36 2.08780 0.00000 0.00000 0.00000 0.00000 2.08780 A37 2.05453 -0.00000 0.00000 -0.00000 -0.00000 2.05453 A38 2.14004 -0.00000 0.00000 -0.00000 -0.00000 2.14004 A39 2.05210 -0.00000 0.00000 -0.00000 -0.00000 2.05210 A40 2.03362 0.00000 0.00000 -0.00000 -0.00000 2.03362 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.16342 0.00000 0.00000 0.00000 0.00000 2.16342 A43 2.22609 -0.00000 0.00000 -0.00000 -0.00000 2.22609 A44 2.04278 0.00000 0.00000 -0.00000 -0.00000 2.04278 A45 2.01429 0.00000 0.00000 0.00000 0.00000 2.01429 A46 1.96825 0.00000 0.00000 -0.00000 -0.00000 1.96825 A47 2.19335 0.00000 0.00000 0.00000 0.00000 2.19335 A48 2.12024 -0.00000 0.00000 0.00000 0.00000 2.12024 A49 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A50 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10017 A51 2.22961 0.00000 0.00000 0.00000 0.00000 2.22961 A52 1.99306 -0.00000 0.00000 -0.00000 -0.00000 1.99306 A53 2.10157 -0.00000 0.00000 -0.00000 -0.00000 2.10157 A54 2.18851 0.00000 0.00000 0.00000 0.00000 2.18851 A55 2.12087 0.00000 0.00000 0.00000 0.00000 2.12087 A56 2.07865 -0.00000 0.00000 -0.00000 -0.00000 2.07865 A57 2.08366 -0.00000 0.00000 -0.00000 -0.00000 2.08366 A58 2.10324 0.00000 0.00000 0.00000 0.00000 2.10324 A59 2.10828 0.00000 0.00000 0.00000 0.00000 2.10828 A60 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07165 A61 2.08848 0.00000 0.00000 0.00000 0.00000 2.08848 A62 2.09983 -0.00000 0.00000 -0.00000 -0.00000 2.09983 A63 2.09488 0.00000 0.00000 0.00000 0.00000 2.09488 A64 2.09907 -0.00000 0.00000 -0.00000 -0.00000 2.09907 A65 2.09150 0.00000 0.00000 0.00000 0.00000 2.09150 A66 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A67 2.08761 0.00000 0.00000 0.00000 0.00000 2.08761 A68 2.09416 0.00000 0.00000 -0.00000 -0.00000 2.09416 A69 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A70 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A71 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A73 3.14200 0.00000 0.00000 -0.00000 -0.00000 3.14200 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00594 0.00000 0.00000 0.00000 0.00000 -0.00594 D2 3.08046 0.00000 0.00000 0.00000 0.00000 3.08046 D3 0.00231 -0.00000 0.00000 0.00000 0.00000 0.00231 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13793 D5 -2.84931 -0.00000 0.00000 -0.00000 -0.00000 -2.84932 D6 -0.76889 0.00000 0.00000 -0.00000 -0.00000 -0.76889 D7 1.31659 -0.00000 0.00000 -0.00000 -0.00000 1.31659 D8 0.00314 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0.00000 -0.00000 -0.00000 0.00804 D27 -3.08098 -0.00000 0.00000 -0.00000 -0.00000 -3.08098 D28 -0.00635 0.00000 0.00000 0.00000 0.00000 -0.00634 D29 -3.13879 0.00000 0.00000 -0.00000 -0.00000 -3.13879 D30 1.21141 0.00000 0.00000 0.00000 0.00000 1.21141 D31 -0.89141 0.00000 0.00000 0.00000 0.00000 -0.89141 D32 -2.94889 0.00000 0.00000 0.00000 0.00000 -2.94889 D33 -2.99383 -0.00000 0.00000 0.00000 0.00000 -2.99383 D34 1.18653 0.00000 0.00000 0.00000 0.00000 1.18653 D35 -0.87095 -0.00000 0.00000 0.00000 0.00000 -0.87095 D36 -0.88908 -0.00000 0.00000 0.00000 0.00000 -0.88908 D37 -2.99190 0.00000 0.00000 0.00000 0.00000 -2.99190 D38 1.23380 -0.00000 0.00000 0.00000 0.00000 1.23380 D39 -0.06905 -0.00000 0.00000 0.00000 0.00000 -0.06905 D40 -3.12420 -0.00000 0.00000 0.00000 0.00000 -3.12420 D41 1.95869 -0.00000 0.00000 0.00000 0.00000 1.95869 D42 -1.09646 -0.00000 0.00000 0.00000 0.00000 -1.09646 D43 -2.21183 0.00000 0.00000 0.00000 0.00000 -2.21183 D44 1.01621 0.00000 0.00000 0.00000 0.00000 1.01622 D45 0.10710 -0.00000 0.00000 -0.00000 -0.00000 0.10710 D46 -3.02570 -0.00000 0.00000 -0.00000 -0.00000 -3.02571 D47 -1.94156 -0.00000 0.00000 -0.00000 -0.00000 -1.94156 D48 1.20882 -0.00000 0.00000 -0.00000 -0.00000 1.20882 D49 2.24751 -0.00000 0.00000 -0.00000 -0.00000 2.24751 D50 -0.88530 -0.00000 0.00000 -0.00000 -0.00000 -0.88530 D51 -3.08673 -0.00000 0.00000 -0.00000 -0.00000 -3.08673 D52 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D53 -0.02846 -0.00000 0.00000 0.00000 0.00000 -0.02846 D54 3.05321 0.00000 0.00000 0.00000 0.00000 3.05321 D55 0.03888 0.00000 0.00000 0.00000 0.00000 0.03888 D56 3.13427 0.00000 0.00000 0.00000 0.00000 3.13427 D57 -3.01772 0.00000 0.00000 0.00000 0.00000 -3.01772 D58 0.07767 -0.00000 0.00000 0.00000 0.00000 0.07767 D59 3.13592 0.00000 0.00000 0.00000 0.00000 3.13592 D60 -0.05089 0.00000 0.00000 -0.00000 -0.00000 -0.05089 D61 0.05206 -0.00000 0.00000 -0.00000 -0.00000 0.05206 D62 -3.13475 -0.00000 0.00000 -0.00000 -0.00000 -3.13475 D63 -3.10158 -0.00000 0.00000 -0.00000 -0.00000 -3.10158 D64 0.08206 -0.00000 0.00000 0.00000 0.00000 0.08206 D65 0.08592 -0.00000 0.00000 0.00000 0.00000 0.08592 D66 -3.01363 0.00000 0.00000 0.00000 0.00000 -3.01363 D67 -0.03782 -0.00000 0.00000 -0.00000 -0.00000 -0.03782 D68 3.05958 -0.00000 0.00000 -0.00000 -0.00000 3.05958 D69 3.05048 0.00000 0.00000 -0.00000 -0.00000 3.05048 D70 -0.04363 0.00000 0.00000 -0.00000 -0.00000 -0.04363 D71 0.08518 -0.00000 0.00000 0.00000 0.00000 0.08518 D72 -3.11610 0.00000 0.00000 0.00000 0.00000 -3.11610 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01683 -0.00000 0.00000 0.00000 0.00000 0.01683 D75 0.00174 0.00000 0.00000 -0.00000 -0.00000 0.00174 D76 3.13365 -0.00000 0.00000 0.00000 0.00000 3.13365 D77 -3.13332 0.00000 0.00000 -0.00001 -0.00001 -3.13333 D78 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D79 -3.08871 -0.00000 0.00000 -0.00005 -0.00005 -3.08876 D80 0.05394 -0.00000 0.00000 -0.00005 -0.00005 0.05389 D81 0.06312 -0.00000 0.00000 -0.00005 -0.00005 0.06307 D82 -3.07742 -0.00000 0.00000 -0.00005 -0.00005 -3.07747 D83 -3.13849 0.00000 0.00000 0.00000 0.00000 -3.13849 D84 0.00762 -0.00000 0.00000 -0.00000 -0.00000 0.00762 D85 0.00205 0.00000 0.00000 -0.00000 -0.00000 0.00205 D86 -3.13503 -0.00000 0.00000 -0.00000 -0.00000 -3.13503 D87 3.13865 0.00000 0.00000 -0.00000 -0.00000 3.13865 D88 -0.00152 -0.00000 0.00000 -0.00000 -0.00000 -0.00152 D89 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D90 3.14110 -0.00000 0.00000 0.00000 0.00000 3.14110 D91 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13655 0.00000 0.00000 0.00000 0.00000 3.13655 D94 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00379 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14090 0.00000 0.00000 -0.00000 -0.00000 3.14090 D97 3.13939 0.00000 0.00000 0.00000 0.00000 3.13939 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00193 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D106 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-4.818055D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232998 5.345030 7.761934 2 9 0 -0.190510 7.364945 1.404124 3 9 0 2.984915 10.101591 4.850506 4 8 0 2.750460 5.900376 5.089310 5 1 0 1.807522 5.708601 5.015880 6 7 0 4.881590 6.221712 1.538578 7 7 0 4.823720 8.230833 2.567274 8 7 0 4.701907 7.230231 3.467402 9 7 0 1.897491 7.717778 8.766771 10 7 0 -0.126128 9.166921 15.928867 11 6 0 4.932422 7.573724 1.431009 12 6 0 4.726903 6.044485 2.835254 13 6 0 4.432869 7.515271 4.852067 14 6 0 2.936214 7.293472 5.171724 15 6 0 2.054723 8.057728 4.143425 16 6 0 1.276309 7.346428 3.231460 17 6 0 0.556276 8.057437 2.289050 18 6 0 0.540319 9.448879 2.264298 19 6 0 1.343752 10.158558 3.141665 20 6 0 2.091766 9.443498 4.033642 21 6 0 2.580970 7.822247 6.499324 22 6 0 2.227455 7.106035 7.620356 23 6 0 1.797238 5.503446 9.373221 24 6 0 1.660103 6.849269 9.749259 25 6 0 1.279791 7.324116 11.084756 26 6 0 1.086431 6.437879 12.147340 27 6 0 0.724759 6.907747 13.396084 28 6 0 0.552446 8.280027 13.595319 29 6 0 0.745443 9.175296 12.538756 30 6 0 1.106546 8.695446 11.294974 31 6 0 0.178041 8.769364 14.883566 32 1 0 5.059802 8.087038 0.492428 33 1 0 4.632995 5.108155 3.356886 34 1 0 1.257850 6.267782 3.199761 35 1 0 -0.142559 9.934014 1.572894 36 1 0 2.587619 8.896364 6.618275 37 1 0 1.651099 4.629204 9.985859 38 1 0 1.220021 5.374654 12.011952 39 1 0 0.576694 6.220009 14.215261 40 1 0 0.611385 10.235038 12.697902 41 1 0 1.257388 9.376962 10.471300 42 1 0 4.710496 8.546199 5.035050 43 1 0 5.017472 6.852214 5.486242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097549 0.000000 3 F 5.627315 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802503 4.447515 4.551040 0.965040 0.000000 6 N 6.820100 5.201082 5.442399 4.153633 4.669562 7 N 6.482607 5.219692 3.477655 4.011247 4.631931 8 N 5.300236 5.311404 3.620186 2.864829 3.618095 9 N 2.598499 7.661124 4.711920 4.189777 4.256063 10 N 9.320469 14.636237 11.544795 11.680800 11.610008 11 C 7.234264 5.127255 4.677163 4.576486 5.108326 12 C 5.566056 5.288922 4.853440 3.001310 3.659335 13 C 4.244609 5.769449 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407840 1.951935 15 C 4.525939 3.608988 2.354272 2.456200 2.518072 16 C 5.044407 2.343300 3.623751 2.777732 2.479681 17 C 6.334114 1.349196 4.078959 4.160386 3.810282 18 C 7.066169 2.369977 3.618087 5.045522 4.813179 19 C 6.731099 3.630053 2.369978 4.889199 4.850761 20 C 5.542341 4.055062 1.377705 3.755267 3.872343 21 C 2.802119 5.818186 2.842039 2.389656 2.695612 22 C 1.766696 6.674963 4.149599 2.851902 2.985375 23 C 1.676672 8.421569 6.558084 4.406595 4.362180 24 C 2.557422 8.563409 6.027480 4.878976 4.871112 25 C 3.983282 9.791736 7.034749 6.335241 6.302352 26 C 4.662695 10.858486 8.382769 7.271430 7.204827 27 C 6.038254 12.035524 9.398715 8.609341 8.534526 28 C 6.742911 12.248045 9.257795 9.101989 9.044016 29 C 6.300935 11.319603 8.061169 8.380897 8.351027 30 C 4.997655 10.063871 6.858329 7.001795 6.988536 31 C 8.164959 13.557418 10.503126 10.525013 10.459192 32 H 8.267717 5.377582 5.230337 5.589801 6.057715 33 H 5.022005 5.672088 5.466395 2.678216 3.331080 34 H 4.755607 2.554570 4.517278 2.435830 1.978158 35 H 8.062646 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103328 2.176103 3.367521 3.652130 37 H 2.407666 9.193584 7.622200 5.176936 5.088247 38 H 4.369171 10.884709 8.760429 7.109262 7.028635 39 H 6.719699 12.885057 10.419445 9.386714 9.295433 40 H 7.134816 11.680321 8.199578 9.014190 8.996268 41 H 4.954691 9.399910 5.924758 6.578885 6.597054 42 H 4.880715 6.212797 2.330436 3.293185 4.059507 43 H 3.899189 6.636991 3.885086 2.490560 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961773 6.874577 6.015461 0.000000 10 N 15.518760 14.279686 13.503660 7.582260 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781474 14.308887 13 C 3.585227 2.425917 1.439071 4.668411 12.091646 14 C 4.258275 3.350297 2.454870 3.766078 11.340365 15 C 4.259971 3.190856 2.854705 4.638494 12.036739 16 C 4.138706 3.715837 3.435680 5.582423 12.903689 17 C 4.758301 4.280018 4.388512 6.623828 13.701870 18 C 5.457830 4.463514 4.867102 6.864459 13.683717 19 C 5.530366 4.019481 4.467484 6.156773 12.909548 20 C 4.938457 3.329319 3.468719 5.041663 12.103386 21 C 5.697680 4.545095 3.747187 2.370522 9.902162 22 C 6.694362 5.791321 4.835842 1.340661 8.877948 23 C 8.450489 7.932159 6.804233 2.298064 7.752219 24 C 8.842346 7.968570 6.989953 1.332645 6.837375 25 C 10.262444 9.269793 8.351274 2.430962 5.370098 26 C 11.269241 10.438375 9.436144 3.704619 4.818498 27 C 12.583733 11.653976 10.700487 4.843757 3.498982 28 C 12.974712 11.826411 10.995218 5.043822 2.586985 29 C 12.117561 10.814565 10.085948 4.204693 3.500366 30 C 10.749771 9.497683 8.737526 2.823692 4.818168 31 C 14.377156 13.174346 12.375908 6.440304 1.158976 32 H 2.146073 2.093179 3.116517 8.865739 16.320040 33 H 2.146638 3.226606 2.126069 6.599998 14.041992 34 H 3.986620 4.119349 3.586010 5.788197 13.128235 35 H 6.246954 5.343551 5.862461 7.799063 14.376463 36 H 6.182182 4.674792 4.144178 2.545855 9.701792 37 H 9.183066 8.835873 7.652650 3.329590 7.685620 38 H 11.127271 10.504588 9.411485 4.059605 5.615660 39 H 13.387696 12.560105 11.556574 5.802917 3.480617 40 H 12.604441 11.153037 10.533915 4.841948 3.481945 41 H 10.143173 8.746768 8.094921 2.463339 5.634117 42 H 4.202122 2.490420 2.046795 4.746054 11.935388 43 H 4.000006 3.233961 2.078026 4.609268 11.868568 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513405 0.000000 14 C 4.249275 3.197754 1.546399 0.000000 15 C 3.984045 3.592354 2.540081 1.555157 0.000000 16 C 4.081722 3.709263 3.552287 2.553961 1.394116 17 C 4.485629 4.663093 4.678778 3.815436 2.384124 18 C 4.847798 5.426175 5.058393 4.340417 2.785649 19 C 4.741969 5.335279 4.410792 3.855618 2.433616 20 C 4.282415 4.464680 3.141439 2.575060 1.390604 21 C 5.592755 4.603355 2.497443 1.472522 2.425417 22 C 6.770790 5.501939 3.562969 2.556026 3.608962 23 C 8.786021 7.184753 5.606677 4.706807 5.825927 24 C 8.968065 7.606340 5.666946 4.772798 5.748172 25 C 10.324672 9.031851 6.987478 6.140734 7.022876 26 C 11.442095 10.006135 8.098174 7.267252 8.223391 27 C 12.700826 11.326672 9.333777 8.525222 9.418225 28 C 12.948108 11.755967 9.596197 8.809801 9.573117 29 C 11.978225 10.945865 8.685504 7.912894 8.569992 30 C 10.639238 9.576087 7.346311 6.542736 7.242263 31 C 14.317995 13.163546 10.968468 10.203217 10.926069 32 H 1.077335 3.125969 4.441443 5.199538 4.728757 33 H 3.142880 1.075933 2.840743 3.308824 3.995761 34 H 4.282108 3.495290 3.790393 2.785244 2.174722 35 H 5.598797 6.358745 6.126812 5.422442 3.867315 36 H 5.844245 5.198172 2.903765 2.187073 2.666865 37 H 9.624071 7.911684 6.513328 5.650286 6.786142 38 H 11.426907 9.846760 8.134408 7.308619 8.355199 39 H 13.573578 12.114438 10.208682 9.407720 10.344257 40 H 12.357056 11.479114 9.141007 8.408388 8.944438 41 H 9.923931 9.025084 6.717541 5.936740 6.512920 42 H 3.739528 3.331358 1.083224 2.176254 2.843718 43 H 4.119797 2.786502 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550701 4.677724 4.974498 4.273515 2.991214 22 C 4.497208 5.667524 6.084629 5.491584 4.283301 23 C 6.433442 7.632059 8.226972 7.791534 6.642429 24 C 6.547990 7.637592 8.002283 7.396740 6.291633 25 C 7.853329 8.855827 9.102852 8.433910 7.407381 26 C 8.964063 10.004494 10.345960 9.747402 8.710714 27 C 10.189025 11.167648 11.419633 10.775157 9.795614 28 C 10.430971 11.308460 11.391155 10.650536 9.754427 29 C 9.500123 10.312219 10.280147 9.467317 8.615189 30 C 8.177342 9.045248 9.079724 8.286941 7.365947 31 C 11.789933 12.620290 12.642741 11.881118 11.038010 32 H 4.729231 4.848760 5.041812 5.011855 4.815539 33 H 4.036451 5.143751 6.065116 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948715 4.855135 4.842915 3.902198 2.688039 37 H 7.290108 8.496604 9.169820 8.804045 7.668148 38 H 8.999340 10.108052 10.586694 10.078841 8.998271 39 H 11.063551 12.066940 12.379517 11.778160 10.786644 40 H 9.919663 10.634339 10.463422 9.584564 8.825388 41 H 7.519223 8.317566 8.238582 7.371695 6.491845 42 H 4.060300 5.003694 5.087463 4.185639 2.943758 43 H 4.395974 5.619329 6.096597 5.470390 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515219 2.218117 1.404084 0.000000 25 C 4.792430 3.598290 2.551851 1.467539 0.000000 26 C 6.004182 4.716137 3.012333 2.499826 1.397100 27 C 7.200495 5.971301 4.393825 3.765318 2.413226 28 C 7.394432 6.315386 5.204328 4.250430 2.783114 29 C 6.455590 5.537947 4.960783 3.745437 2.413816 30 C 5.092608 4.157581 3.789335 2.470634 1.398124 31 C 8.773062 7.727935 6.606961 5.678414 4.211122 32 H 6.503655 7.732524 9.807536 9.938760 11.272442 33 H 4.631632 5.287279 6.662886 7.261680 8.710593 34 H 3.879964 4.602658 6.243937 6.587553 7.955468 35 H 6.012227 7.084224 9.178118 8.922903 9.965448 36 H 1.080704 2.083065 4.441432 3.854082 4.912416 37 H 4.818310 3.473108 1.077488 2.232655 2.933938 38 H 6.183201 4.826875 2.704195 2.736411 2.159554 39 H 8.131419 6.855860 5.044655 4.638417 3.393148 40 H 6.937089 6.179305 5.903196 4.610612 3.394477 41 H 4.466050 3.771739 4.062185 2.659465 2.142663 42 H 2.683857 3.863078 6.046912 5.865854 7.061315 43 H 2.811377 3.521798 5.224719 5.426348 6.748060 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785012 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423541 13.663370 13.857824 12.841808 11.519262 33 H 9.571748 10.922377 11.468965 10.768539 9.397751 34 H 8.950837 10.230285 10.611991 9.794540 8.452746 35 H 11.205011 12.235128 12.155551 11.027889 9.879936 36 H 6.234443 7.305035 7.293898 6.206731 4.909731 37 H 2.874396 4.204699 5.250119 5.291922 4.306349 38 H 1.080104 2.124024 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139423 1.079656 42 H 8.256121 9.406249 9.520422 8.510171 7.224775 43 H 7.745643 8.999781 9.366549 8.566498 7.241147 31 32 33 34 35 31 C 0.000000 32 H 15.211904 0.000000 33 H 12.888577 4.154640 0.000000 34 H 11.997299 5.009410 3.572257 0.000000 35 H 13.365372 5.625237 7.019790 4.248423 0.000000 36 H 8.610298 6.655276 5.400994 4.512644 5.829790 37 H 6.580149 10.663072 7.284530 6.992189 10.106245 38 H 4.566831 12.441881 9.307501 8.857416 11.472503 39 H 2.665477 14.556792 11.644487 11.036643 13.196234 40 H 2.667042 13.167229 11.389155 10.313666 11.154589 41 H 4.582822 10.756400 8.957249 7.908367 9.025064 42 H 10.843718 4.579111 3.826537 4.525509 6.120841 43 H 10.742684 5.144391 2.779158 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585175 2.201494 0.000000 39 H 8.301860 4.644658 2.446030 0.000000 40 H 6.531418 6.313601 4.946141 4.292323 0.000000 41 H 4.104423 4.788723 4.288762 4.944385 2.472119 42 H 2.671296 7.015217 8.421359 10.333235 8.852920 43 H 3.371087 6.043243 7.693420 9.814069 9.103029 41 42 43 41 H 0.000000 42 H 6.493607 0.000000 43 H 6.735234 1.779717 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): 0.3356619 0.0584122 0.0556087 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 2821.9892699474 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 = 2821.9540798229 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= 0.000046 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 3061. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1874 1830. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3061. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3169 985. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.44D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001185 -0.000000249 -0.000000583 2 9 -0.000001738 0.000002894 0.000000628 3 9 0.000001007 -0.000000037 0.000000370 4 8 -0.000001606 0.000000066 -0.000000588 5 1 -0.000001770 0.000000709 -0.000000371 6 7 -0.000002410 -0.000000427 -0.000001125 7 7 -0.000000822 -0.000000633 -0.000000607 8 7 -0.000001232 -0.000000800 -0.000000839 9 7 0.000000635 -0.000000283 0.000000108 10 7 0.000003637 -0.000000761 0.000001054 11 6 -0.000001630 -0.000000426 -0.000000807 12 6 -0.000002196 -0.000000646 -0.000001115 13 6 -0.000000646 -0.000000956 -0.000000664 14 6 -0.000000693 -0.000000092 -0.000000272 15 6 -0.000000509 0.000000797 0.000000135 16 6 -0.000001243 0.000001481 0.000000179 17 6 -0.000001030 0.000002189 0.000000585 18 6 -0.000000135 0.000002213 0.000000941 19 6 0.000000580 0.000001402 0.000000895 20 6 0.000000386 0.000000810 0.000000476 21 6 0.000000034 -0.000000179 -0.000000083 22 6 -0.000000107 -0.000000210 -0.000000154 23 6 -0.000000669 -0.000000376 -0.000000396 24 6 0.000000332 -0.000000387 -0.000000022 25 6 0.000001050 -0.000000465 0.000000197 26 6 0.000000778 -0.000000602 0.000000026 27 6 0.000001453 -0.000000679 0.000000245 28 6 0.000002388 -0.000000623 0.000000622 29 6 0.000002644 -0.000000482 0.000000802 30 6 0.000001981 -0.000000409 0.000000582 31 6 0.000003066 -0.000000689 0.000000885 32 1 -0.000001535 -0.000000279 -0.000000717 33 1 -0.000002638 -0.000000716 -0.000001332 34 1 -0.000001931 0.000001508 -0.000000068 35 1 -0.000000033 0.000002821 0.000001247 36 1 0.000000768 -0.000000195 0.000000204 37 1 -0.000001025 -0.000000435 -0.000000573 38 1 0.000000060 -0.000000664 -0.000000284 39 1 0.000001236 -0.000000789 0.000000125 40 1 0.000003383 -0.000000436 0.000001107 41 1 0.000002180 -0.000000298 0.000000702 42 1 0.000000073 -0.000001176 -0.000000500 43 1 -0.000000888 -0.000001490 -0.000001013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003637 RMS 0.000001160 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 0.000000013 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 DE= -2.50D-11 DEPred=-4.82D-12 R= 5.19D+00 Trust test= 5.19D+00 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00089 0.00346 0.00512 0.00618 0.00961 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01973 0.02088 0.02119 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02326 0.02383 0.02478 0.02504 0.02517 Eigenvalues --- 0.02724 0.02939 0.03939 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07141 0.07338 Eigenvalues --- 0.07947 0.08365 0.09125 0.11870 0.12707 Eigenvalues --- 0.14211 0.15808 0.15870 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16099 Eigenvalues --- 0.16142 0.16756 0.20178 0.21427 0.22088 Eigenvalues --- 0.22718 0.23006 0.23188 0.23739 0.23818 Eigenvalues --- 0.24025 0.24399 0.24804 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33117 0.34248 0.34730 Eigenvalues --- 0.34949 0.35365 0.35519 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38014 0.40979 Eigenvalues --- 0.41089 0.41391 0.42084 0.42497 0.42970 Eigenvalues --- 0.44026 0.45216 0.45580 0.46210 0.46382 Eigenvalues --- 0.46631 0.47178 0.47474 0.47844 0.49753 Eigenvalues --- 0.50297 0.52079 0.52447 0.52611 0.53458 Eigenvalues --- 0.53977 0.54752 0.55082 0.57035 0.57640 Eigenvalues --- 0.60902 0.67164 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-4.09740996D-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= 8.93653451D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003312 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 3.33857 0.00000 0.00000 0.00000 0.00000 3.33857 R2 3.16845 0.00000 0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 -0.00000 0.00000 0.00000 0.00000 2.54961 R4 2.60348 -0.00000 0.00000 -0.00000 -0.00000 2.60348 R5 1.82366 0.00000 0.00000 0.00000 0.00000 1.82366 R6 2.66043 -0.00000 0.00000 0.00000 0.00000 2.66043 R7 2.56481 0.00000 0.00000 -0.00000 -0.00000 2.56481 R8 2.49036 0.00000 0.00000 0.00000 0.00000 2.49036 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48893 0.00000 0.00000 0.00000 0.00000 2.48893 R11 2.53972 -0.00000 0.00000 -0.00000 -0.00000 2.53972 R12 2.71945 0.00000 0.00000 0.00000 0.00000 2.71945 R13 2.53348 0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.51833 0.00000 0.00000 -0.00000 -0.00000 2.51833 R15 2.19015 -0.00000 0.00000 -0.00000 -0.00000 2.19015 R16 2.03587 0.00000 0.00000 0.00000 0.00000 2.03587 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92227 -0.00000 0.00000 0.00000 0.00000 2.92227 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05588 -0.00000 0.00000 0.00000 0.00000 2.05588 R21 2.93882 0.00000 0.00000 0.00000 0.00000 2.93882 R22 2.78266 -0.00000 0.00000 -0.00000 -0.00000 2.78266 R23 2.63450 0.00000 0.00000 -0.00000 -0.00000 2.63450 R24 2.62786 -0.00000 0.00000 -0.00000 -0.00000 2.62786 R25 2.61310 -0.00000 0.00000 0.00000 0.00000 2.61310 R26 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R27 2.63003 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R28 2.61775 -0.00000 0.00000 -0.00000 -0.00000 2.61775 R29 2.05252 0.00000 0.00000 0.00000 0.00000 2.05252 R30 2.58171 -0.00000 0.00000 -0.00000 -0.00000 2.58171 R31 2.60113 0.00000 0.00000 -0.00000 -0.00000 2.60113 R32 2.04223 0.00000 0.00000 0.00000 0.00000 2.04223 R33 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R34 2.03616 0.00000 0.00000 0.00000 0.00000 2.03616 R35 2.77325 -0.00000 0.00000 -0.00000 -0.00000 2.77325 R36 2.64014 -0.00000 0.00000 -0.00000 -0.00000 2.64014 R37 2.64207 -0.00000 0.00000 -0.00000 -0.00000 2.64207 R38 2.61230 -0.00000 0.00000 0.00000 0.00000 2.61230 R39 2.04110 0.00000 0.00000 0.00000 0.00000 2.04110 R40 2.64058 0.00000 0.00000 0.00000 0.00000 2.64058 R41 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R42 2.64229 0.00000 0.00000 0.00000 0.00000 2.64229 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R45 2.04086 -0.00000 0.00000 0.00000 0.00000 2.04086 R46 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 A1 1.55281 0.00000 0.00000 -0.00000 -0.00000 1.55281 A2 1.90712 -0.00000 0.00000 -0.00000 -0.00000 1.90712 A3 1.78887 0.00000 0.00000 0.00000 0.00000 1.78887 A4 1.78510 -0.00000 0.00000 -0.00000 -0.00000 1.78510 A5 1.91589 0.00000 0.00000 0.00000 0.00000 1.91589 A6 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A7 2.25339 -0.00000 0.00000 -0.00000 -0.00000 2.25339 A8 1.95723 0.00000 0.00000 -0.00000 -0.00000 1.95723 A9 2.01034 0.00000 0.00000 0.00000 0.00000 2.01034 A10 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A11 2.12192 0.00000 0.00000 0.00000 0.00000 2.12192 A12 1.92446 -0.00000 0.00000 -0.00000 -0.00000 1.92446 A13 2.21970 0.00000 0.00000 0.00000 0.00000 2.21970 A14 2.13902 0.00000 0.00000 -0.00000 -0.00000 2.13902 A15 1.92989 -0.00000 0.00000 0.00000 0.00000 1.92989 A16 1.87877 0.00000 0.00000 -0.00000 -0.00000 1.87877 A17 1.91740 -0.00000 0.00000 -0.00000 -0.00000 1.91740 A18 1.92798 0.00000 0.00000 -0.00000 -0.00000 1.92798 A19 1.88826 0.00000 0.00000 0.00000 0.00000 1.88826 A20 1.92181 0.00000 0.00000 0.00000 0.00000 1.92181 A21 1.83125 -0.00000 0.00000 0.00000 0.00000 1.83125 A22 1.95281 0.00000 0.00000 0.00000 0.00000 1.95281 A23 1.95658 0.00000 0.00000 -0.00000 -0.00000 1.95658 A24 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A25 1.94803 -0.00000 0.00000 -0.00000 -0.00000 1.94803 A26 1.85764 0.00000 0.00000 0.00000 0.00000 1.85764 A27 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A28 2.12566 -0.00000 0.00000 -0.00000 -0.00000 2.12566 A29 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 A30 2.06487 -0.00000 0.00000 0.00000 0.00000 2.06487 A31 2.13967 0.00000 0.00000 -0.00000 -0.00000 2.13967 A32 2.07712 0.00000 0.00000 -0.00000 -0.00000 2.07712 A33 2.06157 0.00000 0.00000 -0.00000 -0.00000 2.06157 A34 2.08879 -0.00000 0.00000 -0.00000 -0.00000 2.08879 A35 2.13195 -0.00000 0.00000 0.00000 0.00000 2.13195 A36 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A37 2.05453 0.00000 0.00000 0.00000 0.00000 2.05453 A38 2.14004 0.00000 0.00000 0.00000 0.00000 2.14004 A39 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 A40 2.03362 0.00000 0.00000 0.00000 0.00000 2.03362 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.16342 -0.00000 0.00000 -0.00000 -0.00000 2.16342 A43 2.22609 0.00000 0.00000 0.00000 0.00000 2.22609 A44 2.04278 -0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01429 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2.09488 A64 2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A65 2.09150 -0.00000 0.00000 -0.00000 -0.00000 2.09150 A66 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A67 2.08761 -0.00000 0.00000 -0.00000 -0.00000 2.08761 A68 2.09416 -0.00000 0.00000 0.00000 0.00000 2.09416 A69 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A70 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A71 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A72 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A73 3.14200 -0.00000 0.00000 0.00000 0.00000 3.14200 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00594 -0.00000 0.00000 -0.00000 -0.00000 -0.00594 D2 3.08046 -0.00000 0.00000 -0.00000 -0.00000 3.08046 D3 0.00231 0.00000 0.00000 -0.00000 -0.00000 0.00231 D4 3.13793 0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.84932 0.00000 0.00000 0.00000 0.00000 -2.84931 D6 -0.76889 -0.00000 0.00000 0.00000 0.00000 -0.76889 D7 1.31659 0.00000 0.00000 0.00000 0.00000 1.31659 D8 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D9 3.13666 -0.00000 0.00000 -0.00000 -0.00000 3.13666 D10 -0.01124 -0.00000 0.00000 -0.00000 -0.00000 -0.01124 D11 3.13337 -0.00000 0.00000 -0.00000 -0.00000 3.13337 D12 -0.01275 0.00000 0.00000 0.00000 0.00000 -0.01275 D13 -3.04142 0.00000 0.00000 -0.00000 -0.00000 -3.04142 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00595 D15 -3.12773 0.00000 0.00000 0.00000 0.00000 -3.12773 D16 0.01589 0.00000 0.00000 0.00000 0.00000 0.01589 D17 -3.12856 -0.00000 0.00000 0.00000 0.00000 -3.12856 D18 3.03232 0.00000 0.00000 0.00000 0.00000 3.03233 D19 -0.11212 0.00000 0.00000 0.00000 0.00000 -0.11212 D20 1.76021 0.00000 0.00000 0.00000 0.00000 1.76021 D21 -0.34729 0.00000 0.00000 0.00000 0.00000 -0.34728 D22 -2.43999 0.00000 0.00000 0.00000 0.00000 -2.43999 D23 -1.24429 0.00000 0.00000 0.00000 0.00000 -1.24429 D24 2.93140 0.00000 0.00000 0.00000 0.00000 2.93140 D25 0.83869 0.00000 0.00000 0.00000 0.00000 0.83870 D26 0.00804 0.00000 0.00000 0.00000 0.00000 0.00804 D27 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D45 0.10710 0.00000 0.00000 0.00000 0.00000 0.10710 D46 -3.02571 0.00000 0.00000 0.00000 0.00000 -3.02570 D47 -1.94156 0.00000 0.00000 0.00000 0.00000 -1.94156 D48 1.20882 0.00000 0.00000 0.00000 0.00000 1.20882 D49 2.24751 0.00000 0.00000 0.00000 0.00000 2.24751 D50 -0.88530 0.00000 0.00000 0.00000 0.00000 -0.88530 D51 -3.08673 0.00000 0.00000 0.00000 0.00000 -3.08673 D52 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D53 -0.02846 -0.00000 0.00000 -0.00000 -0.00000 -0.02846 D54 3.05321 -0.00000 0.00000 -0.00000 -0.00000 3.05321 D55 0.03888 -0.00000 0.00000 -0.00000 -0.00000 0.03888 D56 3.13427 -0.00000 0.00000 -0.00000 -0.00000 3.13427 D57 -3.01772 -0.00000 0.00000 -0.00000 -0.00000 -3.01772 D58 0.07767 0.00000 0.00000 -0.00000 -0.00000 0.07767 D59 3.13592 -0.00000 0.00000 -0.00000 -0.00000 3.13592 D60 -0.05089 -0.00000 0.00000 0.00000 0.00000 -0.05089 D61 0.05206 0.00000 0.00000 -0.00000 -0.00000 0.05206 D62 -3.13475 0.00000 0.00000 0.00000 0.00000 -3.13475 D63 -3.10158 0.00000 0.00000 0.00000 0.00000 -3.10158 D64 0.08206 0.00000 0.00000 -0.00000 -0.00000 0.08206 D65 0.08592 0.00000 0.00000 -0.00000 -0.00000 0.08592 D66 -3.01363 -0.00000 0.00000 -0.00000 -0.00000 -3.01363 D67 -0.03782 0.00000 0.00000 0.00000 0.00000 -0.03782 D68 3.05958 0.00000 0.00000 0.00000 0.00000 3.05958 D69 3.05048 0.00000 0.00000 0.00000 0.00000 3.05048 D70 -0.04363 -0.00000 0.00000 0.00000 0.00000 -0.04363 D71 0.08518 0.00000 0.00000 -0.00000 -0.00000 0.08517 D72 -3.11610 -0.00000 0.00000 -0.00000 -0.00000 -3.11610 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01683 0.00000 0.00000 -0.00000 -0.00000 0.01683 D75 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D76 3.13365 0.00000 0.00000 -0.00000 -0.00000 3.13365 D77 -3.13333 -0.00000 0.00000 0.00001 0.00001 -3.13332 D78 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D79 -3.08876 0.00000 0.00000 0.00005 0.00005 -3.08870 D80 0.05389 0.00000 0.00000 0.00005 0.00005 0.05394 D81 0.06307 0.00000 0.00000 0.00006 0.00006 0.06313 D82 -3.07747 0.00000 0.00000 0.00005 0.00005 -3.07741 D83 -3.13849 -0.00000 0.00000 -0.00000 -0.00000 -3.13849 D84 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D85 0.00205 -0.00000 0.00000 0.00000 0.00000 0.00205 D86 -3.13503 0.00000 0.00000 0.00001 0.00001 -3.13503 D87 3.13865 -0.00000 0.00000 0.00000 0.00000 3.13865 D88 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D89 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D90 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D91 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D94 -0.00379 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D97 3.13939 -0.00000 0.00000 -0.00000 -0.00000 3.13939 D98 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D106 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 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=-5.709584D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232977 5.345029 7.761930 2 9 0 -0.190502 7.364970 1.404111 3 9 0 2.984927 10.101590 4.850510 4 8 0 2.750444 5.900376 5.089307 5 1 0 1.807505 5.708607 5.015873 6 7 0 4.881588 6.221700 1.538583 7 7 0 4.823730 8.230821 2.567280 8 7 0 4.701905 7.230219 3.467406 9 7 0 1.897486 7.717779 8.766771 10 7 0 -0.126113 9.166917 15.928874 11 6 0 4.932431 7.573712 1.431015 12 6 0 4.726894 6.044473 2.835258 13 6 0 4.432864 7.515260 4.852071 14 6 0 2.936207 7.293471 5.171723 15 6 0 2.054725 8.057734 4.143422 16 6 0 1.276309 7.346440 3.231453 17 6 0 0.556285 8.057455 2.289042 18 6 0 0.540337 9.448898 2.264291 19 6 0 1.343771 10.158570 3.141663 20 6 0 2.091777 9.443503 4.033641 21 6 0 2.580963 7.822246 6.499323 22 6 0 2.227444 7.106036 7.620354 23 6 0 1.797220 5.503446 9.373218 24 6 0 1.660095 6.849270 9.749258 25 6 0 1.279788 7.324117 11.084756 26 6 0 1.086487 6.437883 12.147354 27 6 0 0.724820 6.907750 13.396100 28 6 0 0.552451 8.280025 13.595323 29 6 0 0.745389 9.175290 12.538745 30 6 0 1.106489 8.695442 11.294961 31 6 0 0.178051 8.769361 14.883571 32 1 0 5.059820 8.087025 0.492434 33 1 0 4.632977 5.108144 3.356890 34 1 0 1.257844 6.267795 3.199752 35 1 0 -0.142534 9.934038 1.572885 36 1 0 2.587619 8.896363 6.618275 37 1 0 1.651073 4.629206 9.985855 38 1 0 1.220125 5.374662 12.011977 39 1 0 0.576802 6.220016 14.215288 40 1 0 0.611289 10.235028 12.697882 41 1 0 1.257285 9.376954 10.471277 42 1 0 4.710498 8.546187 5.035055 43 1 0 5.017461 6.852199 5.486247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097554 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802506 4.447516 4.551040 0.965040 0.000000 6 N 6.820098 5.201082 5.442401 4.153633 4.669561 7 N 6.482606 5.219692 3.477659 4.011248 4.631931 8 N 5.300234 5.311403 3.620188 2.864829 3.618094 9 N 2.598499 7.661131 4.711920 4.189777 4.256066 10 N 9.320467 14.636253 11.544798 11.680800 11.610012 11 C 7.234263 5.127255 4.677167 4.576486 5.108326 12 C 5.566053 5.288921 4.853441 3.001309 3.659334 13 C 4.244606 5.769448 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407841 1.951935 15 C 4.525941 3.608988 2.354272 2.456200 2.518072 16 C 5.044411 2.343300 3.623751 2.777733 2.479682 17 C 6.334118 1.349196 4.078959 4.160386 3.810282 18 C 7.066173 2.369977 3.618088 5.045523 4.813179 19 C 6.731101 3.630053 2.369978 4.889199 4.850761 20 C 5.542343 4.055062 1.377704 3.755267 3.872343 21 C 2.802119 5.818187 2.842038 2.389656 2.695613 22 C 1.766697 6.674968 4.149598 2.851902 2.985377 23 C 1.676672 8.421578 6.558084 4.406595 4.362184 24 C 2.557422 8.563418 6.027479 4.878976 4.871116 25 C 3.983281 9.791747 7.034749 6.335241 6.302356 26 C 4.662694 10.858520 8.382766 7.271430 7.204840 27 C 6.038253 12.035558 9.398713 8.609342 8.534538 28 C 6.742910 12.248059 9.257796 9.101989 9.044020 29 C 6.300935 11.319595 8.061174 8.380897 8.351023 30 C 4.997654 10.063859 6.858334 7.001795 6.988530 31 C 8.164958 13.557433 10.503129 10.525013 10.459197 32 H 8.267717 5.377583 5.230341 5.589802 6.057716 33 H 5.022001 5.672086 5.466395 2.678214 3.331077 34 H 4.755611 2.554570 4.517278 2.435830 1.978159 35 H 8.062650 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103329 2.176102 3.367520 3.652130 37 H 2.407667 9.193592 7.622200 5.176937 5.088251 38 H 4.369170 10.884760 8.760421 7.109262 7.028655 39 H 6.719698 12.885105 10.419441 9.386715 9.295450 40 H 7.134815 11.680298 8.199586 9.014189 8.996259 41 H 4.954690 9.399876 5.924767 6.578885 6.597040 42 H 4.880713 6.212796 2.330436 3.293185 4.059507 43 H 3.899185 6.636991 3.885086 2.490561 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961772 6.874577 6.015459 0.000000 10 N 15.518758 14.279686 13.503657 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781471 14.308883 13 C 3.585227 2.425917 1.439071 4.668408 12.091643 14 C 4.258276 3.350298 2.454870 3.766078 11.340366 15 C 4.259973 3.190858 2.854705 4.638496 12.036745 16 C 4.138706 3.715838 3.435679 5.582428 12.903699 17 C 4.758302 4.280019 4.388511 6.623834 13.701883 18 C 5.457832 4.463516 4.867101 6.864465 13.683732 19 C 5.530367 4.019484 4.467484 6.156777 12.909559 20 C 4.938459 3.329321 3.468720 5.041666 12.103393 21 C 5.697681 4.545096 3.747187 2.370522 9.902164 22 C 6.694361 5.791321 4.835841 1.340661 8.877948 23 C 8.450486 7.932158 6.804230 2.298064 7.752217 24 C 8.842344 7.968568 6.989949 1.332645 6.837374 25 C 10.262442 9.269792 8.351271 2.430962 5.370098 26 C 11.269230 10.438363 9.436129 3.704618 4.818498 27 C 12.583723 11.653966 10.700474 4.843756 3.498982 28 C 12.974710 11.826410 10.995215 5.043823 2.586985 29 C 12.117566 10.814574 10.085956 4.204694 3.500366 30 C 10.749777 9.497694 8.737535 2.823694 4.818168 31 C 14.377154 13.174346 12.375905 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865740 16.320041 33 H 2.146638 3.226606 2.126069 6.599994 14.041986 34 H 3.986619 4.119349 3.586008 5.788202 13.128244 35 H 6.246955 5.343552 5.862461 7.799070 14.376480 36 H 6.182183 4.674794 4.144178 2.545855 9.701794 37 H 9.183065 8.835873 7.652648 3.329589 7.685615 38 H 11.127253 10.504566 9.411459 4.059602 5.615661 39 H 13.387682 12.560088 11.556554 5.802916 3.480617 40 H 12.604452 11.153054 10.533931 4.841950 3.481944 41 H 10.143186 8.746789 8.094941 2.463343 5.634118 42 H 4.202122 2.490420 2.046795 4.746051 11.935385 43 H 4.000006 3.233960 2.078026 4.609263 11.868560 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249276 3.197754 1.546399 0.000000 15 C 3.984046 3.592354 2.540080 1.555157 0.000000 16 C 4.081723 3.709262 3.552287 2.553961 1.394116 17 C 4.485630 4.663093 4.678778 3.815436 2.384124 18 C 4.847800 5.426175 5.058392 4.340417 2.785649 19 C 4.741971 5.335279 4.410791 3.855618 2.433616 20 C 4.282418 4.464681 3.141439 2.575060 1.390604 21 C 5.592756 4.603354 2.497442 1.472522 2.425417 22 C 6.770790 5.501937 3.562967 2.556026 3.608964 23 C 8.786019 7.184749 5.606673 4.706807 5.825930 24 C 8.968064 7.606336 5.666942 4.772798 5.748175 25 C 10.324671 9.031847 6.987474 6.140734 7.022880 26 C 11.442085 10.006121 8.098156 7.267249 8.223401 27 C 12.700817 11.326660 9.333761 8.525220 9.418235 28 C 12.948108 11.755963 9.596193 8.809801 9.573122 29 C 11.978233 10.945870 8.685513 7.912897 8.569991 30 C 10.639246 9.576093 7.346322 6.542739 7.242261 31 C 14.317995 13.163542 10.968464 10.203218 10.926075 32 H 1.077335 3.125969 4.441443 5.199539 4.728759 33 H 3.142880 1.075933 2.840743 3.308823 3.995760 34 H 4.282108 3.495288 3.790393 2.785244 2.174722 35 H 5.598798 6.358745 6.126812 5.422442 3.867315 36 H 5.844247 5.198172 2.903765 2.187073 2.666865 37 H 9.624070 7.911681 6.513326 5.650287 6.786145 38 H 11.426889 9.846738 8.134378 7.308613 8.355213 39 H 13.573564 12.114419 10.208658 9.407718 10.344271 40 H 12.357070 11.479125 9.141025 8.408392 8.944434 41 H 9.923947 9.025098 6.717565 5.936745 6.512910 42 H 3.739528 3.331359 1.083224 2.176254 2.843717 43 H 4.119796 2.786503 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550702 4.677725 4.974500 4.273516 2.991215 22 C 4.497211 5.667528 6.084632 5.491587 4.283302 23 C 6.433448 7.632066 8.226979 7.791538 6.642431 24 C 6.547996 7.637600 8.002291 7.396745 6.291635 25 C 7.853336 8.855836 9.102862 8.433917 7.407385 26 C 8.964084 10.004521 10.345986 9.747419 8.710724 27 C 10.189045 11.167675 11.419660 10.775176 9.795624 28 C 10.430980 11.308472 11.391167 10.650546 9.754433 29 C 9.500119 10.312213 10.280142 9.467316 8.615190 30 C 8.177335 9.045239 9.079716 8.286937 7.365947 31 C 11.789942 12.620303 12.642755 11.881129 11.038016 32 H 4.729233 4.848762 5.041815 5.011859 4.815543 33 H 4.036449 5.143749 6.065115 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948716 4.855136 4.842916 3.902199 2.688040 37 H 7.290114 8.496611 9.169827 8.804049 7.668151 38 H 8.999370 10.108092 10.586732 10.078866 8.998283 39 H 11.063579 12.066978 12.379553 11.778184 10.786657 40 H 9.919651 10.634322 10.463405 9.584555 8.825385 41 H 7.519202 8.317539 8.238556 7.371678 6.491838 42 H 4.060299 5.003692 5.087462 4.185638 2.943757 43 H 4.395974 5.619329 6.096596 5.470389 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792431 3.598290 2.551850 1.467538 0.000000 26 C 6.004180 4.716136 3.012332 2.499826 1.397100 27 C 7.200493 5.971301 4.393824 3.765317 2.413226 28 C 7.394433 6.315386 5.204326 4.250429 2.783114 29 C 6.455593 5.537948 4.960781 3.745437 2.413816 30 C 5.092612 4.157582 3.789333 2.470633 1.398124 31 C 8.773063 7.727935 6.606959 5.678413 4.211122 32 H 6.503656 7.732524 9.807535 9.938760 11.272442 33 H 4.631630 5.287276 6.662881 7.261675 8.710588 34 H 3.879965 4.602662 6.243943 6.587560 7.955475 35 H 6.012229 7.084228 9.178125 8.922911 9.965460 36 H 1.080704 2.083065 4.441432 3.854081 4.912416 37 H 4.818310 3.473108 1.077488 2.232654 2.933936 38 H 6.183195 4.826872 2.704195 2.736410 2.159553 39 H 8.131416 6.855859 5.044654 4.638416 3.393148 40 H 6.937094 6.179307 5.903193 4.610612 3.394477 41 H 4.466056 3.771742 4.062183 2.659465 2.142663 42 H 2.683857 3.863077 6.046909 5.865849 7.061311 43 H 2.811376 3.521795 5.224713 5.426340 6.748052 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423534 13.663363 13.857824 12.841816 11.519270 33 H 9.571732 10.922363 11.468959 10.768542 9.397756 34 H 8.950858 10.230305 10.611999 9.794535 8.452738 35 H 11.205043 12.235160 12.155566 11.027883 9.879927 36 H 6.234439 7.305033 7.293900 6.206737 4.909736 37 H 2.874394 4.204696 5.250114 5.291917 4.306344 38 H 1.080104 2.124025 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256100 9.406230 9.520419 8.510184 7.224790 43 H 7.745615 8.999756 9.366541 8.566509 7.241160 31 32 33 34 35 31 C 0.000000 32 H 15.211905 0.000000 33 H 12.888571 4.154640 0.000000 34 H 11.997308 5.009410 3.572255 0.000000 35 H 13.365389 5.625239 7.019789 4.248423 0.000000 36 H 8.610300 6.655278 5.400993 4.512645 5.829792 37 H 6.580144 10.663072 7.284526 6.992195 10.106253 38 H 4.566832 12.441865 9.307477 8.857449 11.472550 39 H 2.665477 14.556781 11.644467 11.036672 13.196279 40 H 2.667042 13.167243 11.389164 10.313653 11.154569 41 H 4.582822 10.756416 8.957262 7.908346 9.025033 42 H 10.843715 4.579111 3.826537 4.525508 6.120840 43 H 10.742676 5.144391 2.779159 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585168 2.201497 0.000000 39 H 8.301856 4.644656 2.446031 0.000000 40 H 6.531426 6.313595 4.946141 4.292323 0.000000 41 H 4.104434 4.788718 4.288762 4.944385 2.472119 42 H 2.671296 7.015215 8.421324 10.333208 8.852944 43 H 3.371086 6.043239 7.693375 9.814033 9.103052 41 42 43 41 H 0.000000 42 H 6.493640 0.000000 43 H 6.735267 1.779717 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): 0.3356622 0.0584122 0.0556087 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 2821.9890854661 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 = 2821.9538953439 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 99. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 3369 2667. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2874 225. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.56D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001225 -0.000000266 -0.000000572 2 9 -0.000001743 0.000002885 0.000000625 3 9 0.000001053 0.000000001 0.000000405 4 8 -0.000001634 0.000000080 -0.000000591 5 1 -0.000001760 0.000000692 -0.000000357 6 7 -0.000002475 -0.000000419 -0.000001129 7 7 -0.000000865 -0.000000650 -0.000000616 8 7 -0.000001230 -0.000000771 -0.000000810 9 7 0.000000606 -0.000000299 0.000000113 10 7 0.000003632 -0.000000760 0.000001054 11 6 -0.000001562 -0.000000434 -0.000000806 12 6 -0.000002159 -0.000000646 -0.000001139 13 6 -0.000000642 -0.000000956 -0.000000689 14 6 -0.000000698 -0.000000044 -0.000000323 15 6 -0.000000486 0.000000715 0.000000163 16 6 -0.000001201 0.000001494 0.000000217 17 6 -0.000001043 0.000002184 0.000000579 18 6 -0.000000154 0.000002193 0.000000921 19 6 0.000000559 0.000001541 0.000000855 20 6 0.000000344 0.000000704 0.000000487 21 6 0.000000031 -0.000000158 -0.000000041 22 6 -0.000000105 -0.000000224 -0.000000121 23 6 -0.000000596 -0.000000374 -0.000000429 24 6 0.000000359 -0.000000370 -0.000000057 25 6 0.000001026 -0.000000466 0.000000183 26 6 0.000000769 -0.000000606 0.000000024 27 6 0.000001425 -0.000000692 0.000000248 28 6 0.000002382 -0.000000617 0.000000651 29 6 0.000002673 -0.000000476 0.000000802 30 6 0.000001993 -0.000000405 0.000000579 31 6 0.000003079 -0.000000700 0.000000867 32 1 -0.000001541 -0.000000279 -0.000000714 33 1 -0.000002630 -0.000000713 -0.000001332 34 1 -0.000001927 0.000001507 -0.000000064 35 1 -0.000000027 0.000002814 0.000001256 36 1 0.000000754 -0.000000209 0.000000199 37 1 -0.000001020 -0.000000429 -0.000000602 38 1 0.000000032 -0.000000649 -0.000000268 39 1 0.000001227 -0.000000788 0.000000116 40 1 0.000003395 -0.000000431 0.000001109 41 1 0.000002198 -0.000000299 0.000000713 42 1 0.000000078 -0.000001187 -0.000000501 43 1 -0.000000890 -0.000001494 -0.000001006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003632 RMS 0.000001161 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 0.000000015 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= 5.82D-11 DEPred=-5.71D-12 R=-1.02D+01 Trust test=-1.02D+01 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00089 0.00346 0.00512 0.00618 0.00961 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01973 0.02088 0.02119 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02326 0.02383 0.02478 0.02504 0.02517 Eigenvalues --- 0.02724 0.02939 0.03939 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07141 0.07338 Eigenvalues --- 0.07947 0.08365 0.09125 0.11870 0.12707 Eigenvalues --- 0.14211 0.15808 0.15870 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16099 Eigenvalues --- 0.16142 0.16756 0.20178 0.21427 0.22088 Eigenvalues --- 0.22718 0.23006 0.23188 0.23739 0.23818 Eigenvalues --- 0.24025 0.24399 0.24804 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33117 0.34248 0.34730 Eigenvalues --- 0.34949 0.35365 0.35519 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38014 0.40979 Eigenvalues --- 0.41089 0.41391 0.42084 0.42497 0.42970 Eigenvalues --- 0.44026 0.45216 0.45580 0.46210 0.46382 Eigenvalues --- 0.46631 0.47178 0.47474 0.47844 0.49753 Eigenvalues --- 0.50297 0.52079 0.52447 0.52611 0.53458 Eigenvalues --- 0.53977 0.54752 0.55082 0.57035 0.57640 Eigenvalues --- 0.60902 0.67164 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-5.30079155D-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= 8.93653451D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003772 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 3.33857 -0.00000 0.00000 -0.00000 -0.00000 3.33857 R2 3.16845 -0.00000 0.00000 0.00000 0.00000 3.16845 R3 2.54961 0.00000 0.00000 -0.00000 -0.00000 2.54961 R4 2.60348 0.00000 0.00000 0.00000 0.00000 2.60348 R5 1.82366 -0.00000 0.00000 -0.00000 -0.00000 1.82366 R6 2.66043 0.00000 0.00000 -0.00000 -0.00000 2.66043 R7 2.56481 -0.00000 0.00000 0.00000 0.00000 2.56481 R8 2.49036 -0.00000 0.00000 -0.00000 -0.00000 2.49036 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48893 -0.00000 0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 0.00000 0.00000 0.00000 0.00000 2.53972 R12 2.71945 -0.00000 0.00000 -0.00000 -0.00000 2.71945 R13 2.53348 -0.00000 0.00000 -0.00000 -0.00000 2.53348 R14 2.51833 -0.00000 0.00000 0.00000 0.00000 2.51833 R15 2.19015 -0.00000 0.00000 0.00000 0.00000 2.19015 R16 2.03587 -0.00000 0.00000 -0.00000 -0.00000 2.03587 R17 2.03322 -0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92227 0.00000 0.00000 -0.00000 -0.00000 2.92227 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05588 0.00000 0.00000 -0.00000 -0.00000 2.05588 R21 2.93882 -0.00000 0.00000 -0.00000 -0.00000 2.93882 R22 2.78266 0.00000 0.00000 0.00000 0.00000 2.78266 R23 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R24 2.62786 0.00000 0.00000 0.00000 0.00000 2.62786 R25 2.61310 0.00000 0.00000 -0.00000 -0.00000 2.61310 R26 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R27 2.63003 0.00000 0.00000 0.00000 0.00000 2.63003 R28 2.61775 0.00000 0.00000 0.00000 0.00000 2.61775 R29 2.05252 -0.00000 0.00000 -0.00000 -0.00000 2.05252 R30 2.58171 0.00000 0.00000 0.00000 0.00000 2.58171 R31 2.60113 -0.00000 0.00000 0.00000 0.00000 2.60113 R32 2.04223 -0.00000 0.00000 -0.00000 -0.00000 2.04223 R33 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R34 2.03616 -0.00000 0.00000 -0.00000 -0.00000 2.03616 R35 2.77325 0.00000 0.00000 0.00000 0.00000 2.77325 R36 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R37 2.64207 0.00000 0.00000 0.00000 0.00000 2.64207 R38 2.61230 0.00000 0.00000 -0.00000 -0.00000 2.61230 R39 2.04110 -0.00000 0.00000 -0.00000 -0.00000 2.04110 R40 2.64058 0.00000 0.00000 -0.00000 -0.00000 2.64058 R41 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R42 2.64229 0.00000 0.00000 0.00000 0.00000 2.64229 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R45 2.04086 0.00000 0.00000 -0.00000 -0.00000 2.04086 R46 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 A1 1.55281 -0.00000 0.00000 0.00000 0.00000 1.55281 A2 1.90712 0.00000 0.00000 0.00000 0.00000 1.90712 A3 1.78887 -0.00000 0.00000 -0.00000 -0.00000 1.78887 A4 1.78510 0.00000 0.00000 0.00000 0.00000 1.78510 A5 1.91589 -0.00000 0.00000 -0.00000 -0.00000 1.91589 A6 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A7 2.25339 0.00000 0.00000 0.00000 0.00000 2.25339 A8 1.95723 -0.00000 0.00000 0.00000 0.00000 1.95723 A9 2.01034 -0.00000 0.00000 -0.00000 -0.00000 2.01034 A10 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 -0.00000 0.00000 -0.00000 -0.00000 2.12192 A12 1.92446 0.00000 0.00000 0.00000 0.00000 1.92446 A13 2.21970 -0.00000 0.00000 -0.00000 -0.00000 2.21970 A14 2.13902 -0.00000 0.00000 0.00000 0.00000 2.13902 A15 1.92989 0.00000 0.00000 -0.00000 -0.00000 1.92989 A16 1.87877 -0.00000 0.00000 0.00000 0.00000 1.87877 A17 1.91740 0.00000 0.00000 0.00000 0.00000 1.91740 A18 1.92798 -0.00000 0.00000 0.00000 0.00000 1.92798 A19 1.88826 -0.00000 0.00000 -0.00000 -0.00000 1.88826 A20 1.92181 -0.00000 0.00000 -0.00000 -0.00000 1.92181 A21 1.83125 0.00000 0.00000 -0.00000 -0.00000 1.83125 A22 1.95281 -0.00000 0.00000 -0.00000 -0.00000 1.95281 A23 1.95658 -0.00000 0.00000 0.00000 0.00000 1.95658 A24 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A25 1.94803 0.00000 0.00000 0.00000 0.00000 1.94803 A26 1.85764 0.00000 0.00000 -0.00000 -0.00000 1.85764 A27 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A28 2.12566 0.00000 0.00000 0.00000 0.00000 2.12566 A29 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 A30 2.06487 0.00000 0.00000 -0.00000 -0.00000 2.06487 A31 2.13967 -0.00000 0.00000 0.00000 0.00000 2.13967 A32 2.07712 -0.00000 0.00000 0.00000 0.00000 2.07712 A33 2.06157 -0.00000 0.00000 0.00000 0.00000 2.06157 A34 2.08879 0.00000 0.00000 0.00000 0.00000 2.08879 A35 2.13195 0.00000 0.00000 -0.00000 -0.00000 2.13195 A36 2.08780 0.00000 0.00000 0.00000 0.00000 2.08780 A37 2.05453 -0.00000 0.00000 -0.00000 -0.00000 2.05453 A38 2.14004 -0.00000 0.00000 -0.00000 -0.00000 2.14004 A39 2.05210 -0.00000 0.00000 -0.00000 -0.00000 2.05210 A40 2.03362 0.00000 0.00000 -0.00000 -0.00000 2.03362 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.16342 0.00000 0.00000 0.00000 0.00000 2.16342 A43 2.22609 -0.00000 0.00000 -0.00000 -0.00000 2.22609 A44 2.04278 0.00000 0.00000 -0.00000 -0.00000 2.04278 A45 2.01429 0.00000 0.00000 0.00000 0.00000 2.01429 A46 1.96825 0.00000 0.00000 -0.00000 -0.00000 1.96825 A47 2.19335 0.00000 0.00000 0.00000 0.00000 2.19335 A48 2.12024 -0.00000 0.00000 0.00000 0.00000 2.12024 A49 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A50 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10017 A51 2.22961 0.00000 0.00000 0.00000 0.00000 2.22961 A52 1.99306 -0.00000 0.00000 -0.00000 -0.00000 1.99306 A53 2.10157 -0.00000 0.00000 -0.00000 -0.00000 2.10157 A54 2.18851 0.00000 0.00000 0.00000 0.00000 2.18851 A55 2.12087 0.00000 0.00000 0.00000 0.00000 2.12087 A56 2.07865 -0.00000 0.00000 -0.00000 -0.00000 2.07865 A57 2.08366 -0.00000 0.00000 -0.00000 -0.00000 2.08366 A58 2.10324 0.00000 0.00000 0.00000 0.00000 2.10324 A59 2.10828 0.00000 0.00000 0.00000 0.00000 2.10828 A60 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07165 A61 2.08848 0.00000 0.00000 0.00000 0.00000 2.08848 A62 2.09983 -0.00000 0.00000 -0.00000 -0.00000 2.09983 A63 2.09488 -0.00000 0.00000 0.00000 0.00000 2.09488 A64 2.09907 -0.00000 0.00000 -0.00000 -0.00000 2.09907 A65 2.09150 0.00000 0.00000 0.00000 0.00000 2.09150 A66 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A67 2.08761 0.00000 0.00000 0.00000 0.00000 2.08761 A68 2.09416 0.00000 0.00000 -0.00000 -0.00000 2.09416 A69 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A70 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A71 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A73 3.14200 0.00000 0.00000 -0.00000 -0.00000 3.14200 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00594 0.00000 0.00000 0.00000 0.00000 -0.00594 D2 3.08046 0.00000 0.00000 0.00000 0.00000 3.08046 D3 0.00231 -0.00000 0.00000 0.00000 0.00000 0.00231 D4 3.13792 -0.00000 0.00000 0.00001 0.00001 3.13793 D5 -2.84931 -0.00000 0.00000 -0.00000 -0.00000 -2.84932 D6 -0.76889 0.00000 0.00000 -0.00000 -0.00000 -0.76889 D7 1.31659 -0.00000 0.00000 -0.00000 -0.00000 1.31659 D8 0.00314 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0.00000 -0.00000 -0.00000 0.00804 D27 -3.08098 -0.00000 0.00000 -0.00000 -0.00000 -3.08098 D28 -0.00635 0.00000 0.00000 0.00000 0.00000 -0.00634 D29 -3.13879 0.00000 0.00000 -0.00000 -0.00000 -3.13879 D30 1.21141 0.00000 0.00000 0.00000 0.00000 1.21141 D31 -0.89141 0.00000 0.00000 0.00000 0.00000 -0.89141 D32 -2.94889 0.00000 0.00000 0.00000 0.00000 -2.94889 D33 -2.99383 -0.00000 0.00000 0.00000 0.00000 -2.99383 D34 1.18653 0.00000 0.00000 0.00000 0.00000 1.18653 D35 -0.87095 -0.00000 0.00000 0.00000 0.00000 -0.87095 D36 -0.88908 -0.00000 0.00000 0.00000 0.00000 -0.88908 D37 -2.99190 0.00000 0.00000 0.00000 0.00000 -2.99190 D38 1.23380 -0.00000 0.00000 0.00000 0.00000 1.23380 D39 -0.06905 -0.00000 0.00000 0.00000 0.00000 -0.06905 D40 -3.12420 -0.00000 0.00000 0.00000 0.00000 -3.12420 D41 1.95869 -0.00000 0.00000 0.00000 0.00000 1.95869 D42 -1.09646 -0.00000 0.00000 0.00000 0.00000 -1.09646 D43 -2.21183 0.00000 0.00000 0.00000 0.00000 -2.21183 D44 1.01621 0.00000 0.00000 0.00000 0.00000 1.01622 D45 0.10710 -0.00000 0.00000 -0.00000 -0.00000 0.10710 D46 -3.02570 -0.00000 0.00000 -0.00000 -0.00000 -3.02571 D47 -1.94156 -0.00000 0.00000 -0.00000 -0.00000 -1.94156 D48 1.20882 -0.00000 0.00000 -0.00000 -0.00000 1.20882 D49 2.24751 -0.00000 0.00000 -0.00000 -0.00000 2.24751 D50 -0.88530 -0.00000 0.00000 -0.00000 -0.00000 -0.88530 D51 -3.08673 -0.00000 0.00000 -0.00000 -0.00000 -3.08673 D52 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D53 -0.02846 -0.00000 0.00000 0.00000 0.00000 -0.02846 D54 3.05321 0.00000 0.00000 0.00000 0.00000 3.05321 D55 0.03888 0.00000 0.00000 0.00000 0.00000 0.03888 D56 3.13427 0.00000 0.00000 0.00000 0.00000 3.13427 D57 -3.01772 0.00000 0.00000 0.00000 0.00000 -3.01772 D58 0.07767 -0.00000 0.00000 0.00000 0.00000 0.07767 D59 3.13592 0.00000 0.00000 0.00000 0.00000 3.13592 D60 -0.05089 0.00000 0.00000 -0.00000 -0.00000 -0.05089 D61 0.05206 -0.00000 0.00000 -0.00000 -0.00000 0.05206 D62 -3.13475 -0.00000 0.00000 -0.00000 -0.00000 -3.13475 D63 -3.10158 -0.00000 0.00000 -0.00000 -0.00000 -3.10158 D64 0.08206 -0.00000 0.00000 0.00000 0.00000 0.08206 D65 0.08592 -0.00000 0.00000 0.00000 0.00000 0.08592 D66 -3.01363 0.00000 0.00000 0.00000 0.00000 -3.01363 D67 -0.03782 -0.00000 0.00000 -0.00000 -0.00000 -0.03782 D68 3.05958 -0.00000 0.00000 -0.00000 -0.00000 3.05958 D69 3.05048 -0.00000 0.00000 -0.00000 -0.00000 3.05048 D70 -0.04363 0.00000 0.00000 -0.00000 -0.00000 -0.04363 D71 0.08517 -0.00000 0.00000 0.00000 0.00000 0.08518 D72 -3.11610 0.00000 0.00000 0.00000 0.00000 -3.11610 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01683 -0.00000 0.00000 0.00000 0.00000 0.01683 D75 0.00174 -0.00000 0.00000 -0.00000 -0.00000 0.00174 D76 3.13365 -0.00000 0.00000 0.00000 0.00000 3.13365 D77 -3.13332 0.00000 0.00000 -0.00001 -0.00001 -3.13333 D78 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D79 -3.08870 -0.00000 0.00000 -0.00006 -0.00006 -3.08876 D80 0.05394 -0.00000 0.00000 -0.00006 -0.00006 0.05388 D81 0.06313 -0.00000 0.00000 -0.00006 -0.00006 0.06306 D82 -3.07741 -0.00000 0.00000 -0.00006 -0.00006 -3.07747 D83 -3.13849 0.00000 0.00000 0.00000 0.00000 -3.13849 D84 0.00762 -0.00000 0.00000 -0.00000 -0.00000 0.00762 D85 0.00205 0.00000 0.00000 -0.00000 -0.00000 0.00205 D86 -3.13503 -0.00000 0.00000 -0.00001 -0.00001 -3.13504 D87 3.13865 0.00000 0.00000 -0.00000 -0.00000 3.13865 D88 -0.00152 -0.00000 0.00000 -0.00000 -0.00000 -0.00152 D89 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D90 3.14110 -0.00000 0.00000 0.00000 0.00000 3.14110 D91 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13655 0.00000 0.00000 0.00000 0.00000 3.13655 D94 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00379 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14090 0.00000 0.00000 -0.00000 -0.00000 3.14090 D97 3.13939 0.00000 0.00000 0.00000 0.00000 3.13939 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00193 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D106 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000233 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-7.400541D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233001 5.345030 7.761934 2 9 0 -0.190511 7.364942 1.404126 3 9 0 2.984913 10.101591 4.850505 4 8 0 2.750463 5.900376 5.089310 5 1 0 1.807524 5.708600 5.015881 6 7 0 4.881590 6.221714 1.538577 7 7 0 4.823719 8.230835 2.567273 8 7 0 4.701907 7.230233 3.467401 9 7 0 1.897492 7.717778 8.766772 10 7 0 -0.126130 9.166922 15.928867 11 6 0 4.932421 7.573726 1.431008 12 6 0 4.726904 6.044486 2.835253 13 6 0 4.432869 7.515272 4.852066 14 6 0 2.936215 7.293473 5.171724 15 6 0 2.054723 8.057728 4.143425 16 6 0 1.276309 7.346426 3.231461 17 6 0 0.556275 8.057434 2.289052 18 6 0 0.540316 9.448876 2.264299 19 6 0 1.343749 10.158556 3.141666 20 6 0 2.091764 9.443497 4.033642 21 6 0 2.580970 7.822247 6.499324 22 6 0 2.227457 7.106035 7.620357 23 6 0 1.797240 5.503446 9.373221 24 6 0 1.660104 6.849269 9.749259 25 6 0 1.279791 7.324116 11.084756 26 6 0 1.086423 6.437878 12.147338 27 6 0 0.724750 6.907746 13.396081 28 6 0 0.552445 8.280027 13.595319 29 6 0 0.745450 9.175296 12.538757 30 6 0 1.106554 8.695447 11.294975 31 6 0 0.178039 8.769365 14.883565 32 1 0 5.059800 8.087040 0.492427 33 1 0 4.632997 5.108157 3.356886 34 1 0 1.257851 6.267780 3.199762 35 1 0 -0.142562 9.934011 1.572895 36 1 0 2.587619 8.896364 6.618275 37 1 0 1.651103 4.629204 9.985860 38 1 0 1.220007 5.374652 12.011949 39 1 0 0.576679 6.220009 14.215257 40 1 0 0.611399 10.235040 12.697905 41 1 0 1.257402 9.376963 10.471303 42 1 0 4.710496 8.546201 5.035049 43 1 0 5.017473 6.852216 5.486241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097548 0.000000 3 F 5.627315 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802503 4.447515 4.551040 0.965040 0.000000 6 N 6.820100 5.201082 5.442398 4.153633 4.669562 7 N 6.482607 5.219692 3.477655 4.011247 4.631931 8 N 5.300236 5.311404 3.620186 2.864829 3.618095 9 N 2.598499 7.661123 4.711921 4.189777 4.256063 10 N 9.320469 14.636235 11.544795 11.680800 11.610007 11 C 7.234265 5.127255 4.677163 4.576486 5.108326 12 C 5.566056 5.288922 4.853439 3.001310 3.659335 13 C 4.244609 5.769449 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407840 1.951935 15 C 4.525939 3.608988 2.354272 2.456200 2.518072 16 C 5.044406 2.343300 3.623751 2.777732 2.479681 17 C 6.334113 1.349196 4.078959 4.160386 3.810282 18 C 7.066168 2.369977 3.618087 5.045522 4.813179 19 C 6.731099 3.630053 2.369978 4.889199 4.850761 20 C 5.542341 4.055062 1.377705 3.755267 3.872343 21 C 2.802119 5.818186 2.842039 2.389656 2.695612 22 C 1.766696 6.674963 4.149599 2.851902 2.985375 23 C 1.676672 8.421568 6.558084 4.406595 4.362179 24 C 2.557422 8.563408 6.027480 4.878976 4.871112 25 C 3.983282 9.791734 7.034749 6.335241 6.302352 26 C 4.662695 10.858481 8.382769 7.271430 7.204825 27 C 6.038255 12.035520 9.398716 8.609341 8.534525 28 C 6.742911 12.248043 9.257795 9.101989 9.044015 29 C 6.300936 11.319604 8.061169 8.380898 8.351027 30 C 4.997655 10.063873 6.858329 7.001795 6.988536 31 C 8.164960 13.557416 10.503126 10.525013 10.459192 32 H 8.267717 5.377582 5.230337 5.589801 6.057715 33 H 5.022006 5.672088 5.466395 2.678216 3.331080 34 H 4.755607 2.554570 4.517278 2.435830 1.978158 35 H 8.062645 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103328 2.176103 3.367521 3.652130 37 H 2.407666 9.193583 7.622200 5.176936 5.088246 38 H 4.369172 10.884702 8.760430 7.109262 7.028632 39 H 6.719700 12.885051 10.419446 9.386714 9.295431 40 H 7.134816 11.680324 8.199577 9.014190 8.996269 41 H 4.954691 9.399914 5.924757 6.578886 6.597056 42 H 4.880715 6.212798 2.330436 3.293185 4.059507 43 H 3.899189 6.636991 3.885086 2.490560 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961774 6.874577 6.015461 0.000000 10 N 15.518761 14.279686 13.503660 7.582260 0.000000 11 C 1.357237 1.317083 2.077985 7.940087 15.437458 12 C 1.317841 2.204837 1.343961 6.781474 14.308887 13 C 3.585227 2.425917 1.439071 4.668411 12.091647 14 C 4.258275 3.350296 2.454870 3.766078 11.340365 15 C 4.259971 3.190856 2.854705 4.638493 12.036738 16 C 4.138706 3.715837 3.435680 5.582422 12.903688 17 C 4.758301 4.280018 4.388512 6.623827 13.701868 18 C 5.457830 4.463514 4.867102 6.864458 13.683715 19 C 5.530365 4.019481 4.467484 6.156772 12.909546 20 C 4.938457 3.329318 3.468719 5.041663 12.103385 21 C 5.697680 4.545095 3.747187 2.370522 9.902162 22 C 6.694362 5.791321 4.835842 1.340661 8.877948 23 C 8.450489 7.932159 6.804234 2.298064 7.752219 24 C 8.842347 7.968570 6.989953 1.332645 6.837375 25 C 10.262445 9.269794 8.351275 2.430962 5.370098 26 C 11.269242 10.438377 9.436146 3.704619 4.818498 27 C 12.583734 11.653978 10.700489 4.843757 3.498982 28 C 12.974712 11.826411 10.995218 5.043822 2.586985 29 C 12.117560 10.814563 10.085947 4.204692 3.500366 30 C 10.749770 9.497682 8.737525 2.823692 4.818168 31 C 14.377156 13.174346 12.375909 6.440304 1.158976 32 H 2.146073 2.093179 3.116517 8.865739 16.320039 33 H 2.146638 3.226606 2.126069 6.599998 14.041993 34 H 3.986620 4.119349 3.586010 5.788197 13.128234 35 H 6.246954 5.343551 5.862461 7.799062 14.376460 36 H 6.182182 4.674792 4.144178 2.545856 9.701791 37 H 9.183066 8.835873 7.652650 3.329590 7.685621 38 H 11.127274 10.504591 9.411488 4.059606 5.615660 39 H 13.387698 12.560107 11.556577 5.802917 3.480617 40 H 12.604440 11.153034 10.533913 4.841947 3.481945 41 H 10.143171 8.746766 8.094919 2.463339 5.634117 42 H 4.202122 2.490420 2.046795 4.746054 11.935389 43 H 4.000006 3.233961 2.078026 4.609269 11.868570 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513405 0.000000 14 C 4.249275 3.197754 1.546399 0.000000 15 C 3.984044 3.592354 2.540081 1.555157 0.000000 16 C 4.081722 3.709263 3.552287 2.553961 1.394116 17 C 4.485629 4.663094 4.678778 3.815436 2.384124 18 C 4.847798 5.426175 5.058393 4.340417 2.785649 19 C 4.741968 5.335279 4.410792 3.855618 2.433616 20 C 4.282415 4.464680 3.141439 2.575060 1.390604 21 C 5.592755 4.603355 2.497443 1.472522 2.425417 22 C 6.770790 5.501939 3.562969 2.556026 3.608962 23 C 8.786021 7.184753 5.606677 4.706807 5.825926 24 C 8.968066 7.606340 5.666947 4.772798 5.748171 25 C 10.324672 9.031851 6.987479 6.140734 7.022875 26 C 11.442097 10.006137 8.098177 7.267252 8.223389 27 C 12.700827 11.326674 9.333779 8.525222 9.418223 28 C 12.948108 11.755967 9.596198 8.809801 9.573116 29 C 11.978224 10.945864 8.685503 7.912894 8.569992 30 C 10.639237 9.576086 7.346310 6.542736 7.242263 31 C 14.317995 13.163546 10.968468 10.203217 10.926069 32 H 1.077335 3.125969 4.441443 5.199537 4.728756 33 H 3.142880 1.075933 2.840743 3.308824 3.995762 34 H 4.282108 3.495290 3.790393 2.785244 2.174722 35 H 5.598797 6.358746 6.126812 5.422442 3.867315 36 H 5.844245 5.198172 2.903765 2.187073 2.666865 37 H 9.624071 7.911684 6.513328 5.650286 6.786142 38 H 11.426910 9.846764 8.134412 7.308619 8.355197 39 H 13.573579 12.114440 10.208685 9.407721 10.344255 40 H 12.357054 11.479112 9.141004 8.408387 8.944439 41 H 9.923929 9.025082 6.717537 5.936740 6.512921 42 H 3.739528 3.331358 1.083224 2.176254 2.843718 43 H 4.119797 2.786502 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550701 4.677723 4.974498 4.273514 2.991214 22 C 4.497208 5.667523 6.084628 5.491584 4.283300 23 C 6.433441 7.632058 8.226972 7.791533 6.642429 24 C 6.547989 7.637591 8.002282 7.396740 6.291632 25 C 7.853328 8.855825 9.102851 8.433909 7.407380 26 C 8.964060 10.004490 10.345956 9.747399 8.710713 27 C 10.189022 11.167644 11.419630 10.775155 9.795613 28 C 10.430970 11.308459 11.391153 10.650535 9.754426 29 C 9.500124 10.312219 10.280147 9.467317 8.615189 30 C 8.177343 9.045249 9.079725 8.286942 7.365948 31 C 11.789932 12.620288 12.642740 11.881117 11.038009 32 H 4.729231 4.848760 5.041812 5.011854 4.815539 33 H 4.036451 5.143751 6.065116 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948715 4.855135 4.842915 3.902198 2.688039 37 H 7.290107 8.496603 9.169819 8.804044 7.668148 38 H 8.999335 10.108046 10.586688 10.078838 8.998269 39 H 11.063547 12.066935 12.379512 11.778157 10.786642 40 H 9.919665 10.634342 10.463424 9.584565 8.825388 41 H 7.519226 8.317570 8.238586 7.371697 6.491846 42 H 4.060300 5.003694 5.087464 4.185640 2.943759 43 H 4.395974 5.619329 6.096597 5.470390 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515219 2.218117 1.404084 0.000000 25 C 4.792430 3.598290 2.551852 1.467539 0.000000 26 C 6.004183 4.716137 3.012333 2.499827 1.397100 27 C 7.200495 5.971302 4.393825 3.765318 2.413226 28 C 7.394432 6.315386 5.204328 4.250430 2.783114 29 C 6.455589 5.537946 4.960783 3.745437 2.413816 30 C 5.092608 4.157580 3.789335 2.470634 1.398124 31 C 8.773062 7.727935 6.606961 5.678414 4.211123 32 H 6.503655 7.732524 9.807536 9.938760 11.272442 33 H 4.631632 5.287280 6.662887 7.261680 8.710594 34 H 3.879963 4.602658 6.243936 6.587552 7.955467 35 H 6.012227 7.084223 9.178117 8.922901 9.965447 36 H 1.080704 2.083065 4.441432 3.854082 4.912416 37 H 4.818309 3.473108 1.077488 2.232655 2.933939 38 H 6.183201 4.826876 2.704195 2.736411 2.159554 39 H 8.131419 6.855860 5.044655 4.638417 3.393148 40 H 6.937088 6.179305 5.903196 4.610612 3.394477 41 H 4.466049 3.771739 4.062185 2.659465 2.142663 42 H 2.683857 3.863079 6.046913 5.865854 7.061316 43 H 2.811377 3.521799 5.224720 5.426349 6.748061 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785012 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423542 13.663370 13.857823 12.841807 11.519261 33 H 9.571750 10.922379 11.468966 10.768538 9.397751 34 H 8.950834 10.230282 10.611990 9.794541 8.452747 35 H 11.205007 12.235123 12.155549 11.027889 9.879938 36 H 6.234443 7.305036 7.293898 6.206731 4.909730 37 H 2.874396 4.204699 5.250119 5.291923 4.306350 38 H 1.080104 2.124024 3.375485 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387705 3.864593 3.385219 2.139423 1.079656 42 H 8.256124 9.406251 9.520423 8.510170 7.224773 43 H 7.745647 8.999785 9.366550 8.566497 7.241145 31 32 33 34 35 31 C 0.000000 32 H 15.211904 0.000000 33 H 12.888578 4.154640 0.000000 34 H 11.997298 5.009410 3.572258 0.000000 35 H 13.365370 5.625236 7.019790 4.248423 0.000000 36 H 8.610298 6.655276 5.400994 4.512644 5.829790 37 H 6.580149 10.663072 7.284530 6.992188 10.106244 38 H 4.566831 12.441883 9.307505 8.857412 11.472497 39 H 2.665477 14.556794 11.644490 11.036639 13.196228 40 H 2.667042 13.167227 11.389154 10.313668 11.154592 41 H 4.582822 10.756398 8.957247 7.908370 9.025069 42 H 10.843719 4.579111 3.826537 4.525509 6.120842 43 H 10.742685 5.144391 2.779158 4.438953 7.172008 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585176 2.201494 0.000000 39 H 8.301861 4.644658 2.446030 0.000000 40 H 6.531417 6.313602 4.946140 4.292323 0.000000 41 H 4.104422 4.788723 4.288762 4.944385 2.472119 42 H 2.671296 7.015217 8.421364 10.333239 8.852916 43 H 3.371087 6.043244 7.693426 9.814074 9.103026 41 42 43 41 H 0.000000 42 H 6.493603 0.000000 43 H 6.735230 1.779717 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): 0.3356619 0.0584122 0.0556087 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 2821.9892931793 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 = 2821.9541030546 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= 0.000057 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2499. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2013 746. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2499. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2357 1504. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.56D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001181 -0.000000248 -0.000000583 2 9 -0.000001737 0.000002896 0.000000628 3 9 0.000000999 -0.000000044 0.000000363 4 8 -0.000001603 0.000000064 -0.000000587 5 1 -0.000001770 0.000000711 -0.000000372 6 7 -0.000002401 -0.000000428 -0.000001124 7 7 -0.000000819 -0.000000631 -0.000000607 8 7 -0.000001229 -0.000000804 -0.000000840 9 7 0.000000639 -0.000000281 0.000000108 10 7 0.000003637 -0.000000761 0.000001055 11 6 -0.000001638 -0.000000425 -0.000000807 12 6 -0.000002204 -0.000000645 -0.000001113 13 6 -0.000000646 -0.000000956 -0.000000660 14 6 -0.000000692 -0.000000098 -0.000000267 15 6 -0.000000513 0.000000809 0.000000131 16 6 -0.000001247 0.000001479 0.000000175 17 6 -0.000001029 0.000002189 0.000000585 18 6 -0.000000132 0.000002215 0.000000944 19 6 0.000000584 0.000001384 0.000000901 20 6 0.000000393 0.000000825 0.000000478 21 6 0.000000034 -0.000000180 -0.000000087 22 6 -0.000000107 -0.000000209 -0.000000159 23 6 -0.000000678 -0.000000375 -0.000000392 24 6 0.000000328 -0.000000390 -0.000000017 25 6 0.000001053 -0.000000465 0.000000198 26 6 0.000000779 -0.000000601 0.000000025 27 6 0.000001457 -0.000000675 0.000000246 28 6 0.000002388 -0.000000623 0.000000619 29 6 0.000002640 -0.000000484 0.000000805 30 6 0.000001980 -0.000000410 0.000000583 31 6 0.000003066 -0.000000690 0.000000882 32 1 -0.000001534 -0.000000279 -0.000000718 33 1 -0.000002639 -0.000000716 -0.000001332 34 1 -0.000001932 0.000001508 -0.000000069 35 1 -0.000000034 0.000002822 0.000001245 36 1 0.000000769 -0.000000194 0.000000205 37 1 -0.000001025 -0.000000436 -0.000000570 38 1 0.000000064 -0.000000666 -0.000000286 39 1 0.000001237 -0.000000789 0.000000125 40 1 0.000003381 -0.000000437 0.000001107 41 1 0.000002178 -0.000000298 0.000000701 42 1 0.000000072 -0.000001175 -0.000000500 43 1 -0.000000888 -0.000001490 -0.000001014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003637 RMS 0.000001160 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 0.000000017 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= -9.09D-12 DEPred=-7.40D-12 R= 1.23D+00 Trust test= 1.23D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00089 0.00346 0.00512 0.00618 0.00961 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01973 0.02088 0.02119 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02326 0.02383 0.02478 0.02504 0.02517 Eigenvalues --- 0.02724 0.02939 0.03939 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07141 0.07338 Eigenvalues --- 0.07947 0.08365 0.09125 0.11870 0.12707 Eigenvalues --- 0.14211 0.15808 0.15870 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16099 Eigenvalues --- 0.16142 0.16756 0.20178 0.21427 0.22088 Eigenvalues --- 0.22718 0.23006 0.23188 0.23739 0.23818 Eigenvalues --- 0.24025 0.24399 0.24804 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33117 0.34248 0.34730 Eigenvalues --- 0.34949 0.35365 0.35519 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38014 0.40979 Eigenvalues --- 0.41089 0.41391 0.42084 0.42497 0.42970 Eigenvalues --- 0.44026 0.45216 0.45580 0.46210 0.46382 Eigenvalues --- 0.46631 0.47178 0.47474 0.47844 0.49753 Eigenvalues --- 0.50297 0.52079 0.52447 0.52611 0.53458 Eigenvalues --- 0.53977 0.54752 0.55082 0.57035 0.57640 Eigenvalues --- 0.60902 0.67164 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-6.75694395D-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= 8.93653451D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004253 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 3.33857 0.00000 0.00000 0.00000 0.00000 3.33857 R2 3.16845 0.00000 0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 -0.00000 0.00000 0.00000 0.00000 2.54961 R4 2.60348 -0.00000 0.00000 -0.00000 -0.00000 2.60348 R5 1.82366 0.00000 0.00000 0.00000 0.00000 1.82366 R6 2.66043 -0.00000 0.00000 0.00000 0.00000 2.66043 R7 2.56481 0.00000 0.00000 -0.00000 -0.00000 2.56481 R8 2.49036 0.00000 0.00000 0.00000 0.00000 2.49036 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48893 0.00000 0.00000 0.00000 0.00000 2.48893 R11 2.53972 -0.00000 0.00000 -0.00000 -0.00000 2.53972 R12 2.71945 0.00000 0.00000 0.00000 0.00000 2.71945 R13 2.53348 0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.51833 0.00000 0.00000 -0.00000 -0.00000 2.51833 R15 2.19015 -0.00000 0.00000 -0.00000 -0.00000 2.19015 R16 2.03587 0.00000 0.00000 0.00000 0.00000 2.03587 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92227 -0.00000 0.00000 0.00000 0.00000 2.92227 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05588 -0.00000 0.00000 0.00000 0.00000 2.05588 R21 2.93882 0.00000 0.00000 0.00000 0.00000 2.93882 R22 2.78266 -0.00000 0.00000 -0.00000 -0.00000 2.78266 R23 2.63450 0.00000 0.00000 -0.00000 -0.00000 2.63450 R24 2.62786 -0.00000 0.00000 -0.00000 -0.00000 2.62786 R25 2.61310 -0.00000 0.00000 0.00000 0.00000 2.61310 R26 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R27 2.63003 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R28 2.61775 -0.00000 0.00000 -0.00000 -0.00000 2.61775 R29 2.05252 0.00000 0.00000 0.00000 0.00000 2.05252 R30 2.58171 -0.00000 0.00000 -0.00000 -0.00000 2.58171 R31 2.60113 0.00000 0.00000 -0.00000 -0.00000 2.60113 R32 2.04223 0.00000 0.00000 0.00000 0.00000 2.04223 R33 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R34 2.03616 0.00000 0.00000 0.00000 0.00000 2.03616 R35 2.77325 -0.00000 0.00000 -0.00000 -0.00000 2.77325 R36 2.64014 -0.00000 0.00000 -0.00000 -0.00000 2.64014 R37 2.64207 -0.00000 0.00000 -0.00000 -0.00000 2.64207 R38 2.61230 -0.00000 0.00000 0.00000 0.00000 2.61230 R39 2.04110 0.00000 0.00000 0.00000 0.00000 2.04110 R40 2.64058 -0.00000 0.00000 0.00000 0.00000 2.64058 R41 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R42 2.64229 -0.00000 0.00000 0.00000 0.00000 2.64229 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R45 2.04086 -0.00000 0.00000 0.00000 0.00000 2.04086 R46 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 A1 1.55281 0.00000 0.00000 -0.00000 -0.00000 1.55281 A2 1.90712 -0.00000 0.00000 -0.00000 -0.00000 1.90712 A3 1.78887 0.00000 0.00000 0.00000 0.00000 1.78887 A4 1.78510 -0.00000 0.00000 -0.00000 -0.00000 1.78510 A5 1.91589 0.00000 0.00000 0.00000 0.00000 1.91589 A6 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A7 2.25339 -0.00000 0.00000 -0.00000 -0.00000 2.25339 A8 1.95723 0.00000 0.00000 -0.00000 -0.00000 1.95723 A9 2.01034 0.00000 0.00000 0.00000 0.00000 2.01034 A10 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A11 2.12192 0.00000 0.00000 0.00000 0.00000 2.12192 A12 1.92446 -0.00000 0.00000 -0.00000 -0.00000 1.92446 A13 2.21970 0.00000 0.00000 0.00000 0.00000 2.21970 A14 2.13902 0.00000 0.00000 -0.00000 -0.00000 2.13902 A15 1.92989 -0.00000 0.00000 0.00000 0.00000 1.92989 A16 1.87877 0.00000 0.00000 -0.00000 -0.00000 1.87877 A17 1.91740 -0.00000 0.00000 -0.00000 -0.00000 1.91740 A18 1.92798 0.00000 0.00000 -0.00000 -0.00000 1.92798 A19 1.88826 0.00000 0.00000 0.00000 0.00000 1.88826 A20 1.92181 0.00000 0.00000 0.00000 0.00000 1.92181 A21 1.83125 -0.00000 0.00000 0.00000 0.00000 1.83125 A22 1.95281 0.00000 0.00000 0.00000 0.00000 1.95281 A23 1.95658 0.00000 0.00000 -0.00000 -0.00000 1.95658 A24 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A25 1.94803 -0.00000 0.00000 -0.00000 -0.00000 1.94803 A26 1.85764 0.00000 0.00000 0.00000 0.00000 1.85764 A27 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A28 2.12566 -0.00000 0.00000 -0.00000 -0.00000 2.12566 A29 2.06198 0.00000 0.00000 -0.00000 -0.00000 2.06198 A30 2.06487 -0.00000 0.00000 0.00000 0.00000 2.06487 A31 2.13967 0.00000 0.00000 -0.00000 -0.00000 2.13967 A32 2.07712 0.00000 0.00000 -0.00000 -0.00000 2.07712 A33 2.06157 0.00000 0.00000 -0.00000 -0.00000 2.06157 A34 2.08879 -0.00000 0.00000 -0.00000 -0.00000 2.08879 A35 2.13195 -0.00000 0.00000 0.00000 0.00000 2.13195 A36 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A37 2.05453 0.00000 0.00000 0.00000 0.00000 2.05453 A38 2.14004 0.00000 0.00000 0.00000 0.00000 2.14004 A39 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 A40 2.03362 -0.00000 0.00000 0.00000 0.00000 2.03362 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.16342 -0.00000 0.00000 -0.00000 -0.00000 2.16342 A43 2.22609 0.00000 0.00000 0.00000 0.00000 2.22609 A44 2.04278 -0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01429 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2.09488 A64 2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A65 2.09150 -0.00000 0.00000 -0.00000 -0.00000 2.09150 A66 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A67 2.08761 -0.00000 0.00000 -0.00000 -0.00000 2.08761 A68 2.09416 -0.00000 0.00000 0.00000 0.00000 2.09416 A69 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A70 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A71 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A72 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A73 3.14200 -0.00000 0.00000 0.00000 0.00000 3.14200 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00594 -0.00000 0.00000 -0.00000 -0.00000 -0.00594 D2 3.08046 -0.00000 0.00000 -0.00000 -0.00000 3.08046 D3 0.00231 0.00000 0.00000 -0.00000 -0.00000 0.00231 D4 3.13793 0.00000 0.00000 -0.00001 -0.00001 3.13792 D5 -2.84932 0.00000 0.00000 0.00000 0.00000 -2.84931 D6 -0.76889 -0.00000 0.00000 0.00000 0.00000 -0.76889 D7 1.31659 0.00000 0.00000 0.00000 0.00000 1.31659 D8 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D9 3.13666 -0.00000 0.00000 -0.00000 -0.00000 3.13666 D10 -0.01124 -0.00000 0.00000 -0.00000 -0.00000 -0.01124 D11 3.13337 -0.00000 0.00000 -0.00000 -0.00000 3.13337 D12 -0.01275 0.00000 0.00000 0.00000 0.00000 -0.01275 D13 -3.04142 0.00000 0.00000 -0.00000 -0.00000 -3.04142 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00595 D15 -3.12773 0.00000 0.00000 0.00000 0.00000 -3.12773 D16 0.01588 0.00000 0.00000 0.00000 0.00000 0.01589 D17 -3.12856 -0.00000 0.00000 0.00000 0.00000 -3.12856 D18 3.03232 0.00000 0.00000 0.00000 0.00000 3.03233 D19 -0.11212 0.00000 0.00000 0.00000 0.00000 -0.11212 D20 1.76021 0.00000 0.00000 0.00000 0.00000 1.76021 D21 -0.34729 0.00000 0.00000 0.00000 0.00000 -0.34728 D22 -2.43999 0.00000 0.00000 0.00000 0.00000 -2.43999 D23 -1.24429 0.00000 0.00000 0.00000 0.00000 -1.24429 D24 2.93140 0.00000 0.00000 0.00000 0.00000 2.93140 D25 0.83869 0.00000 0.00000 0.00000 0.00000 0.83870 D26 0.00804 0.00000 0.00000 0.00000 0.00000 0.00804 D27 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D45 0.10710 0.00000 0.00000 0.00000 0.00000 0.10711 D46 -3.02571 0.00000 0.00000 0.00000 0.00000 -3.02570 D47 -1.94156 0.00000 0.00000 0.00000 0.00000 -1.94156 D48 1.20882 0.00000 0.00000 0.00000 0.00000 1.20882 D49 2.24751 0.00000 0.00000 0.00000 0.00000 2.24751 D50 -0.88530 0.00000 0.00000 0.00000 0.00000 -0.88530 D51 -3.08673 0.00000 0.00000 0.00000 0.00000 -3.08673 D52 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D53 -0.02846 -0.00000 0.00000 -0.00000 -0.00000 -0.02846 D54 3.05321 -0.00000 0.00000 -0.00000 -0.00000 3.05321 D55 0.03888 -0.00000 0.00000 -0.00000 -0.00000 0.03888 D56 3.13427 -0.00000 0.00000 -0.00000 -0.00000 3.13427 D57 -3.01772 -0.00000 0.00000 -0.00000 -0.00000 -3.01772 D58 0.07767 0.00000 0.00000 -0.00000 -0.00000 0.07767 D59 3.13592 -0.00000 0.00000 -0.00000 -0.00000 3.13592 D60 -0.05089 -0.00000 0.00000 0.00000 0.00000 -0.05089 D61 0.05206 0.00000 0.00000 0.00000 0.00000 0.05206 D62 -3.13475 0.00000 0.00000 0.00000 0.00000 -3.13475 D63 -3.10158 0.00000 0.00000 0.00000 0.00000 -3.10158 D64 0.08206 0.00000 0.00000 -0.00000 -0.00000 0.08206 D65 0.08592 0.00000 0.00000 -0.00000 -0.00000 0.08592 D66 -3.01363 -0.00000 0.00000 -0.00000 -0.00000 -3.01363 D67 -0.03782 0.00000 0.00000 0.00000 0.00000 -0.03782 D68 3.05958 0.00000 0.00000 0.00000 0.00000 3.05958 D69 3.05048 0.00000 0.00000 0.00000 0.00000 3.05048 D70 -0.04363 -0.00000 0.00000 0.00000 0.00000 -0.04363 D71 0.08518 0.00000 0.00000 -0.00000 -0.00000 0.08517 D72 -3.11610 -0.00000 0.00000 -0.00000 -0.00000 -3.11610 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01683 0.00000 0.00000 -0.00000 -0.00000 0.01683 D75 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D76 3.13365 0.00000 0.00000 -0.00000 -0.00000 3.13365 D77 -3.13333 -0.00000 0.00000 0.00001 0.00001 -3.13332 D78 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00141 D79 -3.08876 0.00000 0.00000 0.00007 0.00007 -3.08869 D80 0.05388 0.00000 0.00000 0.00007 0.00007 0.05395 D81 0.06306 0.00000 0.00000 0.00007 0.00007 0.06314 D82 -3.07747 0.00000 0.00000 0.00007 0.00007 -3.07740 D83 -3.13849 -0.00000 0.00000 -0.00000 -0.00000 -3.13849 D84 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D85 0.00205 -0.00000 0.00000 0.00000 0.00000 0.00205 D86 -3.13504 0.00000 0.00000 0.00001 0.00001 -3.13503 D87 3.13865 -0.00000 0.00000 0.00000 0.00000 3.13865 D88 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D89 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D90 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D91 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13655 -0.00000 0.00000 -0.00001 -0.00001 3.13654 D94 -0.00379 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D97 3.13939 -0.00000 0.00000 -0.00000 -0.00000 3.13939 D98 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D106 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000262 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-9.411361D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232973 5.345029 7.761929 2 9 0 -0.190501 7.364973 1.404109 3 9 0 2.984929 10.101590 4.850510 4 8 0 2.750442 5.900376 5.089306 5 1 0 1.807502 5.708608 5.015872 6 7 0 4.881588 6.221698 1.538584 7 7 0 4.823732 8.230819 2.567281 8 7 0 4.701905 7.230217 3.467407 9 7 0 1.897485 7.717779 8.766771 10 7 0 -0.126111 9.166916 15.928875 11 6 0 4.932433 7.573710 1.431015 12 6 0 4.726893 6.044471 2.835259 13 6 0 4.432863 7.515258 4.852071 14 6 0 2.936206 7.293471 5.171723 15 6 0 2.054725 8.057735 4.143421 16 6 0 1.276309 7.346442 3.231452 17 6 0 0.556286 8.057458 2.289040 18 6 0 0.540339 9.448900 2.264290 19 6 0 1.343774 10.158572 3.141662 20 6 0 2.091779 9.443504 4.033641 21 6 0 2.580962 7.822246 6.499323 22 6 0 2.227443 7.106036 7.620354 23 6 0 1.797217 5.503446 9.373217 24 6 0 1.660094 6.849270 9.749258 25 6 0 1.279787 7.324117 11.084756 26 6 0 1.086496 6.437883 12.147356 27 6 0 0.724828 6.907750 13.396102 28 6 0 0.552452 8.280024 13.595323 29 6 0 0.745381 9.175289 12.538744 30 6 0 1.106480 8.695441 11.294960 31 6 0 0.178053 8.769361 14.883572 32 1 0 5.059822 8.087023 0.492435 33 1 0 4.632974 5.108142 3.356890 34 1 0 1.257843 6.267797 3.199751 35 1 0 -0.142531 9.934042 1.572883 36 1 0 2.587619 8.896363 6.618275 37 1 0 1.651069 4.629206 9.985855 38 1 0 1.220140 5.374663 12.011980 39 1 0 0.576818 6.220016 14.215292 40 1 0 0.611275 10.235027 12.697879 41 1 0 1.257270 9.376953 10.471273 42 1 0 4.710498 8.546185 5.035056 43 1 0 5.017459 6.852197 5.486248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097554 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802507 4.447516 4.551040 0.965040 0.000000 6 N 6.820098 5.201082 5.442402 4.153632 4.669561 7 N 6.482606 5.219692 3.477660 4.011248 4.631931 8 N 5.300233 5.311403 3.620188 2.864829 3.618094 9 N 2.598499 7.661132 4.711920 4.189777 4.256066 10 N 9.320467 14.636256 11.544798 11.680800 11.610012 11 C 7.234263 5.127255 4.677167 4.576486 5.108326 12 C 5.566052 5.288921 4.853441 3.001309 3.659334 13 C 4.244606 5.769448 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407841 1.951935 15 C 4.525941 3.608988 2.354272 2.456200 2.518072 16 C 5.044411 2.343300 3.623751 2.777733 2.479682 17 C 6.334119 1.349196 4.078959 4.160386 3.810282 18 C 7.066173 2.369977 3.618088 5.045523 4.813179 19 C 6.731102 3.630053 2.369978 4.889199 4.850761 20 C 5.542343 4.055062 1.377704 3.755267 3.872343 21 C 2.802119 5.818188 2.842038 2.389656 2.695613 22 C 1.766697 6.674968 4.149598 2.851902 2.985377 23 C 1.676672 8.421579 6.558084 4.406595 4.362184 24 C 2.557422 8.563420 6.027479 4.878976 4.871116 25 C 3.983281 9.791749 7.034749 6.335241 6.302357 26 C 4.662693 10.858525 8.382765 7.271430 7.204842 27 C 6.038253 12.035563 9.398713 8.609342 8.534540 28 C 6.742910 12.248061 9.257797 9.101989 9.044021 29 C 6.300934 11.319594 8.061175 8.380897 8.351022 30 C 4.997654 10.063858 6.858335 7.001795 6.988529 31 C 8.164958 13.557435 10.503129 10.525013 10.459197 32 H 8.267717 5.377583 5.230342 5.589802 6.057716 33 H 5.022000 5.672086 5.466395 2.678214 3.331077 34 H 4.755612 2.554570 4.517278 2.435830 1.978159 35 H 8.062651 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103329 2.176102 3.367520 3.652130 37 H 2.407667 9.193593 7.622200 5.176937 5.088252 38 H 4.369170 10.884768 8.760420 7.109262 7.028658 39 H 6.719698 12.885112 10.419441 9.386715 9.295453 40 H 7.134815 11.680295 8.199587 9.014189 8.996257 41 H 4.954690 9.399871 5.924768 6.578884 6.597038 42 H 4.880713 6.212796 2.330436 3.293185 4.059507 43 H 3.899184 6.636991 3.885086 2.490561 3.439895 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961772 6.874577 6.015459 0.000000 10 N 15.518758 14.279686 13.503656 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781471 14.308882 13 C 3.585227 2.425917 1.439071 4.668408 12.091642 14 C 4.258276 3.350298 2.454870 3.766078 11.340366 15 C 4.259973 3.190858 2.854705 4.638497 12.036746 16 C 4.138706 3.715838 3.435679 5.582428 12.903700 17 C 4.758302 4.280019 4.388511 6.623835 13.701885 18 C 5.457832 4.463516 4.867101 6.864465 13.683734 19 C 5.530368 4.019484 4.467484 6.156778 12.909561 20 C 4.938460 3.329322 3.468720 5.041666 12.103394 21 C 5.697681 4.545096 3.747187 2.370522 9.902164 22 C 6.694361 5.791322 4.835841 1.340661 8.877948 23 C 8.450486 7.932157 6.804230 2.298064 7.752216 24 C 8.842343 7.968568 6.989949 1.332645 6.837374 25 C 10.262441 9.269792 8.351270 2.430962 5.370098 26 C 11.269228 10.438362 9.436127 3.704618 4.818498 27 C 12.583722 11.653964 10.700472 4.843756 3.498982 28 C 12.974710 11.826410 10.995214 5.043823 2.586985 29 C 12.117567 10.814575 10.085957 4.204695 3.500366 30 C 10.749777 9.497695 8.737536 2.823694 4.818168 31 C 14.377153 13.174346 12.375905 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865740 16.320041 33 H 2.146638 3.226606 2.126069 6.599994 14.041985 34 H 3.986619 4.119349 3.586008 5.788203 13.128245 35 H 6.246955 5.343553 5.862461 7.799071 14.376483 36 H 6.182183 4.674794 4.144178 2.545855 9.701794 37 H 9.183064 8.835873 7.652648 3.329589 7.685615 38 H 11.127250 10.504563 9.411455 4.059602 5.615661 39 H 13.387680 12.560086 11.556551 5.802916 3.480617 40 H 12.604454 11.153056 10.533933 4.841951 3.481944 41 H 10.143188 8.746792 8.094944 2.463344 5.634118 42 H 4.202122 2.490420 2.046795 4.746050 11.935384 43 H 4.000006 3.233960 2.078026 4.609262 11.868559 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249277 3.197754 1.546399 0.000000 15 C 3.984047 3.592354 2.540080 1.555157 0.000000 16 C 4.081723 3.709262 3.552287 2.553961 1.394116 17 C 4.485630 4.663093 4.678778 3.815436 2.384124 18 C 4.847801 5.426175 5.058392 4.340417 2.785649 19 C 4.741972 5.335279 4.410791 3.855618 2.433616 20 C 4.282418 4.464681 3.141439 2.575060 1.390604 21 C 5.592756 4.603354 2.497442 1.472522 2.425418 22 C 6.770790 5.501937 3.562967 2.556026 3.608964 23 C 8.786019 7.184748 5.606673 4.706807 5.825930 24 C 8.968064 7.606336 5.666941 4.772798 5.748176 25 C 10.324671 9.031846 6.987473 6.140734 7.022881 26 C 11.442084 10.006119 8.098154 7.267249 8.223403 27 C 12.700816 11.326658 9.333758 8.525220 9.418237 28 C 12.948108 11.755962 9.596193 8.809801 9.573123 29 C 11.978234 10.945871 8.685514 7.912897 8.569991 30 C 10.639248 9.576094 7.346323 6.542739 7.242260 31 C 14.317995 13.163542 10.968464 10.203218 10.926076 32 H 1.077335 3.125969 4.441443 5.199539 4.728759 33 H 3.142880 1.075933 2.840743 3.308822 3.995760 34 H 4.282108 3.495288 3.790393 2.785244 2.174722 35 H 5.598799 6.358745 6.126811 5.422442 3.867315 36 H 5.844247 5.198172 2.903765 2.187073 2.666866 37 H 9.624070 7.911681 6.513326 5.650287 6.786146 38 H 11.426886 9.846734 8.134373 7.308612 8.355215 39 H 13.573562 12.114417 10.208655 9.407717 10.344273 40 H 12.357072 11.479127 9.141027 8.408393 8.944433 41 H 9.923949 9.025101 6.717569 5.936746 6.512909 42 H 3.739528 3.331359 1.083224 2.176254 2.843717 43 H 4.119796 2.786503 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550703 4.677725 4.974500 4.273516 2.991215 22 C 4.497212 5.667528 6.084633 5.491587 4.283302 23 C 6.433448 7.632067 8.226980 7.791539 6.642432 24 C 6.547997 7.637601 8.002292 7.396746 6.291636 25 C 7.853337 8.855838 9.102863 8.433918 7.407386 26 C 8.964087 10.004526 10.345990 9.747422 8.710725 27 C 10.189048 11.167679 11.419664 10.775178 9.795626 28 C 10.430982 11.308474 11.391169 10.650547 9.754434 29 C 9.500118 10.312212 10.280142 9.467315 8.615190 30 C 8.177335 9.045237 9.079715 8.286937 7.365946 31 C 11.789944 12.620305 12.642757 11.881130 11.038017 32 H 4.729233 4.848763 5.041816 5.011859 4.815544 33 H 4.036449 5.143749 6.065115 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892157 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948716 4.855136 4.842916 3.902199 2.688040 37 H 7.290115 8.496612 9.169827 8.804049 7.668151 38 H 8.999375 10.108098 10.586737 10.078869 8.998284 39 H 11.063583 12.066983 12.379559 11.778188 10.786658 40 H 9.919649 10.634319 10.463403 9.584554 8.825385 41 H 7.519199 8.317535 8.238552 7.371676 6.491837 42 H 4.060299 5.003692 5.087462 4.185638 2.943757 43 H 4.395974 5.619329 6.096596 5.470389 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792431 3.598290 2.551850 1.467538 0.000000 26 C 6.004179 4.716135 3.012332 2.499826 1.397100 27 C 7.200493 5.971300 4.393824 3.765317 2.413226 28 C 7.394433 6.315386 5.204326 4.250429 2.783114 29 C 6.455594 5.537948 4.960780 3.745437 2.413816 30 C 5.092612 4.157582 3.789332 2.470633 1.398124 31 C 8.773063 7.727935 6.606958 5.678413 4.211122 32 H 6.503656 7.732524 9.807535 9.938760 11.272442 33 H 4.631630 5.287276 6.662880 7.261674 8.710587 34 H 3.879965 4.602662 6.243944 6.587560 7.955476 35 H 6.012229 7.084229 9.178126 8.922913 9.965462 36 H 1.080704 2.083065 4.441432 3.854081 4.912416 37 H 4.818310 3.473109 1.077488 2.232654 2.933935 38 H 6.183194 4.826871 2.704195 2.736409 2.159553 39 H 8.131415 6.855858 5.044654 4.638416 3.393148 40 H 6.937094 6.179308 5.903193 4.610612 3.394477 41 H 4.466057 3.771742 4.062182 2.659465 2.142663 42 H 2.683857 3.863077 6.046909 5.865849 7.061310 43 H 2.811375 3.521794 5.224712 5.426339 6.748051 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423532 13.663362 13.857825 12.841817 11.519271 33 H 9.571730 10.922361 11.468958 10.768542 9.397756 34 H 8.950861 10.230308 10.612000 9.794535 8.452737 35 H 11.205048 12.235165 12.155568 11.027882 9.879926 36 H 6.234439 7.305033 7.293900 6.206737 4.909737 37 H 2.874394 4.204696 5.250114 5.291916 4.306344 38 H 1.080104 2.124025 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256097 9.406228 9.520418 8.510185 7.224792 43 H 7.745611 8.999753 9.366540 8.566510 7.241162 31 32 33 34 35 31 C 0.000000 32 H 15.211906 0.000000 33 H 12.888570 4.154640 0.000000 34 H 11.997310 5.009410 3.572254 0.000000 35 H 13.365392 5.625240 7.019789 4.248423 0.000000 36 H 8.610300 6.655278 5.400993 4.512645 5.829792 37 H 6.580143 10.663072 7.284526 6.992196 10.106254 38 H 4.566832 12.441863 9.307473 8.857454 11.472556 39 H 2.665477 14.556779 11.644464 11.036676 13.196285 40 H 2.667042 13.167245 11.389165 10.313651 11.154566 41 H 4.582822 10.756418 8.957264 7.908343 9.025028 42 H 10.843714 4.579111 3.826538 4.525508 6.120839 43 H 10.742675 5.144391 2.779159 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585166 2.201497 0.000000 39 H 8.301856 4.644656 2.446031 0.000000 40 H 6.531427 6.313594 4.946141 4.292323 0.000000 41 H 4.104435 4.788717 4.288762 4.944385 2.472119 42 H 2.671296 7.015215 8.421319 10.333204 8.852947 43 H 3.371086 6.043239 7.693368 9.814028 9.103055 41 42 43 41 H 0.000000 42 H 6.493644 0.000000 43 H 6.735272 1.779717 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): 0.3356622 0.0584122 0.0556086 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 2821.9890571094 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 = 2821.9538669876 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= -0.000064 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1621. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2894 1244. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1621. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 2424 2201. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.70D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001231 -0.000000268 -0.000000570 2 9 -0.000001743 0.000002884 0.000000625 3 9 0.000001060 0.000000008 0.000000411 4 8 -0.000001637 0.000000082 -0.000000592 5 1 -0.000001759 0.000000689 -0.000000355 6 7 -0.000002487 -0.000000418 -0.000001130 7 7 -0.000000869 -0.000000652 -0.000000617 8 7 -0.000001233 -0.000000767 -0.000000807 9 7 0.000000601 -0.000000302 0.000000115 10 7 0.000003632 -0.000000760 0.000001053 11 6 -0.000001552 -0.000000435 -0.000000805 12 6 -0.000002150 -0.000000647 -0.000001142 13 6 -0.000000642 -0.000000957 -0.000000693 14 6 -0.000000698 -0.000000036 -0.000000332 15 6 -0.000000482 0.000000701 0.000000167 16 6 -0.000001196 0.000001496 0.000000222 17 6 -0.000001044 0.000002184 0.000000578 18 6 -0.000000157 0.000002190 0.000000919 19 6 0.000000554 0.000001562 0.000000848 20 6 0.000000338 0.000000689 0.000000488 21 6 0.000000030 -0.000000154 -0.000000035 22 6 -0.000000105 -0.000000226 -0.000000115 23 6 -0.000000585 -0.000000373 -0.000000434 24 6 0.000000364 -0.000000367 -0.000000062 25 6 0.000001022 -0.000000467 0.000000181 26 6 0.000000768 -0.000000606 0.000000022 27 6 0.000001421 -0.000000698 0.000000248 28 6 0.000002382 -0.000000617 0.000000653 29 6 0.000002678 -0.000000472 0.000000797 30 6 0.000001995 -0.000000406 0.000000577 31 6 0.000003078 -0.000000698 0.000000874 32 1 -0.000001542 -0.000000279 -0.000000713 33 1 -0.000002629 -0.000000713 -0.000001332 34 1 -0.000001927 0.000001506 -0.000000063 35 1 -0.000000025 0.000002812 0.000001257 36 1 0.000000752 -0.000000210 0.000000199 37 1 -0.000001020 -0.000000428 -0.000000607 38 1 0.000000027 -0.000000647 -0.000000265 39 1 0.000001225 -0.000000788 0.000000116 40 1 0.000003396 -0.000000430 0.000001110 41 1 0.000002200 -0.000000299 0.000000715 42 1 0.000000079 -0.000001188 -0.000000501 43 1 -0.000000890 -0.000001494 -0.000001006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003632 RMS 0.000001161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000080 RMS 0.000000019 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 DE= -1.23D-11 DEPred=-9.41D-12 R= 1.30D+00 Trust test= 1.30D+00 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00089 0.00346 0.00512 0.00618 0.00961 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01973 0.02088 0.02119 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02326 0.02383 0.02478 0.02504 0.02517 Eigenvalues --- 0.02724 0.02939 0.03939 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07141 0.07338 Eigenvalues --- 0.07947 0.08365 0.09125 0.11870 0.12707 Eigenvalues --- 0.14211 0.15808 0.15870 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16099 Eigenvalues --- 0.16142 0.16756 0.20178 0.21427 0.22088 Eigenvalues --- 0.22718 0.23006 0.23188 0.23739 0.23818 Eigenvalues --- 0.24025 0.24399 0.24804 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33117 0.34248 0.34730 Eigenvalues --- 0.34949 0.35365 0.35519 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38014 0.40979 Eigenvalues --- 0.41089 0.41391 0.42084 0.42497 0.42970 Eigenvalues --- 0.44026 0.45216 0.45580 0.46210 0.46382 Eigenvalues --- 0.46631 0.47178 0.47474 0.47844 0.49753 Eigenvalues --- 0.50297 0.52079 0.52447 0.52611 0.53458 Eigenvalues --- 0.53977 0.54752 0.55082 0.57035 0.57640 Eigenvalues --- 0.60902 0.67164 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-8.58522864D-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= 8.93653451D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004788 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 3.33857 -0.00000 0.00000 -0.00000 -0.00000 3.33857 R2 3.16845 -0.00000 0.00000 0.00000 0.00000 3.16845 R3 2.54961 0.00000 0.00000 -0.00000 -0.00000 2.54961 R4 2.60348 0.00000 0.00000 0.00000 0.00000 2.60348 R5 1.82366 -0.00000 0.00000 -0.00000 -0.00000 1.82366 R6 2.66043 0.00000 0.00000 -0.00000 -0.00000 2.66043 R7 2.56481 -0.00000 0.00000 0.00000 0.00000 2.56481 R8 2.49036 -0.00000 0.00000 -0.00000 -0.00000 2.49036 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48893 -0.00000 0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 0.00000 0.00000 0.00000 0.00000 2.53972 R12 2.71945 -0.00000 0.00000 -0.00000 -0.00000 2.71945 R13 2.53348 -0.00000 0.00000 -0.00000 -0.00000 2.53348 R14 2.51833 -0.00000 0.00000 0.00000 0.00000 2.51833 R15 2.19015 -0.00000 0.00000 0.00000 0.00000 2.19015 R16 2.03587 -0.00000 0.00000 -0.00000 -0.00000 2.03587 R17 2.03322 -0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92227 0.00000 0.00000 -0.00000 -0.00000 2.92227 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05588 0.00000 0.00000 -0.00000 -0.00000 2.05588 R21 2.93882 -0.00000 0.00000 -0.00000 -0.00000 2.93882 R22 2.78266 0.00000 0.00000 0.00000 0.00000 2.78266 R23 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R24 2.62786 0.00000 0.00000 0.00000 0.00000 2.62786 R25 2.61310 0.00000 0.00000 -0.00000 -0.00000 2.61310 R26 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R27 2.63003 0.00000 0.00000 0.00000 0.00000 2.63003 R28 2.61775 0.00000 0.00000 0.00000 0.00000 2.61775 R29 2.05252 -0.00000 0.00000 -0.00000 -0.00000 2.05252 R30 2.58171 0.00000 0.00000 0.00000 0.00000 2.58171 R31 2.60113 -0.00000 0.00000 0.00000 0.00000 2.60113 R32 2.04223 -0.00000 0.00000 0.00000 0.00000 2.04223 R33 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R34 2.03616 -0.00000 0.00000 -0.00000 -0.00000 2.03616 R35 2.77325 0.00000 0.00000 0.00000 0.00000 2.77325 R36 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R37 2.64207 0.00000 0.00000 0.00000 0.00000 2.64207 R38 2.61230 0.00000 0.00000 -0.00000 -0.00000 2.61230 R39 2.04110 -0.00000 0.00000 -0.00000 -0.00000 2.04110 R40 2.64058 0.00000 0.00000 -0.00000 -0.00000 2.64058 R41 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R42 2.64229 0.00000 0.00000 0.00000 0.00000 2.64229 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61004 0.00000 0.00000 -0.00000 -0.00000 2.61004 R45 2.04086 0.00000 0.00000 -0.00000 -0.00000 2.04086 R46 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 A1 1.55281 -0.00000 0.00000 0.00000 0.00000 1.55281 A2 1.90712 0.00000 0.00000 0.00000 0.00000 1.90712 A3 1.78887 -0.00000 0.00000 -0.00000 -0.00000 1.78887 A4 1.78510 0.00000 0.00000 0.00000 0.00000 1.78510 A5 1.91589 -0.00000 0.00000 -0.00000 -0.00000 1.91589 A6 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A7 2.25339 0.00000 0.00000 0.00000 0.00000 2.25339 A8 1.95723 -0.00000 0.00000 0.00000 0.00000 1.95723 A9 2.01034 -0.00000 0.00000 -0.00000 -0.00000 2.01034 A10 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 -0.00000 0.00000 -0.00000 -0.00000 2.12192 A12 1.92446 0.00000 0.00000 0.00000 0.00000 1.92446 A13 2.21970 -0.00000 0.00000 -0.00000 -0.00000 2.21970 A14 2.13902 -0.00000 0.00000 0.00000 0.00000 2.13902 A15 1.92989 0.00000 0.00000 -0.00000 -0.00000 1.92989 A16 1.87877 -0.00000 0.00000 0.00000 0.00000 1.87877 A17 1.91740 0.00000 0.00000 0.00000 0.00000 1.91740 A18 1.92798 -0.00000 0.00000 0.00000 0.00000 1.92798 A19 1.88826 -0.00000 0.00000 -0.00000 -0.00000 1.88826 A20 1.92181 -0.00000 0.00000 -0.00000 -0.00000 1.92181 A21 1.83125 0.00000 0.00000 -0.00000 -0.00000 1.83125 A22 1.95281 -0.00000 0.00000 -0.00000 -0.00000 1.95281 A23 1.95658 -0.00000 0.00000 0.00000 0.00000 1.95658 A24 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A25 1.94803 0.00000 0.00000 0.00000 0.00000 1.94803 A26 1.85764 -0.00000 0.00000 -0.00000 -0.00000 1.85764 A27 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A28 2.12566 0.00000 0.00000 0.00000 0.00000 2.12566 A29 2.06198 -0.00000 0.00000 0.00000 0.00000 2.06198 A30 2.06487 0.00000 0.00000 -0.00000 -0.00000 2.06487 A31 2.13967 -0.00000 0.00000 0.00000 0.00000 2.13967 A32 2.07712 -0.00000 0.00000 0.00000 0.00000 2.07712 A33 2.06157 -0.00000 0.00000 0.00000 0.00000 2.06157 A34 2.08879 0.00000 0.00000 0.00000 0.00000 2.08879 A35 2.13195 0.00000 0.00000 -0.00000 -0.00000 2.13195 A36 2.08780 0.00000 0.00000 0.00000 0.00000 2.08780 A37 2.05453 -0.00000 0.00000 -0.00000 -0.00000 2.05453 A38 2.14004 -0.00000 0.00000 -0.00000 -0.00000 2.14004 A39 2.05210 -0.00000 0.00000 -0.00000 -0.00000 2.05210 A40 2.03362 0.00000 0.00000 -0.00000 -0.00000 2.03362 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.16342 0.00000 0.00000 0.00000 0.00000 2.16342 A43 2.22609 -0.00000 0.00000 -0.00000 -0.00000 2.22609 A44 2.04278 0.00000 0.00000 -0.00000 -0.00000 2.04278 A45 2.01429 0.00000 0.00000 0.00000 0.00000 2.01429 A46 1.96825 0.00000 0.00000 -0.00000 -0.00000 1.96825 A47 2.19335 0.00000 0.00000 0.00000 0.00000 2.19335 A48 2.12024 -0.00000 0.00000 0.00000 0.00000 2.12024 A49 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A50 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10017 A51 2.22961 0.00000 0.00000 0.00000 0.00000 2.22961 A52 1.99306 -0.00000 0.00000 -0.00000 -0.00000 1.99306 A53 2.10157 -0.00000 0.00000 -0.00000 -0.00000 2.10157 A54 2.18851 0.00000 0.00000 0.00000 0.00000 2.18851 A55 2.12087 0.00000 0.00000 0.00000 0.00000 2.12087 A56 2.07865 -0.00000 0.00000 -0.00000 -0.00000 2.07865 A57 2.08366 -0.00000 0.00000 -0.00000 -0.00000 2.08366 A58 2.10324 0.00000 0.00000 0.00000 0.00000 2.10324 A59 2.10828 0.00000 0.00000 0.00000 0.00000 2.10828 A60 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07165 A61 2.08848 0.00000 0.00000 0.00000 0.00000 2.08848 A62 2.09983 -0.00000 0.00000 -0.00000 -0.00000 2.09983 A63 2.09488 -0.00000 0.00000 0.00000 0.00000 2.09488 A64 2.09907 -0.00000 0.00000 -0.00000 -0.00000 2.09907 A65 2.09150 0.00000 0.00000 0.00000 0.00000 2.09150 A66 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A67 2.08761 -0.00000 0.00000 0.00000 0.00000 2.08761 A68 2.09416 0.00000 0.00000 -0.00000 -0.00000 2.09416 A69 2.10141 -0.00000 0.00000 0.00000 0.00000 2.10141 A70 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A71 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A73 3.14200 0.00000 0.00000 -0.00000 -0.00000 3.14200 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00594 0.00000 0.00000 0.00000 0.00000 -0.00594 D2 3.08046 0.00000 0.00000 0.00000 0.00000 3.08046 D3 0.00231 -0.00000 0.00000 0.00000 0.00000 0.00231 D4 3.13792 -0.00000 0.00000 0.00001 0.00001 3.13793 D5 -2.84931 -0.00000 0.00000 -0.00000 -0.00000 -2.84932 D6 -0.76889 0.00000 0.00000 -0.00000 -0.00000 -0.76889 D7 1.31659 -0.00000 0.00000 -0.00000 -0.00000 1.31659 D8 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00314 D9 3.13666 0.00000 0.00000 0.00000 0.00000 3.13666 D10 -0.01124 0.00000 0.00000 0.00000 0.00000 -0.01124 D11 3.13337 0.00000 0.00000 0.00000 0.00000 3.13337 D12 -0.01275 -0.00000 0.00000 -0.00000 -0.00000 -0.01275 D13 -3.04142 -0.00000 0.00000 0.00000 0.00000 -3.04142 D14 0.00595 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12773 -0.00000 0.00000 -0.00000 -0.00000 -3.12773 D16 0.01589 -0.00000 0.00000 -0.00000 -0.00000 0.01588 D17 -3.12856 -0.00000 0.00000 -0.00000 -0.00000 -3.12856 D18 3.03233 -0.00000 0.00000 -0.00000 -0.00000 3.03232 D19 -0.11212 -0.00000 0.00000 -0.00000 -0.00000 -0.11212 D20 1.76021 -0.00000 0.00000 -0.00000 -0.00000 1.76021 D21 -0.34728 -0.00000 0.00000 -0.00000 -0.00000 -0.34729 D22 -2.43999 -0.00000 0.00000 -0.00000 -0.00000 -2.43999 D23 -1.24429 -0.00000 0.00000 -0.00000 -0.00000 -1.24429 D24 2.93140 -0.00000 0.00000 -0.00000 -0.00000 2.93140 D25 0.83870 -0.00000 0.00000 -0.00000 -0.00000 0.83869 D26 0.00804 -0.00000 0.00000 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D45 0.10711 -0.00000 0.00000 -0.00000 -0.00000 0.10710 D46 -3.02570 -0.00000 0.00000 -0.00000 -0.00000 -3.02571 D47 -1.94156 -0.00000 0.00000 -0.00000 -0.00000 -1.94156 D48 1.20882 -0.00000 0.00000 -0.00000 -0.00000 1.20882 D49 2.24751 -0.00000 0.00000 -0.00000 -0.00000 2.24751 D50 -0.88530 -0.00000 0.00000 -0.00000 -0.00000 -0.88530 D51 -3.08673 -0.00000 0.00000 -0.00000 -0.00000 -3.08673 D52 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D53 -0.02846 -0.00000 0.00000 0.00000 0.00000 -0.02846 D54 3.05321 0.00000 0.00000 0.00000 0.00000 3.05321 D55 0.03888 0.00000 0.00000 0.00000 0.00000 0.03888 D56 3.13427 0.00000 0.00000 0.00000 0.00000 3.13427 D57 -3.01772 0.00000 0.00000 0.00000 0.00000 -3.01772 D58 0.07767 -0.00000 0.00000 0.00000 0.00000 0.07767 D59 3.13592 0.00000 0.00000 0.00000 0.00000 3.13592 D60 -0.05089 0.00000 0.00000 -0.00000 -0.00000 -0.05089 D61 0.05206 -0.00000 0.00000 -0.00000 -0.00000 0.05206 D62 -3.13475 -0.00000 0.00000 -0.00000 -0.00000 -3.13475 D63 -3.10158 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0.00000 -0.00008 -0.00008 0.06306 D82 -3.07740 -0.00000 0.00000 -0.00008 -0.00008 -3.07748 D83 -3.13849 0.00000 0.00000 0.00000 0.00000 -3.13849 D84 0.00762 -0.00000 0.00000 -0.00000 -0.00000 0.00761 D85 0.00205 0.00000 0.00000 -0.00000 -0.00000 0.00205 D86 -3.13503 -0.00000 0.00000 -0.00001 -0.00001 -3.13504 D87 3.13865 0.00000 0.00000 -0.00000 -0.00000 3.13865 D88 -0.00152 -0.00000 0.00000 -0.00000 -0.00000 -0.00152 D89 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D90 3.14110 -0.00000 0.00000 0.00000 0.00000 3.14110 D91 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13654 0.00000 0.00000 0.00001 0.00001 3.13655 D94 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00379 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14090 0.00000 0.00000 -0.00000 -0.00000 3.14090 D97 3.13939 0.00000 0.00000 0.00000 0.00000 3.13939 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00193 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D106 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000295 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-1.192705D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233004 5.345030 7.761935 2 9 0 -0.190513 7.364938 1.404128 3 9 0 2.984911 10.101592 4.850505 4 8 0 2.750465 5.900376 5.089311 5 1 0 1.807527 5.708599 5.015882 6 7 0 4.881590 6.221716 1.538577 7 7 0 4.823717 8.230837 2.567272 8 7 0 4.701908 7.230235 3.467400 9 7 0 1.897493 7.717777 8.766772 10 7 0 -0.126132 9.166923 15.928865 11 6 0 4.932419 7.573728 1.431007 12 6 0 4.726905 6.044488 2.835252 13 6 0 4.432870 7.515274 4.852066 14 6 0 2.936216 7.293473 5.171725 15 6 0 2.054723 8.057727 4.143426 16 6 0 1.276308 7.346424 3.231462 17 6 0 0.556274 8.057431 2.289053 18 6 0 0.540313 9.448873 2.264300 19 6 0 1.343746 10.158555 3.141666 20 6 0 2.091763 9.443496 4.033642 21 6 0 2.580971 7.822247 6.499324 22 6 0 2.227458 7.106035 7.620357 23 6 0 1.797243 5.503446 9.373222 24 6 0 1.660106 6.849269 9.749259 25 6 0 1.279792 7.324116 11.084756 26 6 0 1.086414 6.437877 12.147335 27 6 0 0.724740 6.907746 13.396079 28 6 0 0.552444 8.280028 13.595318 29 6 0 0.745459 9.175297 12.538759 30 6 0 1.106563 8.695448 11.294977 31 6 0 0.178037 8.769365 14.883564 32 1 0 5.059797 8.087042 0.492426 33 1 0 4.633000 5.108159 3.356885 34 1 0 1.257852 6.267778 3.199764 35 1 0 -0.142566 9.934007 1.572897 36 1 0 2.587619 8.896364 6.618275 37 1 0 1.651107 4.629204 9.985860 38 1 0 1.219990 5.374651 12.011945 39 1 0 0.576662 6.220008 14.215252 40 1 0 0.611414 10.235041 12.697908 41 1 0 1.257419 9.376965 10.471307 42 1 0 4.710496 8.546203 5.035048 43 1 0 5.017475 6.852219 5.486240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097547 0.000000 3 F 5.627315 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802502 4.447515 4.551040 0.965040 0.000000 6 N 6.820101 5.201082 5.442398 4.153633 4.669562 7 N 6.482607 5.219692 3.477654 4.011247 4.631930 8 N 5.300237 5.311404 3.620186 2.864829 3.618095 9 N 2.598499 7.661122 4.711921 4.189777 4.256062 10 N 9.320469 14.636233 11.544794 11.680800 11.610006 11 C 7.234265 5.127255 4.677162 4.576485 5.108325 12 C 5.566056 5.288923 4.853439 3.001310 3.659336 13 C 4.244609 5.769449 2.964056 2.344071 3.191134 14 C 3.316644 4.896562 2.826851 1.407840 1.951935 15 C 4.525938 3.608988 2.354272 2.456200 2.518072 16 C 5.044406 2.343300 3.623751 2.777732 2.479681 17 C 6.334113 1.349196 4.078959 4.160386 3.810281 18 C 7.066168 2.369977 3.618087 5.045522 4.813179 19 C 6.731098 3.630053 2.369978 4.889199 4.850761 20 C 5.542341 4.055062 1.377705 3.755267 3.872343 21 C 2.802119 5.818185 2.842039 2.389656 2.695612 22 C 1.766696 6.674962 4.149599 2.851902 2.985374 23 C 1.676672 8.421567 6.558084 4.406595 4.362179 24 C 2.557422 8.563406 6.027480 4.878976 4.871111 25 C 3.983282 9.791732 7.034749 6.335241 6.302351 26 C 4.662695 10.858476 8.382770 7.271430 7.204823 27 C 6.038255 12.035514 9.398716 8.609341 8.534523 28 C 6.742912 12.248041 9.257794 9.101989 9.044015 29 C 6.300936 11.319605 8.061168 8.380898 8.351028 30 C 4.997655 10.063874 6.858328 7.001795 6.988537 31 C 8.164960 13.557413 10.503126 10.525013 10.459191 32 H 8.267717 5.377582 5.230336 5.589801 6.057715 33 H 5.022007 5.672089 5.466394 2.678217 3.331081 34 H 4.755606 2.554570 4.517278 2.435830 1.978158 35 H 8.062645 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103328 2.176103 3.367521 3.652130 37 H 2.407666 9.193581 7.622200 5.176936 5.088246 38 H 4.369172 10.884694 8.760431 7.109262 7.028629 39 H 6.719700 12.885043 10.419446 9.386714 9.295428 40 H 7.134816 11.680328 8.199575 9.014190 8.996271 41 H 4.954691 9.399920 5.924756 6.578886 6.597059 42 H 4.880716 6.212798 2.330436 3.293185 4.059507 43 H 3.899190 6.636991 3.885087 2.490560 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961774 6.874577 6.015462 0.000000 10 N 15.518761 14.279686 13.503660 7.582260 0.000000 11 C 1.357237 1.317083 2.077985 7.940087 15.437458 12 C 1.317841 2.204837 1.343961 6.781474 14.308888 13 C 3.585227 2.425917 1.439071 4.668412 12.091648 14 C 4.258275 3.350296 2.454870 3.766078 11.340365 15 C 4.259971 3.190855 2.854705 4.638493 12.036737 16 C 4.138706 3.715837 3.435680 5.582421 12.903686 17 C 4.758301 4.280018 4.388512 6.623826 13.701866 18 C 5.457830 4.463514 4.867102 6.864457 13.683713 19 C 5.530365 4.019481 4.467484 6.156772 12.909544 20 C 4.938457 3.329318 3.468719 5.041663 12.103384 21 C 5.697680 4.545095 3.747187 2.370522 9.902162 22 C 6.694362 5.791321 4.835843 1.340661 8.877948 23 C 8.450489 7.932160 6.804234 2.298064 7.752219 24 C 8.842347 7.968570 6.989954 1.332645 6.837375 25 C 10.262445 9.269794 8.351275 2.430962 5.370098 26 C 11.269244 10.438379 9.436149 3.704619 4.818498 27 C 12.583735 11.653979 10.700491 4.843757 3.498982 28 C 12.974713 11.826411 10.995219 5.043822 2.586985 29 C 12.117559 10.814562 10.085946 4.204692 3.500366 30 C 10.749769 9.497680 8.737523 2.823691 4.818168 31 C 14.377156 13.174346 12.375909 6.440304 1.158976 32 H 2.146073 2.093179 3.116517 8.865739 16.320039 33 H 2.146638 3.226606 2.126069 6.599999 14.041994 34 H 3.986620 4.119349 3.586010 5.788196 13.128232 35 H 6.246953 5.343551 5.862461 7.799061 14.376457 36 H 6.182182 4.674792 4.144178 2.545856 9.701791 37 H 9.183067 8.835874 7.652651 3.329590 7.685622 38 H 11.127277 10.504594 9.411492 4.059606 5.615660 39 H 13.387700 12.560110 11.556580 5.802918 3.480617 40 H 12.604438 11.153031 10.533911 4.841947 3.481945 41 H 10.143169 8.746762 8.094915 2.463338 5.634118 42 H 4.202122 2.490421 2.046795 4.746055 11.935389 43 H 4.000006 3.233961 2.078026 4.609270 11.868571 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513405 0.000000 14 C 4.249275 3.197754 1.546399 0.000000 15 C 3.984044 3.592354 2.540081 1.555157 0.000000 16 C 4.081722 3.709264 3.552288 2.553961 1.394116 17 C 4.485629 4.663094 4.678778 3.815436 2.384124 18 C 4.847798 5.426175 5.058393 4.340417 2.785649 19 C 4.741968 5.335279 4.410792 3.855618 2.433616 20 C 4.282414 4.464680 3.141439 2.575060 1.390604 21 C 5.592755 4.603355 2.497443 1.472522 2.425416 22 C 6.770790 5.501940 3.562970 2.556026 3.608962 23 C 8.786022 7.184754 5.606678 4.706807 5.825926 24 C 8.968066 7.606341 5.666947 4.772798 5.748171 25 C 10.324673 9.031852 6.987480 6.140734 7.022874 26 C 11.442098 10.006139 8.098180 7.267252 8.223388 27 C 12.700828 11.326676 9.333782 8.525222 9.418222 28 C 12.948108 11.755968 9.596198 8.809801 9.573115 29 C 11.978223 10.945863 8.685502 7.912893 8.569992 30 C 10.639236 9.576085 7.346308 6.542735 7.242264 31 C 14.317996 13.163547 10.968469 10.203217 10.926068 32 H 1.077335 3.125969 4.441443 5.199537 4.728756 33 H 3.142880 1.075933 2.840743 3.308824 3.995762 34 H 4.282108 3.495290 3.790393 2.785244 2.174722 35 H 5.598796 6.358746 6.126812 5.422442 3.867315 36 H 5.844245 5.198172 2.903766 2.187073 2.666865 37 H 9.624071 7.911685 6.513329 5.650286 6.786141 38 H 11.426912 9.846767 8.134417 7.308620 8.355194 39 H 13.573582 12.114443 10.208689 9.407721 10.344253 40 H 12.357052 11.479110 9.141001 8.408387 8.944440 41 H 9.923926 9.025079 6.717533 5.936739 6.512922 42 H 3.739528 3.331358 1.083224 2.176254 2.843718 43 H 4.119797 2.786502 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550701 4.677723 4.974498 4.273514 2.991214 22 C 4.497207 5.667523 6.084628 5.491584 4.283300 23 C 6.433440 7.632057 8.226971 7.791533 6.642428 24 C 6.547988 7.637590 8.002281 7.396739 6.291632 25 C 7.853326 8.855824 9.102849 8.433908 7.407380 26 C 8.964057 10.004486 10.345952 9.747396 8.710711 27 C 10.189019 11.167640 11.419625 10.775152 9.795611 28 C 10.430969 11.308457 11.391151 10.650533 9.754425 29 C 9.500124 10.312220 10.280148 9.467317 8.615189 30 C 8.177344 9.045250 9.079726 8.286943 7.365948 31 C 11.789930 12.620286 12.642737 11.881115 11.038008 32 H 4.729231 4.848760 5.041811 5.011854 4.815538 33 H 4.036452 5.143751 6.065116 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948715 4.855135 4.842915 3.902198 2.688039 37 H 7.290107 8.496602 9.169818 8.804043 7.668148 38 H 8.999330 10.108040 10.586682 10.078834 8.998267 39 H 11.063543 12.066929 12.379506 11.778153 10.786640 40 H 9.919667 10.634345 10.463427 9.584567 8.825389 41 H 7.519229 8.317575 8.238590 7.371700 6.491848 42 H 4.060300 5.003694 5.087464 4.185640 2.943759 43 H 4.395974 5.619329 6.096597 5.470390 4.169479 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515219 2.218117 1.404084 0.000000 25 C 4.792430 3.598290 2.551852 1.467539 0.000000 26 C 6.004183 4.716137 3.012333 2.499827 1.397100 27 C 7.200495 5.971302 4.393825 3.765318 2.413226 28 C 7.394432 6.315386 5.204328 4.250430 2.783114 29 C 6.455589 5.537946 4.960783 3.745437 2.413816 30 C 5.092607 4.157580 3.789335 2.470634 1.398124 31 C 8.773062 7.727935 6.606961 5.678414 4.211123 32 H 6.503654 7.732524 9.807536 9.938760 11.272442 33 H 4.631632 5.287280 6.662888 7.261681 8.710595 34 H 3.879963 4.602657 6.243935 6.587551 7.955465 35 H 6.012227 7.084223 9.178115 8.922900 9.965445 36 H 1.080704 2.083065 4.441433 3.854082 4.912416 37 H 4.818309 3.473108 1.077488 2.232655 2.933939 38 H 6.183202 4.826876 2.704195 2.736411 2.159554 39 H 8.131419 6.855860 5.044655 4.638417 3.393149 40 H 6.937087 6.179304 5.903196 4.610612 3.394477 41 H 4.466048 3.771738 4.062185 2.659465 2.142663 42 H 2.683857 3.863079 6.046913 5.865855 7.061316 43 H 2.811377 3.521799 5.224721 5.426350 6.748062 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785012 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423544 13.663372 13.857823 12.841805 11.519259 33 H 9.571752 10.922382 11.468967 10.768538 9.397750 34 H 8.950830 10.230279 10.611988 9.794542 8.452748 35 H 11.205002 12.235118 12.155546 11.027890 9.879939 36 H 6.234444 7.305036 7.293898 6.206730 4.909729 37 H 2.874396 4.204700 5.250120 5.291924 4.306350 38 H 1.080104 2.124024 3.375485 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387705 3.864593 3.385219 2.139423 1.079656 42 H 8.256127 9.406254 9.520423 8.510168 7.224771 43 H 7.745651 8.999789 9.366551 8.566495 7.241143 31 32 33 34 35 31 C 0.000000 32 H 15.211904 0.000000 33 H 12.888579 4.154640 0.000000 34 H 11.997297 5.009410 3.572258 0.000000 35 H 13.365367 5.625236 7.019790 4.248423 0.000000 36 H 8.610298 6.655275 5.400995 4.512644 5.829790 37 H 6.580150 10.663072 7.284531 6.992187 10.106243 38 H 4.566831 12.441885 9.307509 8.857407 11.472490 39 H 2.665477 14.556795 11.644493 11.036634 13.196221 40 H 2.667042 13.167225 11.389152 10.313671 11.154595 41 H 4.582822 10.756396 8.957245 7.908374 9.025074 42 H 10.843719 4.579112 3.826537 4.525510 6.120842 43 H 10.742686 5.144391 2.779158 4.438953 7.172008 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585177 2.201494 0.000000 39 H 8.301862 4.644658 2.446030 0.000000 40 H 6.531415 6.313603 4.946140 4.292323 0.000000 41 H 4.104420 4.788724 4.288762 4.944385 2.472119 42 H 2.671296 7.015217 8.421369 10.333243 8.852913 43 H 3.371087 6.043245 7.693434 9.814080 9.103022 41 42 43 41 H 0.000000 42 H 6.493597 0.000000 43 H 6.735225 1.779717 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): 0.3356618 0.0584122 0.0556087 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 2821.9893209225 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 = 2821.9541307974 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= 0.000072 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 756. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 2120 1824. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 756. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2860 535. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.73D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001174 -0.000000245 -0.000000585 2 9 -0.000001737 0.000002897 0.000000628 3 9 0.000000991 -0.000000052 0.000000356 4 8 -0.000001599 0.000000062 -0.000000587 5 1 -0.000001771 0.000000714 -0.000000374 6 7 -0.000002387 -0.000000430 -0.000001123 7 7 -0.000000816 -0.000000629 -0.000000607 8 7 -0.000001225 -0.000000809 -0.000000843 9 7 0.000000644 -0.000000278 0.000000107 10 7 0.000003638 -0.000000761 0.000001056 11 6 -0.000001649 -0.000000424 -0.000000807 12 6 -0.000002215 -0.000000644 -0.000001111 13 6 -0.000000646 -0.000000956 -0.000000656 14 6 -0.000000690 -0.000000106 -0.000000260 15 6 -0.000000517 0.000000824 0.000000126 16 6 -0.000001254 0.000001477 0.000000169 17 6 -0.000001028 0.000002190 0.000000586 18 6 -0.000000129 0.000002219 0.000000947 19 6 0.000000589 0.000001361 0.000000909 20 6 0.000000400 0.000000843 0.000000478 21 6 0.000000034 -0.000000183 -0.000000094 22 6 -0.000000108 -0.000000208 -0.000000165 23 6 -0.000000691 -0.000000375 -0.000000387 24 6 0.000000323 -0.000000394 -0.000000011 25 6 0.000001058 -0.000000465 0.000000201 26 6 0.000000781 -0.000000600 0.000000026 27 6 0.000001461 -0.000000670 0.000000246 28 6 0.000002389 -0.000000624 0.000000615 29 6 0.000002635 -0.000000486 0.000000807 30 6 0.000001978 -0.000000411 0.000000585 31 6 0.000003065 -0.000000690 0.000000879 32 1 -0.000001533 -0.000000279 -0.000000718 33 1 -0.000002640 -0.000000716 -0.000001332 34 1 -0.000001933 0.000001508 -0.000000069 35 1 -0.000000036 0.000002823 0.000001243 36 1 0.000000771 -0.000000192 0.000000205 37 1 -0.000001026 -0.000000437 -0.000000565 38 1 0.000000069 -0.000000669 -0.000000289 39 1 0.000001239 -0.000000789 0.000000126 40 1 0.000003379 -0.000000438 0.000001106 41 1 0.000002175 -0.000000298 0.000000699 42 1 0.000000072 -0.000001173 -0.000000500 43 1 -0.000000888 -0.000001489 -0.000001015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003638 RMS 0.000001160 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 0.000000022 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= -2.09D-11 DEPred=-1.19D-11 R= 1.75D+00 Trust test= 1.75D+00 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00089 0.00346 0.00512 0.00618 0.00961 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01973 0.02088 0.02119 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02326 0.02383 0.02478 0.02504 0.02517 Eigenvalues --- 0.02724 0.02939 0.03939 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07141 0.07338 Eigenvalues --- 0.07947 0.08365 0.09125 0.11870 0.12707 Eigenvalues --- 0.14211 0.15808 0.15870 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16099 Eigenvalues --- 0.16142 0.16756 0.20178 0.21427 0.22088 Eigenvalues --- 0.22718 0.23006 0.23188 0.23739 0.23818 Eigenvalues --- 0.24025 0.24399 0.24804 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33117 0.34248 0.34730 Eigenvalues --- 0.34949 0.35365 0.35519 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38014 0.40979 Eigenvalues --- 0.41089 0.41391 0.42084 0.42497 0.42970 Eigenvalues --- 0.44026 0.45216 0.45580 0.46210 0.46382 Eigenvalues --- 0.46631 0.47178 0.47474 0.47844 0.49753 Eigenvalues --- 0.50297 0.52079 0.52447 0.52611 0.53458 Eigenvalues --- 0.53977 0.54752 0.55082 0.57035 0.57640 Eigenvalues --- 0.60902 0.67164 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-1.10378890D-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: 0.46872 0.53128 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002544 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 3.33857 0.00000 0.00000 0.00000 0.00000 3.33857 R2 3.16845 0.00000 -0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 -0.00000 0.00000 -0.00000 0.00000 2.54961 R4 2.60348 -0.00000 -0.00000 -0.00000 -0.00000 2.60348 R5 1.82366 0.00000 0.00000 -0.00000 0.00000 1.82366 R6 2.66043 -0.00000 0.00000 -0.00000 0.00000 2.66043 R7 2.56481 0.00000 -0.00000 0.00000 -0.00000 2.56481 R8 2.49036 0.00000 0.00000 -0.00000 0.00000 2.49036 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48893 0.00000 0.00000 -0.00000 0.00000 2.48893 R11 2.53972 -0.00000 -0.00000 0.00000 -0.00000 2.53972 R12 2.71945 0.00000 0.00000 0.00000 0.00000 2.71945 R13 2.53348 0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.51833 0.00000 -0.00000 -0.00000 -0.00000 2.51833 R15 2.19015 -0.00000 -0.00000 -0.00000 -0.00000 2.19015 R16 2.03587 0.00000 0.00000 -0.00000 0.00000 2.03587 R17 2.03322 0.00000 -0.00000 -0.00000 -0.00000 2.03322 R18 2.92227 -0.00000 0.00000 0.00000 0.00000 2.92227 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05588 -0.00000 0.00000 0.00000 0.00000 2.05588 R21 2.93882 0.00000 0.00000 0.00000 0.00000 2.93882 R22 2.78266 -0.00000 -0.00000 0.00000 -0.00000 2.78266 R23 2.63450 0.00000 -0.00000 0.00000 -0.00000 2.63450 R24 2.62786 -0.00000 -0.00000 -0.00000 -0.00000 2.62786 R25 2.61310 -0.00000 0.00000 0.00000 0.00000 2.61310 R26 2.03952 -0.00000 -0.00000 0.00000 -0.00000 2.03952 R27 2.63003 -0.00000 -0.00000 0.00000 -0.00000 2.63003 R28 2.61775 -0.00000 -0.00000 0.00000 -0.00000 2.61775 R29 2.05252 0.00000 0.00000 0.00000 0.00000 2.05252 R30 2.58171 -0.00000 -0.00000 0.00000 -0.00000 2.58171 R31 2.60113 0.00000 -0.00000 0.00000 -0.00000 2.60113 R32 2.04223 0.00000 -0.00000 0.00000 0.00000 2.04223 R33 2.65333 -0.00000 -0.00000 -0.00000 -0.00000 2.65333 R34 2.03616 0.00000 0.00000 -0.00000 0.00000 2.03616 R35 2.77325 -0.00000 -0.00000 -0.00000 -0.00000 2.77325 R36 2.64014 -0.00000 -0.00000 -0.00000 -0.00000 2.64014 R37 2.64207 -0.00000 -0.00000 -0.00000 -0.00000 2.64207 R38 2.61230 -0.00000 0.00000 0.00000 0.00000 2.61230 R39 2.04110 0.00000 0.00000 -0.00000 0.00000 2.04110 R40 2.64058 -0.00000 0.00000 0.00000 0.00000 2.64058 R41 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R42 2.64229 -0.00000 -0.00000 0.00000 0.00000 2.64229 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R45 2.04086 -0.00000 0.00000 0.00000 0.00000 2.04086 R46 2.04025 0.00000 0.00000 -0.00000 0.00000 2.04025 A1 1.55281 0.00000 -0.00000 -0.00000 -0.00000 1.55281 A2 1.90712 -0.00000 -0.00000 -0.00000 -0.00000 1.90712 A3 1.78887 0.00000 0.00000 -0.00000 0.00000 1.78887 A4 1.78510 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3.13365 D77 -3.13333 -0.00000 0.00000 -0.00000 0.00000 -3.13333 D78 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00141 D79 -3.08877 0.00000 0.00004 0.00000 0.00004 -3.08873 D80 0.05388 0.00000 0.00004 -0.00000 0.00004 0.05392 D81 0.06306 0.00000 0.00004 -0.00000 0.00004 0.06310 D82 -3.07748 0.00000 0.00004 -0.00000 0.00004 -3.07744 D83 -3.13849 -0.00000 -0.00000 -0.00000 -0.00000 -3.13849 D84 0.00761 0.00000 0.00000 -0.00000 0.00000 0.00762 D85 0.00205 -0.00000 0.00000 -0.00000 0.00000 0.00205 D86 -3.13504 0.00000 0.00000 0.00000 0.00000 -3.13503 D87 3.13865 -0.00000 0.00000 0.00000 0.00000 3.13865 D88 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D89 -0.00191 -0.00000 -0.00000 -0.00000 -0.00000 -0.00191 D90 3.14110 0.00000 -0.00000 -0.00000 -0.00000 3.14110 D91 -0.00063 0.00000 -0.00000 -0.00000 -0.00000 -0.00063 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13655 -0.00000 -0.00000 -0.00000 -0.00000 3.13655 D94 -0.00379 -0.00000 -0.00000 0.00000 -0.00000 -0.00380 D95 -0.00096 -0.00000 -0.00000 0.00000 -0.00000 -0.00096 D96 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D97 3.13939 -0.00000 -0.00000 -0.00000 -0.00000 3.13939 D98 -0.00193 -0.00000 -0.00000 0.00000 -0.00000 -0.00193 D99 0.00110 -0.00000 -0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 -0.00000 0.00000 -0.00000 -3.14121 D101 -3.14076 -0.00000 -0.00000 -0.00000 -0.00000 -3.14077 D102 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14053 0.00000 0.00000 -0.00000 0.00000 -3.14053 D106 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 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 0.000025 0.000004 NO Predicted change in Energy=-1.100077D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232988 5.345030 7.761932 2 9 0 -0.190507 7.364957 1.404118 3 9 0 2.984921 10.101591 4.850508 4 8 0 2.750453 5.900376 5.089308 5 1 0 1.807514 5.708604 5.015877 6 7 0 4.881589 6.221706 1.538580 7 7 0 4.823725 8.230828 2.567277 8 7 0 4.701906 7.230225 3.467404 9 7 0 1.897488 7.717778 8.766771 10 7 0 -0.126121 9.166919 15.928871 11 6 0 4.932426 7.573718 1.431011 12 6 0 4.726899 6.044479 2.835256 13 6 0 4.432866 7.515266 4.852069 14 6 0 2.936210 7.293472 5.171724 15 6 0 2.054724 8.057731 4.143423 16 6 0 1.276309 7.346433 3.231456 17 6 0 0.556280 8.057445 2.289046 18 6 0 0.540327 9.448888 2.264294 19 6 0 1.343761 10.158564 3.141664 20 6 0 2.091771 9.443500 4.033641 21 6 0 2.580967 7.822247 6.499323 22 6 0 2.227450 7.106036 7.620355 23 6 0 1.797229 5.503446 9.373219 24 6 0 1.660099 6.849269 9.749259 25 6 0 1.279789 7.324117 11.084756 26 6 0 1.086457 6.437881 12.147346 27 6 0 0.724787 6.907748 13.396091 28 6 0 0.552448 8.280026 13.595321 29 6 0 0.745417 9.175293 12.538751 30 6 0 1.106519 8.695444 11.294968 31 6 0 0.178046 8.769363 14.883568 32 1 0 5.059811 8.087032 0.492431 33 1 0 4.632986 5.108150 3.356888 34 1 0 1.257847 6.267788 3.199757 35 1 0 -0.142547 9.934025 1.572889 36 1 0 2.587619 8.896363 6.618275 37 1 0 1.651087 4.629205 9.985857 38 1 0 1.220070 5.374658 12.011964 39 1 0 0.576745 6.220012 14.215273 40 1 0 0.611340 10.235034 12.697892 41 1 0 1.257340 9.376959 10.471289 42 1 0 4.710497 8.546193 5.035052 43 1 0 5.017466 6.852207 5.486244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097551 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802505 4.447515 4.551040 0.965040 0.000000 6 N 6.820099 5.201082 5.442400 4.153633 4.669561 7 N 6.482607 5.219692 3.477657 4.011247 4.631931 8 N 5.300235 5.311403 3.620187 2.864829 3.618095 9 N 2.598499 7.661127 4.711920 4.189777 4.256064 10 N 9.320468 14.636245 11.544796 11.680800 11.610010 11 C 7.234264 5.127255 4.677165 4.576486 5.108326 12 C 5.566054 5.288922 4.853440 3.001309 3.659335 13 C 4.244608 5.769448 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407840 1.951935 15 C 4.525940 3.608988 2.354272 2.456200 2.518072 16 C 5.044409 2.343300 3.623751 2.777732 2.479681 17 C 6.334116 1.349196 4.078959 4.160386 3.810282 18 C 7.066171 2.369977 3.618088 5.045523 4.813179 19 C 6.731100 3.630053 2.369978 4.889199 4.850761 20 C 5.542342 4.055062 1.377705 3.755267 3.872343 21 C 2.802119 5.818187 2.842038 2.389656 2.695613 22 C 1.766696 6.674965 4.149599 2.851902 2.985376 23 C 1.676672 8.421573 6.558084 4.406595 4.362182 24 C 2.557422 8.563413 6.027479 4.878976 4.871114 25 C 3.983282 9.791741 7.034749 6.335241 6.302354 26 C 4.662694 10.858502 8.382767 7.271430 7.204833 27 C 6.038254 12.035540 9.398714 8.609341 8.534532 28 C 6.742911 12.248051 9.257796 9.101989 9.044018 29 C 6.300935 11.319599 8.061172 8.380897 8.351025 30 C 4.997655 10.063865 6.858331 7.001795 6.988533 31 C 8.164959 13.557425 10.503128 10.525013 10.459194 32 H 8.267717 5.377583 5.230339 5.589801 6.057715 33 H 5.022003 5.672087 5.466395 2.678215 3.331079 34 H 4.755609 2.554570 4.517278 2.435830 1.978158 35 H 8.062648 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103329 2.176103 3.367520 3.652130 37 H 2.407666 9.193588 7.622200 5.176936 5.088249 38 H 4.369171 10.884733 8.760425 7.109262 7.028644 39 H 6.719699 12.885080 10.419443 9.386715 9.295441 40 H 7.134815 11.680310 8.199582 9.014190 8.996264 41 H 4.954690 9.399894 5.924762 6.578885 6.597048 42 H 4.880714 6.212797 2.330436 3.293185 4.059507 43 H 3.899187 6.636991 3.885086 2.490561 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961773 6.874577 6.015460 0.000000 10 N 15.518759 14.279686 13.503658 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781472 14.308885 13 C 3.585227 2.425917 1.439071 4.668410 12.091645 14 C 4.258276 3.350297 2.454870 3.766078 11.340365 15 C 4.259972 3.190857 2.854705 4.638495 12.036742 16 C 4.138706 3.715838 3.435679 5.582425 12.903694 17 C 4.758302 4.280018 4.388512 6.623831 13.701876 18 C 5.457831 4.463515 4.867101 6.864461 13.683724 19 C 5.530367 4.019482 4.467484 6.156775 12.909553 20 C 4.938458 3.329320 3.468720 5.041665 12.103389 21 C 5.697680 4.545095 3.747187 2.370522 9.902163 22 C 6.694362 5.791321 4.835842 1.340661 8.877948 23 C 8.450487 7.932158 6.804232 2.298064 7.752218 24 C 8.842345 7.968569 6.989951 1.332645 6.837375 25 C 10.262443 9.269793 8.351273 2.430962 5.370098 26 C 11.269236 10.438370 9.436137 3.704618 4.818498 27 C 12.583728 11.653971 10.700481 4.843757 3.498982 28 C 12.974711 11.826410 10.995216 5.043823 2.586985 29 C 12.117563 10.814569 10.085952 4.204693 3.500366 30 C 10.749773 9.497688 8.737530 2.823693 4.818168 31 C 14.377155 13.174346 12.375907 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865739 16.320040 33 H 2.146638 3.226606 2.126069 6.599996 14.041989 34 H 3.986620 4.119349 3.586009 5.788200 13.128239 35 H 6.246954 5.343552 5.862461 7.799066 14.376471 36 H 6.182183 4.674793 4.144178 2.545855 9.701793 37 H 9.183065 8.835873 7.652649 3.329590 7.685618 38 H 11.127263 10.504577 9.411473 4.059604 5.615660 39 H 13.387689 12.560097 11.556565 5.802917 3.480617 40 H 12.604446 11.153045 10.533923 4.841949 3.481945 41 H 10.143179 8.746778 8.094931 2.463341 5.634118 42 H 4.202122 2.490420 2.046795 4.746052 11.935386 43 H 4.000006 3.233961 2.078026 4.609266 11.868565 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249276 3.197754 1.546399 0.000000 15 C 3.984046 3.592354 2.540080 1.555157 0.000000 16 C 4.081722 3.709263 3.552287 2.553961 1.394116 17 C 4.485629 4.663093 4.678778 3.815436 2.384124 18 C 4.847799 5.426175 5.058392 4.340417 2.785649 19 C 4.741970 5.335279 4.410792 3.855618 2.433616 20 C 4.282416 4.464681 3.141439 2.575060 1.390604 21 C 5.592756 4.603355 2.497442 1.472522 2.425417 22 C 6.770790 5.501938 3.562968 2.556026 3.608963 23 C 8.786020 7.184751 5.606675 4.706807 5.825928 24 C 8.968065 7.606338 5.666944 4.772798 5.748173 25 C 10.324672 9.031849 6.987476 6.140734 7.022878 26 C 11.442091 10.006129 8.098166 7.267251 8.223396 27 C 12.700822 11.326666 9.333769 8.525221 9.418230 28 C 12.948108 11.755965 9.596195 8.809801 9.573119 29 C 11.978229 10.945867 8.685508 7.912895 8.569991 30 C 10.639242 9.576090 7.346316 6.542738 7.242262 31 C 14.317995 13.163544 10.968466 10.203218 10.926072 32 H 1.077335 3.125969 4.441443 5.199538 4.728758 33 H 3.142880 1.075933 2.840743 3.308823 3.995761 34 H 4.282108 3.495289 3.790393 2.785244 2.174722 35 H 5.598798 6.358745 6.126812 5.422442 3.867315 36 H 5.844246 5.198172 2.903765 2.187073 2.666865 37 H 9.624071 7.911683 6.513327 5.650287 6.786144 38 H 11.426899 9.846750 8.134394 7.308616 8.355205 39 H 13.573571 12.114429 10.208671 9.407719 10.344264 40 H 12.357062 11.479119 9.141015 8.408390 8.944436 41 H 9.923938 9.025091 6.717552 5.936743 6.512915 42 H 3.739528 3.331358 1.083224 2.176254 2.843717 43 H 4.119797 2.786502 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550702 4.677724 4.974499 4.273515 2.991215 22 C 4.497210 5.667526 6.084631 5.491585 4.283301 23 C 6.433445 7.632062 8.226976 7.791536 6.642430 24 C 6.547993 7.637596 8.002287 7.396743 6.291634 25 C 7.853332 8.855831 9.102857 8.433913 7.407383 26 C 8.964073 10.004507 10.345972 9.747410 8.710719 27 C 10.189034 11.167661 11.419646 10.775166 9.795619 28 C 10.430976 11.308466 11.391161 10.650541 9.754430 29 C 9.500121 10.312216 10.280145 9.467316 8.615190 30 C 8.177339 9.045243 9.079720 8.286939 7.365947 31 C 11.789937 12.620296 12.642748 11.881123 11.038013 32 H 4.729232 4.848761 5.041814 5.011857 4.815541 33 H 4.036450 5.143750 6.065116 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948716 4.855135 4.842916 3.902199 2.688039 37 H 7.290111 8.496607 9.169823 8.804046 7.668149 38 H 8.999354 10.108071 10.586711 10.078853 8.998276 39 H 11.063564 12.066958 12.379534 11.778171 10.786650 40 H 9.919658 10.634331 10.463414 9.584560 8.825387 41 H 7.519213 8.317553 8.238570 7.371687 6.491842 42 H 4.060299 5.003693 5.087463 4.185639 2.943758 43 H 4.395974 5.619329 6.096596 5.470390 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792430 3.598290 2.551851 1.467538 0.000000 26 C 6.004181 4.716136 3.012332 2.499826 1.397100 27 C 7.200494 5.971301 4.393824 3.765318 2.413226 28 C 7.394432 6.315386 5.204327 4.250429 2.783114 29 C 6.455591 5.537947 4.960782 3.745437 2.413816 30 C 5.092610 4.157581 3.789334 2.470634 1.398124 31 C 8.773062 7.727935 6.606960 5.678414 4.211122 32 H 6.503655 7.732524 9.807536 9.938760 11.272442 33 H 4.631631 5.287278 6.662884 7.261677 8.710590 34 H 3.879964 4.602660 6.243940 6.587556 7.955471 35 H 6.012228 7.084226 9.178121 8.922907 9.965454 36 H 1.080704 2.083065 4.441432 3.854082 4.912416 37 H 4.818310 3.473108 1.077488 2.232654 2.933937 38 H 6.183198 4.826874 2.704195 2.736410 2.159553 39 H 8.131417 6.855859 5.044654 4.638417 3.393148 40 H 6.937091 6.179306 5.903195 4.610612 3.394477 41 H 4.466053 3.771741 4.062184 2.659465 2.142663 42 H 2.683857 3.863078 6.046911 5.865852 7.061313 43 H 2.811376 3.521797 5.224716 5.426344 6.748056 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423538 13.663366 13.857824 12.841812 11.519266 33 H 9.571740 10.922370 11.468962 10.768540 9.397753 34 H 8.950847 10.230295 10.611995 9.794538 8.452742 35 H 11.205026 12.235143 12.155558 11.027886 9.879932 36 H 6.234441 7.305034 7.293899 6.206734 4.909734 37 H 2.874395 4.204698 5.250117 5.291920 4.306347 38 H 1.080104 2.124024 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256111 9.406240 9.520421 8.510177 7.224782 43 H 7.745630 8.999770 9.366545 8.566503 7.241153 31 32 33 34 35 31 C 0.000000 32 H 15.211905 0.000000 33 H 12.888574 4.154640 0.000000 34 H 11.997304 5.009410 3.572256 0.000000 35 H 13.365380 5.625238 7.019790 4.248423 0.000000 36 H 8.610299 6.655277 5.400994 4.512645 5.829791 37 H 6.580147 10.663072 7.284528 6.992192 10.106249 38 H 4.566832 12.441874 9.307490 8.857432 11.472525 39 H 2.665477 14.556787 11.644478 11.036656 13.196255 40 H 2.667042 13.167236 11.389159 10.313660 11.154579 41 H 4.582822 10.756407 8.957255 7.908357 9.025050 42 H 10.843716 4.579111 3.826537 4.525509 6.120840 43 H 10.742680 5.144391 2.779158 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585171 2.201495 0.000000 39 H 8.301859 4.644657 2.446030 0.000000 40 H 6.531422 6.313598 4.946141 4.292323 0.000000 41 H 4.104428 4.788720 4.288762 4.944385 2.472119 42 H 2.671296 7.015216 8.421343 10.333222 8.852931 43 H 3.371087 6.043241 7.693399 9.814052 9.103040 41 42 43 41 H 0.000000 42 H 6.493622 0.000000 43 H 6.735250 1.779717 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): 0.3356620 0.0584122 0.0556087 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 2821.9891801682 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 = 2821.9539900448 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= -0.000039 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2143. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 3286 3172. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2143. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2710 1643. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.58D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001205 -0.000000251 -0.000000568 2 9 -0.000001740 0.000002889 0.000000626 3 9 0.000001049 -0.000000002 0.000000405 4 8 -0.000001619 0.000000077 -0.000000588 5 1 -0.000001767 0.000000697 -0.000000365 6 7 -0.000002442 -0.000000418 -0.000001131 7 7 -0.000000844 -0.000000649 -0.000000608 8 7 -0.000001230 -0.000000781 -0.000000826 9 7 0.000000622 -0.000000284 0.000000096 10 7 0.000003632 -0.000000758 0.000001059 11 6 -0.000001597 -0.000000433 -0.000000807 12 6 -0.000002177 -0.000000642 -0.000001124 13 6 -0.000000646 -0.000000958 -0.000000680 14 6 -0.000000698 -0.000000052 -0.000000299 15 6 -0.000000494 0.000000726 0.000000155 16 6 -0.000001214 0.000001491 0.000000207 17 6 -0.000001036 0.000002200 0.000000580 18 6 -0.000000146 0.000002197 0.000000932 19 6 0.000000551 0.000001494 0.000000854 20 6 0.000000352 0.000000730 0.000000473 21 6 0.000000031 -0.000000172 -0.000000066 22 6 -0.000000107 -0.000000221 -0.000000134 23 6 -0.000000629 -0.000000384 -0.000000423 24 6 0.000000346 -0.000000383 -0.000000042 25 6 0.000001037 -0.000000461 0.000000192 26 6 0.000000767 -0.000000611 0.000000036 27 6 0.000001430 -0.000000660 0.000000253 28 6 0.000002380 -0.000000618 0.000000657 29 6 0.000002659 -0.000000491 0.000000823 30 6 0.000001991 -0.000000397 0.000000581 31 6 0.000003085 -0.000000710 0.000000833 32 1 -0.000001538 -0.000000279 -0.000000715 33 1 -0.000002634 -0.000000717 -0.000001331 34 1 -0.000001930 0.000001510 -0.000000066 35 1 -0.000000026 0.000002815 0.000001256 36 1 0.000000761 -0.000000204 0.000000203 37 1 -0.000001023 -0.000000432 -0.000000586 38 1 0.000000043 -0.000000660 -0.000000279 39 1 0.000001229 -0.000000788 0.000000114 40 1 0.000003393 -0.000000435 0.000001106 41 1 0.000002193 -0.000000299 0.000000707 42 1 0.000000077 -0.000001183 -0.000000500 43 1 -0.000000887 -0.000001493 -0.000001009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003632 RMS 0.000001160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000036 RMS 0.000000008 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= 2.32D-11 DEPred=-1.10D-11 R=-2.11D+00 Trust test=-2.11D+00 RLast= 8.37D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00089 0.00346 0.00512 0.00618 0.00961 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01973 0.02088 0.02119 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02326 0.02383 0.02478 0.02504 0.02517 Eigenvalues --- 0.02724 0.02939 0.03939 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07141 0.07338 Eigenvalues --- 0.07947 0.08365 0.09125 0.11870 0.12707 Eigenvalues --- 0.14211 0.15808 0.15870 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16099 Eigenvalues --- 0.16142 0.16756 0.20178 0.21427 0.22088 Eigenvalues --- 0.22718 0.23006 0.23188 0.23739 0.23818 Eigenvalues --- 0.24025 0.24399 0.24804 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33117 0.34248 0.34730 Eigenvalues --- 0.34949 0.35365 0.35519 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38014 0.40979 Eigenvalues --- 0.41089 0.41391 0.42084 0.42497 0.42970 Eigenvalues --- 0.44026 0.45216 0.45580 0.46210 0.46382 Eigenvalues --- 0.46631 0.47178 0.47474 0.47844 0.49753 Eigenvalues --- 0.50297 0.52079 0.52447 0.52611 0.53458 Eigenvalues --- 0.53977 0.54752 0.55082 0.57035 0.57640 Eigenvalues --- 0.60902 0.67164 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-1.20336565D-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= 8.93653451D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001746 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 3.33857 -0.00000 0.00000 -0.00000 -0.00000 3.33857 R2 3.16845 -0.00000 0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 0.00000 0.00000 -0.00000 -0.00000 2.54961 R4 2.60348 0.00000 0.00000 0.00000 0.00000 2.60348 R5 1.82366 0.00000 0.00000 -0.00000 -0.00000 1.82366 R6 2.66043 -0.00000 0.00000 -0.00000 -0.00000 2.66043 R7 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R8 2.49036 0.00000 0.00000 -0.00000 -0.00000 2.49036 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48893 -0.00000 0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 -0.00000 0.00000 0.00000 0.00000 2.53972 R12 2.71945 -0.00000 0.00000 -0.00000 -0.00000 2.71945 R13 2.53348 -0.00000 0.00000 -0.00000 -0.00000 2.53348 R14 2.51833 0.00000 0.00000 0.00000 0.00000 2.51833 R15 2.19015 0.00000 0.00000 0.00000 0.00000 2.19015 R16 2.03587 -0.00000 0.00000 -0.00000 -0.00000 2.03587 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92227 0.00000 0.00000 -0.00000 -0.00000 2.92227 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05588 0.00000 0.00000 -0.00000 -0.00000 2.05588 R21 2.93882 -0.00000 0.00000 -0.00000 -0.00000 2.93882 R22 2.78266 -0.00000 0.00000 0.00000 0.00000 2.78266 R23 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R24 2.62786 0.00000 0.00000 0.00000 0.00000 2.62786 R25 2.61310 0.00000 0.00000 -0.00000 -0.00000 2.61310 R26 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R27 2.63003 -0.00000 0.00000 0.00000 0.00000 2.63003 R28 2.61775 -0.00000 0.00000 -0.00000 -0.00000 2.61775 R29 2.05252 -0.00000 0.00000 -0.00000 -0.00000 2.05252 R30 2.58171 0.00000 0.00000 0.00000 0.00000 2.58171 R31 2.60113 -0.00000 0.00000 0.00000 0.00000 2.60113 R32 2.04223 -0.00000 0.00000 0.00000 0.00000 2.04223 R33 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R34 2.03616 -0.00000 0.00000 0.00000 0.00000 2.03616 R35 2.77325 0.00000 0.00000 0.00000 0.00000 2.77325 R36 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R37 2.64207 0.00000 0.00000 0.00000 0.00000 2.64207 R38 2.61230 0.00000 0.00000 -0.00000 -0.00000 2.61230 R39 2.04110 0.00000 0.00000 -0.00000 -0.00000 2.04110 R40 2.64058 -0.00000 0.00000 -0.00000 -0.00000 2.64058 R41 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R42 2.64229 -0.00000 0.00000 -0.00000 -0.00000 2.64229 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61004 0.00000 0.00000 -0.00000 -0.00000 2.61004 R45 2.04086 -0.00000 0.00000 -0.00000 -0.00000 2.04086 R46 2.04025 0.00000 0.00000 -0.00000 -0.00000 2.04025 A1 1.55281 0.00000 0.00000 0.00000 0.00000 1.55281 A2 1.90712 0.00000 0.00000 0.00000 0.00000 1.90712 A3 1.78887 -0.00000 0.00000 -0.00000 -0.00000 1.78887 A4 1.78510 0.00000 0.00000 0.00000 0.00000 1.78510 A5 1.91589 -0.00000 0.00000 -0.00000 -0.00000 1.91589 A6 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A7 2.25339 0.00000 0.00000 0.00000 0.00000 2.25339 A8 1.95723 -0.00000 0.00000 0.00000 0.00000 1.95723 A9 2.01034 -0.00000 0.00000 -0.00000 -0.00000 2.01034 A10 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 0.00000 0.00000 0.00000 0.00000 2.12192 A12 1.92446 -0.00000 0.00000 0.00000 0.00000 1.92446 A13 2.21970 -0.00000 0.00000 -0.00000 -0.00000 2.21970 A14 2.13902 0.00000 0.00000 0.00000 0.00000 2.13902 A15 1.92989 0.00000 0.00000 -0.00000 -0.00000 1.92989 A16 1.87877 -0.00000 0.00000 0.00000 0.00000 1.87877 A17 1.91740 -0.00000 0.00000 -0.00000 -0.00000 1.91740 A18 1.92798 -0.00000 0.00000 0.00000 0.00000 1.92798 A19 1.88826 0.00000 0.00000 -0.00000 -0.00000 1.88826 A20 1.92181 -0.00000 0.00000 -0.00000 -0.00000 1.92181 A21 1.83125 0.00000 0.00000 -0.00000 -0.00000 1.83125 A22 1.95281 -0.00000 0.00000 -0.00000 -0.00000 1.95281 A23 1.95658 0.00000 0.00000 0.00000 0.00000 1.95658 A24 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A25 1.94803 -0.00000 0.00000 0.00000 0.00000 1.94803 A26 1.85764 0.00000 0.00000 -0.00000 -0.00000 1.85764 A27 2.09242 -0.00000 0.00000 0.00000 0.00000 2.09242 A28 2.12566 0.00000 0.00000 0.00000 0.00000 2.12566 A29 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 A30 2.06487 0.00000 0.00000 -0.00000 -0.00000 2.06487 A31 2.13967 -0.00000 0.00000 0.00000 0.00000 2.13967 A32 2.07712 -0.00000 0.00000 -0.00000 -0.00000 2.07712 A33 2.06157 -0.00000 0.00000 -0.00000 -0.00000 2.06157 A34 2.08879 -0.00000 0.00000 -0.00000 -0.00000 2.08879 A35 2.13195 0.00000 0.00000 0.00000 0.00000 2.13195 A36 2.08780 0.00000 0.00000 0.00000 0.00000 2.08780 A37 2.05453 -0.00000 0.00000 -0.00000 -0.00000 2.05453 A38 2.14004 -0.00000 0.00000 -0.00000 -0.00000 2.14004 A39 2.05210 -0.00000 0.00000 -0.00000 -0.00000 2.05210 A40 2.03362 0.00000 0.00000 -0.00000 -0.00000 2.03362 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.16342 0.00000 0.00000 0.00000 0.00000 2.16342 A43 2.22609 0.00000 0.00000 0.00000 0.00000 2.22609 A44 2.04278 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09488 A64 2.09907 0.00000 0.00000 -0.00000 -0.00000 2.09907 A65 2.09150 -0.00000 0.00000 0.00000 0.00000 2.09150 A66 2.09262 -0.00000 0.00000 0.00000 0.00000 2.09262 A67 2.08761 0.00000 0.00000 0.00000 0.00000 2.08761 A68 2.09416 0.00000 0.00000 -0.00000 -0.00000 2.09416 A69 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A70 2.10431 -0.00000 0.00000 0.00000 0.00000 2.10431 A71 2.07958 0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09930 0.00000 0.00000 -0.00000 -0.00000 2.09930 A73 3.14200 0.00000 0.00000 -0.00000 -0.00000 3.14200 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00594 0.00000 0.00000 0.00000 0.00000 -0.00594 D2 3.08046 0.00000 0.00000 0.00000 0.00000 3.08046 D3 0.00231 -0.00000 0.00000 0.00000 0.00000 0.00231 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13793 D5 -2.84931 -0.00000 0.00000 0.00000 0.00000 -2.84931 D6 -0.76889 0.00000 0.00000 0.00000 0.00000 -0.76889 D7 1.31659 -0.00000 0.00000 -0.00000 -0.00000 1.31659 D8 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00314 D9 3.13666 0.00000 0.00000 0.00000 0.00000 3.13666 D10 -0.01124 0.00000 0.00000 0.00000 0.00000 -0.01124 D11 3.13337 0.00000 0.00000 0.00000 0.00000 3.13337 D12 -0.01275 0.00000 0.00000 -0.00000 -0.00000 -0.01275 D13 -3.04142 0.00000 0.00000 0.00000 0.00000 -3.04142 D14 0.00595 -0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12773 -0.00000 0.00000 -0.00000 -0.00000 -3.12773 D16 0.01589 -0.00000 0.00000 0.00000 0.00000 0.01589 D17 -3.12856 -0.00000 0.00000 -0.00000 -0.00000 -3.12856 D18 3.03232 -0.00000 0.00000 -0.00000 -0.00000 3.03232 D19 -0.11212 -0.00000 0.00000 -0.00000 -0.00000 -0.11212 D20 1.76021 -0.00000 0.00000 -0.00000 -0.00000 1.76021 D21 -0.34729 -0.00000 0.00000 -0.00000 -0.00000 -0.34729 D22 -2.43999 0.00000 0.00000 -0.00000 -0.00000 -2.43999 D23 -1.24429 -0.00000 0.00000 -0.00000 -0.00000 -1.24429 D24 2.93140 -0.00000 0.00000 -0.00000 -0.00000 2.93140 D25 0.83869 0.00000 0.00000 -0.00000 -0.00000 0.83869 D26 0.00804 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D81 0.06310 -0.00000 0.00000 -0.00003 -0.00003 0.06307 D82 -3.07744 -0.00000 0.00000 -0.00003 -0.00003 -3.07747 D83 -3.13849 0.00000 0.00000 0.00000 0.00000 -3.13849 D84 0.00762 -0.00000 0.00000 -0.00000 -0.00000 0.00762 D85 0.00205 0.00000 0.00000 -0.00000 -0.00000 0.00205 D86 -3.13503 -0.00000 0.00000 -0.00000 -0.00000 -3.13503 D87 3.13865 0.00000 0.00000 -0.00000 -0.00000 3.13865 D88 -0.00152 -0.00000 0.00000 -0.00000 -0.00000 -0.00152 D89 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D90 3.14110 -0.00000 0.00000 0.00000 0.00000 3.14110 D91 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13655 0.00000 0.00000 0.00000 0.00000 3.13655 D94 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00379 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14090 0.00000 0.00000 -0.00000 -0.00000 3.14090 D97 3.13939 0.00000 0.00000 0.00000 0.00000 3.13939 D98 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D106 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.578903D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232999 5.345030 7.761934 2 9 0 -0.190511 7.364944 1.404125 3 9 0 2.984914 10.101591 4.850505 4 8 0 2.750461 5.900376 5.089310 5 1 0 1.807523 5.708600 5.015880 6 7 0 4.881590 6.221713 1.538578 7 7 0 4.823720 8.230834 2.567274 8 7 0 4.701907 7.230232 3.467401 9 7 0 1.897491 7.717778 8.766771 10 7 0 -0.126128 9.166921 15.928867 11 6 0 4.932422 7.573725 1.431008 12 6 0 4.726904 6.044485 2.835254 13 6 0 4.432869 7.515271 4.852067 14 6 0 2.936214 7.293472 5.171724 15 6 0 2.054723 8.057728 4.143425 16 6 0 1.276309 7.346427 3.231460 17 6 0 0.556276 8.057436 2.289051 18 6 0 0.540317 9.448878 2.264298 19 6 0 1.343750 10.158557 3.141666 20 6 0 2.091765 9.443497 4.033642 21 6 0 2.580970 7.822247 6.499324 22 6 0 2.227456 7.106035 7.620356 23 6 0 1.797238 5.503446 9.373221 24 6 0 1.660103 6.849269 9.749259 25 6 0 1.279791 7.324116 11.084756 26 6 0 1.086427 6.437879 12.147339 27 6 0 0.724755 6.907747 13.396083 28 6 0 0.552446 8.280027 13.595319 29 6 0 0.745446 9.175296 12.538757 30 6 0 1.106549 8.695447 11.294974 31 6 0 0.178040 8.769364 14.883566 32 1 0 5.059802 8.087039 0.492427 33 1 0 4.632996 5.108156 3.356886 34 1 0 1.257851 6.267781 3.199762 35 1 0 -0.142560 9.934012 1.572895 36 1 0 2.587619 8.896364 6.618275 37 1 0 1.651100 4.629205 9.985859 38 1 0 1.220015 5.374653 12.011951 39 1 0 0.576688 6.220009 14.215259 40 1 0 0.611391 10.235039 12.697903 41 1 0 1.257394 9.376963 10.471301 42 1 0 4.710496 8.546200 5.035050 43 1 0 5.017472 6.852215 5.486241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097548 0.000000 3 F 5.627315 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802503 4.447515 4.551040 0.965040 0.000000 6 N 6.820100 5.201083 5.442399 4.153633 4.669561 7 N 6.482607 5.219692 3.477655 4.011247 4.631930 8 N 5.300236 5.311404 3.620186 2.864829 3.618095 9 N 2.598499 7.661124 4.711920 4.189777 4.256063 10 N 9.320469 14.636237 11.544795 11.680800 11.610008 11 C 7.234265 5.127255 4.677163 4.576485 5.108325 12 C 5.566056 5.288923 4.853440 3.001310 3.659335 13 C 4.244609 5.769449 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407840 1.951935 15 C 4.525939 3.608988 2.354272 2.456200 2.518072 16 C 5.044407 2.343300 3.623751 2.777732 2.479681 17 C 6.334113 1.349196 4.078959 4.160386 3.810281 18 C 7.066168 2.369977 3.618087 5.045522 4.813179 19 C 6.731099 3.630053 2.369978 4.889199 4.850761 20 C 5.542341 4.055062 1.377705 3.755267 3.872343 21 C 2.802119 5.818186 2.842039 2.389656 2.695613 22 C 1.766696 6.674963 4.149599 2.851902 2.985375 23 C 1.676672 8.421568 6.558084 4.406595 4.362180 24 C 2.557422 8.563408 6.027480 4.878976 4.871112 25 C 3.983282 9.791735 7.034749 6.335241 6.302353 26 C 4.662695 10.858484 8.382769 7.271430 7.204827 27 C 6.038254 12.035522 9.398715 8.609341 8.534526 28 C 6.742911 12.248044 9.257795 9.101989 9.044016 29 C 6.300936 11.319603 8.061169 8.380898 8.351027 30 C 4.997655 10.063872 6.858329 7.001796 6.988536 31 C 8.164959 13.557417 10.503126 10.525013 10.459193 32 H 8.267717 5.377582 5.230337 5.589801 6.057715 33 H 5.022006 5.672089 5.466395 2.678216 3.331080 34 H 4.755607 2.554570 4.517278 2.435830 1.978158 35 H 8.062645 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103328 2.176103 3.367521 3.652130 37 H 2.407666 9.193583 7.622200 5.176936 5.088247 38 H 4.369171 10.884706 8.760429 7.109262 7.028634 39 H 6.719699 12.885055 10.419445 9.386714 9.295433 40 H 7.134816 11.680323 8.199578 9.014190 8.996269 41 H 4.954691 9.399912 5.924758 6.578886 6.597056 42 H 4.880715 6.212798 2.330436 3.293185 4.059507 43 H 3.899189 6.636991 3.885086 2.490560 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961774 6.874577 6.015461 0.000000 10 N 15.518760 14.279686 13.503660 7.582260 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781474 14.308887 13 C 3.585227 2.425917 1.439071 4.668411 12.091647 14 C 4.258275 3.350297 2.454870 3.766078 11.340365 15 C 4.259972 3.190856 2.854705 4.638493 12.036738 16 C 4.138706 3.715837 3.435680 5.582422 12.903689 17 C 4.758302 4.280018 4.388512 6.623827 13.701869 18 C 5.457831 4.463515 4.867102 6.864458 13.683716 19 C 5.530366 4.019481 4.467484 6.156773 12.909547 20 C 4.938458 3.329319 3.468719 5.041663 12.103385 21 C 5.697680 4.545095 3.747187 2.370522 9.902163 22 C 6.694362 5.791321 4.835842 1.340661 8.877948 23 C 8.450489 7.932160 6.804234 2.298064 7.752219 24 C 8.842346 7.968570 6.989953 1.332645 6.837375 25 C 10.262444 9.269794 8.351274 2.430962 5.370098 26 C 11.269241 10.438376 9.436145 3.704619 4.818498 27 C 12.583733 11.653977 10.700488 4.843757 3.498982 28 C 12.974712 11.826411 10.995218 5.043822 2.586985 29 C 12.117561 10.814564 10.085948 4.204693 3.500366 30 C 10.749770 9.497683 8.737526 2.823692 4.818168 31 C 14.377156 13.174346 12.375908 6.440304 1.158976 32 H 2.146073 2.093179 3.116517 8.865739 16.320040 33 H 2.146638 3.226606 2.126069 6.599998 14.041992 34 H 3.986620 4.119349 3.586010 5.788197 13.128235 35 H 6.246954 5.343552 5.862461 7.799062 14.376462 36 H 6.182182 4.674792 4.144178 2.545855 9.701792 37 H 9.183066 8.835874 7.652650 3.329590 7.685620 38 H 11.127272 10.504589 9.411486 4.059606 5.615660 39 H 13.387697 12.560106 11.556575 5.802917 3.480617 40 H 12.604441 11.153036 10.533915 4.841948 3.481945 41 H 10.143172 8.746767 8.094920 2.463339 5.634117 42 H 4.202122 2.490420 2.046795 4.746054 11.935388 43 H 4.000006 3.233961 2.078026 4.609268 11.868569 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249275 3.197754 1.546399 0.000000 15 C 3.984045 3.592354 2.540081 1.555157 0.000000 16 C 4.081722 3.709264 3.552288 2.553961 1.394116 17 C 4.485629 4.663094 4.678778 3.815436 2.384124 18 C 4.847799 5.426176 5.058393 4.340417 2.785649 19 C 4.741969 5.335279 4.410792 3.855618 2.433616 20 C 4.282415 4.464680 3.141439 2.575060 1.390604 21 C 5.592755 4.603355 2.497443 1.472522 2.425417 22 C 6.770790 5.501939 3.562969 2.556026 3.608962 23 C 8.786021 7.184753 5.606677 4.706807 5.825927 24 C 8.968065 7.606340 5.666946 4.772798 5.748171 25 C 10.324672 9.031851 6.987479 6.140734 7.022875 26 C 11.442096 10.006136 8.098175 7.267252 8.223390 27 C 12.700826 11.326673 9.333778 8.525222 9.418224 28 C 12.948108 11.755967 9.596197 8.809801 9.573116 29 C 11.978225 10.945865 8.685504 7.912894 8.569992 30 C 10.639238 9.576087 7.346310 6.542736 7.242263 31 C 14.317995 13.163546 10.968468 10.203217 10.926069 32 H 1.077335 3.125969 4.441443 5.199538 4.728757 33 H 3.142880 1.075933 2.840743 3.308824 3.995762 34 H 4.282108 3.495290 3.790393 2.785244 2.174722 35 H 5.598797 6.358746 6.126812 5.422442 3.867315 36 H 5.844245 5.198172 2.903765 2.187073 2.666865 37 H 9.624071 7.911684 6.513328 5.650286 6.786142 38 H 11.426908 9.846762 8.134410 7.308619 8.355198 39 H 13.573578 12.114438 10.208683 9.407721 10.344256 40 H 12.357055 11.479113 9.141006 8.408388 8.944439 41 H 9.923930 9.025083 6.717539 5.936740 6.512920 42 H 3.739528 3.331358 1.083224 2.176254 2.843718 43 H 4.119797 2.786502 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550701 4.677724 4.974498 4.273515 2.991214 22 C 4.497208 5.667523 6.084628 5.491584 4.283300 23 C 6.433442 7.632058 8.226972 7.791533 6.642429 24 C 6.547990 7.637592 8.002283 7.396740 6.291632 25 C 7.853328 8.855826 9.102851 8.433909 7.407381 26 C 8.964062 10.004492 10.345958 9.747400 8.710713 27 C 10.189024 11.167646 11.419632 10.775156 9.795614 28 C 10.430971 11.308460 11.391154 10.650536 9.754427 29 C 9.500123 10.312219 10.280147 9.467317 8.615189 30 C 8.177343 9.045248 9.079724 8.286942 7.365948 31 C 11.789933 12.620289 12.642741 11.881117 11.038009 32 H 4.729231 4.848761 5.041812 5.011855 4.815539 33 H 4.036452 5.143751 6.065117 6.030922 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948715 4.855135 4.842915 3.902198 2.688039 37 H 7.290108 8.496603 9.169820 8.804044 7.668148 38 H 8.999338 10.108049 10.586691 10.078840 8.998270 39 H 11.063549 12.066938 12.379514 11.778158 10.786643 40 H 9.919664 10.634341 10.463423 9.584565 8.825388 41 H 7.519224 8.317568 8.238584 7.371696 6.491846 42 H 4.060300 5.003694 5.087463 4.185640 2.943758 43 H 4.395974 5.619329 6.096597 5.470390 4.169479 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515219 2.218117 1.404084 0.000000 25 C 4.792430 3.598290 2.551851 1.467539 0.000000 26 C 6.004183 4.716137 3.012332 2.499826 1.397100 27 C 7.200495 5.971301 4.393825 3.765318 2.413226 28 C 7.394432 6.315386 5.204328 4.250430 2.783114 29 C 6.455590 5.537947 4.960783 3.745437 2.413816 30 C 5.092608 4.157581 3.789335 2.470634 1.398124 31 C 8.773062 7.727935 6.606961 5.678414 4.211122 32 H 6.503655 7.732524 9.807536 9.938760 11.272442 33 H 4.631632 5.287280 6.662887 7.261680 8.710593 34 H 3.879964 4.602658 6.243937 6.587553 7.955467 35 H 6.012227 7.084223 9.178117 8.922902 9.965447 36 H 1.080704 2.083065 4.441432 3.854082 4.912416 37 H 4.818310 3.473108 1.077488 2.232655 2.933938 38 H 6.183201 4.826875 2.704195 2.736411 2.159554 39 H 8.131419 6.855860 5.044654 4.638417 3.393148 40 H 6.937088 6.179305 5.903196 4.610612 3.394477 41 H 4.466050 3.771739 4.062185 2.659465 2.142663 42 H 2.683857 3.863079 6.046913 5.865854 7.061315 43 H 2.811377 3.521798 5.224720 5.426348 6.748060 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785012 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423542 13.663370 13.857824 12.841807 11.519262 33 H 9.571748 10.922378 11.468966 10.768538 9.397751 34 H 8.950836 10.230284 10.611991 9.794541 8.452746 35 H 11.205009 12.235125 12.155550 11.027889 9.879937 36 H 6.234443 7.305035 7.293898 6.206731 4.909731 37 H 2.874396 4.204699 5.250119 5.291922 4.306349 38 H 1.080104 2.124024 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139423 1.079656 42 H 8.256122 9.406250 9.520423 8.510171 7.224774 43 H 7.745644 8.999783 9.366550 8.566498 7.241146 31 32 33 34 35 31 C 0.000000 32 H 15.211904 0.000000 33 H 12.888577 4.154640 0.000000 34 H 11.997299 5.009410 3.572258 0.000000 35 H 13.365371 5.625237 7.019791 4.248423 0.000000 36 H 8.610298 6.655276 5.400994 4.512645 5.829790 37 H 6.580149 10.663072 7.284530 6.992188 10.106244 38 H 4.566831 12.441882 9.307503 8.857414 11.472500 39 H 2.665477 14.556793 11.644488 11.036641 13.196231 40 H 2.667042 13.167228 11.389154 10.313668 11.154590 41 H 4.582822 10.756399 8.957249 7.908369 9.025066 42 H 10.843718 4.579111 3.826537 4.525509 6.120841 43 H 10.742684 5.144391 2.779158 4.438953 7.172008 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585175 2.201494 0.000000 39 H 8.301861 4.644657 2.446030 0.000000 40 H 6.531418 6.313601 4.946141 4.292323 0.000000 41 H 4.104423 4.788723 4.288762 4.944385 2.472119 42 H 2.671296 7.015217 8.421361 10.333237 8.852918 43 H 3.371087 6.043244 7.693423 9.814071 9.103028 41 42 43 41 H 0.000000 42 H 6.493605 0.000000 43 H 6.735233 1.779717 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): 0.3356619 0.0584122 0.0556087 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 2821.9892673962 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 = 2821.9540772721 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= 0.000026 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3190 992. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2894 1244. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.32D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001193 -0.000000255 -0.000000591 2 9 -0.000001739 0.000002893 0.000000627 3 9 0.000001000 -0.000000043 0.000000362 4 8 -0.000001615 0.000000065 -0.000000591 5 1 -0.000001765 0.000000708 -0.000000367 6 7 -0.000002424 -0.000000429 -0.000001122 7 7 -0.000000830 -0.000000632 -0.000000611 8 7 -0.000001234 -0.000000798 -0.000000832 9 7 0.000000628 -0.000000287 0.000000117 10 7 0.000003634 -0.000000758 0.000001061 11 6 -0.000001615 -0.000000425 -0.000000807 12 6 -0.000002188 -0.000000650 -0.000001121 13 6 -0.000000641 -0.000000952 -0.000000665 14 6 -0.000000693 -0.000000096 -0.000000273 15 6 -0.000000508 0.000000811 0.000000132 16 6 -0.000001240 0.000001481 0.000000180 17 6 -0.000001034 0.000002173 0.000000586 18 6 -0.000000137 0.000002216 0.000000935 19 6 0.000000595 0.000001411 0.000000909 20 6 0.000000388 0.000000809 0.000000487 21 6 0.000000034 -0.000000173 -0.000000075 22 6 -0.000000105 -0.000000211 -0.000000153 23 6 -0.000000654 -0.000000372 -0.000000395 24 6 0.000000338 -0.000000382 -0.000000025 25 6 0.000001045 -0.000000467 0.000000191 26 6 0.000000776 -0.000000605 0.000000028 27 6 0.000001451 -0.000000678 0.000000244 28 6 0.000002386 -0.000000616 0.000000630 29 6 0.000002647 -0.000000485 0.000000804 30 6 0.000001979 -0.000000407 0.000000586 31 6 0.000003072 -0.000000697 0.000000865 32 1 -0.000001536 -0.000000279 -0.000000717 33 1 -0.000002637 -0.000000713 -0.000001333 34 1 -0.000001931 0.000001505 -0.000000067 35 1 -0.000000036 0.000002823 0.000001243 36 1 0.000000765 -0.000000198 0.000000202 37 1 -0.000001026 -0.000000433 -0.000000581 38 1 0.000000057 -0.000000658 -0.000000279 39 1 0.000001236 -0.000000790 0.000000123 40 1 0.000003384 -0.000000437 0.000001105 41 1 0.000002182 -0.000000298 0.000000702 42 1 0.000000073 -0.000001178 -0.000000501 43 1 -0.000000890 -0.000001491 -0.000001013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003634 RMS 0.000001160 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 0.000000011 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 DE= -2.27D-11 DEPred=-1.58D-12 R= 1.44D+01 Trust test= 1.44D+01 RLast= 5.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00089 0.00346 0.00512 0.00618 0.00961 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01973 0.02088 0.02119 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02326 0.02383 0.02478 0.02504 0.02517 Eigenvalues --- 0.02724 0.02939 0.03939 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07141 0.07338 Eigenvalues --- 0.07947 0.08365 0.09125 0.11870 0.12707 Eigenvalues --- 0.14211 0.15808 0.15870 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16099 Eigenvalues --- 0.16142 0.16756 0.20178 0.21427 0.22088 Eigenvalues --- 0.22718 0.23006 0.23188 0.23739 0.23818 Eigenvalues --- 0.24025 0.24399 0.24804 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33117 0.34248 0.34730 Eigenvalues --- 0.34949 0.35365 0.35519 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38014 0.40979 Eigenvalues --- 0.41089 0.41391 0.42084 0.42497 0.42970 Eigenvalues --- 0.44026 0.45216 0.45580 0.46210 0.46382 Eigenvalues --- 0.46631 0.47178 0.47474 0.47844 0.49753 Eigenvalues --- 0.50297 0.52079 0.52447 0.52611 0.53458 Eigenvalues --- 0.53977 0.54752 0.55082 0.57035 0.57640 Eigenvalues --- 0.60902 0.67164 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-3.07688891D-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= 8.93653451D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002876 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 3.33857 0.00000 0.00000 0.00000 0.00000 3.33857 R2 3.16845 0.00000 0.00000 0.00000 0.00000 3.16845 R3 2.54961 -0.00000 0.00000 0.00000 0.00000 2.54961 R4 2.60348 -0.00000 0.00000 -0.00000 -0.00000 2.60348 R5 1.82366 -0.00000 0.00000 0.00000 0.00000 1.82366 R6 2.66043 -0.00000 0.00000 0.00000 0.00000 2.66043 R7 2.56481 0.00000 0.00000 -0.00000 -0.00000 2.56481 R8 2.49036 -0.00000 0.00000 0.00000 0.00000 2.49036 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48893 0.00000 0.00000 0.00000 0.00000 2.48893 R11 2.53972 -0.00000 0.00000 -0.00000 -0.00000 2.53972 R12 2.71945 0.00000 0.00000 0.00000 0.00000 2.71945 R13 2.53348 0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.51833 0.00000 0.00000 -0.00000 -0.00000 2.51833 R15 2.19015 0.00000 0.00000 -0.00000 -0.00000 2.19015 R16 2.03587 0.00000 0.00000 0.00000 0.00000 2.03587 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92227 -0.00000 0.00000 0.00000 0.00000 2.92227 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05588 -0.00000 0.00000 0.00000 0.00000 2.05588 R21 2.93882 0.00000 0.00000 0.00000 0.00000 2.93882 R22 2.78266 -0.00000 0.00000 -0.00000 -0.00000 2.78266 R23 2.63450 0.00000 0.00000 -0.00000 -0.00000 2.63450 R24 2.62786 -0.00000 0.00000 -0.00000 -0.00000 2.62786 R25 2.61310 -0.00000 0.00000 0.00000 0.00000 2.61310 R26 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R27 2.63003 0.00000 0.00000 -0.00000 -0.00000 2.63003 R28 2.61775 -0.00000 0.00000 0.00000 0.00000 2.61775 R29 2.05252 0.00000 0.00000 0.00000 0.00000 2.05252 R30 2.58171 -0.00000 0.00000 -0.00000 -0.00000 2.58171 R31 2.60113 0.00000 0.00000 -0.00000 -0.00000 2.60113 R32 2.04223 0.00000 0.00000 -0.00000 -0.00000 2.04223 R33 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R34 2.03616 0.00000 0.00000 0.00000 0.00000 2.03616 R35 2.77325 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1.95723 0.00000 0.00000 -0.00000 -0.00000 1.95723 A9 2.01034 0.00000 0.00000 0.00000 0.00000 2.01034 A10 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A11 2.12192 0.00000 0.00000 -0.00000 -0.00000 2.12192 A12 1.92446 -0.00000 0.00000 -0.00000 -0.00000 1.92446 A13 2.21970 0.00000 0.00000 0.00000 0.00000 2.21970 A14 2.13902 0.00000 0.00000 -0.00000 -0.00000 2.13902 A15 1.92989 -0.00000 0.00000 0.00000 0.00000 1.92989 A16 1.87877 0.00000 0.00000 -0.00000 -0.00000 1.87877 A17 1.91740 -0.00000 0.00000 0.00000 0.00000 1.91740 A18 1.92798 0.00000 0.00000 -0.00000 -0.00000 1.92798 A19 1.88826 -0.00000 0.00000 0.00000 0.00000 1.88826 A20 1.92181 0.00000 0.00000 0.00000 0.00000 1.92181 A21 1.83125 -0.00000 0.00000 0.00000 0.00000 1.83125 A22 1.95281 0.00000 0.00000 0.00000 0.00000 1.95281 A23 1.95658 0.00000 0.00000 -0.00000 -0.00000 1.95658 A24 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A25 1.94803 -0.00000 0.00000 -0.00000 -0.00000 1.94803 A26 1.85764 0.00000 0.00000 0.00000 0.00000 1.85764 A27 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A28 2.12566 -0.00000 0.00000 -0.00000 -0.00000 2.12566 A29 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 A30 2.06487 -0.00000 0.00000 0.00000 0.00000 2.06487 A31 2.13967 0.00000 0.00000 -0.00000 -0.00000 2.13967 A32 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A33 2.06157 0.00000 0.00000 0.00000 0.00000 2.06157 A34 2.08879 0.00000 0.00000 0.00000 0.00000 2.08879 A35 2.13195 -0.00000 0.00000 -0.00000 -0.00000 2.13195 A36 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A37 2.05453 0.00000 0.00000 0.00000 0.00000 2.05453 A38 2.14004 0.00000 0.00000 0.00000 0.00000 2.14004 A39 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 A40 2.03362 0.00000 0.00000 0.00000 0.00000 2.03362 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.16342 -0.00000 0.00000 -0.00000 -0.00000 2.16342 A43 2.22609 -0.00000 0.00000 0.00000 0.00000 2.22609 A44 2.04278 -0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01429 0.00000 0.00000 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2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A65 2.09150 -0.00000 0.00000 -0.00000 -0.00000 2.09150 A66 2.09262 0.00000 0.00000 -0.00000 -0.00000 2.09262 A67 2.08761 -0.00000 0.00000 -0.00000 -0.00000 2.08761 A68 2.09416 0.00000 0.00000 0.00000 0.00000 2.09416 A69 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A70 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A71 2.07958 0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A73 3.14200 -0.00000 0.00000 0.00000 0.00000 3.14200 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00594 -0.00000 0.00000 -0.00000 -0.00000 -0.00594 D2 3.08046 -0.00000 0.00000 -0.00000 -0.00000 3.08046 D3 0.00231 0.00000 0.00000 -0.00000 -0.00000 0.00231 D4 3.13793 0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.84931 0.00000 0.00000 0.00000 0.00000 -2.84931 D6 -0.76889 -0.00000 0.00000 -0.00000 -0.00000 -0.76889 D7 1.31659 0.00000 0.00000 0.00000 0.00000 1.31659 D8 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D9 3.13666 -0.00000 0.00000 -0.00000 -0.00000 3.13666 D10 -0.01124 -0.00000 0.00000 -0.00000 -0.00000 -0.01124 D11 3.13337 -0.00000 0.00000 -0.00000 -0.00000 3.13337 D12 -0.01275 0.00000 0.00000 0.00000 0.00000 -0.01275 D13 -3.04142 0.00000 0.00000 -0.00000 -0.00000 -3.04142 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00595 D15 -3.12773 0.00000 0.00000 0.00000 0.00000 -3.12773 D16 0.01589 0.00000 0.00000 0.00000 0.00000 0.01589 D17 -3.12856 0.00000 0.00000 0.00000 0.00000 -3.12856 D18 3.03232 0.00000 0.00000 0.00000 0.00000 3.03233 D19 -0.11212 0.00000 0.00000 0.00000 0.00000 -0.11212 D20 1.76021 0.00000 0.00000 0.00000 0.00000 1.76021 D21 -0.34729 0.00000 0.00000 0.00000 0.00000 -0.34729 D22 -2.43999 0.00000 0.00000 0.00000 0.00000 -2.43999 D23 -1.24429 0.00000 0.00000 0.00000 0.00000 -1.24429 D24 2.93140 0.00000 0.00000 0.00000 0.00000 2.93140 D25 0.83869 -0.00000 0.00000 0.00000 0.00000 0.83869 D26 0.00804 0.00000 0.00000 0.00000 0.00000 0.00804 D27 -3.08098 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0.10710 0.00000 0.00000 0.00000 0.00000 0.10710 D46 -3.02571 0.00000 0.00000 0.00000 0.00000 -3.02570 D47 -1.94156 0.00000 0.00000 0.00000 0.00000 -1.94156 D48 1.20882 0.00000 0.00000 0.00000 0.00000 1.20882 D49 2.24751 0.00000 0.00000 0.00000 0.00000 2.24751 D50 -0.88530 0.00000 0.00000 0.00000 0.00000 -0.88530 D51 -3.08673 0.00000 0.00000 0.00000 0.00000 -3.08673 D52 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D53 -0.02846 0.00000 0.00000 -0.00000 -0.00000 -0.02846 D54 3.05321 -0.00000 0.00000 -0.00000 -0.00000 3.05321 D55 0.03888 -0.00000 0.00000 -0.00000 -0.00000 0.03888 D56 3.13427 -0.00000 0.00000 -0.00000 -0.00000 3.13427 D57 -3.01772 -0.00000 0.00000 -0.00000 -0.00000 -3.01772 D58 0.07767 -0.00000 0.00000 -0.00000 -0.00000 0.07767 D59 3.13592 -0.00000 0.00000 -0.00000 -0.00000 3.13592 D60 -0.05089 0.00000 0.00000 0.00000 0.00000 -0.05089 D61 0.05206 0.00000 0.00000 0.00000 0.00000 0.05206 D62 -3.13475 0.00000 0.00000 0.00000 0.00000 -3.13475 D63 -3.10158 0.00000 0.00000 0.00000 0.00000 -3.10158 D64 0.08206 0.00000 0.00000 -0.00000 -0.00000 0.08206 D65 0.08592 -0.00000 0.00000 -0.00000 -0.00000 0.08592 D66 -3.01363 -0.00000 0.00000 -0.00000 -0.00000 -3.01363 D67 -0.03782 0.00000 0.00000 0.00000 0.00000 -0.03782 D68 3.05958 0.00000 0.00000 0.00000 0.00000 3.05958 D69 3.05048 -0.00000 0.00000 0.00000 0.00000 3.05048 D70 -0.04363 -0.00000 0.00000 0.00000 0.00000 -0.04363 D71 0.08518 0.00000 0.00000 -0.00000 -0.00000 0.08518 D72 -3.11610 -0.00000 0.00000 -0.00000 -0.00000 -3.11610 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01683 0.00000 0.00000 -0.00000 -0.00000 0.01683 D75 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00174 D76 3.13365 0.00000 0.00000 -0.00000 -0.00000 3.13365 D77 -3.13333 -0.00000 0.00000 0.00000 0.00000 -3.13333 D78 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D79 -3.08876 0.00000 0.00000 0.00005 0.00005 -3.08871 D80 0.05389 0.00000 0.00000 0.00004 0.00004 0.05393 D81 0.06307 0.00000 0.00000 0.00005 0.00005 0.06312 D82 -3.07747 0.00000 0.00000 0.00005 0.00005 -3.07742 D83 -3.13849 -0.00000 0.00000 -0.00000 -0.00000 -3.13849 D84 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D85 0.00205 -0.00000 0.00000 0.00000 0.00000 0.00205 D86 -3.13503 0.00000 0.00000 0.00000 0.00000 -3.13503 D87 3.13865 -0.00000 0.00000 0.00000 0.00000 3.13865 D88 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D89 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D90 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D91 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D94 -0.00379 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D97 3.13939 -0.00000 0.00000 -0.00000 -0.00000 3.13939 D98 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D106 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-4.290015D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232980 5.345030 7.761930 2 9 0 -0.190504 7.364965 1.404113 3 9 0 2.984925 10.101590 4.850509 4 8 0 2.750447 5.900376 5.089307 5 1 0 1.807508 5.708606 5.015874 6 7 0 4.881589 6.221702 1.538582 7 7 0 4.823728 8.230823 2.567279 8 7 0 4.701906 7.230221 3.467406 9 7 0 1.897487 7.717779 8.766771 10 7 0 -0.126116 9.166918 15.928873 11 6 0 4.932430 7.573714 1.431014 12 6 0 4.726896 6.044475 2.835257 13 6 0 4.432865 7.515262 4.852070 14 6 0 2.936208 7.293471 5.171724 15 6 0 2.054724 8.057733 4.143422 16 6 0 1.276309 7.346438 3.231454 17 6 0 0.556283 8.057452 2.289043 18 6 0 0.540333 9.448894 2.264292 19 6 0 1.343767 10.158568 3.141663 20 6 0 2.091775 9.443502 4.033641 21 6 0 2.580964 7.822246 6.499323 22 6 0 2.227446 7.106036 7.620355 23 6 0 1.797223 5.503446 9.373218 24 6 0 1.660097 6.849270 9.749258 25 6 0 1.279788 7.324117 11.084756 26 6 0 1.086477 6.437882 12.147351 27 6 0 0.724808 6.907749 13.396096 28 6 0 0.552450 8.280025 13.595322 29 6 0 0.745399 9.175291 12.538747 30 6 0 1.106500 8.695443 11.294964 31 6 0 0.178049 8.769362 14.883570 32 1 0 5.059817 8.087027 0.492433 33 1 0 4.632980 5.108146 3.356889 34 1 0 1.257845 6.267792 3.199754 35 1 0 -0.142539 9.934034 1.572886 36 1 0 2.587619 8.896363 6.618275 37 1 0 1.651077 4.629206 9.985856 38 1 0 1.220106 5.374660 12.011972 39 1 0 0.576782 6.220014 14.215283 40 1 0 0.611307 10.235030 12.697886 41 1 0 1.257305 9.376956 10.471281 42 1 0 4.710497 8.546189 5.035054 43 1 0 5.017463 6.852202 5.486246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097553 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802506 4.447515 4.551040 0.965040 0.000000 6 N 6.820098 5.201082 5.442401 4.153633 4.669561 7 N 6.482606 5.219692 3.477658 4.011248 4.631931 8 N 5.300234 5.311403 3.620188 2.864829 3.618094 9 N 2.598499 7.661130 4.711920 4.189777 4.256066 10 N 9.320468 14.636250 11.544797 11.680800 11.610011 11 C 7.234264 5.127256 4.677166 4.576486 5.108326 12 C 5.566053 5.288921 4.853441 3.001309 3.659334 13 C 4.244607 5.769448 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407840 1.951935 15 C 4.525940 3.608988 2.354272 2.456200 2.518072 16 C 5.044410 2.343300 3.623751 2.777733 2.479682 17 C 6.334117 1.349196 4.078959 4.160386 3.810282 18 C 7.066172 2.369977 3.618088 5.045523 4.813179 19 C 6.731101 3.630053 2.369978 4.889199 4.850761 20 C 5.542343 4.055062 1.377704 3.755267 3.872343 21 C 2.802119 5.818187 2.842038 2.389656 2.695613 22 C 1.766696 6.674967 4.149599 2.851902 2.985377 23 C 1.676672 8.421576 6.558084 4.406595 4.362183 24 C 2.557422 8.563417 6.027479 4.878976 4.871115 25 C 3.983282 9.791745 7.034749 6.335241 6.302356 26 C 4.662694 10.858514 8.382766 7.271430 7.204838 27 C 6.038253 12.035552 9.398714 8.609342 8.534536 28 C 6.742910 12.248056 9.257796 9.101989 9.044019 29 C 6.300935 11.319597 8.061173 8.380897 8.351023 30 C 4.997655 10.063862 6.858333 7.001795 6.988531 31 C 8.164958 13.557430 10.503128 10.525013 10.459196 32 H 8.267717 5.377583 5.230341 5.589802 6.057716 33 H 5.022002 5.672087 5.466395 2.678214 3.331078 34 H 4.755611 2.554570 4.517278 2.435830 1.978159 35 H 8.062649 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103329 2.176102 3.367520 3.652130 37 H 2.407667 9.193590 7.622200 5.176937 5.088250 38 H 4.369170 10.884751 8.760423 7.109262 7.028652 39 H 6.719698 12.885096 10.419442 9.386715 9.295447 40 H 7.134815 11.680302 8.199585 9.014190 8.996261 41 H 4.954690 9.399882 5.924765 6.578885 6.597043 42 H 4.880714 6.212796 2.330436 3.293185 4.059507 43 H 3.899186 6.636991 3.885086 2.490561 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961773 6.874577 6.015459 0.000000 10 N 15.518759 14.279686 13.503657 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781472 14.308884 13 C 3.585227 2.425917 1.439071 4.668409 12.091643 14 C 4.258276 3.350298 2.454870 3.766078 11.340366 15 C 4.259972 3.190857 2.854705 4.638496 12.036744 16 C 4.138706 3.715838 3.435679 5.582427 12.903697 17 C 4.758302 4.280019 4.388511 6.623833 13.701881 18 C 5.457832 4.463516 4.867101 6.864463 13.683729 19 C 5.530367 4.019483 4.467484 6.156776 12.909557 20 C 4.938459 3.329321 3.468720 5.041666 12.103392 21 C 5.697680 4.545096 3.747187 2.370522 9.902163 22 C 6.694361 5.791321 4.835841 1.340661 8.877948 23 C 8.450487 7.932158 6.804231 2.298064 7.752217 24 C 8.842344 7.968568 6.989950 1.332645 6.837374 25 C 10.262442 9.269792 8.351271 2.430962 5.370098 26 C 11.269232 10.438366 9.436132 3.704618 4.818498 27 C 12.583725 11.653968 10.700476 4.843757 3.498982 28 C 12.974710 11.826410 10.995215 5.043823 2.586985 29 C 12.117565 10.814572 10.085955 4.204694 3.500366 30 C 10.749775 9.497692 8.737533 2.823694 4.818168 31 C 14.377154 13.174346 12.375906 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865740 16.320041 33 H 2.146638 3.226606 2.126069 6.599995 14.041987 34 H 3.986619 4.119349 3.586009 5.788202 13.128242 35 H 6.246955 5.343552 5.862461 7.799068 14.376477 36 H 6.182183 4.674794 4.144178 2.545855 9.701793 37 H 9.183065 8.835873 7.652649 3.329590 7.685616 38 H 11.127256 10.504570 9.411464 4.059603 5.615660 39 H 13.387685 12.560092 11.556558 5.802916 3.480617 40 H 12.604450 11.153050 10.533928 4.841950 3.481944 41 H 10.143183 8.746785 8.094938 2.463343 5.634117 42 H 4.202122 2.490420 2.046795 4.746051 11.935385 43 H 4.000006 3.233960 2.078026 4.609264 11.868562 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249276 3.197754 1.546399 0.000000 15 C 3.984046 3.592354 2.540080 1.555157 0.000000 16 C 4.081723 3.709263 3.552287 2.553961 1.394116 17 C 4.485630 4.663093 4.678778 3.815436 2.384124 18 C 4.847800 5.426175 5.058392 4.340417 2.785649 19 C 4.741971 5.335279 4.410792 3.855618 2.433616 20 C 4.282417 4.464681 3.141439 2.575060 1.390604 21 C 5.592756 4.603354 2.497442 1.472522 2.425417 22 C 6.770790 5.501938 3.562968 2.556026 3.608964 23 C 8.786020 7.184750 5.606674 4.706807 5.825929 24 C 8.968064 7.606337 5.666943 4.772798 5.748174 25 C 10.324671 9.031847 6.987475 6.140734 7.022879 26 C 11.442087 10.006124 8.098160 7.267250 8.223399 27 C 12.700819 11.326662 9.333764 8.525220 9.418233 28 C 12.948108 11.755963 9.596194 8.809801 9.573121 29 C 11.978231 10.945869 8.685511 7.912896 8.569991 30 C 10.639245 9.576092 7.346320 6.542738 7.242261 31 C 14.317995 13.163543 10.968465 10.203218 10.926074 32 H 1.077335 3.125969 4.441443 5.199539 4.728759 33 H 3.142880 1.075933 2.840743 3.308823 3.995761 34 H 4.282108 3.495289 3.790393 2.785244 2.174722 35 H 5.598798 6.358745 6.126812 5.422442 3.867315 36 H 5.844247 5.198172 2.903765 2.187073 2.666865 37 H 9.624070 7.911682 6.513326 5.650287 6.786145 38 H 11.426892 9.846742 8.134383 7.308614 8.355210 39 H 13.573566 12.114423 10.208663 9.407718 10.344269 40 H 12.357067 11.479123 9.141021 8.408392 8.944435 41 H 9.923944 9.025096 6.717560 5.936744 6.512912 42 H 3.739528 3.331358 1.083224 2.176254 2.843717 43 H 4.119797 2.786503 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550702 4.677725 4.974499 4.273515 2.991215 22 C 4.497211 5.667527 6.084632 5.491586 4.283302 23 C 6.433447 7.632065 8.226978 7.791537 6.642431 24 C 6.547995 7.637599 8.002289 7.396745 6.291635 25 C 7.853335 8.855835 9.102860 8.433916 7.407384 26 C 8.964080 10.004516 10.345981 9.747416 8.710722 27 C 10.189041 11.167670 11.419655 10.775172 9.795622 28 C 10.430979 11.308470 11.391165 10.650544 9.754432 29 C 9.500120 10.312214 10.280143 9.467316 8.615190 30 C 8.177337 9.045240 9.079717 8.286938 7.365947 31 C 11.789940 12.620301 12.642753 11.881127 11.038015 32 H 4.729232 4.848762 5.041815 5.011858 4.815542 33 H 4.036450 5.143750 6.065115 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948716 4.855136 4.842916 3.902199 2.688039 37 H 7.290113 8.496609 9.169825 8.804048 7.668150 38 H 8.999364 10.108084 10.586724 10.078861 8.998280 39 H 11.063573 12.066971 12.379546 11.778180 10.786654 40 H 9.919653 10.634325 10.463409 9.584557 8.825386 41 H 7.519206 8.317544 8.238561 7.371682 6.491839 42 H 4.060299 5.003692 5.087462 4.185638 2.943757 43 H 4.395974 5.619329 6.096596 5.470390 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792431 3.598290 2.551851 1.467538 0.000000 26 C 6.004180 4.716136 3.012332 2.499826 1.397100 27 C 7.200494 5.971301 4.393824 3.765317 2.413226 28 C 7.394433 6.315386 5.204326 4.250429 2.783114 29 C 6.455593 5.537948 4.960781 3.745437 2.413816 30 C 5.092611 4.157582 3.789333 2.470633 1.398124 31 C 8.773063 7.727935 6.606959 5.678413 4.211122 32 H 6.503656 7.732524 9.807535 9.938760 11.272442 33 H 4.631631 5.287277 6.662882 7.261675 8.710589 34 H 3.879965 4.602661 6.243942 6.587558 7.955474 35 H 6.012229 7.084227 9.178124 8.922910 9.965458 36 H 1.080704 2.083065 4.441432 3.854081 4.912416 37 H 4.818310 3.473108 1.077488 2.232654 2.933936 38 H 6.183196 4.826872 2.704195 2.736410 2.159553 39 H 8.131416 6.855859 5.044654 4.638417 3.393148 40 H 6.937093 6.179307 5.903194 4.610612 3.394477 41 H 4.466055 3.771742 4.062183 2.659465 2.142663 42 H 2.683857 3.863077 6.046910 5.865850 7.061311 43 H 2.811376 3.521795 5.224714 5.426342 6.748053 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423535 13.663364 13.857824 12.841814 11.519269 33 H 9.571735 10.922365 11.468960 10.768541 9.397755 34 H 8.950854 10.230302 10.611998 9.794536 8.452740 35 H 11.205037 12.235154 12.155563 11.027884 9.879929 36 H 6.234440 7.305034 7.293899 6.206736 4.909735 37 H 2.874395 4.204697 5.250115 5.291918 4.306345 38 H 1.080104 2.124025 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256104 9.406234 9.520419 8.510181 7.224787 43 H 7.745620 8.999761 9.366543 8.566507 7.241158 31 32 33 34 35 31 C 0.000000 32 H 15.211905 0.000000 33 H 12.888572 4.154640 0.000000 34 H 11.997307 5.009410 3.572255 0.000000 35 H 13.365386 5.625239 7.019789 4.248423 0.000000 36 H 8.610300 6.655278 5.400993 4.512645 5.829791 37 H 6.580145 10.663072 7.284527 6.992194 10.106251 38 H 4.566832 12.441868 9.307481 8.857443 11.472541 39 H 2.665477 14.556783 11.644471 11.036666 13.196270 40 H 2.667042 13.167240 11.389162 10.313656 11.154573 41 H 4.582822 10.756413 8.957259 7.908350 9.025039 42 H 10.843715 4.579111 3.826537 4.525508 6.120840 43 H 10.742677 5.144391 2.779159 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585169 2.201496 0.000000 39 H 8.301857 4.644656 2.446031 0.000000 40 H 6.531424 6.313596 4.946141 4.292323 0.000000 41 H 4.104432 4.788719 4.288762 4.944385 2.472119 42 H 2.671296 7.015215 8.421331 10.333213 8.852939 43 H 3.371086 6.043240 7.693383 9.814040 9.103047 41 42 43 41 H 0.000000 42 H 6.493633 0.000000 43 H 6.735261 1.779717 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): 0.3356621 0.0584122 0.0556087 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 2821.9891161365 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 = 2821.9539260141 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= -0.000043 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3024. Iteration 1 A*A^-1 deviation from orthogonality is 3.39D-15 for 1689 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3024. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2809 1274. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.46D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001222 -0.000000266 -0.000000570 2 9 -0.000001743 0.000002887 0.000000625 3 9 0.000001045 -0.000000005 0.000000399 4 8 -0.000001631 0.000000079 -0.000000590 5 1 -0.000001760 0.000000693 -0.000000358 6 7 -0.000002469 -0.000000421 -0.000001129 7 7 -0.000000863 -0.000000649 -0.000000617 8 7 -0.000001228 -0.000000775 -0.000000810 9 7 0.000000609 -0.000000299 0.000000115 10 7 0.000003634 -0.000000761 0.000001052 11 6 -0.000001567 -0.000000433 -0.000000805 12 6 -0.000002165 -0.000000646 -0.000001140 13 6 -0.000000643 -0.000000958 -0.000000686 14 6 -0.000000696 -0.000000049 -0.000000323 15 6 -0.000000490 0.000000725 0.000000159 16 6 -0.000001204 0.000001493 0.000000214 17 6 -0.000001042 0.000002184 0.000000578 18 6 -0.000000153 0.000002195 0.000000924 19 6 0.000000561 0.000001530 0.000000858 20 6 0.000000352 0.000000716 0.000000489 21 6 0.000000031 -0.000000158 -0.000000042 22 6 -0.000000106 -0.000000222 -0.000000124 23 6 -0.000000606 -0.000000370 -0.000000427 24 6 0.000000354 -0.000000373 -0.000000053 25 6 0.000001030 -0.000000469 0.000000185 26 6 0.000000773 -0.000000603 0.000000018 27 6 0.000001429 -0.000000698 0.000000247 28 6 0.000002383 -0.000000617 0.000000646 29 6 0.000002671 -0.000000472 0.000000795 30 6 0.000001991 -0.000000408 0.000000578 31 6 0.000003074 -0.000000694 0.000000882 32 1 -0.000001540 -0.000000279 -0.000000714 33 1 -0.000002631 -0.000000713 -0.000001331 34 1 -0.000001928 0.000001507 -0.000000064 35 1 -0.000000026 0.000002814 0.000001255 36 1 0.000000755 -0.000000207 0.000000199 37 1 -0.000001019 -0.000000430 -0.000000599 38 1 0.000000034 -0.000000651 -0.000000269 39 1 0.000001228 -0.000000789 0.000000118 40 1 0.000003393 -0.000000431 0.000001109 41 1 0.000002195 -0.000000299 0.000000713 42 1 0.000000078 -0.000001186 -0.000000500 43 1 -0.000000890 -0.000001494 -0.000001007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003634 RMS 0.000001160 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 0.000000011 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= -6.37D-12 DEPred=-4.29D-12 R= 1.48D+00 Trust test= 1.48D+00 RLast= 9.42D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00089 0.00346 0.00512 0.00618 0.00961 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01973 0.02088 0.02119 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02326 0.02383 0.02478 0.02504 0.02517 Eigenvalues --- 0.02724 0.02939 0.03939 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07141 0.07338 Eigenvalues --- 0.07947 0.08365 0.09125 0.11870 0.12707 Eigenvalues --- 0.14211 0.15808 0.15870 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16099 Eigenvalues --- 0.16142 0.16756 0.20178 0.21427 0.22088 Eigenvalues --- 0.22718 0.23006 0.23188 0.23739 0.23818 Eigenvalues --- 0.24025 0.24399 0.24804 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33117 0.34248 0.34730 Eigenvalues --- 0.34949 0.35365 0.35519 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38014 0.40979 Eigenvalues --- 0.41089 0.41391 0.42084 0.42497 0.42970 Eigenvalues --- 0.44026 0.45216 0.45580 0.46210 0.46382 Eigenvalues --- 0.46631 0.47178 0.47474 0.47844 0.49753 Eigenvalues --- 0.50297 0.52079 0.52447 0.52611 0.53458 Eigenvalues --- 0.53977 0.54752 0.55082 0.57035 0.57640 Eigenvalues --- 0.60902 0.67164 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-2.88392283D-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= 8.93653451D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002745 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 3.33857 -0.00000 0.00000 -0.00000 -0.00000 3.33857 R2 3.16845 -0.00000 0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 0.00000 0.00000 -0.00000 -0.00000 2.54961 R4 2.60348 0.00000 0.00000 0.00000 0.00000 2.60348 R5 1.82366 -0.00000 0.00000 -0.00000 -0.00000 1.82366 R6 2.66043 0.00000 0.00000 -0.00000 -0.00000 2.66043 R7 2.56481 -0.00000 0.00000 0.00000 0.00000 2.56481 R8 2.49036 -0.00000 0.00000 -0.00000 -0.00000 2.49036 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48893 -0.00000 0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 0.00000 0.00000 0.00000 0.00000 2.53972 R12 2.71945 0.00000 0.00000 -0.00000 -0.00000 2.71945 R13 2.53348 -0.00000 0.00000 -0.00000 -0.00000 2.53348 R14 2.51833 -0.00000 0.00000 0.00000 0.00000 2.51833 R15 2.19015 -0.00000 0.00000 0.00000 0.00000 2.19015 R16 2.03587 -0.00000 0.00000 -0.00000 -0.00000 2.03587 R17 2.03322 -0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92227 0.00000 0.00000 -0.00000 -0.00000 2.92227 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05588 0.00000 0.00000 -0.00000 -0.00000 2.05588 R21 2.93882 -0.00000 0.00000 -0.00000 -0.00000 2.93882 R22 2.78266 0.00000 0.00000 0.00000 0.00000 2.78266 R23 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R24 2.62786 0.00000 0.00000 0.00000 0.00000 2.62786 R25 2.61310 0.00000 0.00000 -0.00000 -0.00000 2.61310 R26 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R27 2.63003 0.00000 0.00000 0.00000 0.00000 2.63003 R28 2.61775 0.00000 0.00000 0.00000 0.00000 2.61775 R29 2.05252 -0.00000 0.00000 -0.00000 -0.00000 2.05252 R30 2.58171 0.00000 0.00000 0.00000 0.00000 2.58171 R31 2.60113 -0.00000 0.00000 0.00000 0.00000 2.60113 R32 2.04223 -0.00000 0.00000 -0.00000 -0.00000 2.04223 R33 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R34 2.03616 -0.00000 0.00000 -0.00000 -0.00000 2.03616 R35 2.77325 0.00000 0.00000 0.00000 0.00000 2.77325 R36 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R37 2.64207 0.00000 0.00000 0.00000 0.00000 2.64207 R38 2.61230 0.00000 0.00000 -0.00000 -0.00000 2.61230 R39 2.04110 -0.00000 0.00000 -0.00000 -0.00000 2.04110 R40 2.64058 0.00000 0.00000 -0.00000 -0.00000 2.64058 R41 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R42 2.64229 0.00000 0.00000 0.00000 0.00000 2.64229 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61004 0.00000 0.00000 -0.00000 -0.00000 2.61004 R45 2.04086 0.00000 0.00000 -0.00000 -0.00000 2.04086 R46 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 A1 1.55281 -0.00000 0.00000 0.00000 0.00000 1.55281 A2 1.90712 0.00000 0.00000 0.00000 0.00000 1.90712 A3 1.78887 -0.00000 0.00000 -0.00000 -0.00000 1.78887 A4 1.78510 0.00000 0.00000 0.00000 0.00000 1.78510 A5 1.91589 -0.00000 0.00000 -0.00000 -0.00000 1.91589 A6 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A7 2.25339 0.00000 0.00000 0.00000 0.00000 2.25339 A8 1.95723 -0.00000 0.00000 0.00000 0.00000 1.95723 A9 2.01034 -0.00000 0.00000 -0.00000 -0.00000 2.01034 A10 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 -0.00000 0.00000 -0.00000 -0.00000 2.12192 A12 1.92446 0.00000 0.00000 0.00000 0.00000 1.92446 A13 2.21970 -0.00000 0.00000 -0.00000 -0.00000 2.21970 A14 2.13902 -0.00000 0.00000 -0.00000 -0.00000 2.13902 A15 1.92989 0.00000 0.00000 -0.00000 -0.00000 1.92989 A16 1.87877 -0.00000 0.00000 0.00000 0.00000 1.87877 A17 1.91740 0.00000 0.00000 0.00000 0.00000 1.91740 A18 1.92798 -0.00000 0.00000 0.00000 0.00000 1.92798 A19 1.88826 -0.00000 0.00000 -0.00000 -0.00000 1.88826 A20 1.92181 -0.00000 0.00000 -0.00000 -0.00000 1.92181 A21 1.83125 0.00000 0.00000 -0.00000 -0.00000 1.83125 A22 1.95281 -0.00000 0.00000 -0.00000 -0.00000 1.95281 A23 1.95658 -0.00000 0.00000 0.00000 0.00000 1.95658 A24 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A25 1.94803 0.00000 0.00000 0.00000 0.00000 1.94803 A26 1.85764 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2.04278 A45 2.01429 0.00000 0.00000 0.00000 0.00000 2.01429 A46 1.96825 0.00000 0.00000 -0.00000 -0.00000 1.96825 A47 2.19335 0.00000 0.00000 0.00000 0.00000 2.19335 A48 2.12024 -0.00000 0.00000 0.00000 0.00000 2.12024 A49 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A50 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10017 A51 2.22961 0.00000 0.00000 0.00000 0.00000 2.22961 A52 1.99306 -0.00000 0.00000 -0.00000 -0.00000 1.99306 A53 2.10157 -0.00000 0.00000 -0.00000 -0.00000 2.10157 A54 2.18851 0.00000 0.00000 0.00000 0.00000 2.18851 A55 2.12087 0.00000 0.00000 0.00000 0.00000 2.12087 A56 2.07865 -0.00000 0.00000 -0.00000 -0.00000 2.07865 A57 2.08366 -0.00000 0.00000 -0.00000 -0.00000 2.08366 A58 2.10324 0.00000 0.00000 0.00000 0.00000 2.10324 A59 2.10828 0.00000 0.00000 0.00000 0.00000 2.10828 A60 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07165 A61 2.08848 0.00000 0.00000 0.00000 0.00000 2.08848 A62 2.09983 0.00000 0.00000 -0.00000 -0.00000 2.09983 A63 2.09488 -0.00000 0.00000 0.00000 0.00000 2.09488 A64 2.09907 -0.00000 0.00000 -0.00000 -0.00000 2.09907 A65 2.09150 0.00000 0.00000 0.00000 0.00000 2.09150 A66 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A67 2.08761 -0.00000 0.00000 0.00000 0.00000 2.08761 A68 2.09416 0.00000 0.00000 -0.00000 -0.00000 2.09416 A69 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A70 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A71 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A73 3.14200 0.00000 0.00000 -0.00000 -0.00000 3.14200 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00594 0.00000 0.00000 0.00000 0.00000 -0.00594 D2 3.08046 0.00000 0.00000 0.00000 0.00000 3.08046 D3 0.00231 -0.00000 0.00000 0.00000 0.00000 0.00231 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13793 D5 -2.84931 -0.00000 0.00000 -0.00000 -0.00000 -2.84931 D6 -0.76889 0.00000 0.00000 -0.00000 -0.00000 -0.76889 D7 1.31659 -0.00000 0.00000 -0.00000 -0.00000 1.31659 D8 0.00314 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0.00000 -0.00000 -0.00000 0.00804 D27 -3.08098 -0.00000 0.00000 -0.00000 -0.00000 -3.08098 D28 -0.00635 0.00000 0.00000 0.00000 0.00000 -0.00634 D29 -3.13879 0.00000 0.00000 -0.00000 -0.00000 -3.13879 D30 1.21141 0.00000 0.00000 0.00000 0.00000 1.21141 D31 -0.89141 0.00000 0.00000 0.00000 0.00000 -0.89141 D32 -2.94889 0.00000 0.00000 0.00000 0.00000 -2.94889 D33 -2.99383 -0.00000 0.00000 0.00000 0.00000 -2.99383 D34 1.18653 0.00000 0.00000 0.00000 0.00000 1.18653 D35 -0.87095 -0.00000 0.00000 0.00000 0.00000 -0.87095 D36 -0.88908 -0.00000 0.00000 0.00000 0.00000 -0.88908 D37 -2.99190 0.00000 0.00000 0.00000 0.00000 -2.99190 D38 1.23380 -0.00000 0.00000 0.00000 0.00000 1.23380 D39 -0.06905 -0.00000 0.00000 0.00000 0.00000 -0.06905 D40 -3.12420 -0.00000 0.00000 0.00000 0.00000 -3.12420 D41 1.95869 -0.00000 0.00000 0.00000 0.00000 1.95869 D42 -1.09646 -0.00000 0.00000 0.00000 0.00000 -1.09646 D43 -2.21183 0.00000 0.00000 0.00000 0.00000 -2.21183 D44 1.01621 0.00000 0.00000 0.00000 0.00000 1.01622 D45 0.10710 -0.00000 0.00000 -0.00000 -0.00000 0.10710 D46 -3.02570 -0.00000 0.00000 -0.00000 -0.00000 -3.02571 D47 -1.94156 -0.00000 0.00000 -0.00000 -0.00000 -1.94156 D48 1.20882 -0.00000 0.00000 -0.00000 -0.00000 1.20882 D49 2.24751 -0.00000 0.00000 -0.00000 -0.00000 2.24751 D50 -0.88530 -0.00000 0.00000 -0.00000 -0.00000 -0.88530 D51 -3.08673 -0.00000 0.00000 -0.00000 -0.00000 -3.08673 D52 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D53 -0.02846 -0.00000 0.00000 0.00000 0.00000 -0.02846 D54 3.05321 0.00000 0.00000 0.00000 0.00000 3.05321 D55 0.03888 0.00000 0.00000 0.00000 0.00000 0.03888 D56 3.13427 0.00000 0.00000 0.00000 0.00000 3.13427 D57 -3.01772 0.00000 0.00000 0.00000 0.00000 -3.01772 D58 0.07767 -0.00000 0.00000 0.00000 0.00000 0.07767 D59 3.13592 0.00000 0.00000 0.00000 0.00000 3.13592 D60 -0.05089 0.00000 0.00000 -0.00000 -0.00000 -0.05089 D61 0.05206 -0.00000 0.00000 0.00000 0.00000 0.05206 D62 -3.13475 -0.00000 0.00000 -0.00000 -0.00000 -3.13475 D63 -3.10158 -0.00000 0.00000 -0.00000 -0.00000 -3.10158 D64 0.08206 -0.00000 0.00000 0.00000 0.00000 0.08206 D65 0.08592 -0.00000 0.00000 0.00000 0.00000 0.08592 D66 -3.01363 -0.00000 0.00000 0.00000 0.00000 -3.01363 D67 -0.03782 -0.00000 0.00000 -0.00000 -0.00000 -0.03782 D68 3.05958 -0.00000 0.00000 -0.00000 -0.00000 3.05958 D69 3.05048 -0.00000 0.00000 -0.00000 -0.00000 3.05048 D70 -0.04363 0.00000 0.00000 -0.00000 -0.00000 -0.04363 D71 0.08518 -0.00000 0.00000 0.00000 0.00000 0.08518 D72 -3.11610 0.00000 0.00000 0.00000 0.00000 -3.11610 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01683 -0.00000 0.00000 0.00000 0.00000 0.01683 D75 0.00174 -0.00000 0.00000 -0.00000 -0.00000 0.00174 D76 3.13365 -0.00000 0.00000 0.00000 0.00000 3.13365 D77 -3.13333 0.00000 0.00000 -0.00000 -0.00000 -3.13333 D78 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D79 -3.08871 -0.00000 0.00000 -0.00004 -0.00004 -3.08876 D80 0.05393 -0.00000 0.00000 -0.00004 -0.00004 0.05389 D81 0.06312 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0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D106 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 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=-3.927706D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232998 5.345030 7.761934 2 9 0 -0.190510 7.364945 1.404124 3 9 0 2.984915 10.101591 4.850506 4 8 0 2.750461 5.900376 5.089310 5 1 0 1.807522 5.708601 5.015880 6 7 0 4.881590 6.221712 1.538578 7 7 0 4.823720 8.230834 2.567274 8 7 0 4.701907 7.230231 3.467402 9 7 0 1.897491 7.717778 8.766771 10 7 0 -0.126128 9.166921 15.928867 11 6 0 4.932422 7.573725 1.431009 12 6 0 4.726903 6.044485 2.835254 13 6 0 4.432869 7.515271 4.852067 14 6 0 2.936214 7.293472 5.171724 15 6 0 2.054723 8.057728 4.143425 16 6 0 1.276309 7.346427 3.231460 17 6 0 0.556276 8.057436 2.289051 18 6 0 0.540318 9.448879 2.264298 19 6 0 1.343751 10.158558 3.141665 20 6 0 2.091766 9.443498 4.033642 21 6 0 2.580970 7.822247 6.499324 22 6 0 2.227455 7.106035 7.620356 23 6 0 1.797238 5.503446 9.373221 24 6 0 1.660103 6.849269 9.749259 25 6 0 1.279791 7.324116 11.084756 26 6 0 1.086430 6.437879 12.147339 27 6 0 0.724757 6.907747 13.396083 28 6 0 0.552446 8.280027 13.595319 29 6 0 0.745444 9.175296 12.538756 30 6 0 1.106547 8.695446 11.294974 31 6 0 0.178040 8.769364 14.883566 32 1 0 5.059802 8.087038 0.492428 33 1 0 4.632995 5.108155 3.356886 34 1 0 1.257851 6.267782 3.199761 35 1 0 -0.142559 9.934014 1.572894 36 1 0 2.587619 8.896364 6.618275 37 1 0 1.651100 4.629205 9.985859 38 1 0 1.220019 5.374653 12.011952 39 1 0 0.576692 6.220009 14.215260 40 1 0 0.611387 10.235039 12.697902 41 1 0 1.257390 9.376962 10.471300 42 1 0 4.710496 8.546200 5.035050 43 1 0 5.017472 6.852215 5.486242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097549 0.000000 3 F 5.627315 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802503 4.447515 4.551040 0.965040 0.000000 6 N 6.820100 5.201083 5.442399 4.153633 4.669562 7 N 6.482607 5.219692 3.477655 4.011247 4.631931 8 N 5.300236 5.311404 3.620186 2.864829 3.618095 9 N 2.598499 7.661124 4.711920 4.189777 4.256063 10 N 9.320469 14.636237 11.544795 11.680800 11.610008 11 C 7.234265 5.127255 4.677163 4.576486 5.108326 12 C 5.566056 5.288922 4.853440 3.001310 3.659335 13 C 4.244609 5.769449 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407840 1.951935 15 C 4.525939 3.608988 2.354272 2.456200 2.518072 16 C 5.044407 2.343300 3.623751 2.777732 2.479681 17 C 6.334114 1.349196 4.078959 4.160386 3.810282 18 C 7.066169 2.369977 3.618087 5.045522 4.813179 19 C 6.731099 3.630053 2.369978 4.889199 4.850761 20 C 5.542341 4.055062 1.377705 3.755267 3.872343 21 C 2.802119 5.818186 2.842039 2.389656 2.695612 22 C 1.766696 6.674963 4.149599 2.851902 2.985375 23 C 1.676672 8.421569 6.558084 4.406595 4.362180 24 C 2.557422 8.563409 6.027480 4.878976 4.871112 25 C 3.983282 9.791736 7.034749 6.335241 6.302352 26 C 4.662695 10.858485 8.382769 7.271430 7.204827 27 C 6.038254 12.035524 9.398715 8.609341 8.534526 28 C 6.742911 12.248045 9.257795 9.101989 9.044016 29 C 6.300935 11.319603 8.061169 8.380898 8.351027 30 C 4.997655 10.063871 6.858329 7.001795 6.988536 31 C 8.164959 13.557418 10.503126 10.525013 10.459193 32 H 8.267717 5.377582 5.230337 5.589801 6.057715 33 H 5.022005 5.672088 5.466395 2.678216 3.331080 34 H 4.755607 2.554570 4.517278 2.435830 1.978158 35 H 8.062646 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103328 2.176103 3.367521 3.652130 37 H 2.407666 9.193584 7.622200 5.176936 5.088247 38 H 4.369171 10.884708 8.760429 7.109262 7.028635 39 H 6.719699 12.885057 10.419445 9.386714 9.295433 40 H 7.134816 11.680322 8.199578 9.014190 8.996268 41 H 4.954691 9.399910 5.924758 6.578886 6.597055 42 H 4.880715 6.212797 2.330436 3.293185 4.059507 43 H 3.899189 6.636991 3.885086 2.490560 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961774 6.874577 6.015461 0.000000 10 N 15.518760 14.279686 13.503660 7.582260 0.000000 11 C 1.357237 1.317083 2.077985 7.940087 15.437458 12 C 1.317841 2.204837 1.343961 6.781474 14.308887 13 C 3.585227 2.425917 1.439071 4.668411 12.091646 14 C 4.258275 3.350297 2.454870 3.766078 11.340365 15 C 4.259972 3.190856 2.854705 4.638494 12.036739 16 C 4.138706 3.715837 3.435680 5.582423 12.903689 17 C 4.758302 4.280018 4.388512 6.623828 13.701870 18 C 5.457830 4.463514 4.867102 6.864459 13.683717 19 C 5.530366 4.019481 4.467484 6.156773 12.909548 20 C 4.938457 3.329319 3.468719 5.041663 12.103386 21 C 5.697680 4.545095 3.747187 2.370522 9.902163 22 C 6.694362 5.791321 4.835842 1.340661 8.877948 23 C 8.450489 7.932159 6.804233 2.298064 7.752219 24 C 8.842346 7.968570 6.989953 1.332645 6.837375 25 C 10.262444 9.269793 8.351274 2.430962 5.370098 26 C 11.269241 10.438375 9.436144 3.704619 4.818498 27 C 12.583733 11.653976 10.700488 4.843757 3.498982 28 C 12.974712 11.826411 10.995218 5.043822 2.586985 29 C 12.117561 10.814564 10.085948 4.204693 3.500366 30 C 10.749771 9.497683 8.737526 2.823692 4.818168 31 C 14.377156 13.174346 12.375908 6.440304 1.158976 32 H 2.146073 2.093179 3.116517 8.865739 16.320040 33 H 2.146638 3.226606 2.126069 6.599998 14.041992 34 H 3.986620 4.119349 3.586010 5.788197 13.128235 35 H 6.246954 5.343551 5.862461 7.799063 14.376462 36 H 6.182182 4.674792 4.144178 2.545855 9.701792 37 H 9.183066 8.835873 7.652650 3.329590 7.685620 38 H 11.127271 10.504588 9.411485 4.059605 5.615660 39 H 13.387696 12.560105 11.556574 5.802917 3.480617 40 H 12.604441 11.153036 10.533915 4.841947 3.481945 41 H 10.143173 8.746768 8.094921 2.463339 5.634117 42 H 4.202122 2.490420 2.046795 4.746054 11.935388 43 H 4.000006 3.233961 2.078026 4.609268 11.868568 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513405 0.000000 14 C 4.249275 3.197754 1.546399 0.000000 15 C 3.984045 3.592354 2.540081 1.555157 0.000000 16 C 4.081722 3.709263 3.552287 2.553961 1.394116 17 C 4.485629 4.663094 4.678778 3.815436 2.384124 18 C 4.847798 5.426175 5.058393 4.340417 2.785649 19 C 4.741969 5.335279 4.410792 3.855618 2.433616 20 C 4.282415 4.464680 3.141439 2.575060 1.390604 21 C 5.592755 4.603355 2.497443 1.472522 2.425417 22 C 6.770790 5.501939 3.562969 2.556026 3.608962 23 C 8.786021 7.184753 5.606677 4.706807 5.825927 24 C 8.968065 7.606340 5.666946 4.772798 5.748172 25 C 10.324672 9.031851 6.987478 6.140734 7.022876 26 C 11.442095 10.006135 8.098175 7.267252 8.223391 27 C 12.700826 11.326673 9.333777 8.525222 9.418225 28 C 12.948108 11.755967 9.596197 8.809801 9.573117 29 C 11.978225 10.945865 8.685504 7.912894 8.569992 30 C 10.639238 9.576087 7.346311 6.542736 7.242263 31 C 14.317995 13.163546 10.968468 10.203217 10.926069 32 H 1.077335 3.125969 4.441443 5.199538 4.728757 33 H 3.142880 1.075933 2.840743 3.308824 3.995762 34 H 4.282108 3.495290 3.790393 2.785244 2.174722 35 H 5.598797 6.358746 6.126812 5.422442 3.867315 36 H 5.844245 5.198172 2.903765 2.187073 2.666865 37 H 9.624071 7.911684 6.513328 5.650286 6.786142 38 H 11.426907 9.846761 8.134408 7.308619 8.355198 39 H 13.573578 12.114438 10.208682 9.407720 10.344257 40 H 12.357056 11.479114 9.141006 8.408388 8.944439 41 H 9.923931 9.025083 6.717540 5.936740 6.512920 42 H 3.739528 3.331358 1.083224 2.176254 2.843718 43 H 4.119797 2.786502 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550701 4.677724 4.974498 4.273515 2.991214 22 C 4.497208 5.667524 6.084629 5.491584 4.283301 23 C 6.433442 7.632059 8.226972 7.791534 6.642429 24 C 6.547990 7.637592 8.002283 7.396740 6.291632 25 C 7.853328 8.855827 9.102852 8.433910 7.407381 26 C 8.964063 10.004493 10.345959 9.747401 8.710714 27 C 10.189024 11.167647 11.419633 10.775157 9.795614 28 C 10.430971 11.308460 11.391155 10.650536 9.754427 29 C 9.500123 10.312219 10.280147 9.467317 8.615189 30 C 8.177342 9.045248 9.079724 8.286942 7.365948 31 C 11.789933 12.620290 12.642741 11.881118 11.038010 32 H 4.729231 4.848761 5.041812 5.011855 4.815539 33 H 4.036451 5.143751 6.065116 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948715 4.855135 4.842915 3.902198 2.688039 37 H 7.290108 8.496604 9.169820 8.804044 7.668148 38 H 8.999339 10.108051 10.586693 10.078841 8.998270 39 H 11.063550 12.066940 12.379516 11.778160 10.786644 40 H 9.919664 10.634340 10.463422 9.584564 8.825388 41 H 7.519223 8.317567 8.238583 7.371696 6.491846 42 H 4.060300 5.003694 5.087463 4.185639 2.943758 43 H 4.395974 5.619329 6.096597 5.470390 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515219 2.218117 1.404084 0.000000 25 C 4.792430 3.598290 2.551851 1.467539 0.000000 26 C 6.004182 4.716137 3.012333 2.499826 1.397100 27 C 7.200495 5.971301 4.393825 3.765318 2.413226 28 C 7.394432 6.315386 5.204328 4.250430 2.783114 29 C 6.455590 5.537947 4.960783 3.745437 2.413816 30 C 5.092608 4.157581 3.789335 2.470634 1.398124 31 C 8.773062 7.727935 6.606961 5.678414 4.211122 32 H 6.503655 7.732524 9.807536 9.938760 11.272442 33 H 4.631632 5.287279 6.662886 7.261680 8.710593 34 H 3.879964 4.602658 6.243937 6.587553 7.955468 35 H 6.012227 7.084224 9.178118 8.922902 9.965448 36 H 1.080704 2.083065 4.441432 3.854082 4.912416 37 H 4.818310 3.473108 1.077488 2.232655 2.933938 38 H 6.183201 4.826875 2.704195 2.736411 2.159554 39 H 8.131419 6.855860 5.044655 4.638417 3.393148 40 H 6.937088 6.179305 5.903196 4.610612 3.394477 41 H 4.466050 3.771739 4.062185 2.659465 2.142663 42 H 2.683857 3.863078 6.046912 5.865854 7.061315 43 H 2.811377 3.521798 5.224719 5.426348 6.748060 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785012 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423542 13.663370 13.857824 12.841808 11.519262 33 H 9.571748 10.922377 11.468965 10.768538 9.397751 34 H 8.950836 10.230285 10.611991 9.794540 8.452746 35 H 11.205011 12.235127 12.155551 11.027889 9.879937 36 H 6.234443 7.305035 7.293898 6.206731 4.909731 37 H 2.874396 4.204699 5.250119 5.291922 4.306349 38 H 1.080104 2.124024 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139423 1.079656 42 H 8.256121 9.406249 9.520422 8.510171 7.224775 43 H 7.745643 8.999782 9.366549 8.566498 7.241147 31 32 33 34 35 31 C 0.000000 32 H 15.211904 0.000000 33 H 12.888577 4.154640 0.000000 34 H 11.997299 5.009410 3.572257 0.000000 35 H 13.365372 5.625237 7.019790 4.248423 0.000000 36 H 8.610298 6.655276 5.400994 4.512644 5.829790 37 H 6.580149 10.663072 7.284530 6.992189 10.106245 38 H 4.566831 12.441881 9.307502 8.857416 11.472503 39 H 2.665477 14.556792 11.644488 11.036642 13.196233 40 H 2.667042 13.167229 11.389155 10.313667 11.154589 41 H 4.582822 10.756400 8.957249 7.908368 9.025065 42 H 10.843718 4.579111 3.826537 4.525509 6.120841 43 H 10.742684 5.144391 2.779158 4.438953 7.172008 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585175 2.201494 0.000000 39 H 8.301861 4.644658 2.446030 0.000000 40 H 6.531418 6.313601 4.946141 4.292323 0.000000 41 H 4.104423 4.788723 4.288762 4.944385 2.472119 42 H 2.671296 7.015217 8.421360 10.333235 8.852919 43 H 3.371087 6.043243 7.693421 9.814070 9.103028 41 42 43 41 H 0.000000 42 H 6.493606 0.000000 43 H 6.735234 1.779717 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): 0.3356619 0.0584122 0.0556087 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 2821.9892658566 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 = 2821.9540757323 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= 0.000042 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1478. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1892 43. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1478. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1689 218. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.46D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001187 -0.000000249 -0.000000584 2 9 -0.000001738 0.000002895 0.000000628 3 9 0.000001003 -0.000000041 0.000000366 4 8 -0.000001608 0.000000066 -0.000000588 5 1 -0.000001769 0.000000709 -0.000000370 6 7 -0.000002413 -0.000000428 -0.000001125 7 7 -0.000000824 -0.000000633 -0.000000608 8 7 -0.000001230 -0.000000800 -0.000000837 9 7 0.000000635 -0.000000280 0.000000106 10 7 0.000003636 -0.000000759 0.000001059 11 6 -0.000001627 -0.000000425 -0.000000806 12 6 -0.000002196 -0.000000646 -0.000001115 13 6 -0.000000645 -0.000000957 -0.000000665 14 6 -0.000000692 -0.000000090 -0.000000276 15 6 -0.000000510 0.000000797 0.000000134 16 6 -0.000001242 0.000001482 0.000000180 17 6 -0.000001031 0.000002189 0.000000585 18 6 -0.000000134 0.000002213 0.000000941 19 6 0.000000581 0.000001401 0.000000896 20 6 0.000000389 0.000000813 0.000000481 21 6 0.000000033 -0.000000175 -0.000000080 22 6 -0.000000106 -0.000000213 -0.000000156 23 6 -0.000000667 -0.000000375 -0.000000396 24 6 0.000000333 -0.000000389 -0.000000020 25 6 0.000001049 -0.000000465 0.000000196 26 6 0.000000777 -0.000000602 0.000000030 27 6 0.000001451 -0.000000666 0.000000249 28 6 0.000002386 -0.000000620 0.000000629 29 6 0.000002642 -0.000000490 0.000000813 30 6 0.000001980 -0.000000406 0.000000586 31 6 0.000003074 -0.000000699 0.000000859 32 1 -0.000001535 -0.000000279 -0.000000717 33 1 -0.000002637 -0.000000716 -0.000001332 34 1 -0.000001931 0.000001508 -0.000000067 35 1 -0.000000033 0.000002821 0.000001246 36 1 0.000000767 -0.000000196 0.000000204 37 1 -0.000001025 -0.000000436 -0.000000574 38 1 0.000000060 -0.000000665 -0.000000284 39 1 0.000001237 -0.000000788 0.000000122 40 1 0.000003383 -0.000000438 0.000001105 41 1 0.000002180 -0.000000298 0.000000701 42 1 0.000000074 -0.000001177 -0.000000500 43 1 -0.000000888 -0.000001490 -0.000001013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003636 RMS 0.000001160 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 0.000000013 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= 2.32D-11 DEPred=-3.93D-12 R=-5.90D+00 Trust test=-5.90D+00 RLast= 9.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00089 0.00346 0.00512 0.00618 0.00961 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01973 0.02088 0.02119 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02326 0.02383 0.02478 0.02504 0.02517 Eigenvalues --- 0.02724 0.02939 0.03939 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07141 0.07338 Eigenvalues --- 0.07947 0.08365 0.09125 0.11870 0.12707 Eigenvalues --- 0.14211 0.15808 0.15870 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16099 Eigenvalues --- 0.16142 0.16756 0.20178 0.21427 0.22088 Eigenvalues --- 0.22718 0.23006 0.23188 0.23739 0.23818 Eigenvalues --- 0.24025 0.24399 0.24804 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33117 0.34248 0.34730 Eigenvalues --- 0.34949 0.35365 0.35519 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38014 0.40979 Eigenvalues --- 0.41089 0.41391 0.42084 0.42497 0.42970 Eigenvalues --- 0.44026 0.45216 0.45580 0.46210 0.46382 Eigenvalues --- 0.46631 0.47178 0.47474 0.47844 0.49753 Eigenvalues --- 0.50297 0.52079 0.52447 0.52611 0.53458 Eigenvalues --- 0.53977 0.54752 0.55082 0.57035 0.57640 Eigenvalues --- 0.60902 0.67164 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-4.18726267D-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= 8.93653451D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003356 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 3.33857 0.00000 0.00000 0.00000 0.00000 3.33857 R2 3.16845 0.00000 0.00000 0.00000 0.00000 3.16845 R3 2.54961 -0.00000 0.00000 0.00000 0.00000 2.54961 R4 2.60348 -0.00000 0.00000 -0.00000 -0.00000 2.60348 R5 1.82366 0.00000 0.00000 0.00000 0.00000 1.82366 R6 2.66043 -0.00000 0.00000 0.00000 0.00000 2.66043 R7 2.56481 0.00000 0.00000 -0.00000 -0.00000 2.56481 R8 2.49036 0.00000 0.00000 0.00000 0.00000 2.49036 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48893 0.00000 0.00000 0.00000 0.00000 2.48893 R11 2.53972 -0.00000 0.00000 -0.00000 -0.00000 2.53972 R12 2.71945 -0.00000 0.00000 0.00000 0.00000 2.71945 R13 2.53348 0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.51833 0.00000 0.00000 -0.00000 -0.00000 2.51833 R15 2.19015 0.00000 0.00000 -0.00000 -0.00000 2.19015 R16 2.03587 0.00000 0.00000 0.00000 0.00000 2.03587 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92227 -0.00000 0.00000 0.00000 0.00000 2.92227 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05588 -0.00000 0.00000 0.00000 0.00000 2.05588 R21 2.93882 0.00000 0.00000 0.00000 0.00000 2.93882 R22 2.78266 -0.00000 0.00000 -0.00000 -0.00000 2.78266 R23 2.63450 0.00000 0.00000 -0.00000 -0.00000 2.63450 R24 2.62786 -0.00000 0.00000 -0.00000 -0.00000 2.62786 R25 2.61310 -0.00000 0.00000 0.00000 0.00000 2.61310 R26 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R27 2.63003 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R28 2.61775 -0.00000 0.00000 -0.00000 -0.00000 2.61775 R29 2.05252 0.00000 0.00000 0.00000 0.00000 2.05252 R30 2.58171 -0.00000 0.00000 -0.00000 -0.00000 2.58171 R31 2.60113 0.00000 0.00000 -0.00000 -0.00000 2.60113 R32 2.04223 0.00000 0.00000 -0.00000 -0.00000 2.04223 R33 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R34 2.03616 0.00000 0.00000 0.00000 0.00000 2.03616 R35 2.77325 -0.00000 0.00000 -0.00000 -0.00000 2.77325 R36 2.64014 -0.00000 0.00000 -0.00000 -0.00000 2.64014 R37 2.64207 -0.00000 0.00000 -0.00000 -0.00000 2.64207 R38 2.61230 -0.00000 0.00000 0.00000 0.00000 2.61230 R39 2.04110 0.00000 0.00000 0.00000 0.00000 2.04110 R40 2.64058 -0.00000 0.00000 0.00000 0.00000 2.64058 R41 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R42 2.64229 -0.00000 0.00000 -0.00000 -0.00000 2.64229 R43 2.69855 -0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61004 -0.00000 0.00000 0.00000 0.00000 2.61004 R45 2.04086 -0.00000 0.00000 0.00000 0.00000 2.04086 R46 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 A1 1.55281 0.00000 0.00000 -0.00000 -0.00000 1.55281 A2 1.90712 -0.00000 0.00000 -0.00000 -0.00000 1.90712 A3 1.78887 0.00000 0.00000 0.00000 0.00000 1.78887 A4 1.78510 -0.00000 0.00000 -0.00000 -0.00000 1.78510 A5 1.91589 0.00000 0.00000 0.00000 0.00000 1.91589 A6 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A7 2.25339 -0.00000 0.00000 -0.00000 -0.00000 2.25339 A8 1.95723 0.00000 0.00000 -0.00000 -0.00000 1.95723 A9 2.01034 0.00000 0.00000 0.00000 0.00000 2.01034 A10 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A11 2.12192 0.00000 0.00000 0.00000 0.00000 2.12192 A12 1.92446 -0.00000 0.00000 -0.00000 -0.00000 1.92446 A13 2.21970 0.00000 0.00000 0.00000 0.00000 2.21970 A14 2.13902 0.00000 0.00000 -0.00000 -0.00000 2.13902 A15 1.92989 -0.00000 0.00000 0.00000 0.00000 1.92989 A16 1.87877 0.00000 0.00000 -0.00000 -0.00000 1.87877 A17 1.91740 -0.00000 0.00000 -0.00000 -0.00000 1.91740 A18 1.92798 0.00000 0.00000 -0.00000 -0.00000 1.92798 A19 1.88826 0.00000 0.00000 0.00000 0.00000 1.88826 A20 1.92181 0.00000 0.00000 0.00000 0.00000 1.92181 A21 1.83125 -0.00000 0.00000 0.00000 0.00000 1.83125 A22 1.95281 0.00000 0.00000 0.00000 0.00000 1.95281 A23 1.95658 0.00000 0.00000 -0.00000 -0.00000 1.95658 A24 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A25 1.94803 -0.00000 0.00000 -0.00000 -0.00000 1.94803 A26 1.85764 -0.00000 0.00000 0.00000 0.00000 1.85764 A27 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A28 2.12566 -0.00000 0.00000 -0.00000 -0.00000 2.12566 A29 2.06198 0.00000 0.00000 -0.00000 -0.00000 2.06198 A30 2.06487 -0.00000 0.00000 0.00000 0.00000 2.06487 A31 2.13967 0.00000 0.00000 -0.00000 -0.00000 2.13967 A32 2.07712 0.00000 0.00000 -0.00000 -0.00000 2.07712 A33 2.06157 0.00000 0.00000 -0.00000 -0.00000 2.06157 A34 2.08879 -0.00000 0.00000 -0.00000 -0.00000 2.08879 A35 2.13195 -0.00000 0.00000 0.00000 0.00000 2.13195 A36 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A37 2.05453 0.00000 0.00000 0.00000 0.00000 2.05453 A38 2.14004 0.00000 0.00000 0.00000 0.00000 2.14004 A39 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 A40 2.03362 -0.00000 0.00000 0.00000 0.00000 2.03362 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.16342 -0.00000 0.00000 -0.00000 -0.00000 2.16342 A43 2.22609 0.00000 0.00000 0.00000 0.00000 2.22609 A44 2.04278 -0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01429 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2.09488 A64 2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A65 2.09150 -0.00000 0.00000 -0.00000 -0.00000 2.09150 A66 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A67 2.08761 0.00000 0.00000 -0.00000 -0.00000 2.08761 A68 2.09416 -0.00000 0.00000 0.00000 0.00000 2.09416 A69 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A70 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A71 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A72 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A73 3.14200 -0.00000 0.00000 0.00000 0.00000 3.14200 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00594 -0.00000 0.00000 -0.00000 -0.00000 -0.00594 D2 3.08046 -0.00000 0.00000 -0.00000 -0.00000 3.08046 D3 0.00231 0.00000 0.00000 -0.00000 -0.00000 0.00231 D4 3.13793 0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.84931 0.00000 0.00000 0.00000 0.00000 -2.84931 D6 -0.76889 -0.00000 0.00000 0.00000 0.00000 -0.76889 D7 1.31659 0.00000 0.00000 0.00000 0.00000 1.31659 D8 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D9 3.13666 -0.00000 0.00000 -0.00000 -0.00000 3.13666 D10 -0.01124 -0.00000 0.00000 -0.00000 -0.00000 -0.01124 D11 3.13337 -0.00000 0.00000 -0.00000 -0.00000 3.13337 D12 -0.01275 0.00000 0.00000 0.00000 0.00000 -0.01275 D13 -3.04142 0.00000 0.00000 -0.00000 -0.00000 -3.04142 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00595 D15 -3.12773 0.00000 0.00000 0.00000 0.00000 -3.12773 D16 0.01589 0.00000 0.00000 0.00000 0.00000 0.01589 D17 -3.12856 -0.00000 0.00000 0.00000 0.00000 -3.12856 D18 3.03232 0.00000 0.00000 0.00000 0.00000 3.03233 D19 -0.11212 0.00000 0.00000 0.00000 0.00000 -0.11212 D20 1.76021 0.00000 0.00000 0.00000 0.00000 1.76021 D21 -0.34729 0.00000 0.00000 0.00000 0.00000 -0.34728 D22 -2.43999 0.00000 0.00000 0.00000 0.00000 -2.43999 D23 -1.24429 0.00000 0.00000 0.00000 0.00000 -1.24429 D24 2.93140 0.00000 0.00000 0.00000 0.00000 2.93140 D25 0.83869 0.00000 0.00000 0.00000 0.00000 0.83870 D26 0.00804 0.00000 0.00000 0.00000 0.00000 0.00804 D27 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D45 0.10710 0.00000 0.00000 0.00000 0.00000 0.10710 D46 -3.02571 0.00000 0.00000 0.00000 0.00000 -3.02570 D47 -1.94156 0.00000 0.00000 0.00000 0.00000 -1.94156 D48 1.20882 0.00000 0.00000 0.00000 0.00000 1.20882 D49 2.24751 0.00000 0.00000 0.00000 0.00000 2.24751 D50 -0.88530 0.00000 0.00000 0.00000 0.00000 -0.88530 D51 -3.08673 0.00000 0.00000 0.00000 0.00000 -3.08673 D52 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D53 -0.02846 0.00000 0.00000 -0.00000 -0.00000 -0.02846 D54 3.05321 -0.00000 0.00000 -0.00000 -0.00000 3.05321 D55 0.03888 -0.00000 0.00000 -0.00000 -0.00000 0.03888 D56 3.13427 -0.00000 0.00000 -0.00000 -0.00000 3.13427 D57 -3.01772 -0.00000 0.00000 -0.00000 -0.00000 -3.01772 D58 0.07767 0.00000 0.00000 -0.00000 -0.00000 0.07767 D59 3.13592 -0.00000 0.00000 -0.00000 -0.00000 3.13592 D60 -0.05089 -0.00000 0.00000 0.00000 0.00000 -0.05089 D61 0.05206 0.00000 0.00000 -0.00000 -0.00000 0.05206 D62 -3.13475 0.00000 0.00000 0.00000 0.00000 -3.13475 D63 -3.10158 0.00000 0.00000 0.00000 0.00000 -3.10158 D64 0.08206 0.00000 0.00000 -0.00000 -0.00000 0.08206 D65 0.08592 0.00000 0.00000 -0.00000 -0.00000 0.08592 D66 -3.01363 -0.00000 0.00000 -0.00000 -0.00000 -3.01363 D67 -0.03782 0.00000 0.00000 0.00000 0.00000 -0.03782 D68 3.05958 0.00000 0.00000 0.00000 0.00000 3.05958 D69 3.05048 -0.00000 0.00000 0.00000 0.00000 3.05048 D70 -0.04363 -0.00000 0.00000 0.00000 0.00000 -0.04363 D71 0.08518 0.00000 0.00000 -0.00000 -0.00000 0.08517 D72 -3.11610 -0.00000 0.00000 -0.00000 -0.00000 -3.11610 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01683 0.00000 0.00000 -0.00000 -0.00000 0.01683 D75 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00174 D76 3.13365 0.00000 0.00000 -0.00000 -0.00000 3.13365 D77 -3.13333 -0.00000 0.00000 0.00001 0.00001 -3.13332 D78 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D79 -3.08876 0.00000 0.00000 0.00005 0.00005 -3.08870 D80 0.05389 0.00000 0.00000 0.00005 0.00005 0.05394 D81 0.06307 0.00000 0.00000 0.00006 0.00006 0.06313 D82 -3.07747 0.00000 0.00000 0.00005 0.00005 -3.07741 D83 -3.13849 -0.00000 0.00000 -0.00000 -0.00000 -3.13849 D84 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D85 0.00205 -0.00000 0.00000 0.00000 0.00000 0.00205 D86 -3.13503 0.00000 0.00000 0.00001 0.00001 -3.13503 D87 3.13865 -0.00000 0.00000 0.00000 0.00000 3.13865 D88 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D89 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D90 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D91 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D94 -0.00379 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D97 3.13939 -0.00000 0.00000 -0.00000 -0.00000 3.13939 D98 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D106 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-5.851764D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232977 5.345030 7.761930 2 9 0 -0.190502 7.364970 1.404111 3 9 0 2.984927 10.101590 4.850510 4 8 0 2.750444 5.900376 5.089307 5 1 0 1.807505 5.708607 5.015873 6 7 0 4.881589 6.221700 1.538583 7 7 0 4.823730 8.230821 2.567280 8 7 0 4.701905 7.230219 3.467406 9 7 0 1.897486 7.717779 8.766771 10 7 0 -0.126113 9.166917 15.928874 11 6 0 4.932431 7.573712 1.431015 12 6 0 4.726894 6.044473 2.835258 13 6 0 4.432864 7.515260 4.852071 14 6 0 2.936207 7.293471 5.171723 15 6 0 2.054725 8.057734 4.143422 16 6 0 1.276309 7.346440 3.231453 17 6 0 0.556285 8.057455 2.289042 18 6 0 0.540337 9.448897 2.264291 19 6 0 1.343771 10.158570 3.141663 20 6 0 2.091777 9.443503 4.033641 21 6 0 2.580963 7.822246 6.499323 22 6 0 2.227444 7.106036 7.620354 23 6 0 1.797220 5.503446 9.373218 24 6 0 1.660095 6.849270 9.749258 25 6 0 1.279788 7.324117 11.084756 26 6 0 1.086487 6.437883 12.147354 27 6 0 0.724819 6.907750 13.396099 28 6 0 0.552451 8.280025 13.595323 29 6 0 0.745389 9.175290 12.538745 30 6 0 1.106489 8.695442 11.294962 31 6 0 0.178051 8.769361 14.883571 32 1 0 5.059820 8.087025 0.492434 33 1 0 4.632977 5.108144 3.356890 34 1 0 1.257844 6.267795 3.199753 35 1 0 -0.142534 9.934038 1.572885 36 1 0 2.587619 8.896363 6.618275 37 1 0 1.651073 4.629206 9.985855 38 1 0 1.220125 5.374662 12.011976 39 1 0 0.576802 6.220015 14.215288 40 1 0 0.611289 10.235029 12.697882 41 1 0 1.257286 9.376955 10.471277 42 1 0 4.710498 8.546187 5.035055 43 1 0 5.017461 6.852200 5.486247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097554 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802506 4.447516 4.551040 0.965040 0.000000 6 N 6.820098 5.201082 5.442401 4.153633 4.669561 7 N 6.482606 5.219692 3.477659 4.011248 4.631931 8 N 5.300234 5.311403 3.620188 2.864829 3.618094 9 N 2.598499 7.661131 4.711920 4.189777 4.256066 10 N 9.320467 14.636253 11.544798 11.680800 11.610012 11 C 7.234263 5.127256 4.677167 4.576486 5.108326 12 C 5.566053 5.288921 4.853441 3.001309 3.659334 13 C 4.244606 5.769448 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407840 1.951935 15 C 4.525941 3.608988 2.354272 2.456200 2.518072 16 C 5.044411 2.343300 3.623751 2.777733 2.479682 17 C 6.334118 1.349196 4.078959 4.160386 3.810282 18 C 7.066173 2.369977 3.618088 5.045523 4.813179 19 C 6.731101 3.630053 2.369978 4.889199 4.850761 20 C 5.542343 4.055062 1.377704 3.755267 3.872343 21 C 2.802119 5.818187 2.842038 2.389656 2.695613 22 C 1.766697 6.674968 4.149598 2.851902 2.985377 23 C 1.676672 8.421578 6.558084 4.406595 4.362184 24 C 2.557422 8.563418 6.027479 4.878976 4.871116 25 C 3.983281 9.791747 7.034749 6.335241 6.302356 26 C 4.662694 10.858520 8.382766 7.271430 7.204840 27 C 6.038253 12.035558 9.398713 8.609342 8.534538 28 C 6.742910 12.248059 9.257796 9.101989 9.044020 29 C 6.300935 11.319595 8.061174 8.380897 8.351023 30 C 4.997654 10.063859 6.858334 7.001795 6.988530 31 C 8.164958 13.557433 10.503129 10.525013 10.459197 32 H 8.267717 5.377583 5.230342 5.589802 6.057716 33 H 5.022001 5.672086 5.466395 2.678214 3.331077 34 H 4.755611 2.554570 4.517278 2.435830 1.978159 35 H 8.062650 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103329 2.176102 3.367520 3.652130 37 H 2.407667 9.193592 7.622200 5.176937 5.088251 38 H 4.369170 10.884760 8.760421 7.109262 7.028655 39 H 6.719698 12.885105 10.419441 9.386715 9.295450 40 H 7.134815 11.680298 8.199586 9.014190 8.996259 41 H 4.954690 9.399876 5.924767 6.578885 6.597040 42 H 4.880713 6.212796 2.330436 3.293185 4.059507 43 H 3.899185 6.636991 3.885086 2.490561 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961772 6.874577 6.015459 0.000000 10 N 15.518758 14.279686 13.503657 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781471 14.308883 13 C 3.585227 2.425917 1.439071 4.668408 12.091643 14 C 4.258276 3.350298 2.454870 3.766078 11.340366 15 C 4.259973 3.190858 2.854705 4.638496 12.036745 16 C 4.138706 3.715838 3.435679 5.582428 12.903699 17 C 4.758302 4.280019 4.388511 6.623834 13.701883 18 C 5.457832 4.463516 4.867101 6.864465 13.683732 19 C 5.530368 4.019484 4.467484 6.156777 12.909559 20 C 4.938459 3.329321 3.468720 5.041666 12.103393 21 C 5.697681 4.545096 3.747187 2.370522 9.902164 22 C 6.694361 5.791321 4.835841 1.340661 8.877948 23 C 8.450486 7.932158 6.804230 2.298064 7.752217 24 C 8.842344 7.968568 6.989949 1.332645 6.837374 25 C 10.262442 9.269792 8.351271 2.430962 5.370098 26 C 11.269230 10.438363 9.436129 3.704618 4.818498 27 C 12.583723 11.653966 10.700474 4.843756 3.498982 28 C 12.974710 11.826410 10.995215 5.043823 2.586985 29 C 12.117566 10.814574 10.085956 4.204694 3.500366 30 C 10.749776 9.497693 8.737535 2.823694 4.818168 31 C 14.377154 13.174346 12.375905 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865740 16.320041 33 H 2.146638 3.226606 2.126069 6.599994 14.041986 34 H 3.986619 4.119349 3.586008 5.788202 13.128244 35 H 6.246955 5.343552 5.862461 7.799070 14.376480 36 H 6.182183 4.674794 4.144178 2.545855 9.701794 37 H 9.183065 8.835873 7.652648 3.329589 7.685615 38 H 11.127253 10.504566 9.411459 4.059603 5.615661 39 H 13.387682 12.560089 11.556554 5.802916 3.480617 40 H 12.604452 11.153053 10.533931 4.841950 3.481944 41 H 10.143186 8.746789 8.094941 2.463343 5.634118 42 H 4.202122 2.490420 2.046795 4.746051 11.935385 43 H 4.000006 3.233960 2.078026 4.609263 11.868560 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249276 3.197754 1.546399 0.000000 15 C 3.984047 3.592354 2.540080 1.555157 0.000000 16 C 4.081723 3.709263 3.552287 2.553961 1.394116 17 C 4.485630 4.663093 4.678778 3.815436 2.384124 18 C 4.847800 5.426175 5.058392 4.340417 2.785649 19 C 4.741971 5.335279 4.410791 3.855618 2.433616 20 C 4.282418 4.464681 3.141439 2.575060 1.390604 21 C 5.592756 4.603354 2.497442 1.472522 2.425418 22 C 6.770790 5.501937 3.562967 2.556026 3.608964 23 C 8.786019 7.184749 5.606673 4.706807 5.825930 24 C 8.968064 7.606336 5.666942 4.772798 5.748175 25 C 10.324671 9.031847 6.987474 6.140734 7.022880 26 C 11.442086 10.006121 8.098156 7.267249 8.223401 27 C 12.700817 11.326660 9.333761 8.525220 9.418235 28 C 12.948108 11.755963 9.596193 8.809801 9.573122 29 C 11.978233 10.945870 8.685513 7.912897 8.569991 30 C 10.639246 9.576093 7.346322 6.542739 7.242261 31 C 14.317995 13.163542 10.968464 10.203218 10.926075 32 H 1.077335 3.125969 4.441443 5.199539 4.728759 33 H 3.142880 1.075933 2.840743 3.308823 3.995760 34 H 4.282108 3.495288 3.790393 2.785244 2.174722 35 H 5.598798 6.358745 6.126812 5.422442 3.867315 36 H 5.844247 5.198172 2.903765 2.187073 2.666865 37 H 9.624070 7.911681 6.513326 5.650287 6.786145 38 H 11.426889 9.846738 8.134378 7.308613 8.355213 39 H 13.573564 12.114419 10.208658 9.407718 10.344271 40 H 12.357070 11.479125 9.141024 8.408392 8.944434 41 H 9.923947 9.025098 6.717565 5.936745 6.512910 42 H 3.739528 3.331359 1.083224 2.176254 2.843717 43 H 4.119796 2.786503 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550702 4.677725 4.974500 4.273516 2.991215 22 C 4.497211 5.667528 6.084632 5.491587 4.283302 23 C 6.433448 7.632066 8.226979 7.791538 6.642431 24 C 6.547996 7.637600 8.002291 7.396746 6.291635 25 C 7.853336 8.855836 9.102862 8.433917 7.407385 26 C 8.964084 10.004521 10.345986 9.747419 8.710723 27 C 10.189045 11.167675 11.419660 10.775176 9.795624 28 C 10.430980 11.308472 11.391167 10.650546 9.754433 29 C 9.500119 10.312213 10.280142 9.467316 8.615190 30 C 8.177336 9.045239 9.079716 8.286937 7.365947 31 C 11.789942 12.620303 12.642755 11.881129 11.038016 32 H 4.729233 4.848763 5.041815 5.011859 4.815543 33 H 4.036449 5.143749 6.065115 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948716 4.855136 4.842916 3.902199 2.688040 37 H 7.290114 8.496611 9.169827 8.804049 7.668151 38 H 8.999370 10.108092 10.586731 10.078866 8.998283 39 H 11.063579 12.066978 12.379553 11.778184 10.786657 40 H 9.919651 10.634322 10.463406 9.584555 8.825386 41 H 7.519202 8.317539 8.238556 7.371679 6.491838 42 H 4.060299 5.003692 5.087462 4.185638 2.943757 43 H 4.395974 5.619329 6.096596 5.470389 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792431 3.598290 2.551850 1.467538 0.000000 26 C 6.004180 4.716136 3.012332 2.499826 1.397100 27 C 7.200493 5.971301 4.393824 3.765317 2.413226 28 C 7.394433 6.315386 5.204326 4.250429 2.783114 29 C 6.455593 5.537948 4.960781 3.745437 2.413816 30 C 5.092612 4.157582 3.789333 2.470633 1.398124 31 C 8.773063 7.727935 6.606959 5.678413 4.211122 32 H 6.503656 7.732524 9.807535 9.938760 11.272442 33 H 4.631630 5.287276 6.662881 7.261675 8.710588 34 H 3.879965 4.602662 6.243943 6.587560 7.955475 35 H 6.012229 7.084228 9.178125 8.922911 9.965460 36 H 1.080704 2.083065 4.441432 3.854081 4.912416 37 H 4.818310 3.473108 1.077488 2.232654 2.933936 38 H 6.183195 4.826872 2.704195 2.736410 2.159553 39 H 8.131416 6.855859 5.044654 4.638416 3.393148 40 H 6.937094 6.179307 5.903193 4.610612 3.394477 41 H 4.466056 3.771742 4.062183 2.659465 2.142663 42 H 2.683857 3.863077 6.046909 5.865849 7.061311 43 H 2.811376 3.521795 5.224713 5.426340 6.748052 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423534 13.663363 13.857824 12.841816 11.519270 33 H 9.571732 10.922363 11.468959 10.768542 9.397756 34 H 8.950858 10.230305 10.611999 9.794535 8.452738 35 H 11.205043 12.235160 12.155566 11.027883 9.879927 36 H 6.234439 7.305033 7.293900 6.206737 4.909736 37 H 2.874394 4.204696 5.250114 5.291917 4.306344 38 H 1.080104 2.124025 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256100 9.406230 9.520419 8.510183 7.224789 43 H 7.745615 8.999756 9.366541 8.566509 7.241160 31 32 33 34 35 31 C 0.000000 32 H 15.211905 0.000000 33 H 12.888571 4.154640 0.000000 34 H 11.997308 5.009410 3.572255 0.000000 35 H 13.365389 5.625239 7.019789 4.248423 0.000000 36 H 8.610300 6.655278 5.400993 4.512645 5.829792 37 H 6.580144 10.663072 7.284526 6.992195 10.106253 38 H 4.566832 12.441866 9.307477 8.857449 11.472549 39 H 2.665477 14.556781 11.644467 11.036671 13.196278 40 H 2.667042 13.167243 11.389164 10.313653 11.154569 41 H 4.582822 10.756416 8.957262 7.908346 9.025033 42 H 10.843715 4.579111 3.826537 4.525508 6.120840 43 H 10.742676 5.144391 2.779159 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585168 2.201497 0.000000 39 H 8.301857 4.644656 2.446031 0.000000 40 H 6.531426 6.313595 4.946141 4.292323 0.000000 41 H 4.104434 4.788718 4.288762 4.944385 2.472119 42 H 2.671296 7.015215 8.421324 10.333208 8.852943 43 H 3.371086 6.043239 7.693375 9.814033 9.103052 41 42 43 41 H 0.000000 42 H 6.493639 0.000000 43 H 6.735267 1.779717 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): 0.3356622 0.0584122 0.0556087 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 2821.9890847070 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 = 2821.9538945849 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= -0.000051 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 571. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 2646 2437. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 571. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 2142 1809. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.51D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001225 -0.000000267 -0.000000570 2 9 -0.000001743 0.000002885 0.000000625 3 9 0.000001051 -0.000000000 0.000000404 4 8 -0.000001633 0.000000079 -0.000000591 5 1 -0.000001760 0.000000692 -0.000000356 6 7 -0.000002475 -0.000000420 -0.000001129 7 7 -0.000000866 -0.000000650 -0.000000617 8 7 -0.000001228 -0.000000771 -0.000000809 9 7 0.000000605 -0.000000299 0.000000118 10 7 0.000003633 -0.000000761 0.000001052 11 6 -0.000001562 -0.000000434 -0.000000805 12 6 -0.000002160 -0.000000647 -0.000001141 13 6 -0.000000642 -0.000000957 -0.000000689 14 6 -0.000000696 -0.000000044 -0.000000328 15 6 -0.000000486 0.000000715 0.000000164 16 6 -0.000001202 0.000001494 0.000000215 17 6 -0.000001043 0.000002184 0.000000578 18 6 -0.000000153 0.000002194 0.000000923 19 6 0.000000559 0.000001538 0.000000855 20 6 0.000000345 0.000000708 0.000000488 21 6 0.000000030 -0.000000155 -0.000000041 22 6 -0.000000106 -0.000000227 -0.000000120 23 6 -0.000000597 -0.000000370 -0.000000429 24 6 0.000000358 -0.000000371 -0.000000056 25 6 0.000001026 -0.000000468 0.000000183 26 6 0.000000771 -0.000000605 0.000000018 27 6 0.000001427 -0.000000703 0.000000246 28 6 0.000002383 -0.000000618 0.000000648 29 6 0.000002675 -0.000000469 0.000000792 30 6 0.000001994 -0.000000409 0.000000576 31 6 0.000003074 -0.000000692 0.000000886 32 1 -0.000001541 -0.000000279 -0.000000714 33 1 -0.000002630 -0.000000713 -0.000001332 34 1 -0.000001927 0.000001506 -0.000000063 35 1 -0.000000027 0.000002813 0.000001256 36 1 0.000000754 -0.000000207 0.000000200 37 1 -0.000001019 -0.000000429 -0.000000603 38 1 0.000000031 -0.000000648 -0.000000267 39 1 0.000001227 -0.000000789 0.000000118 40 1 0.000003394 -0.000000430 0.000001110 41 1 0.000002197 -0.000000299 0.000000714 42 1 0.000000079 -0.000001186 -0.000000500 43 1 -0.000000890 -0.000001494 -0.000001006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003633 RMS 0.000001161 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 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= -1.18D-11 DEPred=-5.85D-12 R= 2.02D+00 Trust test= 2.02D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00089 0.00346 0.00512 0.00618 0.00961 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01973 0.02088 0.02119 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02326 0.02383 0.02478 0.02504 0.02517 Eigenvalues --- 0.02724 0.02939 0.03939 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07141 0.07338 Eigenvalues --- 0.07947 0.08365 0.09125 0.11870 0.12707 Eigenvalues --- 0.14211 0.15808 0.15870 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16099 Eigenvalues --- 0.16142 0.16756 0.20178 0.21427 0.22088 Eigenvalues --- 0.22718 0.23006 0.23188 0.23739 0.23818 Eigenvalues --- 0.24025 0.24399 0.24804 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33117 0.34248 0.34730 Eigenvalues --- 0.34949 0.35365 0.35519 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38014 0.40979 Eigenvalues --- 0.41089 0.41391 0.42084 0.42497 0.42970 Eigenvalues --- 0.44026 0.45216 0.45580 0.46210 0.46382 Eigenvalues --- 0.46631 0.47178 0.47474 0.47844 0.49753 Eigenvalues --- 0.50297 0.52079 0.52447 0.52611 0.53458 Eigenvalues --- 0.53977 0.54752 0.55082 0.57035 0.57640 Eigenvalues --- 0.60902 0.67164 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-4.93904083D-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= 8.93653451D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003629 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 3.33857 -0.00000 0.00000 -0.00000 -0.00000 3.33857 R2 3.16845 -0.00000 0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 0.00000 0.00000 -0.00000 -0.00000 2.54961 R4 2.60348 0.00000 0.00000 0.00000 0.00000 2.60348 R5 1.82366 -0.00000 0.00000 -0.00000 -0.00000 1.82366 R6 2.66043 0.00000 0.00000 -0.00000 -0.00000 2.66043 R7 2.56481 -0.00000 0.00000 0.00000 0.00000 2.56481 R8 2.49036 -0.00000 0.00000 -0.00000 -0.00000 2.49036 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48893 -0.00000 0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 0.00000 0.00000 0.00000 0.00000 2.53972 R12 2.71945 0.00000 0.00000 -0.00000 -0.00000 2.71945 R13 2.53348 -0.00000 0.00000 -0.00000 -0.00000 2.53348 R14 2.51833 -0.00000 0.00000 0.00000 0.00000 2.51833 R15 2.19015 -0.00000 0.00000 0.00000 0.00000 2.19015 R16 2.03587 -0.00000 0.00000 -0.00000 -0.00000 2.03587 R17 2.03322 -0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92227 0.00000 0.00000 -0.00000 -0.00000 2.92227 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05588 0.00000 0.00000 -0.00000 -0.00000 2.05588 R21 2.93882 -0.00000 0.00000 -0.00000 -0.00000 2.93882 R22 2.78266 0.00000 0.00000 0.00000 0.00000 2.78266 R23 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R24 2.62786 0.00000 0.00000 0.00000 0.00000 2.62786 R25 2.61310 0.00000 0.00000 -0.00000 -0.00000 2.61310 R26 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R27 2.63003 0.00000 0.00000 0.00000 0.00000 2.63003 R28 2.61775 0.00000 0.00000 0.00000 0.00000 2.61775 R29 2.05252 -0.00000 0.00000 -0.00000 -0.00000 2.05252 R30 2.58171 0.00000 0.00000 0.00000 0.00000 2.58171 R31 2.60113 -0.00000 0.00000 0.00000 0.00000 2.60113 R32 2.04223 -0.00000 0.00000 0.00000 0.00000 2.04223 R33 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R34 2.03616 -0.00000 0.00000 -0.00000 -0.00000 2.03616 R35 2.77325 0.00000 0.00000 0.00000 0.00000 2.77325 R36 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R37 2.64207 0.00000 0.00000 0.00000 0.00000 2.64207 R38 2.61230 0.00000 0.00000 -0.00000 -0.00000 2.61230 R39 2.04110 -0.00000 0.00000 -0.00000 -0.00000 2.04110 R40 2.64058 0.00000 0.00000 -0.00000 -0.00000 2.64058 R41 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R42 2.64229 0.00000 0.00000 0.00000 0.00000 2.64229 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61004 0.00000 0.00000 -0.00000 -0.00000 2.61004 R45 2.04086 0.00000 0.00000 -0.00000 -0.00000 2.04086 R46 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 A1 1.55281 -0.00000 0.00000 0.00000 0.00000 1.55281 A2 1.90712 0.00000 0.00000 0.00000 0.00000 1.90712 A3 1.78887 -0.00000 0.00000 -0.00000 -0.00000 1.78887 A4 1.78510 0.00000 0.00000 0.00000 0.00000 1.78510 A5 1.91589 -0.00000 0.00000 -0.00000 -0.00000 1.91589 A6 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A7 2.25339 0.00000 0.00000 0.00000 0.00000 2.25339 A8 1.95723 -0.00000 0.00000 0.00000 0.00000 1.95723 A9 2.01034 -0.00000 0.00000 -0.00000 -0.00000 2.01034 A10 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 -0.00000 0.00000 -0.00000 -0.00000 2.12192 A12 1.92446 0.00000 0.00000 0.00000 0.00000 1.92446 A13 2.21970 -0.00000 0.00000 -0.00000 -0.00000 2.21970 A14 2.13902 -0.00000 0.00000 0.00000 0.00000 2.13902 A15 1.92989 0.00000 0.00000 -0.00000 -0.00000 1.92989 A16 1.87877 -0.00000 0.00000 0.00000 0.00000 1.87877 A17 1.91740 0.00000 0.00000 0.00000 0.00000 1.91740 A18 1.92798 -0.00000 0.00000 0.00000 0.00000 1.92798 A19 1.88826 -0.00000 0.00000 -0.00000 -0.00000 1.88826 A20 1.92181 -0.00000 0.00000 -0.00000 -0.00000 1.92181 A21 1.83125 0.00000 0.00000 -0.00000 -0.00000 1.83125 A22 1.95281 -0.00000 0.00000 -0.00000 -0.00000 1.95281 A23 1.95658 -0.00000 0.00000 0.00000 0.00000 1.95658 A24 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A25 1.94803 0.00000 0.00000 0.00000 0.00000 1.94803 A26 1.85764 -0.00000 0.00000 -0.00000 -0.00000 1.85764 A27 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A28 2.12566 0.00000 0.00000 0.00000 0.00000 2.12566 A29 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 A30 2.06487 0.00000 0.00000 -0.00000 -0.00000 2.06487 A31 2.13967 -0.00000 0.00000 0.00000 0.00000 2.13967 A32 2.07712 -0.00000 0.00000 0.00000 0.00000 2.07712 A33 2.06157 -0.00000 0.00000 0.00000 0.00000 2.06157 A34 2.08879 0.00000 0.00000 0.00000 0.00000 2.08879 A35 2.13195 0.00000 0.00000 -0.00000 -0.00000 2.13195 A36 2.08780 0.00000 0.00000 0.00000 0.00000 2.08780 A37 2.05453 -0.00000 0.00000 -0.00000 -0.00000 2.05453 A38 2.14004 -0.00000 0.00000 -0.00000 -0.00000 2.14004 A39 2.05210 -0.00000 0.00000 -0.00000 -0.00000 2.05210 A40 2.03362 0.00000 0.00000 -0.00000 -0.00000 2.03362 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.16342 0.00000 0.00000 0.00000 0.00000 2.16342 A43 2.22609 -0.00000 0.00000 -0.00000 -0.00000 2.22609 A44 2.04278 0.00000 0.00000 -0.00000 -0.00000 2.04278 A45 2.01429 0.00000 0.00000 0.00000 0.00000 2.01429 A46 1.96825 0.00000 0.00000 -0.00000 -0.00000 1.96825 A47 2.19335 0.00000 0.00000 0.00000 0.00000 2.19335 A48 2.12024 -0.00000 0.00000 0.00000 0.00000 2.12024 A49 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A50 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10017 A51 2.22961 0.00000 0.00000 0.00000 0.00000 2.22961 A52 1.99306 -0.00000 0.00000 -0.00000 -0.00000 1.99306 A53 2.10157 -0.00000 0.00000 -0.00000 -0.00000 2.10157 A54 2.18851 0.00000 0.00000 0.00000 0.00000 2.18851 A55 2.12087 0.00000 0.00000 0.00000 0.00000 2.12087 A56 2.07865 -0.00000 0.00000 -0.00000 -0.00000 2.07865 A57 2.08366 -0.00000 0.00000 -0.00000 -0.00000 2.08366 A58 2.10324 0.00000 0.00000 0.00000 0.00000 2.10324 A59 2.10828 0.00000 0.00000 0.00000 0.00000 2.10828 A60 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07165 A61 2.08848 0.00000 0.00000 0.00000 0.00000 2.08848 A62 2.09983 0.00000 0.00000 -0.00000 -0.00000 2.09983 A63 2.09488 -0.00000 0.00000 0.00000 0.00000 2.09488 A64 2.09907 -0.00000 0.00000 -0.00000 -0.00000 2.09907 A65 2.09150 0.00000 0.00000 0.00000 0.00000 2.09150 A66 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A67 2.08761 -0.00000 0.00000 0.00000 0.00000 2.08761 A68 2.09416 0.00000 0.00000 -0.00000 -0.00000 2.09416 A69 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A70 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A71 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A73 3.14200 0.00000 0.00000 -0.00000 -0.00000 3.14200 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00594 0.00000 0.00000 0.00000 0.00000 -0.00594 D2 3.08046 0.00000 0.00000 0.00000 0.00000 3.08046 D3 0.00231 -0.00000 0.00000 0.00000 0.00000 0.00231 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13793 D5 -2.84931 -0.00000 0.00000 -0.00000 -0.00000 -2.84932 D6 -0.76889 0.00000 0.00000 -0.00000 -0.00000 -0.76889 D7 1.31659 -0.00000 0.00000 -0.00000 -0.00000 1.31659 D8 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00314 D9 3.13666 0.00000 0.00000 0.00000 0.00000 3.13666 D10 -0.01124 0.00000 0.00000 0.00000 0.00000 -0.01124 D11 3.13337 0.00000 0.00000 0.00000 0.00000 3.13337 D12 -0.01275 -0.00000 0.00000 -0.00000 -0.00000 -0.01275 D13 -3.04142 -0.00000 0.00000 0.00000 0.00000 -3.04142 D14 0.00595 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12773 -0.00000 0.00000 -0.00000 -0.00000 -3.12773 D16 0.01589 -0.00000 0.00000 -0.00000 -0.00000 0.01588 D17 -3.12856 0.00000 0.00000 -0.00000 -0.00000 -3.12856 D18 3.03233 -0.00000 0.00000 -0.00000 -0.00000 3.03232 D19 -0.11212 -0.00000 0.00000 -0.00000 -0.00000 -0.11212 D20 1.76021 -0.00000 0.00000 -0.00000 -0.00000 1.76021 D21 -0.34728 -0.00000 0.00000 -0.00000 -0.00000 -0.34729 D22 -2.43999 -0.00000 0.00000 -0.00000 -0.00000 -2.43999 D23 -1.24429 -0.00000 0.00000 -0.00000 -0.00000 -1.24429 D24 2.93140 -0.00000 0.00000 -0.00000 -0.00000 2.93140 D25 0.83870 -0.00000 0.00000 -0.00000 -0.00000 0.83869 D26 0.00804 -0.00000 0.00000 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D45 0.10710 -0.00000 0.00000 -0.00000 -0.00000 0.10710 D46 -3.02570 -0.00000 0.00000 -0.00000 -0.00000 -3.02571 D47 -1.94156 -0.00000 0.00000 -0.00000 -0.00000 -1.94156 D48 1.20882 -0.00000 0.00000 -0.00000 -0.00000 1.20882 D49 2.24751 -0.00000 0.00000 -0.00000 -0.00000 2.24751 D50 -0.88530 -0.00000 0.00000 -0.00000 -0.00000 -0.88530 D51 -3.08673 -0.00000 0.00000 -0.00000 -0.00000 -3.08673 D52 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D53 -0.02846 0.00000 0.00000 0.00000 0.00000 -0.02846 D54 3.05321 0.00000 0.00000 0.00000 0.00000 3.05321 D55 0.03888 0.00000 0.00000 0.00000 0.00000 0.03888 D56 3.13427 0.00000 0.00000 0.00000 0.00000 3.13427 D57 -3.01772 0.00000 0.00000 0.00000 0.00000 -3.01772 D58 0.07767 -0.00000 0.00000 0.00000 0.00000 0.07767 D59 3.13592 0.00000 0.00000 0.00000 0.00000 3.13592 D60 -0.05089 0.00000 0.00000 -0.00000 -0.00000 -0.05089 D61 0.05206 -0.00000 0.00000 0.00000 0.00000 0.05206 D62 -3.13475 -0.00000 0.00000 -0.00000 -0.00000 -3.13475 D63 -3.10158 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0.00000 -0.00006 -0.00006 0.06307 D82 -3.07741 -0.00000 0.00000 -0.00006 -0.00006 -3.07747 D83 -3.13849 0.00000 0.00000 0.00000 0.00000 -3.13849 D84 0.00762 -0.00000 0.00000 -0.00000 -0.00000 0.00762 D85 0.00205 0.00000 0.00000 -0.00000 -0.00000 0.00205 D86 -3.13503 -0.00000 0.00000 -0.00001 -0.00001 -3.13504 D87 3.13865 0.00000 0.00000 -0.00000 -0.00000 3.13865 D88 -0.00152 -0.00000 0.00000 -0.00000 -0.00000 -0.00152 D89 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D90 3.14110 -0.00000 0.00000 0.00000 0.00000 3.14110 D91 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13655 0.00000 0.00000 0.00000 0.00000 3.13655 D94 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00379 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14090 0.00000 0.00000 -0.00000 -0.00000 3.14090 D97 3.13939 0.00000 0.00000 0.00000 0.00000 3.13939 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00193 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D106 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000224 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-6.856165D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233000 5.345030 7.761934 2 9 0 -0.190511 7.364943 1.404125 3 9 0 2.984914 10.101591 4.850505 4 8 0 2.750462 5.900376 5.089310 5 1 0 1.807523 5.708600 5.015881 6 7 0 4.881590 6.221713 1.538578 7 7 0 4.823719 8.230835 2.567273 8 7 0 4.701907 7.230232 3.467401 9 7 0 1.897492 7.717778 8.766772 10 7 0 -0.126129 9.166922 15.928867 11 6 0 4.932421 7.573726 1.431008 12 6 0 4.726904 6.044486 2.835253 13 6 0 4.432869 7.515272 4.852066 14 6 0 2.936214 7.293473 5.171724 15 6 0 2.054723 8.057728 4.143425 16 6 0 1.276309 7.346426 3.231460 17 6 0 0.556275 8.057435 2.289051 18 6 0 0.540317 9.448877 2.264298 19 6 0 1.343750 10.158557 3.141666 20 6 0 2.091765 9.443497 4.033642 21 6 0 2.580970 7.822247 6.499324 22 6 0 2.227456 7.106035 7.620356 23 6 0 1.797240 5.503446 9.373221 24 6 0 1.660104 6.849269 9.749259 25 6 0 1.279791 7.324116 11.084756 26 6 0 1.086425 6.437878 12.147338 27 6 0 0.724752 6.907746 13.396082 28 6 0 0.552445 8.280027 13.595319 29 6 0 0.745448 9.175296 12.538757 30 6 0 1.106552 8.695447 11.294975 31 6 0 0.178040 8.769365 14.883565 32 1 0 5.059801 8.087039 0.492427 33 1 0 4.632997 5.108156 3.356886 34 1 0 1.257851 6.267781 3.199762 35 1 0 -0.142561 9.934012 1.572895 36 1 0 2.587619 8.896364 6.618275 37 1 0 1.651102 4.629204 9.985859 38 1 0 1.220011 5.374653 12.011950 39 1 0 0.576683 6.220009 14.215258 40 1 0 0.611395 10.235039 12.697904 41 1 0 1.257399 9.376963 10.471302 42 1 0 4.710496 8.546201 5.035050 43 1 0 5.017473 6.852216 5.486241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097548 0.000000 3 F 5.627315 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802503 4.447515 4.551040 0.965040 0.000000 6 N 6.820100 5.201082 5.442398 4.153633 4.669562 7 N 6.482607 5.219692 3.477655 4.011247 4.631931 8 N 5.300236 5.311404 3.620186 2.864829 3.618095 9 N 2.598499 7.661123 4.711921 4.189777 4.256063 10 N 9.320469 14.636236 11.544795 11.680800 11.610007 11 C 7.234265 5.127255 4.677163 4.576486 5.108326 12 C 5.566056 5.288922 4.853439 3.001310 3.659335 13 C 4.244609 5.769449 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407840 1.951935 15 C 4.525939 3.608988 2.354272 2.456200 2.518072 16 C 5.044407 2.343300 3.623751 2.777732 2.479681 17 C 6.334114 1.349196 4.078959 4.160386 3.810282 18 C 7.066169 2.369977 3.618087 5.045522 4.813179 19 C 6.731099 3.630053 2.369978 4.889199 4.850761 20 C 5.542341 4.055062 1.377705 3.755267 3.872343 21 C 2.802119 5.818186 2.842039 2.389656 2.695612 22 C 1.766696 6.674963 4.149599 2.851902 2.985375 23 C 1.676672 8.421568 6.558084 4.406595 4.362179 24 C 2.557422 8.563408 6.027480 4.878976 4.871112 25 C 3.983282 9.791735 7.034749 6.335241 6.302352 26 C 4.662695 10.858483 8.382769 7.271430 7.204826 27 C 6.038254 12.035521 9.398715 8.609341 8.534525 28 C 6.742911 12.248044 9.257795 9.101989 9.044016 29 C 6.300936 11.319604 8.061169 8.380898 8.351027 30 C 4.997655 10.063872 6.858329 7.001795 6.988536 31 C 8.164960 13.557416 10.503126 10.525013 10.459192 32 H 8.267717 5.377582 5.230337 5.589801 6.057715 33 H 5.022006 5.672088 5.466395 2.678216 3.331080 34 H 4.755607 2.554570 4.517278 2.435830 1.978158 35 H 8.062646 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103328 2.176103 3.367521 3.652130 37 H 2.407666 9.193583 7.622200 5.176936 5.088246 38 H 4.369172 10.884704 8.760429 7.109262 7.028633 39 H 6.719699 12.885053 10.419446 9.386714 9.295431 40 H 7.134816 11.680323 8.199577 9.014190 8.996269 41 H 4.954691 9.399913 5.924757 6.578886 6.597056 42 H 4.880715 6.212798 2.330436 3.293185 4.059507 43 H 3.899189 6.636991 3.885086 2.490560 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961774 6.874577 6.015461 0.000000 10 N 15.518760 14.279686 13.503660 7.582260 0.000000 11 C 1.357237 1.317083 2.077985 7.940087 15.437458 12 C 1.317841 2.204837 1.343961 6.781474 14.308887 13 C 3.585227 2.425917 1.439071 4.668411 12.091647 14 C 4.258275 3.350297 2.454870 3.766078 11.340365 15 C 4.259971 3.190856 2.854705 4.638493 12.036738 16 C 4.138706 3.715837 3.435680 5.582422 12.903688 17 C 4.758301 4.280018 4.388512 6.623827 13.701869 18 C 5.457830 4.463514 4.867102 6.864458 13.683716 19 C 5.530366 4.019481 4.467484 6.156773 12.909547 20 C 4.938457 3.329318 3.468719 5.041663 12.103385 21 C 5.697680 4.545095 3.747187 2.370522 9.902162 22 C 6.694362 5.791321 4.835842 1.340661 8.877948 23 C 8.450489 7.932159 6.804234 2.298064 7.752219 24 C 8.842346 7.968570 6.989953 1.332645 6.837375 25 C 10.262444 9.269794 8.351275 2.430962 5.370098 26 C 11.269242 10.438376 9.436146 3.704619 4.818498 27 C 12.583733 11.653977 10.700489 4.843757 3.498982 28 C 12.974712 11.826411 10.995218 5.043822 2.586985 29 C 12.117560 10.814564 10.085948 4.204692 3.500366 30 C 10.749770 9.497682 8.737525 2.823692 4.818168 31 C 14.377156 13.174346 12.375909 6.440304 1.158976 32 H 2.146073 2.093179 3.116517 8.865739 16.320040 33 H 2.146638 3.226606 2.126069 6.599998 14.041993 34 H 3.986620 4.119349 3.586010 5.788197 13.128234 35 H 6.246954 5.343551 5.862461 7.799062 14.376461 36 H 6.182182 4.674792 4.144178 2.545856 9.701792 37 H 9.183066 8.835873 7.652650 3.329590 7.685621 38 H 11.127273 10.504590 9.411487 4.059606 5.615660 39 H 13.387698 12.560107 11.556576 5.802917 3.480617 40 H 12.604440 11.153035 10.533914 4.841947 3.481945 41 H 10.143172 8.746766 8.094919 2.463339 5.634117 42 H 4.202122 2.490420 2.046795 4.746054 11.935388 43 H 4.000006 3.233961 2.078026 4.609269 11.868569 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513405 0.000000 14 C 4.249275 3.197754 1.546399 0.000000 15 C 3.984045 3.592354 2.540081 1.555157 0.000000 16 C 4.081722 3.709263 3.552287 2.553961 1.394116 17 C 4.485629 4.663094 4.678778 3.815436 2.384124 18 C 4.847798 5.426175 5.058393 4.340417 2.785649 19 C 4.741968 5.335279 4.410792 3.855618 2.433616 20 C 4.282415 4.464680 3.141439 2.575060 1.390604 21 C 5.592755 4.603355 2.497443 1.472522 2.425417 22 C 6.770790 5.501939 3.562969 2.556026 3.608962 23 C 8.786021 7.184753 5.606677 4.706807 5.825927 24 C 8.968066 7.606340 5.666947 4.772798 5.748171 25 C 10.324672 9.031851 6.987479 6.140734 7.022875 26 C 11.442096 10.006136 8.098176 7.267252 8.223390 27 C 12.700827 11.326674 9.333778 8.525222 9.418224 28 C 12.948108 11.755967 9.596197 8.809801 9.573116 29 C 11.978224 10.945864 8.685503 7.912894 8.569992 30 C 10.639238 9.576086 7.346310 6.542736 7.242263 31 C 14.317995 13.163546 10.968468 10.203217 10.926069 32 H 1.077335 3.125969 4.441443 5.199537 4.728756 33 H 3.142880 1.075933 2.840743 3.308824 3.995762 34 H 4.282108 3.495290 3.790393 2.785244 2.174722 35 H 5.598797 6.358746 6.126812 5.422442 3.867315 36 H 5.844245 5.198172 2.903765 2.187073 2.666865 37 H 9.624071 7.911684 6.513328 5.650286 6.786142 38 H 11.426909 9.846763 8.134411 7.308619 8.355197 39 H 13.573579 12.114439 10.208684 9.407721 10.344256 40 H 12.357055 11.479113 9.141005 8.408387 8.944439 41 H 9.923929 9.025082 6.717538 5.936740 6.512921 42 H 3.739528 3.331358 1.083224 2.176254 2.843718 43 H 4.119797 2.786502 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550701 4.677724 4.974498 4.273515 2.991214 22 C 4.497208 5.667523 6.084629 5.491584 4.283300 23 C 6.433442 7.632058 8.226972 7.791534 6.642429 24 C 6.547989 7.637592 8.002283 7.396740 6.291632 25 C 7.853328 8.855826 9.102851 8.433909 7.407381 26 C 8.964061 10.004491 10.345957 9.747400 8.710713 27 C 10.189023 11.167645 11.419631 10.775156 9.795613 28 C 10.430971 11.308459 11.391154 10.650535 9.754427 29 C 9.500123 10.312219 10.280147 9.467317 8.615189 30 C 8.177343 9.045249 9.079725 8.286942 7.365948 31 C 11.789932 12.620289 12.642740 11.881117 11.038009 32 H 4.729231 4.848760 5.041812 5.011855 4.815539 33 H 4.036451 5.143751 6.065116 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948715 4.855135 4.842915 3.902198 2.688039 37 H 7.290108 8.496603 9.169820 8.804044 7.668148 38 H 8.999337 10.108048 10.586690 10.078839 8.998270 39 H 11.063548 12.066936 12.379513 11.778158 10.786643 40 H 9.919665 10.634341 10.463423 9.584565 8.825388 41 H 7.519225 8.317569 8.238585 7.371697 6.491846 42 H 4.060300 5.003694 5.087463 4.185639 2.943758 43 H 4.395974 5.619329 6.096597 5.470390 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515219 2.218117 1.404084 0.000000 25 C 4.792430 3.598290 2.551851 1.467539 0.000000 26 C 6.004183 4.716137 3.012333 2.499826 1.397100 27 C 7.200495 5.971302 4.393825 3.765318 2.413226 28 C 7.394432 6.315386 5.204328 4.250430 2.783114 29 C 6.455590 5.537946 4.960783 3.745437 2.413816 30 C 5.092608 4.157580 3.789335 2.470634 1.398124 31 C 8.773062 7.727935 6.606961 5.678414 4.211123 32 H 6.503655 7.732524 9.807536 9.938760 11.272442 33 H 4.631632 5.287280 6.662887 7.261680 8.710594 34 H 3.879963 4.602658 6.243937 6.587553 7.955467 35 H 6.012227 7.084224 9.178117 8.922902 9.965447 36 H 1.080704 2.083065 4.441432 3.854082 4.912416 37 H 4.818309 3.473108 1.077488 2.232655 2.933939 38 H 6.183201 4.826875 2.704195 2.736411 2.159554 39 H 8.131419 6.855860 5.044655 4.638417 3.393148 40 H 6.937088 6.179305 5.903196 4.610612 3.394477 41 H 4.466049 3.771739 4.062185 2.659465 2.142663 42 H 2.683857 3.863079 6.046913 5.865854 7.061315 43 H 2.811377 3.521798 5.224719 5.426348 6.748060 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785012 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423542 13.663370 13.857824 12.841807 11.519261 33 H 9.571749 10.922379 11.468966 10.768538 9.397751 34 H 8.950835 10.230283 10.611990 9.794541 8.452746 35 H 11.205008 12.235124 12.155549 11.027889 9.879938 36 H 6.234443 7.305036 7.293898 6.206731 4.909730 37 H 2.874396 4.204699 5.250119 5.291923 4.306349 38 H 1.080104 2.124024 3.375485 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387705 3.864593 3.385219 2.139423 1.079656 42 H 8.256123 9.406251 9.520423 8.510170 7.224774 43 H 7.745645 8.999784 9.366550 8.566497 7.241145 31 32 33 34 35 31 C 0.000000 32 H 15.211904 0.000000 33 H 12.888577 4.154640 0.000000 34 H 11.997299 5.009410 3.572258 0.000000 35 H 13.365371 5.625236 7.019790 4.248423 0.000000 36 H 8.610298 6.655276 5.400994 4.512644 5.829790 37 H 6.580149 10.663072 7.284530 6.992188 10.106245 38 H 4.566831 12.441882 9.307504 8.857413 11.472499 39 H 2.665477 14.556793 11.644489 11.036640 13.196230 40 H 2.667042 13.167228 11.389154 10.313668 11.154591 41 H 4.582822 10.756399 8.957248 7.908369 9.025068 42 H 10.843718 4.579111 3.826537 4.525509 6.120841 43 H 10.742685 5.144391 2.779158 4.438953 7.172008 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585176 2.201494 0.000000 39 H 8.301861 4.644658 2.446030 0.000000 40 H 6.531417 6.313601 4.946140 4.292323 0.000000 41 H 4.104422 4.788723 4.288762 4.944385 2.472119 42 H 2.671296 7.015217 8.421362 10.333238 8.852917 43 H 3.371087 6.043244 7.693425 9.814073 9.103027 41 42 43 41 H 0.000000 42 H 6.493604 0.000000 43 H 6.735231 1.779717 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): 0.3356619 0.0584122 0.0556087 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 2821.9892840831 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 = 2821.9540939584 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= 0.000055 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 914. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 2396 2240. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2937. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 3313 2645. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.57D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001181 -0.000000246 -0.000000584 2 9 -0.000001737 0.000002896 0.000000629 3 9 0.000001002 -0.000000042 0.000000365 4 8 -0.000001604 0.000000065 -0.000000587 5 1 -0.000001771 0.000000710 -0.000000372 6 7 -0.000002402 -0.000000428 -0.000001125 7 7 -0.000000820 -0.000000632 -0.000000607 8 7 -0.000001228 -0.000000803 -0.000000840 9 7 0.000000639 -0.000000279 0.000000103 10 7 0.000003637 -0.000000760 0.000001057 11 6 -0.000001637 -0.000000425 -0.000000807 12 6 -0.000002203 -0.000000644 -0.000001112 13 6 -0.000000646 -0.000000957 -0.000000662 14 6 -0.000000691 -0.000000094 -0.000000270 15 6 -0.000000512 0.000000802 0.000000132 16 6 -0.000001246 0.000001481 0.000000175 17 6 -0.000001029 0.000002192 0.000000586 18 6 -0.000000132 0.000002214 0.000000945 19 6 0.000000581 0.000001385 0.000000897 20 6 0.000000390 0.000000823 0.000000476 21 6 0.000000033 -0.000000179 -0.000000086 22 6 -0.000000107 -0.000000210 -0.000000159 23 6 -0.000000677 -0.000000377 -0.000000393 24 6 0.000000329 -0.000000391 -0.000000018 25 6 0.000001053 -0.000000464 0.000000199 26 6 0.000000778 -0.000000601 0.000000030 27 6 0.000001455 -0.000000665 0.000000248 28 6 0.000002387 -0.000000623 0.000000623 29 6 0.000002639 -0.000000489 0.000000812 30 6 0.000001979 -0.000000407 0.000000585 31 6 0.000003070 -0.000000695 0.000000866 32 1 -0.000001534 -0.000000279 -0.000000718 33 1 -0.000002638 -0.000000716 -0.000001332 34 1 -0.000001932 0.000001508 -0.000000068 35 1 -0.000000034 0.000002821 0.000001246 36 1 0.000000769 -0.000000195 0.000000205 37 1 -0.000001025 -0.000000437 -0.000000569 38 1 0.000000063 -0.000000667 -0.000000286 39 1 0.000001238 -0.000000788 0.000000123 40 1 0.000003382 -0.000000438 0.000001106 41 1 0.000002178 -0.000000298 0.000000700 42 1 0.000000073 -0.000001175 -0.000000500 43 1 -0.000000888 -0.000001490 -0.000001014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003637 RMS 0.000001160 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 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= 2.50D-11 DEPred=-6.86D-12 R=-3.65D+00 Trust test=-3.65D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00089 0.00346 0.00512 0.00618 0.00961 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01973 0.02088 0.02119 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02326 0.02383 0.02478 0.02504 0.02517 Eigenvalues --- 0.02724 0.02939 0.03939 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07141 0.07338 Eigenvalues --- 0.07947 0.08365 0.09125 0.11870 0.12707 Eigenvalues --- 0.14211 0.15808 0.15870 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16099 Eigenvalues --- 0.16142 0.16756 0.20178 0.21427 0.22088 Eigenvalues --- 0.22718 0.23006 0.23188 0.23739 0.23818 Eigenvalues --- 0.24025 0.24399 0.24804 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33117 0.34248 0.34730 Eigenvalues --- 0.34949 0.35365 0.35519 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38014 0.40979 Eigenvalues --- 0.41089 0.41391 0.42084 0.42497 0.42970 Eigenvalues --- 0.44026 0.45216 0.45580 0.46210 0.46382 Eigenvalues --- 0.46631 0.47178 0.47474 0.47844 0.49753 Eigenvalues --- 0.50297 0.52079 0.52447 0.52611 0.53458 Eigenvalues --- 0.53977 0.54752 0.55082 0.57035 0.57640 Eigenvalues --- 0.60902 0.67164 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-6.34777745D-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= 8.93653451D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004129 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 3.33857 0.00000 0.00000 0.00000 0.00000 3.33857 R2 3.16845 0.00000 0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 -0.00000 0.00000 0.00000 0.00000 2.54961 R4 2.60348 -0.00000 0.00000 -0.00000 -0.00000 2.60348 R5 1.82366 0.00000 0.00000 0.00000 0.00000 1.82366 R6 2.66043 -0.00000 0.00000 0.00000 0.00000 2.66043 R7 2.56481 0.00000 0.00000 -0.00000 -0.00000 2.56481 R8 2.49036 0.00000 0.00000 0.00000 0.00000 2.49036 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48893 0.00000 0.00000 0.00000 0.00000 2.48893 R11 2.53972 -0.00000 0.00000 -0.00000 -0.00000 2.53972 R12 2.71945 0.00000 0.00000 0.00000 0.00000 2.71945 R13 2.53348 0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.51833 0.00000 0.00000 -0.00000 -0.00000 2.51833 R15 2.19015 0.00000 0.00000 -0.00000 -0.00000 2.19015 R16 2.03587 0.00000 0.00000 0.00000 0.00000 2.03587 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92227 -0.00000 0.00000 0.00000 0.00000 2.92227 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05588 -0.00000 0.00000 0.00000 0.00000 2.05588 R21 2.93882 0.00000 0.00000 0.00000 0.00000 2.93882 R22 2.78266 -0.00000 0.00000 -0.00000 -0.00000 2.78266 R23 2.63450 0.00000 0.00000 -0.00000 -0.00000 2.63450 R24 2.62786 -0.00000 0.00000 -0.00000 -0.00000 2.62786 R25 2.61310 -0.00000 0.00000 0.00000 0.00000 2.61310 R26 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R27 2.63003 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R28 2.61775 -0.00000 0.00000 -0.00000 -0.00000 2.61775 R29 2.05252 0.00000 0.00000 0.00000 0.00000 2.05252 R30 2.58171 -0.00000 0.00000 -0.00000 -0.00000 2.58171 R31 2.60113 0.00000 0.00000 -0.00000 -0.00000 2.60113 R32 2.04223 0.00000 0.00000 -0.00000 -0.00000 2.04223 R33 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R34 2.03616 0.00000 0.00000 0.00000 0.00000 2.03616 R35 2.77325 -0.00000 0.00000 -0.00000 -0.00000 2.77325 R36 2.64014 -0.00000 0.00000 -0.00000 -0.00000 2.64014 R37 2.64207 -0.00000 0.00000 -0.00000 -0.00000 2.64207 R38 2.61230 -0.00000 0.00000 0.00000 0.00000 2.61230 R39 2.04110 0.00000 0.00000 0.00000 0.00000 2.04110 R40 2.64058 -0.00000 0.00000 0.00000 0.00000 2.64058 R41 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R42 2.64229 -0.00000 0.00000 -0.00000 -0.00000 2.64229 R43 2.69855 -0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61004 -0.00000 0.00000 0.00000 0.00000 2.61004 R45 2.04086 -0.00000 0.00000 0.00000 0.00000 2.04086 R46 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 A1 1.55281 0.00000 0.00000 -0.00000 -0.00000 1.55281 A2 1.90712 -0.00000 0.00000 -0.00000 -0.00000 1.90712 A3 1.78887 0.00000 0.00000 0.00000 0.00000 1.78887 A4 1.78510 -0.00000 0.00000 -0.00000 -0.00000 1.78510 A5 1.91589 0.00000 0.00000 0.00000 0.00000 1.91589 A6 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A7 2.25339 -0.00000 0.00000 -0.00000 -0.00000 2.25339 A8 1.95723 0.00000 0.00000 -0.00000 -0.00000 1.95723 A9 2.01034 0.00000 0.00000 0.00000 0.00000 2.01034 A10 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A11 2.12192 0.00000 0.00000 0.00000 0.00000 2.12192 A12 1.92446 -0.00000 0.00000 -0.00000 -0.00000 1.92446 A13 2.21970 0.00000 0.00000 0.00000 0.00000 2.21970 A14 2.13902 0.00000 0.00000 -0.00000 -0.00000 2.13902 A15 1.92989 -0.00000 0.00000 0.00000 0.00000 1.92989 A16 1.87877 0.00000 0.00000 -0.00000 -0.00000 1.87877 A17 1.91740 -0.00000 0.00000 -0.00000 -0.00000 1.91740 A18 1.92798 0.00000 0.00000 -0.00000 -0.00000 1.92798 A19 1.88826 0.00000 0.00000 0.00000 0.00000 1.88826 A20 1.92181 0.00000 0.00000 0.00000 0.00000 1.92181 A21 1.83125 -0.00000 0.00000 0.00000 0.00000 1.83125 A22 1.95281 0.00000 0.00000 0.00000 0.00000 1.95281 A23 1.95658 0.00000 0.00000 -0.00000 -0.00000 1.95658 A24 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A25 1.94803 -0.00000 0.00000 -0.00000 -0.00000 1.94803 A26 1.85764 -0.00000 0.00000 0.00000 0.00000 1.85764 A27 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A28 2.12566 -0.00000 0.00000 -0.00000 -0.00000 2.12566 A29 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 A30 2.06487 -0.00000 0.00000 0.00000 0.00000 2.06487 A31 2.13967 0.00000 0.00000 -0.00000 -0.00000 2.13967 A32 2.07712 0.00000 0.00000 -0.00000 -0.00000 2.07712 A33 2.06157 0.00000 0.00000 -0.00000 -0.00000 2.06157 A34 2.08879 -0.00000 0.00000 -0.00000 -0.00000 2.08879 A35 2.13195 -0.00000 0.00000 0.00000 0.00000 2.13195 A36 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A37 2.05453 0.00000 0.00000 0.00000 0.00000 2.05453 A38 2.14004 0.00000 0.00000 0.00000 0.00000 2.14004 A39 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 A40 2.03362 -0.00000 0.00000 0.00000 0.00000 2.03362 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.16342 -0.00000 0.00000 -0.00000 -0.00000 2.16342 A43 2.22609 0.00000 0.00000 0.00000 0.00000 2.22609 A44 2.04278 -0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01429 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2.09488 A64 2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A65 2.09150 -0.00000 0.00000 -0.00000 -0.00000 2.09150 A66 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A67 2.08761 -0.00000 0.00000 -0.00000 -0.00000 2.08761 A68 2.09416 -0.00000 0.00000 0.00000 0.00000 2.09416 A69 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A70 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A71 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A72 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A73 3.14200 -0.00000 0.00000 0.00000 0.00000 3.14200 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00594 -0.00000 0.00000 -0.00000 -0.00000 -0.00594 D2 3.08046 -0.00000 0.00000 -0.00000 -0.00000 3.08046 D3 0.00231 0.00000 0.00000 -0.00000 -0.00000 0.00231 D4 3.13793 0.00000 0.00000 -0.00001 -0.00001 3.13792 D5 -2.84932 0.00000 0.00000 0.00000 0.00000 -2.84931 D6 -0.76889 -0.00000 0.00000 0.00000 0.00000 -0.76889 D7 1.31659 0.00000 0.00000 0.00000 0.00000 1.31659 D8 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D9 3.13666 -0.00000 0.00000 -0.00000 -0.00000 3.13666 D10 -0.01124 -0.00000 0.00000 -0.00000 -0.00000 -0.01124 D11 3.13337 -0.00000 0.00000 -0.00000 -0.00000 3.13337 D12 -0.01275 0.00000 0.00000 0.00000 0.00000 -0.01275 D13 -3.04142 0.00000 0.00000 -0.00000 -0.00000 -3.04142 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00595 D15 -3.12773 0.00000 0.00000 0.00000 0.00000 -3.12773 D16 0.01588 0.00000 0.00000 0.00000 0.00000 0.01589 D17 -3.12856 -0.00000 0.00000 0.00000 0.00000 -3.12856 D18 3.03232 0.00000 0.00000 0.00000 0.00000 3.03233 D19 -0.11212 0.00000 0.00000 0.00000 0.00000 -0.11212 D20 1.76021 0.00000 0.00000 0.00000 0.00000 1.76021 D21 -0.34729 0.00000 0.00000 0.00000 0.00000 -0.34728 D22 -2.43999 0.00000 0.00000 0.00000 0.00000 -2.43999 D23 -1.24429 0.00000 0.00000 0.00000 0.00000 -1.24429 D24 2.93140 0.00000 0.00000 0.00000 0.00000 2.93140 D25 0.83869 0.00000 0.00000 0.00000 0.00000 0.83870 D26 0.00804 0.00000 0.00000 0.00000 0.00000 0.00804 D27 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D45 0.10710 0.00000 0.00000 0.00000 0.00000 0.10711 D46 -3.02571 0.00000 0.00000 0.00000 0.00000 -3.02570 D47 -1.94156 0.00000 0.00000 0.00000 0.00000 -1.94156 D48 1.20882 0.00000 0.00000 0.00000 0.00000 1.20882 D49 2.24751 0.00000 0.00000 0.00000 0.00000 2.24751 D50 -0.88530 0.00000 0.00000 0.00000 0.00000 -0.88530 D51 -3.08673 0.00000 0.00000 0.00000 0.00000 -3.08673 D52 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D53 -0.02846 0.00000 0.00000 -0.00000 -0.00000 -0.02846 D54 3.05321 -0.00000 0.00000 -0.00000 -0.00000 3.05321 D55 0.03888 -0.00000 0.00000 -0.00000 -0.00000 0.03888 D56 3.13427 -0.00000 0.00000 -0.00000 -0.00000 3.13427 D57 -3.01772 -0.00000 0.00000 -0.00000 -0.00000 -3.01772 D58 0.07767 0.00000 0.00000 -0.00000 -0.00000 0.07767 D59 3.13592 -0.00000 0.00000 -0.00000 -0.00000 3.13592 D60 -0.05089 -0.00000 0.00000 0.00000 0.00000 -0.05089 D61 0.05206 0.00000 0.00000 -0.00000 -0.00000 0.05206 D62 -3.13475 0.00000 0.00000 0.00000 0.00000 -3.13475 D63 -3.10158 0.00000 0.00000 0.00000 0.00000 -3.10158 D64 0.08206 0.00000 0.00000 -0.00000 -0.00000 0.08206 D65 0.08592 0.00000 0.00000 -0.00000 -0.00000 0.08592 D66 -3.01363 -0.00000 0.00000 -0.00000 -0.00000 -3.01363 D67 -0.03782 0.00000 0.00000 0.00000 0.00000 -0.03782 D68 3.05958 0.00000 0.00000 0.00000 0.00000 3.05958 D69 3.05048 -0.00000 0.00000 0.00000 0.00000 3.05048 D70 -0.04363 -0.00000 0.00000 0.00000 0.00000 -0.04363 D71 0.08518 0.00000 0.00000 -0.00000 -0.00000 0.08517 D72 -3.11610 -0.00000 0.00000 -0.00000 -0.00000 -3.11610 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01683 0.00000 0.00000 -0.00000 -0.00000 0.01683 D75 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D76 3.13365 0.00000 0.00000 -0.00000 -0.00000 3.13365 D77 -3.13333 -0.00000 0.00000 0.00001 0.00001 -3.13332 D78 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00141 D79 -3.08876 0.00000 0.00000 0.00007 0.00007 -3.08869 D80 0.05389 0.00000 0.00000 0.00006 0.00006 0.05395 D81 0.06307 0.00000 0.00000 0.00007 0.00007 0.06314 D82 -3.07747 0.00000 0.00000 0.00007 0.00007 -3.07740 D83 -3.13849 -0.00000 0.00000 -0.00000 -0.00000 -3.13849 D84 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D85 0.00205 -0.00000 0.00000 0.00000 0.00000 0.00205 D86 -3.13504 0.00000 0.00000 0.00001 0.00001 -3.13503 D87 3.13865 -0.00000 0.00000 0.00000 0.00000 3.13865 D88 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D89 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D90 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D91 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13655 -0.00000 0.00000 -0.00001 -0.00001 3.13654 D94 -0.00379 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D97 3.13939 -0.00000 0.00000 -0.00000 -0.00000 3.13939 D98 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D106 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 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 0.000041 0.000004 NO Predicted change in Energy=-8.869926D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232973 5.345029 7.761929 2 9 0 -0.190501 7.364973 1.404109 3 9 0 2.984929 10.101590 4.850510 4 8 0 2.750442 5.900376 5.089306 5 1 0 1.807502 5.708608 5.015872 6 7 0 4.881588 6.221698 1.538584 7 7 0 4.823732 8.230819 2.567281 8 7 0 4.701905 7.230217 3.467407 9 7 0 1.897485 7.717779 8.766771 10 7 0 -0.126111 9.166916 15.928875 11 6 0 4.932433 7.573710 1.431016 12 6 0 4.726893 6.044471 2.835259 13 6 0 4.432863 7.515258 4.852071 14 6 0 2.936206 7.293471 5.171723 15 6 0 2.054725 8.057735 4.143421 16 6 0 1.276309 7.346442 3.231452 17 6 0 0.556286 8.057458 2.289040 18 6 0 0.540339 9.448900 2.264290 19 6 0 1.343774 10.158572 3.141662 20 6 0 2.091779 9.443504 4.033641 21 6 0 2.580962 7.822246 6.499323 22 6 0 2.227443 7.106036 7.620354 23 6 0 1.797217 5.503446 9.373217 24 6 0 1.660094 6.849270 9.749258 25 6 0 1.279787 7.324117 11.084756 26 6 0 1.086495 6.437883 12.147356 27 6 0 0.724828 6.907750 13.396102 28 6 0 0.552452 8.280024 13.595323 29 6 0 0.745381 9.175289 12.538744 30 6 0 1.106480 8.695441 11.294960 31 6 0 0.178053 8.769361 14.883572 32 1 0 5.059822 8.087023 0.492435 33 1 0 4.632974 5.108142 3.356890 34 1 0 1.257843 6.267797 3.199751 35 1 0 -0.142531 9.934042 1.572883 36 1 0 2.587619 8.896363 6.618275 37 1 0 1.651069 4.629206 9.985855 38 1 0 1.220140 5.374663 12.011980 39 1 0 0.576818 6.220016 14.215292 40 1 0 0.611275 10.235027 12.697879 41 1 0 1.257270 9.376953 10.471273 42 1 0 4.710498 8.546185 5.035056 43 1 0 5.017459 6.852197 5.486248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097554 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802507 4.447516 4.551040 0.965040 0.000000 6 N 6.820098 5.201082 5.442402 4.153632 4.669561 7 N 6.482606 5.219692 3.477660 4.011248 4.631931 8 N 5.300233 5.311403 3.620188 2.864829 3.618094 9 N 2.598499 7.661132 4.711920 4.189777 4.256066 10 N 9.320467 14.636256 11.544798 11.680800 11.610012 11 C 7.234263 5.127255 4.677167 4.576486 5.108326 12 C 5.566052 5.288921 4.853441 3.001309 3.659334 13 C 4.244606 5.769448 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407841 1.951935 15 C 4.525941 3.608988 2.354272 2.456200 2.518072 16 C 5.044411 2.343300 3.623751 2.777733 2.479682 17 C 6.334119 1.349196 4.078959 4.160386 3.810282 18 C 7.066173 2.369977 3.618088 5.045523 4.813179 19 C 6.731102 3.630053 2.369978 4.889199 4.850761 20 C 5.542343 4.055062 1.377704 3.755267 3.872343 21 C 2.802119 5.818188 2.842038 2.389656 2.695613 22 C 1.766697 6.674968 4.149598 2.851902 2.985377 23 C 1.676672 8.421579 6.558084 4.406595 4.362184 24 C 2.557422 8.563420 6.027479 4.878976 4.871116 25 C 3.983281 9.791749 7.034749 6.335241 6.302357 26 C 4.662693 10.858525 8.382765 7.271430 7.204842 27 C 6.038253 12.035563 9.398713 8.609342 8.534540 28 C 6.742910 12.248061 9.257797 9.101989 9.044020 29 C 6.300934 11.319594 8.061175 8.380897 8.351022 30 C 4.997654 10.063858 6.858335 7.001795 6.988529 31 C 8.164958 13.557435 10.503129 10.525013 10.459197 32 H 8.267717 5.377583 5.230342 5.589802 6.057716 33 H 5.022000 5.672086 5.466395 2.678214 3.331077 34 H 4.755612 2.554570 4.517278 2.435830 1.978159 35 H 8.062651 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103329 2.176102 3.367520 3.652130 37 H 2.407667 9.193593 7.622200 5.176937 5.088252 38 H 4.369170 10.884768 8.760420 7.109262 7.028658 39 H 6.719698 12.885112 10.419441 9.386715 9.295453 40 H 7.134815 11.680295 8.199587 9.014189 8.996257 41 H 4.954690 9.399871 5.924768 6.578884 6.597038 42 H 4.880713 6.212796 2.330436 3.293185 4.059507 43 H 3.899184 6.636991 3.885086 2.490561 3.439895 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961772 6.874577 6.015459 0.000000 10 N 15.518758 14.279686 13.503656 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781471 14.308882 13 C 3.585227 2.425917 1.439071 4.668408 12.091642 14 C 4.258276 3.350298 2.454870 3.766078 11.340366 15 C 4.259973 3.190858 2.854705 4.638497 12.036746 16 C 4.138706 3.715838 3.435679 5.582428 12.903700 17 C 4.758302 4.280019 4.388511 6.623835 13.701885 18 C 5.457832 4.463516 4.867101 6.864465 13.683734 19 C 5.530368 4.019484 4.467484 6.156778 12.909561 20 C 4.938460 3.329322 3.468720 5.041666 12.103394 21 C 5.697681 4.545096 3.747187 2.370522 9.902164 22 C 6.694361 5.791322 4.835841 1.340661 8.877948 23 C 8.450486 7.932157 6.804230 2.298064 7.752216 24 C 8.842343 7.968568 6.989949 1.332645 6.837374 25 C 10.262441 9.269792 8.351270 2.430962 5.370098 26 C 11.269228 10.438362 9.436127 3.704618 4.818498 27 C 12.583722 11.653964 10.700472 4.843756 3.498982 28 C 12.974710 11.826410 10.995214 5.043823 2.586985 29 C 12.117567 10.814575 10.085957 4.204695 3.500366 30 C 10.749777 9.497695 8.737536 2.823694 4.818168 31 C 14.377153 13.174346 12.375905 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865740 16.320041 33 H 2.146638 3.226606 2.126069 6.599994 14.041985 34 H 3.986619 4.119349 3.586008 5.788203 13.128245 35 H 6.246955 5.343552 5.862461 7.799071 14.376483 36 H 6.182183 4.674794 4.144178 2.545855 9.701794 37 H 9.183064 8.835873 7.652648 3.329589 7.685615 38 H 11.127250 10.504563 9.411455 4.059602 5.615661 39 H 13.387680 12.560086 11.556551 5.802916 3.480617 40 H 12.604454 11.153056 10.533933 4.841951 3.481944 41 H 10.143188 8.746792 8.094944 2.463344 5.634118 42 H 4.202122 2.490420 2.046795 4.746051 11.935384 43 H 4.000006 3.233960 2.078026 4.609262 11.868559 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249277 3.197754 1.546400 0.000000 15 C 3.984047 3.592354 2.540080 1.555157 0.000000 16 C 4.081723 3.709262 3.552287 2.553961 1.394116 17 C 4.485630 4.663093 4.678778 3.815436 2.384124 18 C 4.847801 5.426175 5.058392 4.340417 2.785649 19 C 4.741972 5.335279 4.410791 3.855618 2.433616 20 C 4.282418 4.464681 3.141439 2.575060 1.390604 21 C 5.592756 4.603354 2.497442 1.472522 2.425418 22 C 6.770790 5.501937 3.562967 2.556026 3.608964 23 C 8.786019 7.184748 5.606672 4.706807 5.825930 24 C 8.968064 7.606336 5.666941 4.772798 5.748176 25 C 10.324671 9.031846 6.987473 6.140734 7.022881 26 C 11.442084 10.006119 8.098154 7.267249 8.223403 27 C 12.700816 11.326658 9.333758 8.525220 9.418237 28 C 12.948108 11.755962 9.596192 8.809801 9.573123 29 C 11.978234 10.945870 8.685514 7.912897 8.569991 30 C 10.639248 9.576094 7.346323 6.542739 7.242260 31 C 14.317995 13.163542 10.968463 10.203218 10.926076 32 H 1.077335 3.125969 4.441443 5.199539 4.728760 33 H 3.142880 1.075933 2.840743 3.308822 3.995760 34 H 4.282108 3.495288 3.790393 2.785244 2.174722 35 H 5.598799 6.358745 6.126811 5.422442 3.867315 36 H 5.844247 5.198172 2.903765 2.187073 2.666866 37 H 9.624070 7.911681 6.513325 5.650287 6.786146 38 H 11.426886 9.846734 8.134373 7.308612 8.355215 39 H 13.573562 12.114417 10.208655 9.407717 10.344273 40 H 12.357072 11.479127 9.141027 8.408393 8.944433 41 H 9.923949 9.025101 6.717569 5.936746 6.512909 42 H 3.739528 3.331359 1.083224 2.176254 2.843717 43 H 4.119796 2.786503 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550703 4.677725 4.974500 4.273516 2.991215 22 C 4.497212 5.667528 6.084633 5.491587 4.283302 23 C 6.433449 7.632067 8.226980 7.791539 6.642432 24 C 6.547997 7.637601 8.002292 7.396746 6.291636 25 C 7.853337 8.855838 9.102863 8.433918 7.407386 26 C 8.964087 10.004526 10.345990 9.747422 8.710725 27 C 10.189048 11.167679 11.419664 10.775178 9.795626 28 C 10.430982 11.308474 11.391169 10.650547 9.754434 29 C 9.500118 10.312212 10.280142 9.467315 8.615190 30 C 8.177335 9.045237 9.079715 8.286937 7.365946 31 C 11.789944 12.620305 12.642757 11.881130 11.038017 32 H 4.729233 4.848763 5.041816 5.011859 4.815544 33 H 4.036449 5.143749 6.065115 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948716 4.855136 4.842916 3.902199 2.688040 37 H 7.290115 8.496612 9.169827 8.804049 7.668151 38 H 8.999375 10.108098 10.586737 10.078869 8.998284 39 H 11.063583 12.066983 12.379559 11.778188 10.786658 40 H 9.919649 10.634319 10.463403 9.584554 8.825385 41 H 7.519199 8.317535 8.238552 7.371676 6.491837 42 H 4.060299 5.003692 5.087462 4.185638 2.943757 43 H 4.395974 5.619329 6.096596 5.470389 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792431 3.598290 2.551850 1.467538 0.000000 26 C 6.004179 4.716135 3.012332 2.499826 1.397100 27 C 7.200493 5.971300 4.393824 3.765317 2.413226 28 C 7.394433 6.315386 5.204326 4.250429 2.783114 29 C 6.455594 5.537948 4.960780 3.745437 2.413816 30 C 5.092612 4.157582 3.789332 2.470633 1.398124 31 C 8.773063 7.727935 6.606958 5.678413 4.211122 32 H 6.503656 7.732524 9.807535 9.938760 11.272442 33 H 4.631630 5.287276 6.662880 7.261674 8.710587 34 H 3.879965 4.602662 6.243944 6.587560 7.955476 35 H 6.012229 7.084229 9.178127 8.922913 9.965462 36 H 1.080704 2.083065 4.441432 3.854081 4.912416 37 H 4.818310 3.473109 1.077488 2.232654 2.933935 38 H 6.183194 4.826871 2.704195 2.736409 2.159553 39 H 8.131415 6.855858 5.044654 4.638416 3.393148 40 H 6.937094 6.179308 5.903193 4.610612 3.394477 41 H 4.466057 3.771742 4.062182 2.659465 2.142663 42 H 2.683857 3.863077 6.046909 5.865849 7.061310 43 H 2.811375 3.521794 5.224712 5.426339 6.748051 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423532 13.663362 13.857825 12.841817 11.519271 33 H 9.571730 10.922361 11.468958 10.768542 9.397756 34 H 8.950861 10.230308 10.612000 9.794535 8.452737 35 H 11.205048 12.235165 12.155568 11.027882 9.879926 36 H 6.234439 7.305033 7.293900 6.206737 4.909737 37 H 2.874394 4.204696 5.250114 5.291916 4.306344 38 H 1.080104 2.124025 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256097 9.406228 9.520418 8.510185 7.224792 43 H 7.745611 8.999753 9.366540 8.566510 7.241162 31 32 33 34 35 31 C 0.000000 32 H 15.211906 0.000000 33 H 12.888570 4.154640 0.000000 34 H 11.997310 5.009410 3.572254 0.000000 35 H 13.365392 5.625240 7.019789 4.248423 0.000000 36 H 8.610300 6.655278 5.400993 4.512645 5.829792 37 H 6.580143 10.663072 7.284525 6.992196 10.106254 38 H 4.566832 12.441863 9.307473 8.857454 11.472556 39 H 2.665477 14.556779 11.644464 11.036676 13.196285 40 H 2.667042 13.167245 11.389165 10.313651 11.154566 41 H 4.582822 10.756418 8.957264 7.908343 9.025028 42 H 10.843714 4.579111 3.826538 4.525508 6.120839 43 H 10.742675 5.144391 2.779159 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585166 2.201497 0.000000 39 H 8.301856 4.644656 2.446031 0.000000 40 H 6.531427 6.313594 4.946141 4.292323 0.000000 41 H 4.104435 4.788717 4.288762 4.944385 2.472119 42 H 2.671296 7.015215 8.421319 10.333204 8.852947 43 H 3.371086 6.043239 7.693368 9.814028 9.103055 41 42 43 41 H 0.000000 42 H 6.493644 0.000000 43 H 6.735272 1.779717 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): 0.3356622 0.0584122 0.0556086 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 2821.9890569698 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 = 2821.9538668480 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= -0.000062 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 2120 1824. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 1925 1808. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.64D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001230 -0.000000269 -0.000000570 2 9 -0.000001743 0.000002884 0.000000625 3 9 0.000001060 0.000000007 0.000000412 4 8 -0.000001636 0.000000081 -0.000000592 5 1 -0.000001760 0.000000690 -0.000000355 6 7 -0.000002486 -0.000000418 -0.000001130 7 7 -0.000000869 -0.000000652 -0.000000617 8 7 -0.000001231 -0.000000767 -0.000000807 9 7 0.000000601 -0.000000302 0.000000116 10 7 0.000003633 -0.000000761 0.000001051 11 6 -0.000001553 -0.000000435 -0.000000805 12 6 -0.000002152 -0.000000647 -0.000001142 13 6 -0.000000642 -0.000000957 -0.000000693 14 6 -0.000000698 -0.000000037 -0.000000332 15 6 -0.000000481 0.000000701 0.000000169 16 6 -0.000001198 0.000001496 0.000000220 17 6 -0.000001044 0.000002185 0.000000578 18 6 -0.000000156 0.000002191 0.000000920 19 6 0.000000554 0.000001557 0.000000849 20 6 0.000000337 0.000000693 0.000000485 21 6 0.000000030 -0.000000154 -0.000000036 22 6 -0.000000106 -0.000000227 -0.000000114 23 6 -0.000000587 -0.000000372 -0.000000433 24 6 0.000000363 -0.000000367 -0.000000062 25 6 0.000001023 -0.000000467 0.000000181 26 6 0.000000769 -0.000000606 0.000000020 27 6 0.000001423 -0.000000704 0.000000246 28 6 0.000002383 -0.000000618 0.000000651 29 6 0.000002679 -0.000000469 0.000000793 30 6 0.000001995 -0.000000407 0.000000576 31 6 0.000003075 -0.000000694 0.000000883 32 1 -0.000001542 -0.000000279 -0.000000713 33 1 -0.000002629 -0.000000713 -0.000001332 34 1 -0.000001927 0.000001506 -0.000000062 35 1 -0.000000025 0.000002812 0.000001257 36 1 0.000000752 -0.000000209 0.000000199 37 1 -0.000001019 -0.000000428 -0.000000607 38 1 0.000000028 -0.000000646 -0.000000265 39 1 0.000001225 -0.000000789 0.000000117 40 1 0.000003396 -0.000000429 0.000001110 41 1 0.000002200 -0.000000299 0.000000715 42 1 0.000000079 -0.000001188 -0.000000500 43 1 -0.000000890 -0.000001495 -0.000001005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003633 RMS 0.000001161 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 0.000000019 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= -1.91D-11 DEPred=-8.87D-12 R= 2.15D+00 Trust test= 2.15D+00 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00089 0.00346 0.00512 0.00618 0.00961 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01973 0.02088 0.02119 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02326 0.02383 0.02478 0.02504 0.02517 Eigenvalues --- 0.02724 0.02939 0.03939 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07141 0.07338 Eigenvalues --- 0.07947 0.08365 0.09125 0.11870 0.12707 Eigenvalues --- 0.14211 0.15808 0.15870 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16099 Eigenvalues --- 0.16142 0.16756 0.20178 0.21427 0.22088 Eigenvalues --- 0.22718 0.23006 0.23188 0.23739 0.23818 Eigenvalues --- 0.24025 0.24399 0.24804 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33117 0.34248 0.34730 Eigenvalues --- 0.34949 0.35365 0.35519 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38014 0.40979 Eigenvalues --- 0.41089 0.41391 0.42084 0.42497 0.42970 Eigenvalues --- 0.44026 0.45216 0.45580 0.46210 0.46382 Eigenvalues --- 0.46631 0.47178 0.47474 0.47844 0.49753 Eigenvalues --- 0.50297 0.52079 0.52447 0.52611 0.53458 Eigenvalues --- 0.53977 0.54752 0.55082 0.57035 0.57640 Eigenvalues --- 0.60902 0.67164 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-8.07738923D-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= 8.93653451D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004645 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 3.33857 -0.00000 0.00000 -0.00000 -0.00000 3.33857 R2 3.16845 -0.00000 0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 0.00000 0.00000 -0.00000 -0.00000 2.54961 R4 2.60348 0.00000 0.00000 0.00000 0.00000 2.60348 R5 1.82366 -0.00000 0.00000 -0.00000 -0.00000 1.82366 R6 2.66043 0.00000 0.00000 -0.00000 -0.00000 2.66043 R7 2.56481 -0.00000 0.00000 0.00000 0.00000 2.56481 R8 2.49036 -0.00000 0.00000 -0.00000 -0.00000 2.49036 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48893 -0.00000 0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 0.00000 0.00000 0.00000 0.00000 2.53972 R12 2.71945 -0.00000 0.00000 -0.00000 -0.00000 2.71945 R13 2.53348 -0.00000 0.00000 -0.00000 -0.00000 2.53348 R14 2.51833 -0.00000 0.00000 0.00000 0.00000 2.51833 R15 2.19015 -0.00000 0.00000 0.00000 0.00000 2.19015 R16 2.03587 -0.00000 0.00000 -0.00000 -0.00000 2.03587 R17 2.03322 -0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92227 0.00000 0.00000 -0.00000 -0.00000 2.92227 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05588 0.00000 0.00000 -0.00000 -0.00000 2.05588 R21 2.93882 -0.00000 0.00000 -0.00000 -0.00000 2.93882 R22 2.78266 0.00000 0.00000 0.00000 0.00000 2.78266 R23 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R24 2.62786 0.00000 0.00000 0.00000 0.00000 2.62786 R25 2.61310 0.00000 0.00000 -0.00000 -0.00000 2.61310 R26 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R27 2.63003 0.00000 0.00000 0.00000 0.00000 2.63003 R28 2.61775 0.00000 0.00000 0.00000 0.00000 2.61775 R29 2.05252 -0.00000 0.00000 -0.00000 -0.00000 2.05252 R30 2.58171 0.00000 0.00000 0.00000 0.00000 2.58171 R31 2.60113 -0.00000 0.00000 0.00000 0.00000 2.60113 R32 2.04223 -0.00000 0.00000 0.00000 0.00000 2.04223 R33 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R34 2.03616 -0.00000 0.00000 -0.00000 -0.00000 2.03616 R35 2.77325 0.00000 0.00000 0.00000 0.00000 2.77325 R36 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R37 2.64207 0.00000 0.00000 0.00000 0.00000 2.64207 R38 2.61230 0.00000 0.00000 -0.00000 -0.00000 2.61230 R39 2.04110 -0.00000 0.00000 -0.00000 -0.00000 2.04110 R40 2.64058 0.00000 0.00000 -0.00000 -0.00000 2.64058 R41 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R42 2.64229 0.00000 0.00000 0.00000 0.00000 2.64229 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61004 0.00000 0.00000 -0.00000 -0.00000 2.61004 R45 2.04086 0.00000 0.00000 -0.00000 -0.00000 2.04086 R46 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 A1 1.55281 -0.00000 0.00000 0.00000 0.00000 1.55281 A2 1.90712 0.00000 0.00000 0.00000 0.00000 1.90712 A3 1.78887 -0.00000 0.00000 -0.00000 -0.00000 1.78887 A4 1.78510 0.00000 0.00000 0.00000 0.00000 1.78510 A5 1.91589 -0.00000 0.00000 -0.00000 -0.00000 1.91589 A6 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A7 2.25339 0.00000 0.00000 0.00000 0.00000 2.25339 A8 1.95723 -0.00000 0.00000 0.00000 0.00000 1.95723 A9 2.01034 -0.00000 0.00000 -0.00000 -0.00000 2.01034 A10 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 -0.00000 0.00000 -0.00000 -0.00000 2.12192 A12 1.92446 0.00000 0.00000 0.00000 0.00000 1.92446 A13 2.21970 -0.00000 0.00000 -0.00000 -0.00000 2.21970 A14 2.13902 -0.00000 0.00000 0.00000 0.00000 2.13902 A15 1.92989 0.00000 0.00000 -0.00000 -0.00000 1.92989 A16 1.87877 -0.00000 0.00000 0.00000 0.00000 1.87877 A17 1.91740 0.00000 0.00000 0.00000 0.00000 1.91740 A18 1.92798 -0.00000 0.00000 0.00000 0.00000 1.92798 A19 1.88826 -0.00000 0.00000 -0.00000 -0.00000 1.88826 A20 1.92181 -0.00000 0.00000 -0.00000 -0.00000 1.92181 A21 1.83125 0.00000 0.00000 -0.00000 -0.00000 1.83125 A22 1.95281 -0.00000 0.00000 -0.00000 -0.00000 1.95281 A23 1.95658 -0.00000 0.00000 0.00000 0.00000 1.95658 A24 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A25 1.94803 0.00000 0.00000 0.00000 0.00000 1.94803 A26 1.85764 -0.00000 0.00000 -0.00000 -0.00000 1.85764 A27 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A28 2.12566 0.00000 0.00000 0.00000 0.00000 2.12566 A29 2.06198 -0.00000 0.00000 0.00000 0.00000 2.06198 A30 2.06487 0.00000 0.00000 -0.00000 -0.00000 2.06487 A31 2.13967 -0.00000 0.00000 0.00000 0.00000 2.13967 A32 2.07712 -0.00000 0.00000 0.00000 0.00000 2.07712 A33 2.06157 -0.00000 0.00000 0.00000 0.00000 2.06157 A34 2.08879 0.00000 0.00000 0.00000 0.00000 2.08879 A35 2.13195 0.00000 0.00000 -0.00000 -0.00000 2.13195 A36 2.08780 0.00000 0.00000 0.00000 0.00000 2.08780 A37 2.05453 -0.00000 0.00000 -0.00000 -0.00000 2.05453 A38 2.14004 -0.00000 0.00000 -0.00000 -0.00000 2.14004 A39 2.05210 -0.00000 0.00000 -0.00000 -0.00000 2.05210 A40 2.03362 0.00000 0.00000 -0.00000 -0.00000 2.03362 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.16342 0.00000 0.00000 0.00000 0.00000 2.16342 A43 2.22609 -0.00000 0.00000 -0.00000 -0.00000 2.22609 A44 2.04278 0.00000 0.00000 -0.00000 -0.00000 2.04278 A45 2.01429 0.00000 0.00000 0.00000 0.00000 2.01429 A46 1.96825 0.00000 0.00000 -0.00000 -0.00000 1.96825 A47 2.19335 0.00000 0.00000 0.00000 0.00000 2.19335 A48 2.12024 -0.00000 0.00000 0.00000 0.00000 2.12024 A49 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A50 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10017 A51 2.22961 0.00000 0.00000 0.00000 0.00000 2.22961 A52 1.99306 -0.00000 0.00000 -0.00000 -0.00000 1.99306 A53 2.10157 -0.00000 0.00000 -0.00000 -0.00000 2.10157 A54 2.18851 0.00000 0.00000 0.00000 0.00000 2.18851 A55 2.12087 0.00000 0.00000 0.00000 0.00000 2.12087 A56 2.07865 -0.00000 0.00000 -0.00000 -0.00000 2.07865 A57 2.08366 -0.00000 0.00000 -0.00000 -0.00000 2.08366 A58 2.10324 0.00000 0.00000 0.00000 0.00000 2.10324 A59 2.10828 0.00000 0.00000 0.00000 0.00000 2.10828 A60 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07165 A61 2.08848 0.00000 0.00000 0.00000 0.00000 2.08848 A62 2.09983 0.00000 0.00000 -0.00000 -0.00000 2.09983 A63 2.09488 -0.00000 0.00000 0.00000 0.00000 2.09488 A64 2.09907 -0.00000 0.00000 -0.00000 -0.00000 2.09907 A65 2.09150 0.00000 0.00000 0.00000 0.00000 2.09150 A66 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A67 2.08761 -0.00000 0.00000 0.00000 0.00000 2.08761 A68 2.09416 0.00000 0.00000 -0.00000 -0.00000 2.09416 A69 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A70 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A71 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A73 3.14200 0.00000 0.00000 -0.00000 -0.00000 3.14200 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00594 0.00000 0.00000 0.00000 0.00000 -0.00594 D2 3.08046 0.00000 0.00000 0.00000 0.00000 3.08046 D3 0.00231 -0.00000 0.00000 0.00000 0.00000 0.00231 D4 3.13792 -0.00000 0.00000 0.00001 0.00001 3.13793 D5 -2.84931 -0.00000 0.00000 -0.00000 -0.00000 -2.84932 D6 -0.76889 0.00000 0.00000 -0.00000 -0.00000 -0.76889 D7 1.31659 -0.00000 0.00000 -0.00000 -0.00000 1.31659 D8 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00314 D9 3.13666 0.00000 0.00000 0.00000 0.00000 3.13666 D10 -0.01124 0.00000 0.00000 0.00000 0.00000 -0.01124 D11 3.13337 0.00000 0.00000 0.00000 0.00000 3.13337 D12 -0.01275 -0.00000 0.00000 -0.00000 -0.00000 -0.01275 D13 -3.04142 -0.00000 0.00000 0.00000 0.00000 -3.04142 D14 0.00595 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12773 -0.00000 0.00000 -0.00000 -0.00000 -3.12773 D16 0.01589 -0.00000 0.00000 -0.00000 -0.00000 0.01588 D17 -3.12856 -0.00000 0.00000 -0.00000 -0.00000 -3.12856 D18 3.03233 -0.00000 0.00000 -0.00000 -0.00000 3.03232 D19 -0.11212 -0.00000 0.00000 -0.00000 -0.00000 -0.11212 D20 1.76021 -0.00000 0.00000 -0.00000 -0.00000 1.76021 D21 -0.34728 -0.00000 0.00000 -0.00000 -0.00000 -0.34729 D22 -2.43999 -0.00000 0.00000 -0.00000 -0.00000 -2.43999 D23 -1.24429 -0.00000 0.00000 -0.00000 -0.00000 -1.24429 D24 2.93140 -0.00000 0.00000 -0.00000 -0.00000 2.93140 D25 0.83870 -0.00000 0.00000 -0.00000 -0.00000 0.83869 D26 0.00804 -0.00000 0.00000 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D45 0.10711 -0.00000 0.00000 -0.00000 -0.00000 0.10710 D46 -3.02570 -0.00000 0.00000 -0.00000 -0.00000 -3.02571 D47 -1.94156 -0.00000 0.00000 -0.00000 -0.00000 -1.94156 D48 1.20882 -0.00000 0.00000 -0.00000 -0.00000 1.20882 D49 2.24751 -0.00000 0.00000 -0.00000 -0.00000 2.24751 D50 -0.88530 -0.00000 0.00000 -0.00000 -0.00000 -0.88530 D51 -3.08673 -0.00000 0.00000 -0.00000 -0.00000 -3.08673 D52 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D53 -0.02846 -0.00000 0.00000 0.00000 0.00000 -0.02846 D54 3.05321 0.00000 0.00000 0.00000 0.00000 3.05321 D55 0.03888 0.00000 0.00000 0.00000 0.00000 0.03888 D56 3.13427 0.00000 0.00000 0.00000 0.00000 3.13427 D57 -3.01772 0.00000 0.00000 0.00000 0.00000 -3.01772 D58 0.07767 -0.00000 0.00000 0.00000 0.00000 0.07767 D59 3.13592 0.00000 0.00000 0.00000 0.00000 3.13592 D60 -0.05089 0.00000 0.00000 -0.00000 -0.00000 -0.05089 D61 0.05206 -0.00000 0.00000 -0.00000 -0.00000 0.05206 D62 -3.13475 -0.00000 0.00000 -0.00000 -0.00000 -3.13475 D63 -3.10158 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0.00000 -0.00008 -0.00008 0.06306 D82 -3.07740 -0.00000 0.00000 -0.00008 -0.00008 -3.07748 D83 -3.13849 0.00000 0.00000 0.00000 0.00000 -3.13849 D84 0.00762 -0.00000 0.00000 -0.00000 -0.00000 0.00761 D85 0.00205 0.00000 0.00000 -0.00000 -0.00000 0.00205 D86 -3.13503 -0.00000 0.00000 -0.00001 -0.00001 -3.13504 D87 3.13865 0.00000 0.00000 -0.00000 -0.00000 3.13865 D88 -0.00152 -0.00000 0.00000 -0.00000 -0.00000 -0.00152 D89 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D90 3.14110 -0.00000 0.00000 0.00000 0.00000 3.14110 D91 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13654 0.00000 0.00000 0.00001 0.00001 3.13655 D94 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00379 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14090 0.00000 0.00000 -0.00000 -0.00000 3.14090 D97 3.13939 0.00000 0.00000 0.00000 0.00000 3.13939 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00193 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D106 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000287 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.122434D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233003 5.345030 7.761935 2 9 0 -0.190512 7.364939 1.404127 3 9 0 2.984912 10.101591 4.850505 4 8 0 2.750464 5.900376 5.089311 5 1 0 1.807526 5.708599 5.015882 6 7 0 4.881590 6.221715 1.538577 7 7 0 4.823718 8.230837 2.567272 8 7 0 4.701907 7.230234 3.467400 9 7 0 1.897492 7.717777 8.766772 10 7 0 -0.126132 9.166922 15.928866 11 6 0 4.932420 7.573728 1.431007 12 6 0 4.726905 6.044488 2.835253 13 6 0 4.432870 7.515273 4.852066 14 6 0 2.936216 7.293473 5.171724 15 6 0 2.054723 8.057727 4.143426 16 6 0 1.276308 7.346424 3.231462 17 6 0 0.556274 8.057432 2.289053 18 6 0 0.540314 9.448874 2.264299 19 6 0 1.343747 10.158555 3.141666 20 6 0 2.091763 9.443496 4.033642 21 6 0 2.580971 7.822247 6.499324 22 6 0 2.227458 7.106035 7.620357 23 6 0 1.797242 5.503446 9.373222 24 6 0 1.660105 6.849269 9.749259 25 6 0 1.279791 7.324116 11.084756 26 6 0 1.086416 6.437878 12.147336 27 6 0 0.724743 6.907746 13.396079 28 6 0 0.552444 8.280028 13.595318 29 6 0 0.745457 9.175297 12.538759 30 6 0 1.106561 8.695447 11.294977 31 6 0 0.178038 8.769365 14.883565 32 1 0 5.059798 8.087041 0.492426 33 1 0 4.632999 5.108158 3.356885 34 1 0 1.257852 6.267779 3.199763 35 1 0 -0.142565 9.934008 1.572896 36 1 0 2.587619 8.896364 6.618275 37 1 0 1.651106 4.629204 9.985860 38 1 0 1.219995 5.374651 12.011946 39 1 0 0.576666 6.220008 14.215254 40 1 0 0.611410 10.235041 12.697907 41 1 0 1.257415 9.376964 10.471306 42 1 0 4.710496 8.546202 5.035049 43 1 0 5.017474 6.852218 5.486240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097547 0.000000 3 F 5.627315 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802503 4.447515 4.551040 0.965040 0.000000 6 N 6.820101 5.201082 5.442398 4.153633 4.669562 7 N 6.482607 5.219692 3.477654 4.011247 4.631931 8 N 5.300237 5.311404 3.620186 2.864829 3.618095 9 N 2.598499 7.661122 4.711921 4.189777 4.256062 10 N 9.320469 14.636233 11.544794 11.680800 11.610007 11 C 7.234265 5.127255 4.677162 4.576485 5.108326 12 C 5.566056 5.288923 4.853439 3.001310 3.659336 13 C 4.244609 5.769449 2.964056 2.344071 3.191134 14 C 3.316644 4.896562 2.826851 1.407840 1.951935 15 C 4.525938 3.608988 2.354272 2.456200 2.518072 16 C 5.044406 2.343300 3.623751 2.777732 2.479681 17 C 6.334113 1.349196 4.078959 4.160386 3.810281 18 C 7.066168 2.369977 3.618087 5.045522 4.813179 19 C 6.731098 3.630053 2.369978 4.889199 4.850761 20 C 5.542341 4.055062 1.377705 3.755267 3.872343 21 C 2.802119 5.818185 2.842039 2.389656 2.695612 22 C 1.766696 6.674962 4.149599 2.851902 2.985375 23 C 1.676672 8.421567 6.558084 4.406595 4.362179 24 C 2.557422 8.563407 6.027480 4.878976 4.871111 25 C 3.983282 9.791733 7.034749 6.335241 6.302351 26 C 4.662695 10.858477 8.382770 7.271430 7.204824 27 C 6.038255 12.035516 9.398716 8.609341 8.534523 28 C 6.742912 12.248041 9.257794 9.101989 9.044015 29 C 6.300936 11.319605 8.061168 8.380898 8.351028 30 C 4.997655 10.063874 6.858328 7.001795 6.988537 31 C 8.164960 13.557414 10.503126 10.525013 10.459191 32 H 8.267717 5.377582 5.230336 5.589801 6.057715 33 H 5.022006 5.672089 5.466395 2.678216 3.331081 34 H 4.755606 2.554570 4.517278 2.435830 1.978158 35 H 8.062645 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103328 2.176103 3.367521 3.652130 37 H 2.407666 9.193582 7.622200 5.176936 5.088246 38 H 4.369172 10.884696 8.760430 7.109262 7.028630 39 H 6.719700 12.885045 10.419446 9.386714 9.295429 40 H 7.134816 11.680327 8.199576 9.014190 8.996271 41 H 4.954691 9.399918 5.924756 6.578886 6.597058 42 H 4.880716 6.212798 2.330436 3.293185 4.059507 43 H 3.899190 6.636991 3.885087 2.490560 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961774 6.874577 6.015462 0.000000 10 N 15.518761 14.279686 13.503660 7.582260 0.000000 11 C 1.357237 1.317083 2.077985 7.940087 15.437458 12 C 1.317841 2.204837 1.343961 6.781474 14.308888 13 C 3.585227 2.425917 1.439071 4.668412 12.091647 14 C 4.258275 3.350296 2.454870 3.766078 11.340365 15 C 4.259971 3.190855 2.854705 4.638493 12.036737 16 C 4.138706 3.715837 3.435680 5.582422 12.903686 17 C 4.758301 4.280018 4.388512 6.623826 13.701867 18 C 5.457830 4.463514 4.867102 6.864457 13.683714 19 C 5.530365 4.019481 4.467484 6.156772 12.909545 20 C 4.938457 3.329318 3.468719 5.041663 12.103384 21 C 5.697680 4.545095 3.747187 2.370522 9.902162 22 C 6.694362 5.791321 4.835843 1.340661 8.877948 23 C 8.450489 7.932160 6.804234 2.298064 7.752219 24 C 8.842347 7.968570 6.989953 1.332645 6.837375 25 C 10.262445 9.269794 8.351275 2.430962 5.370098 26 C 11.269243 10.438378 9.436148 3.704619 4.818498 27 C 12.583735 11.653979 10.700491 4.843757 3.498982 28 C 12.974713 11.826411 10.995219 5.043822 2.586985 29 C 12.117559 10.814562 10.085946 4.204692 3.500366 30 C 10.749769 9.497681 8.737524 2.823691 4.818168 31 C 14.377156 13.174346 12.375909 6.440304 1.158976 32 H 2.146073 2.093179 3.116517 8.865739 16.320039 33 H 2.146638 3.226606 2.126069 6.599999 14.041994 34 H 3.986620 4.119349 3.586010 5.788196 13.128233 35 H 6.246953 5.343551 5.862461 7.799061 14.376458 36 H 6.182182 4.674792 4.144178 2.545856 9.701791 37 H 9.183066 8.835873 7.652651 3.329590 7.685622 38 H 11.127276 10.504593 9.411491 4.059606 5.615660 39 H 13.387700 12.560109 11.556579 5.802917 3.480617 40 H 12.604439 11.153032 10.533911 4.841947 3.481945 41 H 10.143170 8.746763 8.094916 2.463338 5.634118 42 H 4.202122 2.490421 2.046795 4.746054 11.935389 43 H 4.000006 3.233961 2.078026 4.609270 11.868570 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513405 0.000000 14 C 4.249275 3.197754 1.546399 0.000000 15 C 3.984044 3.592354 2.540081 1.555157 0.000000 16 C 4.081722 3.709264 3.552288 2.553961 1.394116 17 C 4.485629 4.663094 4.678778 3.815436 2.384124 18 C 4.847798 5.426175 5.058393 4.340417 2.785649 19 C 4.741968 5.335279 4.410792 3.855618 2.433616 20 C 4.282414 4.464680 3.141439 2.575060 1.390604 21 C 5.592755 4.603355 2.497443 1.472522 2.425416 22 C 6.770790 5.501940 3.562970 2.556026 3.608962 23 C 8.786021 7.184754 5.606677 4.706807 5.825926 24 C 8.968066 7.606341 5.666947 4.772798 5.748171 25 C 10.324672 9.031852 6.987479 6.140734 7.022875 26 C 11.442098 10.006139 8.098179 7.267252 8.223388 27 C 12.700828 11.326676 9.333781 8.525222 9.418222 28 C 12.948108 11.755968 9.596198 8.809801 9.573115 29 C 11.978223 10.945863 8.685502 7.912893 8.569992 30 C 10.639236 9.576085 7.346308 6.542736 7.242264 31 C 14.317996 13.163547 10.968469 10.203217 10.926068 32 H 1.077335 3.125969 4.441443 5.199537 4.728756 33 H 3.142880 1.075933 2.840743 3.308824 3.995762 34 H 4.282108 3.495290 3.790393 2.785244 2.174722 35 H 5.598796 6.358746 6.126812 5.422442 3.867315 36 H 5.844245 5.198172 2.903766 2.187073 2.666865 37 H 9.624071 7.911684 6.513328 5.650286 6.786141 38 H 11.426912 9.846766 8.134416 7.308620 8.355195 39 H 13.573581 12.114442 10.208688 9.407721 10.344254 40 H 12.357052 11.479111 9.141002 8.408387 8.944440 41 H 9.923927 9.025080 6.717534 5.936739 6.512922 42 H 3.739528 3.331358 1.083224 2.176254 2.843718 43 H 4.119797 2.786502 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550701 4.677723 4.974498 4.273514 2.991214 22 C 4.497207 5.667523 6.084628 5.491584 4.283300 23 C 6.433441 7.632057 8.226971 7.791533 6.642428 24 C 6.547988 7.637590 8.002281 7.396739 6.291632 25 C 7.853327 8.855824 9.102850 8.433908 7.407380 26 C 8.964058 10.004487 10.345953 9.747397 8.710712 27 C 10.189020 11.167641 11.419627 10.775153 9.795612 28 C 10.430969 11.308457 11.391152 10.650534 9.754426 29 C 9.500124 10.312220 10.280148 9.467317 8.615189 30 C 8.177344 9.045250 9.079726 8.286942 7.365948 31 C 11.789931 12.620287 12.642738 11.881115 11.038008 32 H 4.729231 4.848760 5.041811 5.011854 4.815538 33 H 4.036452 5.143751 6.065116 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948715 4.855135 4.842915 3.902198 2.688039 37 H 7.290107 8.496602 9.169819 8.804043 7.668148 38 H 8.999332 10.108041 10.586684 10.078835 8.998268 39 H 11.063544 12.066931 12.379507 11.778154 10.786641 40 H 9.919667 10.634344 10.463426 9.584566 8.825389 41 H 7.519228 8.317573 8.238589 7.371699 6.491847 42 H 4.060300 5.003694 5.087464 4.185640 2.943759 43 H 4.395974 5.619329 6.096597 5.470390 4.169479 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515219 2.218117 1.404084 0.000000 25 C 4.792430 3.598290 2.551852 1.467539 0.000000 26 C 6.004183 4.716137 3.012333 2.499827 1.397100 27 C 7.200495 5.971302 4.393825 3.765318 2.413226 28 C 7.394432 6.315386 5.204328 4.250430 2.783114 29 C 6.455589 5.537946 4.960783 3.745437 2.413816 30 C 5.092608 4.157580 3.789335 2.470634 1.398124 31 C 8.773062 7.727935 6.606961 5.678414 4.211123 32 H 6.503654 7.732524 9.807536 9.938760 11.272442 33 H 4.631632 5.287280 6.662888 7.261681 8.710594 34 H 3.879963 4.602657 6.243936 6.587552 7.955466 35 H 6.012227 7.084223 9.178116 8.922900 9.965446 36 H 1.080704 2.083065 4.441433 3.854082 4.912416 37 H 4.818309 3.473108 1.077488 2.232655 2.933939 38 H 6.183202 4.826876 2.704195 2.736411 2.159554 39 H 8.131419 6.855860 5.044655 4.638417 3.393149 40 H 6.937087 6.179304 5.903196 4.610612 3.394477 41 H 4.466048 3.771738 4.062185 2.659465 2.142663 42 H 2.683857 3.863079 6.046913 5.865855 7.061316 43 H 2.811377 3.521799 5.224720 5.426349 6.748062 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785012 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423543 13.663371 13.857823 12.841806 11.519260 33 H 9.571752 10.922381 11.468967 10.768538 9.397750 34 H 8.950831 10.230280 10.611989 9.794541 8.452748 35 H 11.205003 12.235119 12.155547 11.027890 9.879939 36 H 6.234443 7.305036 7.293898 6.206730 4.909730 37 H 2.874396 4.204700 5.250120 5.291924 4.306350 38 H 1.080104 2.124024 3.375485 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387705 3.864593 3.385219 2.139423 1.079656 42 H 8.256126 9.406253 9.520423 8.510168 7.224771 43 H 7.745650 8.999788 9.366551 8.566496 7.241143 31 32 33 34 35 31 C 0.000000 32 H 15.211904 0.000000 33 H 12.888578 4.154640 0.000000 34 H 11.997297 5.009410 3.572258 0.000000 35 H 13.365368 5.625236 7.019790 4.248423 0.000000 36 H 8.610298 6.655275 5.400995 4.512644 5.829790 37 H 6.580150 10.663072 7.284531 6.992187 10.106244 38 H 4.566831 12.441885 9.307508 8.857408 11.472492 39 H 2.665477 14.556795 11.644493 11.036635 13.196223 40 H 2.667042 13.167225 11.389153 10.313670 11.154594 41 H 4.582822 10.756396 8.957246 7.908373 9.025072 42 H 10.843719 4.579112 3.826537 4.525510 6.120842 43 H 10.742686 5.144391 2.779158 4.438953 7.172008 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585177 2.201494 0.000000 39 H 8.301861 4.644658 2.446030 0.000000 40 H 6.531416 6.313602 4.946140 4.292323 0.000000 41 H 4.104421 4.788724 4.288762 4.944385 2.472119 42 H 2.671296 7.015217 8.421368 10.333242 8.852914 43 H 3.371087 6.043244 7.693432 9.814079 9.103023 41 42 43 41 H 0.000000 42 H 6.493599 0.000000 43 H 6.735226 1.779717 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): 0.3356618 0.0584122 0.0556087 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 2821.9893128001 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 = 2821.9541226751 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= 0.000070 -0.000039 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2106. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 3108 2950. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2106. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2959 850. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.72D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001175 -0.000000245 -0.000000586 2 9 -0.000001737 0.000002897 0.000000628 3 9 0.000000994 -0.000000049 0.000000359 4 8 -0.000001600 0.000000062 -0.000000587 5 1 -0.000001772 0.000000713 -0.000000374 6 7 -0.000002389 -0.000000429 -0.000001124 7 7 -0.000000816 -0.000000630 -0.000000606 8 7 -0.000001225 -0.000000808 -0.000000843 9 7 0.000000644 -0.000000277 0.000000104 10 7 0.000003638 -0.000000760 0.000001056 11 6 -0.000001648 -0.000000424 -0.000000808 12 6 -0.000002214 -0.000000644 -0.000001110 13 6 -0.000000646 -0.000000956 -0.000000657 14 6 -0.000000691 -0.000000103 -0.000000261 15 6 -0.000000516 0.000000819 0.000000128 16 6 -0.000001253 0.000001478 0.000000169 17 6 -0.000001028 0.000002192 0.000000587 18 6 -0.000000129 0.000002218 0.000000947 19 6 0.000000586 0.000001363 0.000000906 20 6 0.000000396 0.000000840 0.000000476 21 6 0.000000034 -0.000000183 -0.000000093 22 6 -0.000000108 -0.000000208 -0.000000164 23 6 -0.000000689 -0.000000377 -0.000000387 24 6 0.000000324 -0.000000393 -0.000000013 25 6 0.000001057 -0.000000465 0.000000201 26 6 0.000000780 -0.000000600 0.000000028 27 6 0.000001459 -0.000000666 0.000000247 28 6 0.000002389 -0.000000624 0.000000617 29 6 0.000002635 -0.000000489 0.000000810 30 6 0.000001978 -0.000000409 0.000000585 31 6 0.000003067 -0.000000692 0.000000874 32 1 -0.000001533 -0.000000279 -0.000000718 33 1 -0.000002640 -0.000000716 -0.000001332 34 1 -0.000001932 0.000001509 -0.000000069 35 1 -0.000000035 0.000002822 0.000001244 36 1 0.000000771 -0.000000192 0.000000205 37 1 -0.000001026 -0.000000437 -0.000000565 38 1 0.000000068 -0.000000669 -0.000000289 39 1 0.000001239 -0.000000788 0.000000125 40 1 0.000003380 -0.000000438 0.000001106 41 1 0.000002176 -0.000000298 0.000000699 42 1 0.000000072 -0.000001174 -0.000000500 43 1 -0.000000888 -0.000001489 -0.000001015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003638 RMS 0.000001160 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 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= -1.27D-11 DEPred=-1.12D-11 R= 1.13D+00 Trust test= 1.13D+00 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00089 0.00346 0.00512 0.00618 0.00961 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01973 0.02088 0.02119 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02326 0.02383 0.02478 0.02504 0.02517 Eigenvalues --- 0.02724 0.02939 0.03939 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07141 0.07338 Eigenvalues --- 0.07947 0.08365 0.09125 0.11870 0.12707 Eigenvalues --- 0.14211 0.15808 0.15870 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16099 Eigenvalues --- 0.16142 0.16756 0.20178 0.21427 0.22088 Eigenvalues --- 0.22718 0.23006 0.23188 0.23739 0.23818 Eigenvalues --- 0.24025 0.24399 0.24804 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33117 0.34248 0.34730 Eigenvalues --- 0.34949 0.35365 0.35519 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38014 0.40979 Eigenvalues --- 0.41089 0.41391 0.42084 0.42497 0.42970 Eigenvalues --- 0.44026 0.45216 0.45580 0.46210 0.46382 Eigenvalues --- 0.46631 0.47178 0.47474 0.47844 0.49753 Eigenvalues --- 0.50297 0.52079 0.52447 0.52611 0.53458 Eigenvalues --- 0.53977 0.54752 0.55082 0.57035 0.57640 Eigenvalues --- 0.60902 0.67164 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-1.02324171D-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: 0.47035 0.52965 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002460 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 3.33857 0.00000 0.00000 0.00000 0.00000 3.33857 R2 3.16845 0.00000 0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 -0.00000 0.00000 -0.00000 0.00000 2.54961 R4 2.60348 -0.00000 -0.00000 0.00000 -0.00000 2.60348 R5 1.82366 0.00000 0.00000 0.00000 0.00000 1.82366 R6 2.66043 -0.00000 0.00000 0.00000 0.00000 2.66043 R7 2.56481 0.00000 -0.00000 0.00000 -0.00000 2.56481 R8 2.49036 0.00000 0.00000 -0.00000 0.00000 2.49036 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48893 0.00000 0.00000 -0.00000 0.00000 2.48893 R11 2.53972 -0.00000 -0.00000 0.00000 -0.00000 2.53972 R12 2.71945 0.00000 0.00000 -0.00000 0.00000 2.71945 R13 2.53348 0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.51833 0.00000 -0.00000 -0.00000 -0.00000 2.51833 R15 2.19015 -0.00000 -0.00000 -0.00000 -0.00000 2.19015 R16 2.03587 0.00000 0.00000 -0.00000 0.00000 2.03587 R17 2.03322 0.00000 -0.00000 0.00000 -0.00000 2.03322 R18 2.92227 -0.00000 0.00000 0.00000 0.00000 2.92227 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05588 -0.00000 0.00000 0.00000 0.00000 2.05588 R21 2.93882 0.00000 0.00000 -0.00000 0.00000 2.93882 R22 2.78266 -0.00000 -0.00000 0.00000 -0.00000 2.78266 R23 2.63450 0.00000 -0.00000 0.00000 -0.00000 2.63450 R24 2.62786 -0.00000 -0.00000 0.00000 -0.00000 2.62786 R25 2.61310 -0.00000 0.00000 0.00000 0.00000 2.61310 R26 2.03952 -0.00000 -0.00000 0.00000 -0.00000 2.03952 R27 2.63003 -0.00000 -0.00000 -0.00000 -0.00000 2.63003 R28 2.61775 -0.00000 -0.00000 -0.00000 -0.00000 2.61775 R29 2.05252 0.00000 0.00000 -0.00000 0.00000 2.05252 R30 2.58171 -0.00000 -0.00000 -0.00000 -0.00000 2.58171 R31 2.60113 0.00000 -0.00000 0.00000 -0.00000 2.60113 R32 2.04223 0.00000 -0.00000 0.00000 -0.00000 2.04223 R33 2.65333 -0.00000 -0.00000 -0.00000 -0.00000 2.65333 R34 2.03616 0.00000 0.00000 -0.00000 0.00000 2.03616 R35 2.77325 -0.00000 -0.00000 -0.00000 -0.00000 2.77325 R36 2.64014 -0.00000 -0.00000 -0.00000 -0.00000 2.64014 R37 2.64207 -0.00000 -0.00000 -0.00000 -0.00000 2.64207 R38 2.61230 -0.00000 0.00000 0.00000 0.00000 2.61230 R39 2.04110 0.00000 0.00000 -0.00000 0.00000 2.04110 R40 2.64058 -0.00000 0.00000 0.00000 0.00000 2.64058 R41 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R42 2.64229 -0.00000 -0.00000 0.00000 -0.00000 2.64229 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61004 -0.00000 0.00000 0.00000 0.00000 2.61004 R45 2.04086 -0.00000 0.00000 0.00000 0.00000 2.04086 R46 2.04025 0.00000 0.00000 -0.00000 0.00000 2.04025 A1 1.55281 0.00000 -0.00000 -0.00000 -0.00000 1.55281 A2 1.90712 -0.00000 -0.00000 -0.00000 -0.00000 1.90712 A3 1.78887 0.00000 0.00000 -0.00000 0.00000 1.78887 A4 1.78510 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0.07767 D59 3.13592 -0.00000 -0.00000 -0.00000 -0.00000 3.13592 D60 -0.05089 -0.00000 0.00000 0.00000 0.00000 -0.05089 D61 0.05206 0.00000 0.00000 -0.00000 -0.00000 0.05206 D62 -3.13475 0.00000 0.00000 -0.00000 0.00000 -3.13475 D63 -3.10158 0.00000 0.00000 -0.00000 0.00000 -3.10158 D64 0.08206 0.00000 -0.00000 0.00000 -0.00000 0.08206 D65 0.08592 0.00000 -0.00000 -0.00000 -0.00000 0.08592 D66 -3.01363 -0.00000 -0.00000 0.00000 -0.00000 -3.01363 D67 -0.03782 0.00000 0.00000 0.00000 0.00000 -0.03782 D68 3.05958 0.00000 0.00000 -0.00000 0.00000 3.05958 D69 3.05048 -0.00000 0.00000 -0.00000 0.00000 3.05048 D70 -0.04363 -0.00000 0.00000 0.00000 0.00000 -0.04363 D71 0.08518 0.00000 -0.00000 -0.00000 -0.00000 0.08518 D72 -3.11610 -0.00000 -0.00000 -0.00000 -0.00000 -3.11610 D73 -3.06508 0.00000 -0.00000 -0.00000 -0.00000 -3.06508 D74 0.01683 0.00000 -0.00000 -0.00000 -0.00000 0.01683 D75 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D76 3.13365 0.00000 -0.00000 0.00000 -0.00000 3.13365 D77 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.024080D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232988 5.345030 7.761932 2 9 0 -0.190506 7.364957 1.404118 3 9 0 2.984921 10.101591 4.850508 4 8 0 2.750453 5.900376 5.089308 5 1 0 1.807513 5.708604 5.015877 6 7 0 4.881589 6.221706 1.538581 7 7 0 4.823725 8.230827 2.567277 8 7 0 4.701906 7.230225 3.467404 9 7 0 1.897488 7.717778 8.766771 10 7 0 -0.126121 9.166919 15.928871 11 6 0 4.932427 7.573718 1.431012 12 6 0 4.726899 6.044479 2.835256 13 6 0 4.432866 7.515265 4.852069 14 6 0 2.936210 7.293472 5.171724 15 6 0 2.054724 8.057731 4.143423 16 6 0 1.276309 7.346434 3.231456 17 6 0 0.556280 8.057446 2.289046 18 6 0 0.540327 9.448888 2.264294 19 6 0 1.343761 10.158564 3.141664 20 6 0 2.091771 9.443500 4.033641 21 6 0 2.580966 7.822247 6.499323 22 6 0 2.227450 7.106036 7.620355 23 6 0 1.797229 5.503446 9.373219 24 6 0 1.660099 6.849269 9.749259 25 6 0 1.279789 7.324117 11.084756 26 6 0 1.086458 6.437881 12.147347 27 6 0 0.724788 6.907748 13.396091 28 6 0 0.552448 8.280026 13.595321 29 6 0 0.745417 9.175293 12.538751 30 6 0 1.106518 8.695444 11.294968 31 6 0 0.178046 8.769363 14.883568 32 1 0 5.059811 8.087031 0.492431 33 1 0 4.632986 5.108150 3.356888 34 1 0 1.257847 6.267788 3.199757 35 1 0 -0.142547 9.934026 1.572889 36 1 0 2.587619 8.896363 6.618275 37 1 0 1.651086 4.629205 9.985857 38 1 0 1.220072 5.374658 12.011964 39 1 0 0.576747 6.220012 14.215274 40 1 0 0.611338 10.235034 12.697892 41 1 0 1.257338 9.376958 10.471288 42 1 0 4.710497 8.546193 5.035053 43 1 0 5.017466 6.852207 5.486245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097551 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802505 4.447515 4.551040 0.965040 0.000000 6 N 6.820099 5.201082 5.442400 4.153633 4.669561 7 N 6.482607 5.219692 3.477657 4.011247 4.631931 8 N 5.300235 5.311403 3.620187 2.864829 3.618095 9 N 2.598499 7.661127 4.711920 4.189777 4.256065 10 N 9.320468 14.636245 11.544796 11.680800 11.610010 11 C 7.234264 5.127255 4.677165 4.576486 5.108326 12 C 5.566054 5.288922 4.853440 3.001309 3.659335 13 C 4.244608 5.769448 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407840 1.951935 15 C 4.525940 3.608988 2.354272 2.456200 2.518072 16 C 5.044409 2.343300 3.623751 2.777732 2.479681 17 C 6.334116 1.349196 4.078959 4.160386 3.810282 18 C 7.066171 2.369977 3.618088 5.045523 4.813179 19 C 6.731100 3.630053 2.369978 4.889199 4.850761 20 C 5.542342 4.055062 1.377704 3.755267 3.872343 21 C 2.802119 5.818187 2.842038 2.389656 2.695613 22 C 1.766696 6.674966 4.149599 2.851902 2.985376 23 C 1.676672 8.421573 6.558084 4.406595 4.362182 24 C 2.557422 8.563414 6.027479 4.878976 4.871114 25 C 3.983282 9.791741 7.034749 6.335241 6.302354 26 C 4.662694 10.858503 8.382767 7.271430 7.204834 27 C 6.038254 12.035541 9.398714 8.609341 8.534532 28 C 6.742911 12.248052 9.257796 9.101989 9.044018 29 C 6.300935 11.319599 8.061172 8.380897 8.351025 30 C 4.997655 10.063865 6.858331 7.001795 6.988533 31 C 8.164959 13.557425 10.503128 10.525013 10.459194 32 H 8.267717 5.377583 5.230339 5.589801 6.057716 33 H 5.022003 5.672087 5.466395 2.678215 3.331079 34 H 4.755609 2.554570 4.517278 2.435830 1.978158 35 H 8.062648 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103329 2.176103 3.367520 3.652130 37 H 2.407666 9.193588 7.622200 5.176936 5.088249 38 H 4.369171 10.884734 8.760425 7.109262 7.028645 39 H 6.719699 12.885081 10.419443 9.386715 9.295441 40 H 7.134815 11.680310 8.199582 9.014190 8.996264 41 H 4.954690 9.399893 5.924762 6.578885 6.597047 42 H 4.880714 6.212797 2.330436 3.293185 4.059507 43 H 3.899187 6.636991 3.885086 2.490561 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961773 6.874577 6.015460 0.000000 10 N 15.518759 14.279686 13.503658 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781472 14.308885 13 C 3.585227 2.425917 1.439071 4.668410 12.091645 14 C 4.258276 3.350297 2.454870 3.766078 11.340365 15 C 4.259972 3.190857 2.854705 4.638495 12.036742 16 C 4.138706 3.715838 3.435679 5.582425 12.903694 17 C 4.758302 4.280018 4.388512 6.623831 13.701877 18 C 5.457831 4.463515 4.867101 6.864462 13.683724 19 C 5.530367 4.019482 4.467484 6.156775 12.909553 20 C 4.938458 3.329320 3.468720 5.041665 12.103389 21 C 5.697680 4.545096 3.747187 2.370522 9.902163 22 C 6.694362 5.791321 4.835841 1.340661 8.877948 23 C 8.450487 7.932158 6.804232 2.298064 7.752218 24 C 8.842345 7.968569 6.989951 1.332645 6.837375 25 C 10.262443 9.269793 8.351273 2.430962 5.370098 26 C 11.269235 10.438369 9.436137 3.704618 4.818498 27 C 12.583728 11.653971 10.700481 4.843757 3.498982 28 C 12.974711 11.826410 10.995216 5.043823 2.586985 29 C 12.117563 10.814569 10.085952 4.204694 3.500366 30 C 10.749774 9.497688 8.737530 2.823693 4.818168 31 C 14.377155 13.174346 12.375907 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865740 16.320040 33 H 2.146638 3.226606 2.126069 6.599996 14.041989 34 H 3.986620 4.119349 3.586009 5.788200 13.128239 35 H 6.246954 5.343552 5.862461 7.799066 14.376471 36 H 6.182183 4.674793 4.144178 2.545855 9.701793 37 H 9.183065 8.835873 7.652649 3.329590 7.685618 38 H 11.127262 10.504577 9.411472 4.059604 5.615660 39 H 13.387689 12.560097 11.556564 5.802917 3.480617 40 H 12.604447 11.153045 10.533923 4.841949 3.481945 41 H 10.143179 8.746778 8.094931 2.463341 5.634118 42 H 4.202122 2.490420 2.046795 4.746052 11.935386 43 H 4.000006 3.233961 2.078026 4.609266 11.868564 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249276 3.197754 1.546399 0.000000 15 C 3.984046 3.592354 2.540080 1.555157 0.000000 16 C 4.081722 3.709263 3.552287 2.553961 1.394116 17 C 4.485629 4.663093 4.678778 3.815436 2.384124 18 C 4.847799 5.426175 5.058392 4.340417 2.785649 19 C 4.741970 5.335279 4.410792 3.855618 2.433616 20 C 4.282416 4.464681 3.141439 2.575060 1.390604 21 C 5.592756 4.603355 2.497442 1.472522 2.425417 22 C 6.770790 5.501938 3.562968 2.556026 3.608963 23 C 8.786020 7.184751 5.606675 4.706807 5.825928 24 C 8.968065 7.606338 5.666944 4.772798 5.748173 25 C 10.324672 9.031849 6.987476 6.140734 7.022878 26 C 11.442091 10.006128 8.098165 7.267251 8.223396 27 C 12.700822 11.326666 9.333769 8.525221 9.418230 28 C 12.948108 11.755965 9.596195 8.809801 9.573119 29 C 11.978229 10.945867 8.685508 7.912895 8.569991 30 C 10.639242 9.576090 7.346316 6.542738 7.242262 31 C 14.317995 13.163544 10.968466 10.203218 10.926072 32 H 1.077335 3.125969 4.441443 5.199538 4.728758 33 H 3.142880 1.075933 2.840743 3.308823 3.995761 34 H 4.282108 3.495289 3.790393 2.785244 2.174722 35 H 5.598798 6.358745 6.126812 5.422442 3.867315 36 H 5.844246 5.198172 2.903765 2.187073 2.666865 37 H 9.624071 7.911683 6.513327 5.650287 6.786144 38 H 11.426898 9.846749 8.134393 7.308616 8.355206 39 H 13.573571 12.114429 10.208670 9.407719 10.344264 40 H 12.357063 11.479119 9.141015 8.408390 8.944436 41 H 9.923939 9.025091 6.717552 5.936743 6.512915 42 H 3.739528 3.331358 1.083224 2.176254 2.843717 43 H 4.119797 2.786502 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550702 4.677724 4.974499 4.273515 2.991215 22 C 4.497210 5.667526 6.084631 5.491586 4.283301 23 C 6.433445 7.632062 8.226976 7.791536 6.642430 24 C 6.547993 7.637596 8.002287 7.396743 6.291634 25 C 7.853332 8.855831 9.102857 8.433913 7.407383 26 C 8.964073 10.004507 10.345972 9.747410 8.710719 27 C 10.189034 11.167661 11.419646 10.775166 9.795619 28 C 10.430976 11.308466 11.391161 10.650541 9.754430 29 C 9.500121 10.312216 10.280145 9.467316 8.615190 30 C 8.177339 9.045243 9.079720 8.286939 7.365947 31 C 11.789937 12.620296 12.642748 11.881123 11.038013 32 H 4.729232 4.848761 5.041814 5.011857 4.815541 33 H 4.036450 5.143750 6.065116 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948716 4.855135 4.842916 3.902199 2.688039 37 H 7.290111 8.496607 9.169823 8.804047 7.668150 38 H 8.999354 10.108071 10.586712 10.078853 8.998277 39 H 11.063564 12.066959 12.379535 11.778172 10.786650 40 H 9.919657 10.634331 10.463414 9.584560 8.825387 41 H 7.519213 8.317553 8.238570 7.371687 6.491842 42 H 4.060299 5.003693 5.087463 4.185639 2.943758 43 H 4.395974 5.619329 6.096596 5.470390 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792430 3.598290 2.551851 1.467538 0.000000 26 C 6.004181 4.716136 3.012332 2.499826 1.397100 27 C 7.200494 5.971301 4.393824 3.765318 2.413226 28 C 7.394432 6.315386 5.204327 4.250429 2.783114 29 C 6.455592 5.537947 4.960782 3.745437 2.413816 30 C 5.092610 4.157581 3.789334 2.470634 1.398124 31 C 8.773062 7.727935 6.606960 5.678414 4.211122 32 H 6.503656 7.732524 9.807535 9.938760 11.272442 33 H 4.631631 5.287278 6.662884 7.261677 8.710590 34 H 3.879964 4.602660 6.243940 6.587556 7.955471 35 H 6.012228 7.084226 9.178121 8.922907 9.965454 36 H 1.080704 2.083065 4.441432 3.854082 4.912416 37 H 4.818310 3.473108 1.077488 2.232654 2.933937 38 H 6.183198 4.826873 2.704195 2.736410 2.159553 39 H 8.131417 6.855859 5.044654 4.638417 3.393148 40 H 6.937091 6.179306 5.903195 4.610612 3.394477 41 H 4.466053 3.771741 4.062184 2.659465 2.142663 42 H 2.683857 3.863078 6.046911 5.865852 7.061313 43 H 2.811376 3.521796 5.224716 5.426344 6.748056 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423538 13.663366 13.857824 12.841812 11.519266 33 H 9.571740 10.922370 11.468962 10.768540 9.397753 34 H 8.950847 10.230295 10.611995 9.794538 8.452742 35 H 11.205027 12.235143 12.155558 11.027886 9.879932 36 H 6.234441 7.305034 7.293899 6.206734 4.909734 37 H 2.874395 4.204698 5.250117 5.291920 4.306347 38 H 1.080104 2.124025 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256111 9.406240 9.520421 8.510177 7.224782 43 H 7.745629 8.999769 9.366545 8.566503 7.241153 31 32 33 34 35 31 C 0.000000 32 H 15.211905 0.000000 33 H 12.888574 4.154640 0.000000 34 H 11.997304 5.009410 3.572256 0.000000 35 H 13.365381 5.625238 7.019789 4.248423 0.000000 36 H 8.610299 6.655277 5.400994 4.512645 5.829791 37 H 6.580146 10.663072 7.284528 6.992192 10.106249 38 H 4.566832 12.441873 9.307489 8.857432 11.472526 39 H 2.665477 14.556787 11.644478 11.036657 13.196256 40 H 2.667042 13.167236 11.389159 10.313660 11.154579 41 H 4.582822 10.756408 8.957255 7.908357 9.025049 42 H 10.843716 4.579111 3.826537 4.525509 6.120840 43 H 10.742680 5.144391 2.779158 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585171 2.201495 0.000000 39 H 8.301859 4.644657 2.446030 0.000000 40 H 6.531422 6.313598 4.946141 4.292323 0.000000 41 H 4.104428 4.788720 4.288762 4.944385 2.472119 42 H 2.671296 7.015216 8.421342 10.333222 8.852931 43 H 3.371087 6.043241 7.693398 9.814052 9.103040 41 42 43 41 H 0.000000 42 H 6.493623 0.000000 43 H 6.735250 1.779717 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): 0.3356620 0.0584122 0.0556087 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 2821.9891767851 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 = 2821.9539866618 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2832. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 3098 2943. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2832. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 3313 2645. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.55D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001205 -0.000000250 -0.000000570 2 9 -0.000001740 0.000002889 0.000000626 3 9 0.000001051 -0.000000001 0.000000406 4 8 -0.000001620 0.000000078 -0.000000588 5 1 -0.000001767 0.000000697 -0.000000365 6 7 -0.000002441 -0.000000419 -0.000001132 7 7 -0.000000844 -0.000000650 -0.000000607 8 7 -0.000001230 -0.000000781 -0.000000827 9 7 0.000000623 -0.000000284 0.000000092 10 7 0.000003632 -0.000000759 0.000001057 11 6 -0.000001597 -0.000000433 -0.000000807 12 6 -0.000002177 -0.000000641 -0.000001123 13 6 -0.000000647 -0.000000958 -0.000000680 14 6 -0.000000698 -0.000000050 -0.000000298 15 6 -0.000000494 0.000000724 0.000000156 16 6 -0.000001214 0.000001491 0.000000207 17 6 -0.000001035 0.000002202 0.000000581 18 6 -0.000000145 0.000002198 0.000000933 19 6 0.000000550 0.000001492 0.000000853 20 6 0.000000349 0.000000730 0.000000470 21 6 0.000000031 -0.000000173 -0.000000065 22 6 -0.000000107 -0.000000220 -0.000000133 23 6 -0.000000629 -0.000000387 -0.000000423 24 6 0.000000346 -0.000000380 -0.000000042 25 6 0.000001037 -0.000000460 0.000000193 26 6 0.000000767 -0.000000611 0.000000038 27 6 0.000001430 -0.000000661 0.000000254 28 6 0.000002380 -0.000000619 0.000000655 29 6 0.000002659 -0.000000491 0.000000822 30 6 0.000001991 -0.000000396 0.000000581 31 6 0.000003085 -0.000000709 0.000000836 32 1 -0.000001538 -0.000000279 -0.000000715 33 1 -0.000002633 -0.000000717 -0.000001331 34 1 -0.000001930 0.000001511 -0.000000066 35 1 -0.000000025 0.000002814 0.000001257 36 1 0.000000761 -0.000000205 0.000000203 37 1 -0.000001023 -0.000000433 -0.000000584 38 1 0.000000043 -0.000000660 -0.000000280 39 1 0.000001229 -0.000000788 0.000000114 40 1 0.000003393 -0.000000434 0.000001106 41 1 0.000002193 -0.000000299 0.000000707 42 1 0.000000077 -0.000001184 -0.000000500 43 1 -0.000000887 -0.000001493 -0.000001009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003632 RMS 0.000001160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000035 RMS 0.000000008 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= 1.27D-11 DEPred=-1.02D-11 R=-1.24D+00 Trust test=-1.24D+00 RLast= 8.09D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00089 0.00346 0.00512 0.00618 0.00961 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01973 0.02088 0.02119 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02326 0.02383 0.02478 0.02504 0.02517 Eigenvalues --- 0.02724 0.02939 0.03939 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07141 0.07338 Eigenvalues --- 0.07947 0.08365 0.09125 0.11870 0.12707 Eigenvalues --- 0.14211 0.15808 0.15870 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16099 Eigenvalues --- 0.16142 0.16756 0.20178 0.21427 0.22088 Eigenvalues --- 0.22718 0.23006 0.23188 0.23739 0.23818 Eigenvalues --- 0.24025 0.24399 0.24804 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33117 0.34248 0.34730 Eigenvalues --- 0.34949 0.35365 0.35519 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38014 0.40979 Eigenvalues --- 0.41089 0.41391 0.42084 0.42497 0.42970 Eigenvalues --- 0.44026 0.45216 0.45580 0.46210 0.46382 Eigenvalues --- 0.46631 0.47178 0.47474 0.47844 0.49753 Eigenvalues --- 0.50297 0.52079 0.52447 0.52611 0.53458 Eigenvalues --- 0.53977 0.54752 0.55082 0.57035 0.57640 Eigenvalues --- 0.60902 0.67164 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-1.21352867D-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= 8.93653451D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001745 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 3.33857 -0.00000 0.00000 -0.00000 -0.00000 3.33857 R2 3.16845 -0.00000 0.00000 0.00000 0.00000 3.16845 R3 2.54961 0.00000 0.00000 -0.00000 -0.00000 2.54961 R4 2.60348 0.00000 0.00000 0.00000 0.00000 2.60348 R5 1.82366 0.00000 0.00000 -0.00000 -0.00000 1.82366 R6 2.66043 -0.00000 0.00000 -0.00000 -0.00000 2.66043 R7 2.56481 -0.00000 0.00000 0.00000 0.00000 2.56481 R8 2.49036 0.00000 0.00000 -0.00000 -0.00000 2.49036 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48893 -0.00000 0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 -0.00000 0.00000 0.00000 0.00000 2.53972 R12 2.71945 -0.00000 0.00000 -0.00000 -0.00000 2.71945 R13 2.53348 -0.00000 0.00000 -0.00000 -0.00000 2.53348 R14 2.51833 0.00000 0.00000 0.00000 0.00000 2.51833 R15 2.19015 0.00000 0.00000 0.00000 0.00000 2.19015 R16 2.03587 -0.00000 0.00000 -0.00000 -0.00000 2.03587 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92227 0.00000 0.00000 -0.00000 -0.00000 2.92227 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05588 0.00000 0.00000 -0.00000 -0.00000 2.05588 R21 2.93882 -0.00000 0.00000 -0.00000 -0.00000 2.93882 R22 2.78266 -0.00000 0.00000 -0.00000 -0.00000 2.78266 R23 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R24 2.62786 0.00000 0.00000 0.00000 0.00000 2.62786 R25 2.61310 0.00000 0.00000 -0.00000 -0.00000 2.61310 R26 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R27 2.63003 -0.00000 0.00000 0.00000 0.00000 2.63003 R28 2.61775 -0.00000 0.00000 -0.00000 -0.00000 2.61775 R29 2.05252 -0.00000 0.00000 -0.00000 -0.00000 2.05252 R30 2.58171 0.00000 0.00000 0.00000 0.00000 2.58171 R31 2.60113 -0.00000 0.00000 0.00000 0.00000 2.60113 R32 2.04223 -0.00000 0.00000 0.00000 0.00000 2.04223 R33 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R34 2.03616 0.00000 0.00000 0.00000 0.00000 2.03616 R35 2.77325 0.00000 0.00000 0.00000 0.00000 2.77325 R36 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R37 2.64207 0.00000 0.00000 0.00000 0.00000 2.64207 R38 2.61230 0.00000 0.00000 -0.00000 -0.00000 2.61230 R39 2.04110 0.00000 0.00000 -0.00000 -0.00000 2.04110 R40 2.64058 -0.00000 0.00000 -0.00000 -0.00000 2.64058 R41 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R42 2.64229 -0.00000 0.00000 -0.00000 -0.00000 2.64229 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61004 0.00000 0.00000 -0.00000 -0.00000 2.61004 R45 2.04086 -0.00000 0.00000 -0.00000 -0.00000 2.04086 R46 2.04025 0.00000 0.00000 -0.00000 -0.00000 2.04025 A1 1.55281 0.00000 0.00000 0.00000 0.00000 1.55281 A2 1.90712 0.00000 0.00000 0.00000 0.00000 1.90712 A3 1.78887 -0.00000 0.00000 -0.00000 -0.00000 1.78887 A4 1.78510 0.00000 0.00000 0.00000 0.00000 1.78510 A5 1.91589 -0.00000 0.00000 -0.00000 -0.00000 1.91589 A6 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A7 2.25339 0.00000 0.00000 0.00000 0.00000 2.25339 A8 1.95723 -0.00000 0.00000 0.00000 0.00000 1.95723 A9 2.01034 -0.00000 0.00000 -0.00000 -0.00000 2.01034 A10 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 0.00000 0.00000 0.00000 0.00000 2.12192 A12 1.92446 -0.00000 0.00000 0.00000 0.00000 1.92446 A13 2.21970 -0.00000 0.00000 -0.00000 -0.00000 2.21970 A14 2.13902 0.00000 0.00000 0.00000 0.00000 2.13902 A15 1.92989 0.00000 0.00000 -0.00000 -0.00000 1.92989 A16 1.87877 -0.00000 0.00000 0.00000 0.00000 1.87877 A17 1.91740 -0.00000 0.00000 -0.00000 -0.00000 1.91740 A18 1.92798 -0.00000 0.00000 0.00000 0.00000 1.92798 A19 1.88826 0.00000 0.00000 -0.00000 -0.00000 1.88826 A20 1.92181 -0.00000 0.00000 -0.00000 -0.00000 1.92181 A21 1.83125 0.00000 0.00000 -0.00000 -0.00000 1.83125 A22 1.95281 -0.00000 0.00000 -0.00000 -0.00000 1.95281 A23 1.95658 0.00000 0.00000 0.00000 0.00000 1.95658 A24 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A25 1.94803 -0.00000 0.00000 0.00000 0.00000 1.94803 A26 1.85764 0.00000 0.00000 -0.00000 -0.00000 1.85764 A27 2.09242 -0.00000 0.00000 0.00000 0.00000 2.09242 A28 2.12566 0.00000 0.00000 0.00000 0.00000 2.12566 A29 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 A30 2.06487 0.00000 0.00000 -0.00000 -0.00000 2.06487 A31 2.13967 -0.00000 0.00000 0.00000 0.00000 2.13967 A32 2.07712 -0.00000 0.00000 -0.00000 -0.00000 2.07712 A33 2.06157 -0.00000 0.00000 -0.00000 -0.00000 2.06157 A34 2.08879 -0.00000 0.00000 -0.00000 -0.00000 2.08879 A35 2.13195 0.00000 0.00000 0.00000 0.00000 2.13195 A36 2.08780 0.00000 0.00000 0.00000 0.00000 2.08780 A37 2.05453 -0.00000 0.00000 -0.00000 -0.00000 2.05453 A38 2.14004 -0.00000 0.00000 -0.00000 -0.00000 2.14004 A39 2.05210 -0.00000 0.00000 -0.00000 -0.00000 2.05210 A40 2.03362 0.00000 0.00000 -0.00000 -0.00000 2.03362 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.16342 0.00000 0.00000 0.00000 0.00000 2.16342 A43 2.22609 0.00000 0.00000 0.00000 0.00000 2.22609 A44 2.04278 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09488 A64 2.09907 0.00000 0.00000 -0.00000 -0.00000 2.09907 A65 2.09150 -0.00000 0.00000 0.00000 0.00000 2.09150 A66 2.09262 -0.00000 0.00000 0.00000 0.00000 2.09262 A67 2.08761 0.00000 0.00000 0.00000 0.00000 2.08761 A68 2.09416 0.00000 0.00000 -0.00000 -0.00000 2.09416 A69 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A70 2.10431 -0.00000 0.00000 0.00000 0.00000 2.10431 A71 2.07958 0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09930 0.00000 0.00000 -0.00000 -0.00000 2.09930 A73 3.14200 0.00000 0.00000 -0.00000 -0.00000 3.14200 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00594 0.00000 0.00000 0.00000 0.00000 -0.00594 D2 3.08046 0.00000 0.00000 0.00000 0.00000 3.08046 D3 0.00231 -0.00000 0.00000 0.00000 0.00000 0.00231 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13793 D5 -2.84931 -0.00000 0.00000 0.00000 0.00000 -2.84931 D6 -0.76889 0.00000 0.00000 0.00000 0.00000 -0.76889 D7 1.31659 -0.00000 0.00000 -0.00000 -0.00000 1.31659 D8 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D81 0.06310 -0.00000 0.00000 -0.00003 -0.00003 0.06307 D82 -3.07744 -0.00000 0.00000 -0.00003 -0.00003 -3.07747 D83 -3.13849 0.00000 0.00000 0.00000 0.00000 -3.13849 D84 0.00762 -0.00000 0.00000 -0.00000 -0.00000 0.00762 D85 0.00205 0.00000 0.00000 -0.00000 -0.00000 0.00205 D86 -3.13503 -0.00000 0.00000 -0.00000 -0.00000 -3.13503 D87 3.13865 0.00000 0.00000 -0.00000 -0.00000 3.13865 D88 -0.00152 -0.00000 0.00000 -0.00000 -0.00000 -0.00152 D89 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D90 3.14110 -0.00000 0.00000 0.00000 0.00000 3.14110 D91 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13655 0.00000 0.00000 0.00000 0.00000 3.13655 D94 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00379 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14090 0.00000 0.00000 -0.00000 -0.00000 3.14090 D97 3.13939 0.00000 0.00000 0.00000 0.00000 3.13939 D98 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D106 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.576414D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232998 5.345030 7.761934 2 9 0 -0.190511 7.364944 1.404124 3 9 0 2.984914 10.101591 4.850506 4 8 0 2.750461 5.900376 5.089310 5 1 0 1.807523 5.708601 5.015880 6 7 0 4.881590 6.221713 1.538578 7 7 0 4.823720 8.230834 2.567274 8 7 0 4.701907 7.230232 3.467401 9 7 0 1.897491 7.717778 8.766771 10 7 0 -0.126128 9.166921 15.928867 11 6 0 4.932422 7.573725 1.431008 12 6 0 4.726903 6.044485 2.835254 13 6 0 4.432869 7.515271 4.852067 14 6 0 2.936214 7.293472 5.171724 15 6 0 2.054723 8.057728 4.143425 16 6 0 1.276309 7.346427 3.231460 17 6 0 0.556276 8.057436 2.289051 18 6 0 0.540318 9.448878 2.264298 19 6 0 1.343751 10.158558 3.141666 20 6 0 2.091765 9.443497 4.033642 21 6 0 2.580970 7.822247 6.499324 22 6 0 2.227455 7.106035 7.620356 23 6 0 1.797238 5.503446 9.373221 24 6 0 1.660103 6.849269 9.749259 25 6 0 1.279791 7.324116 11.084756 26 6 0 1.086428 6.437879 12.147339 27 6 0 0.724756 6.907747 13.396083 28 6 0 0.552446 8.280027 13.595319 29 6 0 0.745445 9.175296 12.538756 30 6 0 1.106548 8.695447 11.294974 31 6 0 0.178040 8.769364 14.883566 32 1 0 5.059802 8.087038 0.492427 33 1 0 4.632996 5.108156 3.356886 34 1 0 1.257851 6.267782 3.199761 35 1 0 -0.142560 9.934013 1.572894 36 1 0 2.587619 8.896364 6.618275 37 1 0 1.651099 4.629205 9.985859 38 1 0 1.220017 5.374653 12.011951 39 1 0 0.576690 6.220009 14.215259 40 1 0 0.611390 10.235039 12.697903 41 1 0 1.257392 9.376963 10.471301 42 1 0 4.710496 8.546200 5.035050 43 1 0 5.017472 6.852215 5.486242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097548 0.000000 3 F 5.627315 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802503 4.447515 4.551040 0.965040 0.000000 6 N 6.820100 5.201083 5.442399 4.153633 4.669561 7 N 6.482607 5.219692 3.477655 4.011247 4.631930 8 N 5.300236 5.311404 3.620186 2.864829 3.618095 9 N 2.598499 7.661124 4.711920 4.189777 4.256063 10 N 9.320469 14.636237 11.544795 11.680800 11.610008 11 C 7.234265 5.127255 4.677163 4.576486 5.108325 12 C 5.566056 5.288923 4.853440 3.001310 3.659335 13 C 4.244609 5.769449 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407840 1.951935 15 C 4.525939 3.608988 2.354272 2.456200 2.518072 16 C 5.044407 2.343300 3.623751 2.777732 2.479681 17 C 6.334114 1.349196 4.078959 4.160386 3.810281 18 C 7.066169 2.369977 3.618087 5.045522 4.813179 19 C 6.731099 3.630053 2.369978 4.889199 4.850761 20 C 5.542341 4.055062 1.377705 3.755267 3.872343 21 C 2.802119 5.818186 2.842039 2.389656 2.695613 22 C 1.766696 6.674963 4.149599 2.851902 2.985375 23 C 1.676672 8.421569 6.558084 4.406595 4.362180 24 C 2.557422 8.563409 6.027480 4.878976 4.871112 25 C 3.983282 9.791735 7.034749 6.335241 6.302353 26 C 4.662695 10.858484 8.382769 7.271430 7.204827 27 C 6.038254 12.035523 9.398715 8.609341 8.534526 28 C 6.742911 12.248044 9.257795 9.101989 9.044016 29 C 6.300936 11.319603 8.061169 8.380898 8.351027 30 C 4.997655 10.063872 6.858329 7.001795 6.988536 31 C 8.164959 13.557417 10.503127 10.525013 10.459193 32 H 8.267717 5.377582 5.230337 5.589801 6.057715 33 H 5.022006 5.672089 5.466395 2.678216 3.331080 34 H 4.755607 2.554570 4.517278 2.435830 1.978158 35 H 8.062645 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103328 2.176103 3.367521 3.652130 37 H 2.407666 9.193583 7.622200 5.176936 5.088247 38 H 4.369171 10.884707 8.760429 7.109262 7.028634 39 H 6.719699 12.885056 10.419445 9.386714 9.295433 40 H 7.134816 11.680322 8.199578 9.014190 8.996269 41 H 4.954691 9.399911 5.924758 6.578886 6.597056 42 H 4.880715 6.212798 2.330436 3.293185 4.059507 43 H 3.899189 6.636991 3.885086 2.490560 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961774 6.874577 6.015461 0.000000 10 N 15.518760 14.279686 13.503660 7.582260 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781474 14.308887 13 C 3.585227 2.425917 1.439071 4.668411 12.091647 14 C 4.258275 3.350297 2.454870 3.766078 11.340365 15 C 4.259972 3.190856 2.854705 4.638493 12.036739 16 C 4.138706 3.715837 3.435680 5.582423 12.903689 17 C 4.758302 4.280018 4.388512 6.623828 13.701870 18 C 5.457831 4.463515 4.867102 6.864458 13.683717 19 C 5.530366 4.019481 4.467484 6.156773 12.909547 20 C 4.938458 3.329319 3.468719 5.041663 12.103386 21 C 5.697680 4.545095 3.747187 2.370522 9.902163 22 C 6.694362 5.791321 4.835842 1.340661 8.877948 23 C 8.450489 7.932159 6.804234 2.298064 7.752219 24 C 8.842346 7.968570 6.989953 1.332645 6.837375 25 C 10.262444 9.269793 8.351274 2.430962 5.370098 26 C 11.269241 10.438376 9.436145 3.704619 4.818498 27 C 12.583733 11.653977 10.700488 4.843757 3.498982 28 C 12.974712 11.826411 10.995218 5.043822 2.586985 29 C 12.117561 10.814564 10.085948 4.204693 3.500366 30 C 10.749771 9.497683 8.737526 2.823692 4.818168 31 C 14.377156 13.174346 12.375908 6.440304 1.158976 32 H 2.146073 2.093179 3.116517 8.865739 16.320040 33 H 2.146638 3.226606 2.126069 6.599998 14.041992 34 H 3.986620 4.119349 3.586010 5.788197 13.128235 35 H 6.246954 5.343552 5.862461 7.799062 14.376462 36 H 6.182182 4.674792 4.144178 2.545855 9.701792 37 H 9.183066 8.835874 7.652650 3.329590 7.685620 38 H 11.127272 10.504588 9.411486 4.059605 5.615660 39 H 13.387697 12.560105 11.556575 5.802917 3.480617 40 H 12.604441 11.153036 10.533915 4.841948 3.481945 41 H 10.143173 8.746768 8.094921 2.463340 5.634117 42 H 4.202122 2.490420 2.046795 4.746054 11.935388 43 H 4.000006 3.233961 2.078026 4.609268 11.868569 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249275 3.197754 1.546399 0.000000 15 C 3.984045 3.592354 2.540081 1.555157 0.000000 16 C 4.081722 3.709264 3.552287 2.553961 1.394116 17 C 4.485629 4.663094 4.678778 3.815436 2.384124 18 C 4.847799 5.426176 5.058393 4.340417 2.785649 19 C 4.741969 5.335279 4.410792 3.855618 2.433616 20 C 4.282415 4.464680 3.141439 2.575060 1.390604 21 C 5.592755 4.603355 2.497443 1.472522 2.425417 22 C 6.770790 5.501939 3.562969 2.556026 3.608962 23 C 8.786021 7.184753 5.606677 4.706807 5.825927 24 C 8.968065 7.606340 5.666946 4.772798 5.748171 25 C 10.324672 9.031851 6.987479 6.140734 7.022876 26 C 11.442096 10.006136 8.098175 7.267252 8.223390 27 C 12.700826 11.326673 9.333777 8.525222 9.418224 28 C 12.948108 11.755967 9.596197 8.809801 9.573116 29 C 11.978225 10.945865 8.685504 7.912894 8.569992 30 C 10.639238 9.576087 7.346311 6.542736 7.242263 31 C 14.317995 13.163546 10.968468 10.203217 10.926069 32 H 1.077335 3.125969 4.441443 5.199538 4.728757 33 H 3.142880 1.075933 2.840743 3.308824 3.995762 34 H 4.282108 3.495290 3.790393 2.785244 2.174722 35 H 5.598797 6.358746 6.126812 5.422442 3.867315 36 H 5.844245 5.198172 2.903765 2.187073 2.666865 37 H 9.624071 7.911684 6.513328 5.650286 6.786142 38 H 11.426908 9.846761 8.134409 7.308619 8.355198 39 H 13.573578 12.114438 10.208683 9.407721 10.344257 40 H 12.357056 11.479113 9.141006 8.408388 8.944439 41 H 9.923930 9.025083 6.717540 5.936740 6.512920 42 H 3.739528 3.331358 1.083224 2.176254 2.843718 43 H 4.119797 2.786502 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550701 4.677724 4.974498 4.273515 2.991214 22 C 4.497208 5.667524 6.084629 5.491584 4.283300 23 C 6.433442 7.632059 8.226972 7.791534 6.642429 24 C 6.547990 7.637592 8.002283 7.396740 6.291632 25 C 7.853328 8.855826 9.102852 8.433909 7.407381 26 C 8.964062 10.004493 10.345958 9.747401 8.710714 27 C 10.189024 11.167647 11.419632 10.775157 9.795614 28 C 10.430971 11.308460 11.391154 10.650536 9.754427 29 C 9.500123 10.312219 10.280147 9.467317 8.615190 30 C 8.177343 9.045248 9.079724 8.286941 7.365948 31 C 11.789933 12.620290 12.642741 11.881118 11.038009 32 H 4.729231 4.848761 5.041812 5.011855 4.815539 33 H 4.036451 5.143751 6.065116 6.030922 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948715 4.855135 4.842915 3.902198 2.688039 37 H 7.290108 8.496603 9.169820 8.804044 7.668148 38 H 8.999338 10.108050 10.586692 10.078840 8.998270 39 H 11.063550 12.066939 12.379515 11.778159 10.786643 40 H 9.919664 10.634340 10.463422 9.584564 8.825388 41 H 7.519224 8.317568 8.238584 7.371696 6.491846 42 H 4.060300 5.003694 5.087463 4.185640 2.943758 43 H 4.395974 5.619329 6.096597 5.470390 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515219 2.218117 1.404084 0.000000 25 C 4.792430 3.598290 2.551851 1.467539 0.000000 26 C 6.004182 4.716137 3.012332 2.499826 1.397100 27 C 7.200495 5.971301 4.393825 3.765318 2.413226 28 C 7.394432 6.315386 5.204328 4.250430 2.783114 29 C 6.455590 5.537947 4.960783 3.745437 2.413816 30 C 5.092608 4.157581 3.789335 2.470634 1.398124 31 C 8.773062 7.727935 6.606960 5.678414 4.211122 32 H 6.503655 7.732524 9.807536 9.938760 11.272442 33 H 4.631632 5.287280 6.662887 7.261680 8.710593 34 H 3.879964 4.602658 6.243937 6.587553 7.955467 35 H 6.012227 7.084224 9.178117 8.922902 9.965448 36 H 1.080704 2.083065 4.441432 3.854082 4.912416 37 H 4.818310 3.473108 1.077488 2.232655 2.933938 38 H 6.183201 4.826875 2.704195 2.736411 2.159554 39 H 8.131419 6.855860 5.044654 4.638417 3.393148 40 H 6.937089 6.179305 5.903196 4.610612 3.394477 41 H 4.466050 3.771739 4.062185 2.659465 2.142663 42 H 2.683857 3.863078 6.046913 5.865854 7.061315 43 H 2.811377 3.521798 5.224719 5.426348 6.748060 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785012 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423542 13.663370 13.857824 12.841808 11.519262 33 H 9.571748 10.922378 11.468965 10.768539 9.397751 34 H 8.950836 10.230284 10.611991 9.794541 8.452746 35 H 11.205010 12.235126 12.155550 11.027889 9.879937 36 H 6.234443 7.305035 7.293898 6.206731 4.909731 37 H 2.874396 4.204699 5.250119 5.291922 4.306349 38 H 1.080104 2.124024 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139423 1.079656 42 H 8.256122 9.406249 9.520423 8.510171 7.224775 43 H 7.745644 8.999782 9.366549 8.566498 7.241146 31 32 33 34 35 31 C 0.000000 32 H 15.211904 0.000000 33 H 12.888577 4.154640 0.000000 34 H 11.997299 5.009410 3.572258 0.000000 35 H 13.365372 5.625237 7.019791 4.248423 0.000000 36 H 8.610298 6.655276 5.400994 4.512645 5.829790 37 H 6.580149 10.663072 7.284530 6.992189 10.106245 38 H 4.566831 12.441881 9.307502 8.857415 11.472501 39 H 2.665477 14.556793 11.644488 11.036642 13.196232 40 H 2.667042 13.167229 11.389155 10.313667 11.154590 41 H 4.582822 10.756400 8.957249 7.908369 9.025065 42 H 10.843718 4.579111 3.826537 4.525509 6.120841 43 H 10.742684 5.144391 2.779158 4.438953 7.172008 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585175 2.201494 0.000000 39 H 8.301861 4.644657 2.446030 0.000000 40 H 6.531418 6.313601 4.946141 4.292323 0.000000 41 H 4.104423 4.788723 4.288762 4.944385 2.472119 42 H 2.671296 7.015217 8.421360 10.333236 8.852919 43 H 3.371087 6.043244 7.693422 9.814071 9.103028 41 42 43 41 H 0.000000 42 H 6.493606 0.000000 43 H 6.735233 1.779717 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): 0.3356619 0.0584122 0.0556087 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 2821.9892645490 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 = 2821.9540744249 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= 0.000026 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2688. 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 3.33D-15 for 2139. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2475 1688. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.32D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001193 -0.000000255 -0.000000592 2 9 -0.000001740 0.000002893 0.000000626 3 9 0.000001001 -0.000000042 0.000000363 4 8 -0.000001615 0.000000065 -0.000000591 5 1 -0.000001765 0.000000708 -0.000000367 6 7 -0.000002424 -0.000000429 -0.000001123 7 7 -0.000000830 -0.000000632 -0.000000611 8 7 -0.000001233 -0.000000798 -0.000000833 9 7 0.000000628 -0.000000287 0.000000116 10 7 0.000003634 -0.000000758 0.000001061 11 6 -0.000001615 -0.000000425 -0.000000807 12 6 -0.000002188 -0.000000650 -0.000001121 13 6 -0.000000641 -0.000000952 -0.000000666 14 6 -0.000000694 -0.000000095 -0.000000273 15 6 -0.000000507 0.000000810 0.000000132 16 6 -0.000001240 0.000001481 0.000000180 17 6 -0.000001034 0.000002173 0.000000586 18 6 -0.000000137 0.000002217 0.000000935 19 6 0.000000595 0.000001411 0.000000909 20 6 0.000000386 0.000000808 0.000000485 21 6 0.000000034 -0.000000174 -0.000000076 22 6 -0.000000105 -0.000000211 -0.000000152 23 6 -0.000000654 -0.000000373 -0.000000395 24 6 0.000000338 -0.000000381 -0.000000025 25 6 0.000001045 -0.000000467 0.000000191 26 6 0.000000776 -0.000000605 0.000000028 27 6 0.000001450 -0.000000677 0.000000244 28 6 0.000002386 -0.000000616 0.000000630 29 6 0.000002647 -0.000000486 0.000000805 30 6 0.000001980 -0.000000407 0.000000585 31 6 0.000003072 -0.000000697 0.000000865 32 1 -0.000001536 -0.000000279 -0.000000717 33 1 -0.000002637 -0.000000713 -0.000001333 34 1 -0.000001931 0.000001505 -0.000000067 35 1 -0.000000036 0.000002822 0.000001243 36 1 0.000000765 -0.000000198 0.000000202 37 1 -0.000001026 -0.000000433 -0.000000580 38 1 0.000000056 -0.000000658 -0.000000280 39 1 0.000001236 -0.000000790 0.000000123 40 1 0.000003384 -0.000000437 0.000001105 41 1 0.000002182 -0.000000298 0.000000702 42 1 0.000000073 -0.000001178 -0.000000501 43 1 -0.000000890 -0.000001491 -0.000001013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003634 RMS 0.000001160 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 0.000000011 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= 1.73D-11 DEPred=-1.58D-12 R=-1.10D+01 Trust test=-1.10D+01 RLast= 5.68D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00089 0.00346 0.00512 0.00618 0.00961 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01973 0.02088 0.02119 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02326 0.02383 0.02478 0.02504 0.02517 Eigenvalues --- 0.02724 0.02939 0.03939 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07141 0.07338 Eigenvalues --- 0.07947 0.08365 0.09125 0.11870 0.12707 Eigenvalues --- 0.14211 0.15808 0.15870 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16099 Eigenvalues --- 0.16142 0.16756 0.20178 0.21427 0.22088 Eigenvalues --- 0.22718 0.23006 0.23188 0.23739 0.23818 Eigenvalues --- 0.24025 0.24399 0.24804 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33117 0.34248 0.34730 Eigenvalues --- 0.34949 0.35365 0.35519 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38014 0.40979 Eigenvalues --- 0.41089 0.41391 0.42084 0.42497 0.42970 Eigenvalues --- 0.44026 0.45216 0.45580 0.46210 0.46382 Eigenvalues --- 0.46631 0.47178 0.47474 0.47844 0.49753 Eigenvalues --- 0.50297 0.52079 0.52447 0.52611 0.53458 Eigenvalues --- 0.53977 0.54752 0.55082 0.57035 0.57640 Eigenvalues --- 0.60902 0.67164 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-2.96111119D-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= 8.93653451D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002818 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 3.33857 0.00000 0.00000 0.00000 0.00000 3.33857 R2 3.16845 0.00000 0.00000 0.00000 0.00000 3.16845 R3 2.54961 -0.00000 0.00000 0.00000 0.00000 2.54961 R4 2.60348 -0.00000 0.00000 -0.00000 -0.00000 2.60348 R5 1.82366 -0.00000 0.00000 0.00000 0.00000 1.82366 R6 2.66043 -0.00000 0.00000 0.00000 0.00000 2.66043 R7 2.56481 0.00000 0.00000 -0.00000 -0.00000 2.56481 R8 2.49036 -0.00000 0.00000 0.00000 0.00000 2.49036 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48893 0.00000 0.00000 0.00000 0.00000 2.48893 R11 2.53972 -0.00000 0.00000 -0.00000 -0.00000 2.53972 R12 2.71945 0.00000 0.00000 0.00000 0.00000 2.71945 R13 2.53348 0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.51833 0.00000 0.00000 -0.00000 -0.00000 2.51833 R15 2.19015 0.00000 0.00000 -0.00000 -0.00000 2.19015 R16 2.03587 0.00000 0.00000 0.00000 0.00000 2.03587 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92227 -0.00000 0.00000 0.00000 0.00000 2.92227 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05588 -0.00000 0.00000 0.00000 0.00000 2.05588 R21 2.93882 0.00000 0.00000 0.00000 0.00000 2.93882 R22 2.78266 -0.00000 0.00000 -0.00000 -0.00000 2.78266 R23 2.63450 0.00000 0.00000 -0.00000 -0.00000 2.63450 R24 2.62786 -0.00000 0.00000 -0.00000 -0.00000 2.62786 R25 2.61310 -0.00000 0.00000 0.00000 0.00000 2.61310 R26 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R27 2.63003 0.00000 0.00000 -0.00000 -0.00000 2.63003 R28 2.61775 -0.00000 0.00000 0.00000 0.00000 2.61775 R29 2.05252 0.00000 0.00000 0.00000 0.00000 2.05252 R30 2.58171 -0.00000 0.00000 -0.00000 -0.00000 2.58171 R31 2.60113 0.00000 0.00000 -0.00000 -0.00000 2.60113 R32 2.04223 0.00000 0.00000 -0.00000 -0.00000 2.04223 R33 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R34 2.03616 0.00000 0.00000 0.00000 0.00000 2.03616 R35 2.77325 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1.95723 0.00000 0.00000 -0.00000 -0.00000 1.95723 A9 2.01034 0.00000 0.00000 0.00000 0.00000 2.01034 A10 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A11 2.12192 0.00000 0.00000 -0.00000 -0.00000 2.12192 A12 1.92446 -0.00000 0.00000 -0.00000 -0.00000 1.92446 A13 2.21970 0.00000 0.00000 0.00000 0.00000 2.21970 A14 2.13902 0.00000 0.00000 -0.00000 -0.00000 2.13902 A15 1.92989 -0.00000 0.00000 0.00000 0.00000 1.92989 A16 1.87877 0.00000 0.00000 -0.00000 -0.00000 1.87877 A17 1.91740 -0.00000 0.00000 0.00000 0.00000 1.91740 A18 1.92798 0.00000 0.00000 -0.00000 -0.00000 1.92798 A19 1.88826 -0.00000 0.00000 0.00000 0.00000 1.88826 A20 1.92181 0.00000 0.00000 0.00000 0.00000 1.92181 A21 1.83125 -0.00000 0.00000 0.00000 0.00000 1.83125 A22 1.95281 0.00000 0.00000 0.00000 0.00000 1.95281 A23 1.95658 0.00000 0.00000 -0.00000 -0.00000 1.95658 A24 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A25 1.94803 -0.00000 0.00000 -0.00000 -0.00000 1.94803 A26 1.85764 0.00000 0.00000 0.00000 0.00000 1.85764 A27 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A28 2.12566 -0.00000 0.00000 -0.00000 -0.00000 2.12566 A29 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 A30 2.06487 -0.00000 0.00000 0.00000 0.00000 2.06487 A31 2.13967 0.00000 0.00000 -0.00000 -0.00000 2.13967 A32 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A33 2.06157 0.00000 0.00000 0.00000 0.00000 2.06157 A34 2.08879 0.00000 0.00000 0.00000 0.00000 2.08879 A35 2.13195 -0.00000 0.00000 -0.00000 -0.00000 2.13195 A36 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A37 2.05453 0.00000 0.00000 0.00000 0.00000 2.05453 A38 2.14004 0.00000 0.00000 0.00000 0.00000 2.14004 A39 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 A40 2.03362 -0.00000 0.00000 0.00000 0.00000 2.03362 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.16342 -0.00000 0.00000 -0.00000 -0.00000 2.16342 A43 2.22609 0.00000 0.00000 0.00000 0.00000 2.22609 A44 2.04278 -0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01429 0.00000 0.00000 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2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A65 2.09150 -0.00000 0.00000 -0.00000 -0.00000 2.09150 A66 2.09262 0.00000 0.00000 -0.00000 -0.00000 2.09262 A67 2.08761 -0.00000 0.00000 -0.00000 -0.00000 2.08761 A68 2.09416 0.00000 0.00000 0.00000 0.00000 2.09416 A69 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A70 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A71 2.07958 0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A73 3.14200 -0.00000 0.00000 0.00000 0.00000 3.14200 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00594 -0.00000 0.00000 -0.00000 -0.00000 -0.00594 D2 3.08046 -0.00000 0.00000 -0.00000 -0.00000 3.08046 D3 0.00231 0.00000 0.00000 -0.00000 -0.00000 0.00231 D4 3.13793 0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.84931 0.00000 0.00000 0.00000 0.00000 -2.84931 D6 -0.76889 -0.00000 0.00000 -0.00000 -0.00000 -0.76889 D7 1.31659 0.00000 0.00000 0.00000 0.00000 1.31659 D8 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D9 3.13666 -0.00000 0.00000 -0.00000 -0.00000 3.13666 D10 -0.01124 -0.00000 0.00000 -0.00000 -0.00000 -0.01124 D11 3.13337 -0.00000 0.00000 -0.00000 -0.00000 3.13337 D12 -0.01275 0.00000 0.00000 0.00000 0.00000 -0.01275 D13 -3.04142 0.00000 0.00000 -0.00000 -0.00000 -3.04142 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00595 D15 -3.12773 0.00000 0.00000 0.00000 0.00000 -3.12773 D16 0.01589 0.00000 0.00000 0.00000 0.00000 0.01589 D17 -3.12856 0.00000 0.00000 0.00000 0.00000 -3.12856 D18 3.03232 0.00000 0.00000 0.00000 0.00000 3.03233 D19 -0.11212 0.00000 0.00000 0.00000 0.00000 -0.11212 D20 1.76021 0.00000 0.00000 0.00000 0.00000 1.76021 D21 -0.34729 0.00000 0.00000 0.00000 0.00000 -0.34729 D22 -2.43999 0.00000 0.00000 0.00000 0.00000 -2.43999 D23 -1.24429 0.00000 0.00000 0.00000 0.00000 -1.24429 D24 2.93140 0.00000 0.00000 0.00000 0.00000 2.93140 D25 0.83869 -0.00000 0.00000 0.00000 0.00000 0.83869 D26 0.00804 0.00000 0.00000 0.00000 0.00000 0.00804 D27 -3.08098 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0.10710 0.00000 0.00000 0.00000 0.00000 0.10710 D46 -3.02571 0.00000 0.00000 0.00000 0.00000 -3.02570 D47 -1.94156 0.00000 0.00000 0.00000 0.00000 -1.94156 D48 1.20882 0.00000 0.00000 0.00000 0.00000 1.20882 D49 2.24751 0.00000 0.00000 0.00000 0.00000 2.24751 D50 -0.88530 0.00000 0.00000 0.00000 0.00000 -0.88530 D51 -3.08673 0.00000 0.00000 0.00000 0.00000 -3.08673 D52 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D53 -0.02846 0.00000 0.00000 -0.00000 -0.00000 -0.02846 D54 3.05321 -0.00000 0.00000 -0.00000 -0.00000 3.05321 D55 0.03888 -0.00000 0.00000 -0.00000 -0.00000 0.03888 D56 3.13427 -0.00000 0.00000 -0.00000 -0.00000 3.13427 D57 -3.01772 -0.00000 0.00000 -0.00000 -0.00000 -3.01772 D58 0.07767 -0.00000 0.00000 -0.00000 -0.00000 0.07767 D59 3.13592 -0.00000 0.00000 -0.00000 -0.00000 3.13592 D60 -0.05089 0.00000 0.00000 0.00000 0.00000 -0.05089 D61 0.05206 0.00000 0.00000 0.00000 0.00000 0.05206 D62 -3.13475 0.00000 0.00000 0.00000 0.00000 -3.13475 D63 -3.10158 0.00000 0.00000 0.00000 0.00000 -3.10158 D64 0.08206 0.00000 0.00000 -0.00000 -0.00000 0.08206 D65 0.08592 -0.00000 0.00000 -0.00000 -0.00000 0.08592 D66 -3.01363 -0.00000 0.00000 -0.00000 -0.00000 -3.01363 D67 -0.03782 0.00000 0.00000 0.00000 0.00000 -0.03782 D68 3.05958 0.00000 0.00000 0.00000 0.00000 3.05958 D69 3.05048 -0.00000 0.00000 0.00000 0.00000 3.05048 D70 -0.04363 -0.00000 0.00000 0.00000 0.00000 -0.04363 D71 0.08518 0.00000 0.00000 -0.00000 -0.00000 0.08518 D72 -3.11610 -0.00000 0.00000 -0.00000 -0.00000 -3.11610 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01683 0.00000 0.00000 -0.00000 -0.00000 0.01683 D75 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00174 D76 3.13365 0.00000 0.00000 -0.00000 -0.00000 3.13365 D77 -3.13333 -0.00000 0.00000 0.00000 0.00000 -3.13333 D78 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D79 -3.08876 0.00000 0.00000 0.00005 0.00005 -3.08871 D80 0.05389 0.00000 0.00000 0.00004 0.00004 0.05393 D81 0.06307 0.00000 0.00000 0.00005 0.00005 0.06312 D82 -3.07747 0.00000 0.00000 0.00005 0.00005 -3.07742 D83 -3.13849 -0.00000 0.00000 -0.00000 -0.00000 -3.13849 D84 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D85 0.00205 -0.00000 0.00000 0.00000 0.00000 0.00205 D86 -3.13503 0.00000 0.00000 0.00000 0.00000 -3.13503 D87 3.13865 -0.00000 0.00000 0.00000 0.00000 3.13865 D88 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D89 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D90 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D91 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D94 -0.00379 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D97 3.13939 -0.00000 0.00000 -0.00000 -0.00000 3.13939 D98 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D106 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 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=-4.118807D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232980 5.345030 7.761930 2 9 0 -0.190504 7.364965 1.404113 3 9 0 2.984925 10.101590 4.850509 4 8 0 2.750447 5.900376 5.089307 5 1 0 1.807508 5.708606 5.015874 6 7 0 4.881589 6.221702 1.538582 7 7 0 4.823728 8.230823 2.567279 8 7 0 4.701906 7.230221 3.467406 9 7 0 1.897487 7.717779 8.766771 10 7 0 -0.126116 9.166918 15.928873 11 6 0 4.932430 7.573714 1.431014 12 6 0 4.726896 6.044475 2.835257 13 6 0 4.432865 7.515262 4.852070 14 6 0 2.936208 7.293471 5.171724 15 6 0 2.054724 8.057733 4.143422 16 6 0 1.276309 7.346438 3.231454 17 6 0 0.556283 8.057452 2.289043 18 6 0 0.540333 9.448894 2.264292 19 6 0 1.343767 10.158568 3.141663 20 6 0 2.091775 9.443502 4.033641 21 6 0 2.580964 7.822246 6.499323 22 6 0 2.227446 7.106036 7.620355 23 6 0 1.797223 5.503446 9.373218 24 6 0 1.660097 6.849270 9.749258 25 6 0 1.279788 7.324117 11.084756 26 6 0 1.086477 6.437882 12.147351 27 6 0 0.724808 6.907749 13.396096 28 6 0 0.552450 8.280025 13.595322 29 6 0 0.745399 9.175291 12.538747 30 6 0 1.106500 8.695443 11.294964 31 6 0 0.178049 8.769362 14.883570 32 1 0 5.059817 8.087027 0.492433 33 1 0 4.632980 5.108146 3.356889 34 1 0 1.257845 6.267792 3.199754 35 1 0 -0.142539 9.934034 1.572886 36 1 0 2.587619 8.896363 6.618275 37 1 0 1.651077 4.629206 9.985856 38 1 0 1.220106 5.374660 12.011972 39 1 0 0.576782 6.220014 14.215283 40 1 0 0.611307 10.235030 12.697886 41 1 0 1.257305 9.376956 10.471281 42 1 0 4.710497 8.546189 5.035054 43 1 0 5.017463 6.852202 5.486246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097553 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802506 4.447515 4.551040 0.965040 0.000000 6 N 6.820098 5.201082 5.442401 4.153633 4.669561 7 N 6.482606 5.219692 3.477658 4.011248 4.631931 8 N 5.300234 5.311403 3.620188 2.864829 3.618094 9 N 2.598499 7.661130 4.711920 4.189777 4.256066 10 N 9.320468 14.636250 11.544797 11.680800 11.610011 11 C 7.234264 5.127256 4.677166 4.576486 5.108326 12 C 5.566053 5.288921 4.853441 3.001309 3.659334 13 C 4.244607 5.769448 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407840 1.951935 15 C 4.525940 3.608988 2.354272 2.456200 2.518072 16 C 5.044410 2.343300 3.623751 2.777733 2.479682 17 C 6.334117 1.349196 4.078959 4.160386 3.810282 18 C 7.066172 2.369977 3.618088 5.045523 4.813179 19 C 6.731101 3.630053 2.369978 4.889199 4.850761 20 C 5.542343 4.055062 1.377704 3.755267 3.872343 21 C 2.802119 5.818187 2.842038 2.389656 2.695613 22 C 1.766696 6.674967 4.149599 2.851902 2.985377 23 C 1.676672 8.421576 6.558084 4.406595 4.362183 24 C 2.557422 8.563417 6.027479 4.878976 4.871115 25 C 3.983282 9.791745 7.034749 6.335241 6.302356 26 C 4.662694 10.858514 8.382766 7.271430 7.204838 27 C 6.038253 12.035552 9.398714 8.609342 8.534536 28 C 6.742910 12.248056 9.257796 9.101989 9.044019 29 C 6.300935 11.319597 8.061173 8.380897 8.351023 30 C 4.997655 10.063862 6.858333 7.001795 6.988531 31 C 8.164958 13.557430 10.503128 10.525013 10.459196 32 H 8.267717 5.377583 5.230341 5.589802 6.057716 33 H 5.022002 5.672087 5.466395 2.678214 3.331078 34 H 4.755611 2.554570 4.517278 2.435830 1.978159 35 H 8.062649 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103329 2.176102 3.367520 3.652130 37 H 2.407667 9.193590 7.622200 5.176937 5.088250 38 H 4.369170 10.884751 8.760423 7.109262 7.028651 39 H 6.719698 12.885096 10.419442 9.386715 9.295447 40 H 7.134815 11.680302 8.199585 9.014190 8.996261 41 H 4.954690 9.399882 5.924765 6.578885 6.597043 42 H 4.880714 6.212796 2.330436 3.293185 4.059507 43 H 3.899186 6.636991 3.885086 2.490561 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961773 6.874577 6.015459 0.000000 10 N 15.518759 14.279686 13.503657 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781472 14.308884 13 C 3.585227 2.425917 1.439071 4.668409 12.091643 14 C 4.258276 3.350298 2.454870 3.766078 11.340366 15 C 4.259972 3.190857 2.854705 4.638496 12.036744 16 C 4.138706 3.715838 3.435679 5.582427 12.903697 17 C 4.758302 4.280019 4.388511 6.623833 13.701881 18 C 5.457831 4.463516 4.867101 6.864463 13.683729 19 C 5.530367 4.019483 4.467484 6.156776 12.909557 20 C 4.938459 3.329321 3.468720 5.041666 12.103392 21 C 5.697680 4.545096 3.747187 2.370522 9.902163 22 C 6.694361 5.791321 4.835841 1.340661 8.877948 23 C 8.450487 7.932158 6.804231 2.298064 7.752217 24 C 8.842344 7.968568 6.989950 1.332645 6.837374 25 C 10.262442 9.269792 8.351271 2.430962 5.370098 26 C 11.269232 10.438366 9.436132 3.704618 4.818498 27 C 12.583725 11.653968 10.700476 4.843757 3.498982 28 C 12.974710 11.826410 10.995215 5.043823 2.586985 29 C 12.117565 10.814572 10.085955 4.204694 3.500366 30 C 10.749775 9.497692 8.737533 2.823694 4.818168 31 C 14.377154 13.174346 12.375906 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865740 16.320041 33 H 2.146638 3.226606 2.126069 6.599995 14.041987 34 H 3.986619 4.119349 3.586009 5.788202 13.128242 35 H 6.246955 5.343552 5.862461 7.799068 14.376477 36 H 6.182183 4.674794 4.144178 2.545855 9.701793 37 H 9.183065 8.835873 7.652649 3.329590 7.685616 38 H 11.127256 10.504570 9.411464 4.059603 5.615660 39 H 13.387685 12.560092 11.556558 5.802916 3.480617 40 H 12.604450 11.153050 10.533928 4.841950 3.481944 41 H 10.143183 8.746785 8.094938 2.463343 5.634117 42 H 4.202122 2.490420 2.046795 4.746051 11.935385 43 H 4.000006 3.233960 2.078026 4.609264 11.868562 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249276 3.197754 1.546399 0.000000 15 C 3.984046 3.592354 2.540080 1.555157 0.000000 16 C 4.081723 3.709263 3.552287 2.553961 1.394116 17 C 4.485630 4.663093 4.678778 3.815436 2.384124 18 C 4.847800 5.426175 5.058392 4.340417 2.785649 19 C 4.741971 5.335279 4.410792 3.855618 2.433616 20 C 4.282417 4.464681 3.141439 2.575060 1.390604 21 C 5.592756 4.603354 2.497442 1.472522 2.425417 22 C 6.770790 5.501938 3.562968 2.556026 3.608964 23 C 8.786020 7.184750 5.606674 4.706807 5.825929 24 C 8.968064 7.606337 5.666943 4.772798 5.748174 25 C 10.324671 9.031847 6.987475 6.140734 7.022879 26 C 11.442087 10.006124 8.098160 7.267250 8.223399 27 C 12.700819 11.326662 9.333764 8.525220 9.418233 28 C 12.948108 11.755963 9.596194 8.809801 9.573121 29 C 11.978231 10.945869 8.685511 7.912896 8.569991 30 C 10.639245 9.576092 7.346320 6.542738 7.242261 31 C 14.317995 13.163543 10.968465 10.203218 10.926074 32 H 1.077335 3.125969 4.441443 5.199539 4.728759 33 H 3.142880 1.075933 2.840743 3.308823 3.995761 34 H 4.282108 3.495289 3.790393 2.785244 2.174722 35 H 5.598798 6.358745 6.126812 5.422442 3.867315 36 H 5.844247 5.198172 2.903765 2.187073 2.666865 37 H 9.624070 7.911682 6.513326 5.650287 6.786145 38 H 11.426892 9.846742 8.134383 7.308614 8.355210 39 H 13.573566 12.114423 10.208663 9.407718 10.344269 40 H 12.357067 11.479123 9.141021 8.408392 8.944435 41 H 9.923944 9.025096 6.717560 5.936744 6.512912 42 H 3.739528 3.331358 1.083224 2.176254 2.843717 43 H 4.119797 2.786503 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550702 4.677725 4.974499 4.273515 2.991215 22 C 4.497211 5.667527 6.084632 5.491586 4.283302 23 C 6.433447 7.632065 8.226978 7.791537 6.642431 24 C 6.547995 7.637599 8.002289 7.396745 6.291635 25 C 7.853335 8.855835 9.102860 8.433916 7.407384 26 C 8.964080 10.004516 10.345981 9.747416 8.710722 27 C 10.189041 11.167670 11.419655 10.775172 9.795622 28 C 10.430979 11.308470 11.391165 10.650544 9.754432 29 C 9.500120 10.312214 10.280143 9.467316 8.615190 30 C 8.177337 9.045240 9.079717 8.286938 7.365947 31 C 11.789940 12.620301 12.642753 11.881127 11.038015 32 H 4.729232 4.848762 5.041815 5.011858 4.815542 33 H 4.036450 5.143750 6.065115 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948716 4.855136 4.842916 3.902199 2.688039 37 H 7.290113 8.496609 9.169825 8.804048 7.668150 38 H 8.999364 10.108085 10.586724 10.078861 8.998280 39 H 11.063573 12.066971 12.379546 11.778180 10.786654 40 H 9.919653 10.634325 10.463409 9.584557 8.825386 41 H 7.519206 8.317544 8.238561 7.371682 6.491839 42 H 4.060299 5.003692 5.087462 4.185638 2.943757 43 H 4.395974 5.619329 6.096596 5.470390 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792431 3.598290 2.551851 1.467538 0.000000 26 C 6.004180 4.716136 3.012332 2.499826 1.397100 27 C 7.200494 5.971301 4.393824 3.765317 2.413226 28 C 7.394433 6.315386 5.204326 4.250429 2.783114 29 C 6.455593 5.537948 4.960781 3.745437 2.413816 30 C 5.092611 4.157582 3.789333 2.470633 1.398124 31 C 8.773063 7.727935 6.606959 5.678413 4.211122 32 H 6.503656 7.732524 9.807535 9.938760 11.272442 33 H 4.631631 5.287277 6.662882 7.261675 8.710589 34 H 3.879965 4.602661 6.243942 6.587558 7.955474 35 H 6.012229 7.084227 9.178124 8.922910 9.965458 36 H 1.080704 2.083065 4.441432 3.854081 4.912416 37 H 4.818310 3.473108 1.077488 2.232654 2.933936 38 H 6.183196 4.826872 2.704195 2.736410 2.159553 39 H 8.131416 6.855859 5.044654 4.638417 3.393148 40 H 6.937093 6.179307 5.903194 4.610612 3.394477 41 H 4.466055 3.771742 4.062183 2.659465 2.142663 42 H 2.683857 3.863077 6.046910 5.865850 7.061311 43 H 2.811376 3.521795 5.224714 5.426342 6.748053 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423535 13.663364 13.857824 12.841814 11.519269 33 H 9.571735 10.922365 11.468960 10.768541 9.397755 34 H 8.950854 10.230302 10.611998 9.794536 8.452740 35 H 11.205037 12.235154 12.155563 11.027884 9.879929 36 H 6.234440 7.305034 7.293899 6.206736 4.909735 37 H 2.874395 4.204697 5.250115 5.291918 4.306345 38 H 1.080104 2.124025 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256104 9.406234 9.520419 8.510181 7.224787 43 H 7.745620 8.999761 9.366543 8.566507 7.241158 31 32 33 34 35 31 C 0.000000 32 H 15.211905 0.000000 33 H 12.888572 4.154640 0.000000 34 H 11.997307 5.009410 3.572255 0.000000 35 H 13.365386 5.625239 7.019789 4.248423 0.000000 36 H 8.610300 6.655278 5.400993 4.512645 5.829791 37 H 6.580145 10.663072 7.284527 6.992194 10.106251 38 H 4.566832 12.441868 9.307481 8.857443 11.472541 39 H 2.665477 14.556783 11.644471 11.036666 13.196270 40 H 2.667042 13.167240 11.389162 10.313656 11.154573 41 H 4.582822 10.756413 8.957259 7.908350 9.025039 42 H 10.843715 4.579111 3.826537 4.525508 6.120840 43 H 10.742677 5.144391 2.779159 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585169 2.201496 0.000000 39 H 8.301857 4.644656 2.446031 0.000000 40 H 6.531424 6.313596 4.946141 4.292323 0.000000 41 H 4.104432 4.788719 4.288762 4.944385 2.472119 42 H 2.671296 7.015215 8.421331 10.333213 8.852939 43 H 3.371086 6.043240 7.693383 9.814040 9.103047 41 42 43 41 H 0.000000 42 H 6.493633 0.000000 43 H 6.735261 1.779717 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): 0.3356621 0.0584122 0.0556087 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 2821.9891165197 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 = 2821.9539263973 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= -0.000042 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1277. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2894 1244. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1277. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3333 1194. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.45D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001222 -0.000000266 -0.000000570 2 9 -0.000001743 0.000002887 0.000000625 3 9 0.000001045 -0.000000005 0.000000399 4 8 -0.000001631 0.000000079 -0.000000590 5 1 -0.000001761 0.000000693 -0.000000358 6 7 -0.000002468 -0.000000421 -0.000001129 7 7 -0.000000862 -0.000000649 -0.000000617 8 7 -0.000001228 -0.000000775 -0.000000810 9 7 0.000000610 -0.000000299 0.000000114 10 7 0.000003634 -0.000000761 0.000001052 11 6 -0.000001568 -0.000000433 -0.000000805 12 6 -0.000002165 -0.000000646 -0.000001140 13 6 -0.000000643 -0.000000958 -0.000000686 14 6 -0.000000696 -0.000000049 -0.000000322 15 6 -0.000000490 0.000000725 0.000000159 16 6 -0.000001204 0.000001493 0.000000214 17 6 -0.000001041 0.000002185 0.000000578 18 6 -0.000000153 0.000002195 0.000000924 19 6 0.000000561 0.000001528 0.000000858 20 6 0.000000351 0.000000716 0.000000488 21 6 0.000000031 -0.000000158 -0.000000043 22 6 -0.000000106 -0.000000222 -0.000000124 23 6 -0.000000606 -0.000000370 -0.000000426 24 6 0.000000354 -0.000000373 -0.000000053 25 6 0.000001030 -0.000000468 0.000000185 26 6 0.000000773 -0.000000603 0.000000019 27 6 0.000001429 -0.000000697 0.000000247 28 6 0.000002383 -0.000000617 0.000000646 29 6 0.000002670 -0.000000472 0.000000796 30 6 0.000001991 -0.000000407 0.000000577 31 6 0.000003074 -0.000000694 0.000000881 32 1 -0.000001540 -0.000000279 -0.000000714 33 1 -0.000002631 -0.000000713 -0.000001331 34 1 -0.000001928 0.000001507 -0.000000064 35 1 -0.000000026 0.000002814 0.000001255 36 1 0.000000755 -0.000000207 0.000000199 37 1 -0.000001019 -0.000000430 -0.000000599 38 1 0.000000034 -0.000000651 -0.000000269 39 1 0.000001228 -0.000000789 0.000000118 40 1 0.000003393 -0.000000431 0.000001109 41 1 0.000002195 -0.000000299 0.000000713 42 1 0.000000078 -0.000001186 -0.000000500 43 1 -0.000000890 -0.000001494 -0.000001007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003634 RMS 0.000001160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000047 RMS 0.000000011 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= -3.23D-11 DEPred=-4.12D-12 R= 7.84D+00 Trust test= 7.84D+00 RLast= 9.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00089 0.00346 0.00512 0.00618 0.00961 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01973 0.02088 0.02119 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02326 0.02383 0.02478 0.02504 0.02517 Eigenvalues --- 0.02724 0.02939 0.03939 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07141 0.07338 Eigenvalues --- 0.07947 0.08365 0.09125 0.11870 0.12707 Eigenvalues --- 0.14211 0.15808 0.15870 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16099 Eigenvalues --- 0.16142 0.16756 0.20178 0.21427 0.22088 Eigenvalues --- 0.22718 0.23006 0.23188 0.23739 0.23818 Eigenvalues --- 0.24025 0.24399 0.24804 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33117 0.34248 0.34730 Eigenvalues --- 0.34949 0.35365 0.35519 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38014 0.40979 Eigenvalues --- 0.41089 0.41391 0.42084 0.42497 0.42970 Eigenvalues --- 0.44026 0.45216 0.45580 0.46210 0.46382 Eigenvalues --- 0.46631 0.47178 0.47474 0.47844 0.49753 Eigenvalues --- 0.50297 0.52079 0.52447 0.52611 0.53458 Eigenvalues --- 0.53977 0.54752 0.55082 0.57035 0.57640 Eigenvalues --- 0.60902 0.67164 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-2.82496647D-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= 8.93653451D-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 3.33857 -0.00000 0.00000 -0.00000 -0.00000 3.33857 R2 3.16845 -0.00000 0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 0.00000 0.00000 -0.00000 -0.00000 2.54961 R4 2.60348 0.00000 0.00000 0.00000 0.00000 2.60348 R5 1.82366 -0.00000 0.00000 -0.00000 -0.00000 1.82366 R6 2.66043 0.00000 0.00000 -0.00000 -0.00000 2.66043 R7 2.56481 -0.00000 0.00000 0.00000 0.00000 2.56481 R8 2.49036 -0.00000 0.00000 -0.00000 -0.00000 2.49036 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48893 -0.00000 0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 0.00000 0.00000 0.00000 0.00000 2.53972 R12 2.71945 0.00000 0.00000 -0.00000 -0.00000 2.71945 R13 2.53348 -0.00000 0.00000 -0.00000 -0.00000 2.53348 R14 2.51833 -0.00000 0.00000 0.00000 0.00000 2.51833 R15 2.19015 -0.00000 0.00000 0.00000 0.00000 2.19015 R16 2.03587 -0.00000 0.00000 -0.00000 -0.00000 2.03587 R17 2.03322 -0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92227 0.00000 0.00000 -0.00000 -0.00000 2.92227 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05588 0.00000 0.00000 -0.00000 -0.00000 2.05588 R21 2.93882 -0.00000 0.00000 -0.00000 -0.00000 2.93882 R22 2.78266 0.00000 0.00000 0.00000 0.00000 2.78266 R23 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R24 2.62786 0.00000 0.00000 0.00000 0.00000 2.62786 R25 2.61310 0.00000 0.00000 -0.00000 -0.00000 2.61310 R26 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R27 2.63003 0.00000 0.00000 0.00000 0.00000 2.63003 R28 2.61775 0.00000 0.00000 0.00000 0.00000 2.61775 R29 2.05252 -0.00000 0.00000 -0.00000 -0.00000 2.05252 R30 2.58171 0.00000 0.00000 0.00000 0.00000 2.58171 R31 2.60113 -0.00000 0.00000 0.00000 0.00000 2.60113 R32 2.04223 -0.00000 0.00000 -0.00000 -0.00000 2.04223 R33 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R34 2.03616 -0.00000 0.00000 -0.00000 -0.00000 2.03616 R35 2.77325 0.00000 0.00000 0.00000 0.00000 2.77325 R36 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R37 2.64207 0.00000 0.00000 0.00000 0.00000 2.64207 R38 2.61230 0.00000 0.00000 -0.00000 -0.00000 2.61230 R39 2.04110 -0.00000 0.00000 -0.00000 -0.00000 2.04110 R40 2.64058 0.00000 0.00000 -0.00000 -0.00000 2.64058 R41 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R42 2.64229 0.00000 0.00000 0.00000 0.00000 2.64229 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61004 0.00000 0.00000 -0.00000 -0.00000 2.61004 R45 2.04086 0.00000 0.00000 -0.00000 -0.00000 2.04086 R46 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 A1 1.55281 -0.00000 0.00000 0.00000 0.00000 1.55281 A2 1.90712 0.00000 0.00000 0.00000 0.00000 1.90712 A3 1.78887 -0.00000 0.00000 -0.00000 -0.00000 1.78887 A4 1.78510 0.00000 0.00000 0.00000 0.00000 1.78510 A5 1.91589 -0.00000 0.00000 -0.00000 -0.00000 1.91589 A6 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A7 2.25339 0.00000 0.00000 0.00000 0.00000 2.25339 A8 1.95723 -0.00000 0.00000 0.00000 0.00000 1.95723 A9 2.01034 -0.00000 0.00000 -0.00000 -0.00000 2.01034 A10 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 -0.00000 0.00000 -0.00000 -0.00000 2.12192 A12 1.92446 0.00000 0.00000 0.00000 0.00000 1.92446 A13 2.21970 -0.00000 0.00000 -0.00000 -0.00000 2.21970 A14 2.13902 -0.00000 0.00000 -0.00000 -0.00000 2.13902 A15 1.92989 0.00000 0.00000 -0.00000 -0.00000 1.92989 A16 1.87877 -0.00000 0.00000 0.00000 0.00000 1.87877 A17 1.91740 0.00000 0.00000 0.00000 0.00000 1.91740 A18 1.92798 -0.00000 0.00000 0.00000 0.00000 1.92798 A19 1.88826 -0.00000 0.00000 -0.00000 -0.00000 1.88826 A20 1.92181 -0.00000 0.00000 -0.00000 -0.00000 1.92181 A21 1.83125 0.00000 0.00000 -0.00000 -0.00000 1.83125 A22 1.95281 -0.00000 0.00000 -0.00000 -0.00000 1.95281 A23 1.95658 -0.00000 0.00000 0.00000 0.00000 1.95658 A24 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A25 1.94803 0.00000 0.00000 0.00000 0.00000 1.94803 A26 1.85764 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2.04278 A45 2.01429 0.00000 0.00000 0.00000 0.00000 2.01429 A46 1.96825 0.00000 0.00000 -0.00000 -0.00000 1.96825 A47 2.19335 0.00000 0.00000 0.00000 0.00000 2.19335 A48 2.12024 -0.00000 0.00000 0.00000 0.00000 2.12024 A49 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A50 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10017 A51 2.22961 0.00000 0.00000 0.00000 0.00000 2.22961 A52 1.99306 -0.00000 0.00000 -0.00000 -0.00000 1.99306 A53 2.10157 -0.00000 0.00000 -0.00000 -0.00000 2.10157 A54 2.18851 0.00000 0.00000 0.00000 0.00000 2.18851 A55 2.12087 0.00000 0.00000 0.00000 0.00000 2.12087 A56 2.07865 -0.00000 0.00000 -0.00000 -0.00000 2.07865 A57 2.08366 -0.00000 0.00000 -0.00000 -0.00000 2.08366 A58 2.10324 0.00000 0.00000 0.00000 0.00000 2.10324 A59 2.10828 0.00000 0.00000 0.00000 0.00000 2.10828 A60 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07165 A61 2.08848 0.00000 0.00000 0.00000 0.00000 2.08848 A62 2.09983 0.00000 0.00000 -0.00000 -0.00000 2.09983 A63 2.09488 -0.00000 0.00000 0.00000 0.00000 2.09488 A64 2.09907 -0.00000 0.00000 -0.00000 -0.00000 2.09907 A65 2.09150 0.00000 0.00000 0.00000 0.00000 2.09150 A66 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A67 2.08761 -0.00000 0.00000 0.00000 0.00000 2.08761 A68 2.09416 0.00000 0.00000 -0.00000 -0.00000 2.09416 A69 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A70 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A71 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A73 3.14200 0.00000 0.00000 -0.00000 -0.00000 3.14200 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00594 0.00000 0.00000 0.00000 0.00000 -0.00594 D2 3.08046 0.00000 0.00000 0.00000 0.00000 3.08046 D3 0.00231 -0.00000 0.00000 0.00000 0.00000 0.00231 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13793 D5 -2.84931 -0.00000 0.00000 -0.00000 -0.00000 -2.84931 D6 -0.76889 0.00000 0.00000 -0.00000 -0.00000 -0.76889 D7 1.31659 -0.00000 0.00000 -0.00000 -0.00000 1.31659 D8 0.00314 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0.00000 -0.00000 -0.00000 0.00804 D27 -3.08098 -0.00000 0.00000 -0.00000 -0.00000 -3.08098 D28 -0.00635 0.00000 0.00000 0.00000 0.00000 -0.00634 D29 -3.13879 0.00000 0.00000 -0.00000 -0.00000 -3.13879 D30 1.21141 0.00000 0.00000 0.00000 0.00000 1.21141 D31 -0.89141 0.00000 0.00000 0.00000 0.00000 -0.89141 D32 -2.94889 0.00000 0.00000 0.00000 0.00000 -2.94889 D33 -2.99383 -0.00000 0.00000 0.00000 0.00000 -2.99383 D34 1.18653 0.00000 0.00000 0.00000 0.00000 1.18653 D35 -0.87095 -0.00000 0.00000 0.00000 0.00000 -0.87095 D36 -0.88908 -0.00000 0.00000 0.00000 0.00000 -0.88908 D37 -2.99190 0.00000 0.00000 0.00000 0.00000 -2.99190 D38 1.23380 -0.00000 0.00000 0.00000 0.00000 1.23380 D39 -0.06905 -0.00000 0.00000 0.00000 0.00000 -0.06905 D40 -3.12420 -0.00000 0.00000 0.00000 0.00000 -3.12420 D41 1.95869 -0.00000 0.00000 0.00000 0.00000 1.95869 D42 -1.09646 -0.00000 0.00000 0.00000 0.00000 -1.09646 D43 -2.21183 0.00000 0.00000 0.00000 0.00000 -2.21183 D44 1.01621 0.00000 0.00000 0.00000 0.00000 1.01622 D45 0.10710 -0.00000 0.00000 -0.00000 -0.00000 0.10710 D46 -3.02570 -0.00000 0.00000 -0.00000 -0.00000 -3.02571 D47 -1.94156 -0.00000 0.00000 -0.00000 -0.00000 -1.94156 D48 1.20882 -0.00000 0.00000 -0.00000 -0.00000 1.20882 D49 2.24751 -0.00000 0.00000 -0.00000 -0.00000 2.24751 D50 -0.88530 -0.00000 0.00000 -0.00000 -0.00000 -0.88530 D51 -3.08673 -0.00000 0.00000 -0.00000 -0.00000 -3.08673 D52 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D53 -0.02846 -0.00000 0.00000 0.00000 0.00000 -0.02846 D54 3.05321 0.00000 0.00000 0.00000 0.00000 3.05321 D55 0.03888 0.00000 0.00000 0.00000 0.00000 0.03888 D56 3.13427 0.00000 0.00000 0.00000 0.00000 3.13427 D57 -3.01772 0.00000 0.00000 0.00000 0.00000 -3.01772 D58 0.07767 -0.00000 0.00000 0.00000 0.00000 0.07767 D59 3.13592 0.00000 0.00000 0.00000 0.00000 3.13592 D60 -0.05089 0.00000 0.00000 -0.00000 -0.00000 -0.05089 D61 0.05206 -0.00000 0.00000 0.00000 0.00000 0.05206 D62 -3.13475 -0.00000 0.00000 -0.00000 -0.00000 -3.13475 D63 -3.10158 -0.00000 0.00000 -0.00000 -0.00000 -3.10158 D64 0.08206 -0.00000 0.00000 0.00000 0.00000 0.08206 D65 0.08592 -0.00000 0.00000 0.00000 0.00000 0.08592 D66 -3.01363 -0.00000 0.00000 0.00000 0.00000 -3.01363 D67 -0.03782 -0.00000 0.00000 -0.00000 -0.00000 -0.03782 D68 3.05958 -0.00000 0.00000 -0.00000 -0.00000 3.05958 D69 3.05048 -0.00000 0.00000 -0.00000 -0.00000 3.05048 D70 -0.04363 0.00000 0.00000 -0.00000 -0.00000 -0.04363 D71 0.08518 -0.00000 0.00000 0.00000 0.00000 0.08518 D72 -3.11610 0.00000 0.00000 0.00000 0.00000 -3.11610 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01683 -0.00000 0.00000 0.00000 0.00000 0.01683 D75 0.00174 -0.00000 0.00000 -0.00000 -0.00000 0.00174 D76 3.13365 -0.00000 0.00000 0.00000 0.00000 3.13365 D77 -3.13333 0.00000 0.00000 -0.00000 -0.00000 -3.13333 D78 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D79 -3.08871 -0.00000 0.00000 -0.00004 -0.00004 -3.08876 D80 0.05393 -0.00000 0.00000 -0.00004 -0.00004 0.05389 D81 0.06312 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0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D106 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 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=-3.847316D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232998 5.345030 7.761934 2 9 0 -0.190510 7.364945 1.404124 3 9 0 2.984915 10.101591 4.850506 4 8 0 2.750461 5.900376 5.089310 5 1 0 1.807522 5.708601 5.015880 6 7 0 4.881590 6.221712 1.538578 7 7 0 4.823720 8.230833 2.567274 8 7 0 4.701907 7.230231 3.467402 9 7 0 1.897491 7.717778 8.766771 10 7 0 -0.126128 9.166921 15.928867 11 6 0 4.932422 7.573725 1.431009 12 6 0 4.726903 6.044485 2.835254 13 6 0 4.432869 7.515271 4.852067 14 6 0 2.936214 7.293472 5.171724 15 6 0 2.054723 8.057728 4.143425 16 6 0 1.276309 7.346427 3.231460 17 6 0 0.556276 8.057437 2.289050 18 6 0 0.540318 9.448879 2.264298 19 6 0 1.343751 10.158558 3.141665 20 6 0 2.091766 9.443498 4.033642 21 6 0 2.580970 7.822247 6.499324 22 6 0 2.227455 7.106035 7.620356 23 6 0 1.797238 5.503446 9.373221 24 6 0 1.660103 6.849269 9.749259 25 6 0 1.279791 7.324116 11.084756 26 6 0 1.086430 6.437879 12.147339 27 6 0 0.724758 6.907747 13.396083 28 6 0 0.552446 8.280027 13.595319 29 6 0 0.745443 9.175296 12.538756 30 6 0 1.106547 8.695446 11.294974 31 6 0 0.178041 8.769364 14.883566 32 1 0 5.059802 8.087038 0.492428 33 1 0 4.632995 5.108155 3.356886 34 1 0 1.257851 6.267782 3.199761 35 1 0 -0.142559 9.934014 1.572894 36 1 0 2.587619 8.896364 6.618275 37 1 0 1.651099 4.629205 9.985859 38 1 0 1.220020 5.374653 12.011952 39 1 0 0.576693 6.220009 14.215260 40 1 0 0.611387 10.235039 12.697902 41 1 0 1.257389 9.376962 10.471300 42 1 0 4.710496 8.546199 5.035050 43 1 0 5.017472 6.852214 5.486242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097549 0.000000 3 F 5.627315 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802503 4.447515 4.551040 0.965040 0.000000 6 N 6.820100 5.201083 5.442399 4.153633 4.669562 7 N 6.482607 5.219692 3.477655 4.011247 4.631931 8 N 5.300236 5.311404 3.620186 2.864829 3.618095 9 N 2.598499 7.661124 4.711920 4.189777 4.256063 10 N 9.320469 14.636237 11.544795 11.680800 11.610008 11 C 7.234265 5.127255 4.677163 4.576486 5.108326 12 C 5.566056 5.288922 4.853440 3.001310 3.659335 13 C 4.244609 5.769449 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407840 1.951935 15 C 4.525939 3.608988 2.354272 2.456200 2.518072 16 C 5.044407 2.343300 3.623751 2.777732 2.479681 17 C 6.334114 1.349196 4.078959 4.160386 3.810282 18 C 7.066169 2.369977 3.618087 5.045522 4.813179 19 C 6.731099 3.630053 2.369978 4.889199 4.850761 20 C 5.542341 4.055062 1.377705 3.755267 3.872343 21 C 2.802119 5.818186 2.842039 2.389656 2.695612 22 C 1.766696 6.674963 4.149599 2.851902 2.985375 23 C 1.676672 8.421569 6.558084 4.406595 4.362180 24 C 2.557422 8.563409 6.027480 4.878976 4.871112 25 C 3.983282 9.791736 7.034749 6.335241 6.302352 26 C 4.662695 10.858486 8.382769 7.271430 7.204827 27 C 6.038254 12.035524 9.398715 8.609341 8.534526 28 C 6.742911 12.248045 9.257795 9.101989 9.044016 29 C 6.300935 11.319603 8.061169 8.380898 8.351027 30 C 4.997655 10.063871 6.858329 7.001795 6.988536 31 C 8.164959 13.557418 10.503126 10.525013 10.459193 32 H 8.267717 5.377582 5.230337 5.589801 6.057715 33 H 5.022005 5.672088 5.466395 2.678216 3.331080 34 H 4.755607 2.554570 4.517278 2.435830 1.978158 35 H 8.062646 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103328 2.176103 3.367521 3.652130 37 H 2.407666 9.193584 7.622200 5.176936 5.088247 38 H 4.369171 10.884708 8.760429 7.109262 7.028635 39 H 6.719699 12.885057 10.419445 9.386714 9.295433 40 H 7.134816 11.680321 8.199578 9.014190 8.996268 41 H 4.954691 9.399910 5.924758 6.578886 6.597055 42 H 4.880715 6.212797 2.330436 3.293185 4.059507 43 H 3.899189 6.636991 3.885086 2.490560 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961774 6.874577 6.015461 0.000000 10 N 15.518760 14.279686 13.503660 7.582260 0.000000 11 C 1.357237 1.317083 2.077985 7.940087 15.437458 12 C 1.317841 2.204837 1.343961 6.781474 14.308887 13 C 3.585227 2.425917 1.439071 4.668411 12.091646 14 C 4.258275 3.350297 2.454870 3.766078 11.340365 15 C 4.259972 3.190856 2.854705 4.638494 12.036739 16 C 4.138706 3.715837 3.435680 5.582423 12.903689 17 C 4.758302 4.280018 4.388512 6.623828 13.701870 18 C 5.457830 4.463514 4.867102 6.864459 13.683717 19 C 5.530366 4.019481 4.467484 6.156773 12.909548 20 C 4.938457 3.329319 3.468719 5.041663 12.103386 21 C 5.697680 4.545095 3.747187 2.370522 9.902163 22 C 6.694362 5.791321 4.835842 1.340661 8.877948 23 C 8.450489 7.932159 6.804233 2.298064 7.752219 24 C 8.842346 7.968570 6.989953 1.332645 6.837375 25 C 10.262444 9.269793 8.351274 2.430962 5.370098 26 C 11.269241 10.438375 9.436144 3.704619 4.818498 27 C 12.583733 11.653976 10.700488 4.843757 3.498982 28 C 12.974712 11.826411 10.995218 5.043822 2.586985 29 C 12.117561 10.814565 10.085948 4.204693 3.500366 30 C 10.749771 9.497683 8.737526 2.823692 4.818168 31 C 14.377156 13.174346 12.375908 6.440304 1.158976 32 H 2.146073 2.093179 3.116517 8.865739 16.320040 33 H 2.146638 3.226606 2.126069 6.599998 14.041992 34 H 3.986620 4.119349 3.586010 5.788198 13.128235 35 H 6.246954 5.343551 5.862461 7.799063 14.376463 36 H 6.182182 4.674792 4.144178 2.545855 9.701792 37 H 9.183066 8.835873 7.652650 3.329590 7.685620 38 H 11.127271 10.504588 9.411485 4.059605 5.615660 39 H 13.387696 12.560105 11.556574 5.802917 3.480617 40 H 12.604441 11.153036 10.533915 4.841948 3.481945 41 H 10.143173 8.746768 8.094921 2.463339 5.634117 42 H 4.202122 2.490420 2.046795 4.746054 11.935388 43 H 4.000006 3.233961 2.078026 4.609268 11.868568 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513405 0.000000 14 C 4.249275 3.197754 1.546399 0.000000 15 C 3.984045 3.592354 2.540081 1.555157 0.000000 16 C 4.081722 3.709263 3.552287 2.553961 1.394116 17 C 4.485629 4.663094 4.678778 3.815436 2.384124 18 C 4.847798 5.426175 5.058393 4.340417 2.785649 19 C 4.741969 5.335279 4.410792 3.855618 2.433616 20 C 4.282415 4.464680 3.141439 2.575060 1.390604 21 C 5.592755 4.603355 2.497443 1.472522 2.425417 22 C 6.770790 5.501939 3.562969 2.556026 3.608962 23 C 8.786021 7.184753 5.606677 4.706807 5.825927 24 C 8.968065 7.606340 5.666946 4.772798 5.748172 25 C 10.324672 9.031851 6.987478 6.140734 7.022876 26 C 11.442095 10.006135 8.098174 7.267252 8.223391 27 C 12.700826 11.326672 9.333777 8.525222 9.418225 28 C 12.948108 11.755967 9.596197 8.809801 9.573117 29 C 11.978225 10.945865 8.685504 7.912894 8.569992 30 C 10.639238 9.576087 7.346311 6.542736 7.242263 31 C 14.317995 13.163546 10.968468 10.203217 10.926069 32 H 1.077335 3.125969 4.441443 5.199538 4.728757 33 H 3.142880 1.075933 2.840743 3.308824 3.995762 34 H 4.282108 3.495290 3.790393 2.785244 2.174722 35 H 5.598797 6.358746 6.126812 5.422442 3.867315 36 H 5.844245 5.198172 2.903765 2.187073 2.666865 37 H 9.624071 7.911684 6.513328 5.650286 6.786142 38 H 11.426907 9.846761 8.134408 7.308618 8.355199 39 H 13.573578 12.114438 10.208682 9.407720 10.344257 40 H 12.357056 11.479114 9.141006 8.408388 8.944439 41 H 9.923931 9.025084 6.717540 5.936740 6.512920 42 H 3.739528 3.331358 1.083224 2.176254 2.843718 43 H 4.119797 2.786502 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550701 4.677724 4.974498 4.273515 2.991214 22 C 4.497208 5.667524 6.084629 5.491584 4.283301 23 C 6.433442 7.632059 8.226972 7.791534 6.642429 24 C 6.547990 7.637592 8.002283 7.396740 6.291632 25 C 7.853329 8.855827 9.102852 8.433910 7.407381 26 C 8.964063 10.004494 10.345959 9.747401 8.710714 27 C 10.189025 11.167648 11.419633 10.775157 9.795614 28 C 10.430972 11.308460 11.391155 10.650536 9.754427 29 C 9.500123 10.312219 10.280147 9.467317 8.615189 30 C 8.177342 9.045248 9.079724 8.286941 7.365948 31 C 11.789933 12.620290 12.642741 11.881118 11.038010 32 H 4.729231 4.848761 5.041812 5.011855 4.815539 33 H 4.036451 5.143751 6.065116 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948715 4.855135 4.842915 3.902198 2.688039 37 H 7.290108 8.496604 9.169820 8.804044 7.668148 38 H 8.999339 10.108051 10.586693 10.078841 8.998271 39 H 11.063551 12.066940 12.379516 11.778160 10.786644 40 H 9.919664 10.634340 10.463422 9.584564 8.825388 41 H 7.519223 8.317567 8.238583 7.371695 6.491845 42 H 4.060300 5.003693 5.087463 4.185639 2.943758 43 H 4.395974 5.619329 6.096597 5.470390 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515219 2.218117 1.404084 0.000000 25 C 4.792430 3.598290 2.551851 1.467539 0.000000 26 C 6.004182 4.716137 3.012333 2.499826 1.397100 27 C 7.200495 5.971301 4.393825 3.765318 2.413226 28 C 7.394432 6.315386 5.204328 4.250430 2.783114 29 C 6.455590 5.537947 4.960783 3.745437 2.413816 30 C 5.092608 4.157581 3.789335 2.470634 1.398124 31 C 8.773062 7.727935 6.606961 5.678414 4.211122 32 H 6.503655 7.732524 9.807536 9.938760 11.272442 33 H 4.631632 5.287279 6.662886 7.261680 8.710593 34 H 3.879964 4.602658 6.243937 6.587553 7.955468 35 H 6.012227 7.084224 9.178118 8.922903 9.965448 36 H 1.080704 2.083065 4.441432 3.854082 4.912416 37 H 4.818310 3.473108 1.077488 2.232655 2.933938 38 H 6.183201 4.826875 2.704195 2.736411 2.159554 39 H 8.131419 6.855860 5.044655 4.638417 3.393148 40 H 6.937089 6.179305 5.903196 4.610612 3.394477 41 H 4.466050 3.771739 4.062185 2.659465 2.142663 42 H 2.683857 3.863078 6.046912 5.865854 7.061315 43 H 2.811377 3.521798 5.224719 5.426348 6.748060 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785012 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423541 13.663370 13.857824 12.841808 11.519262 33 H 9.571748 10.922377 11.468965 10.768539 9.397751 34 H 8.950837 10.230285 10.611991 9.794540 8.452746 35 H 11.205011 12.235127 12.155551 11.027889 9.879937 36 H 6.234443 7.305035 7.293898 6.206731 4.909731 37 H 2.874396 4.204699 5.250119 5.291922 4.306349 38 H 1.080104 2.124024 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139423 1.079656 42 H 8.256121 9.406249 9.520422 8.510171 7.224775 43 H 7.745643 8.999782 9.366549 8.566498 7.241147 31 32 33 34 35 31 C 0.000000 32 H 15.211904 0.000000 33 H 12.888577 4.154640 0.000000 34 H 11.997299 5.009410 3.572257 0.000000 35 H 13.365372 5.625237 7.019790 4.248423 0.000000 36 H 8.610298 6.655276 5.400994 4.512644 5.829790 37 H 6.580149 10.663072 7.284530 6.992189 10.106245 38 H 4.566831 12.441881 9.307501 8.857416 11.472503 39 H 2.665477 14.556792 11.644488 11.036642 13.196234 40 H 2.667042 13.167229 11.389155 10.313667 11.154589 41 H 4.582822 10.756400 8.957249 7.908368 9.025065 42 H 10.843718 4.579111 3.826537 4.525509 6.120841 43 H 10.742684 5.144391 2.779158 4.438953 7.172008 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585175 2.201494 0.000000 39 H 8.301860 4.644658 2.446030 0.000000 40 H 6.531418 6.313601 4.946141 4.292323 0.000000 41 H 4.104423 4.788723 4.288762 4.944385 2.472119 42 H 2.671296 7.015217 8.421359 10.333235 8.852919 43 H 3.371087 6.043243 7.693421 9.814070 9.103029 41 42 43 41 H 0.000000 42 H 6.493607 0.000000 43 H 6.735234 1.779717 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): 0.3356619 0.0584122 0.0556087 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 2821.9892644941 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 = 2821.9540743698 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 201. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1653 202. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 201. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3435 1156. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.45D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001187 -0.000000249 -0.000000584 2 9 -0.000001738 0.000002895 0.000000628 3 9 0.000001004 -0.000000040 0.000000367 4 8 -0.000001608 0.000000066 -0.000000588 5 1 -0.000001769 0.000000708 -0.000000370 6 7 -0.000002413 -0.000000428 -0.000001125 7 7 -0.000000825 -0.000000633 -0.000000608 8 7 -0.000001230 -0.000000800 -0.000000837 9 7 0.000000635 -0.000000281 0.000000106 10 7 0.000003636 -0.000000759 0.000001059 11 6 -0.000001627 -0.000000426 -0.000000806 12 6 -0.000002196 -0.000000646 -0.000001116 13 6 -0.000000645 -0.000000957 -0.000000665 14 6 -0.000000692 -0.000000090 -0.000000276 15 6 -0.000000510 0.000000797 0.000000134 16 6 -0.000001241 0.000001482 0.000000180 17 6 -0.000001031 0.000002189 0.000000586 18 6 -0.000000134 0.000002213 0.000000941 19 6 0.000000581 0.000001401 0.000000896 20 6 0.000000388 0.000000812 0.000000480 21 6 0.000000033 -0.000000175 -0.000000080 22 6 -0.000000106 -0.000000213 -0.000000155 23 6 -0.000000667 -0.000000376 -0.000000397 24 6 0.000000333 -0.000000389 -0.000000021 25 6 0.000001049 -0.000000465 0.000000196 26 6 0.000000777 -0.000000602 0.000000030 27 6 0.000001451 -0.000000666 0.000000249 28 6 0.000002386 -0.000000620 0.000000629 29 6 0.000002643 -0.000000489 0.000000813 30 6 0.000001980 -0.000000406 0.000000586 31 6 0.000003073 -0.000000699 0.000000860 32 1 -0.000001535 -0.000000279 -0.000000717 33 1 -0.000002637 -0.000000716 -0.000001332 34 1 -0.000001931 0.000001508 -0.000000067 35 1 -0.000000033 0.000002821 0.000001246 36 1 0.000000767 -0.000000196 0.000000204 37 1 -0.000001025 -0.000000436 -0.000000574 38 1 0.000000059 -0.000000665 -0.000000284 39 1 0.000001237 -0.000000788 0.000000122 40 1 0.000003383 -0.000000438 0.000001105 41 1 0.000002181 -0.000000298 0.000000701 42 1 0.000000074 -0.000001177 -0.000000500 43 1 -0.000000888 -0.000001490 -0.000001013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003636 RMS 0.000001160 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 0.000000013 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= 7.28D-12 DEPred=-3.85D-12 R=-1.89D+00 Trust test=-1.89D+00 RLast= 8.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00089 0.00346 0.00512 0.00618 0.00961 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01973 0.02088 0.02119 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02326 0.02383 0.02478 0.02504 0.02517 Eigenvalues --- 0.02724 0.02939 0.03939 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07141 0.07338 Eigenvalues --- 0.07947 0.08365 0.09125 0.11870 0.12707 Eigenvalues --- 0.14211 0.15808 0.15870 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16099 Eigenvalues --- 0.16142 0.16756 0.20178 0.21427 0.22088 Eigenvalues --- 0.22718 0.23006 0.23188 0.23739 0.23818 Eigenvalues --- 0.24025 0.24399 0.24804 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33117 0.34248 0.34730 Eigenvalues --- 0.34949 0.35365 0.35519 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38014 0.40979 Eigenvalues --- 0.41089 0.41391 0.42084 0.42497 0.42970 Eigenvalues --- 0.44026 0.45216 0.45580 0.46210 0.46382 Eigenvalues --- 0.46631 0.47178 0.47474 0.47844 0.49753 Eigenvalues --- 0.50297 0.52079 0.52447 0.52611 0.53458 Eigenvalues --- 0.53977 0.54752 0.55082 0.57035 0.57640 Eigenvalues --- 0.60902 0.67164 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-4.06597163D-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= 8.93653451D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003306 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 3.33857 0.00000 0.00000 0.00000 0.00000 3.33857 R2 3.16845 0.00000 0.00000 0.00000 0.00000 3.16845 R3 2.54961 -0.00000 0.00000 0.00000 0.00000 2.54961 R4 2.60348 -0.00000 0.00000 -0.00000 -0.00000 2.60348 R5 1.82366 0.00000 0.00000 0.00000 0.00000 1.82366 R6 2.66043 -0.00000 0.00000 0.00000 0.00000 2.66043 R7 2.56481 0.00000 0.00000 -0.00000 -0.00000 2.56481 R8 2.49036 0.00000 0.00000 0.00000 0.00000 2.49036 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48893 0.00000 0.00000 0.00000 0.00000 2.48893 R11 2.53972 -0.00000 0.00000 -0.00000 -0.00000 2.53972 R12 2.71945 -0.00000 0.00000 0.00000 0.00000 2.71945 R13 2.53348 0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.51833 0.00000 0.00000 -0.00000 -0.00000 2.51833 R15 2.19015 0.00000 0.00000 -0.00000 -0.00000 2.19015 R16 2.03587 0.00000 0.00000 0.00000 0.00000 2.03587 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92227 -0.00000 0.00000 0.00000 0.00000 2.92227 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05588 -0.00000 0.00000 0.00000 0.00000 2.05588 R21 2.93882 0.00000 0.00000 0.00000 0.00000 2.93882 R22 2.78266 -0.00000 0.00000 -0.00000 -0.00000 2.78266 R23 2.63450 0.00000 0.00000 -0.00000 -0.00000 2.63450 R24 2.62786 -0.00000 0.00000 -0.00000 -0.00000 2.62786 R25 2.61310 -0.00000 0.00000 0.00000 0.00000 2.61310 R26 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R27 2.63003 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R28 2.61775 -0.00000 0.00000 -0.00000 -0.00000 2.61775 R29 2.05252 0.00000 0.00000 0.00000 0.00000 2.05252 R30 2.58171 -0.00000 0.00000 -0.00000 -0.00000 2.58171 R31 2.60113 0.00000 0.00000 -0.00000 -0.00000 2.60113 R32 2.04223 0.00000 0.00000 -0.00000 -0.00000 2.04223 R33 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R34 2.03616 0.00000 0.00000 0.00000 0.00000 2.03616 R35 2.77325 -0.00000 0.00000 -0.00000 -0.00000 2.77325 R36 2.64014 -0.00000 0.00000 -0.00000 -0.00000 2.64014 R37 2.64207 -0.00000 0.00000 -0.00000 -0.00000 2.64207 R38 2.61230 -0.00000 0.00000 0.00000 0.00000 2.61230 R39 2.04110 0.00000 0.00000 0.00000 0.00000 2.04110 R40 2.64058 -0.00000 0.00000 0.00000 0.00000 2.64058 R41 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R42 2.64229 -0.00000 0.00000 -0.00000 -0.00000 2.64229 R43 2.69855 -0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61004 -0.00000 0.00000 0.00000 0.00000 2.61004 R45 2.04086 -0.00000 0.00000 0.00000 0.00000 2.04086 R46 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 A1 1.55281 0.00000 0.00000 -0.00000 -0.00000 1.55281 A2 1.90712 -0.00000 0.00000 -0.00000 -0.00000 1.90712 A3 1.78887 0.00000 0.00000 0.00000 0.00000 1.78887 A4 1.78510 -0.00000 0.00000 -0.00000 -0.00000 1.78510 A5 1.91589 0.00000 0.00000 0.00000 0.00000 1.91589 A6 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A7 2.25339 -0.00000 0.00000 -0.00000 -0.00000 2.25339 A8 1.95723 0.00000 0.00000 -0.00000 -0.00000 1.95723 A9 2.01034 0.00000 0.00000 0.00000 0.00000 2.01034 A10 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A11 2.12192 0.00000 0.00000 0.00000 0.00000 2.12192 A12 1.92446 -0.00000 0.00000 -0.00000 -0.00000 1.92446 A13 2.21970 0.00000 0.00000 0.00000 0.00000 2.21970 A14 2.13902 0.00000 0.00000 -0.00000 -0.00000 2.13902 A15 1.92989 -0.00000 0.00000 0.00000 0.00000 1.92989 A16 1.87877 0.00000 0.00000 -0.00000 -0.00000 1.87877 A17 1.91740 -0.00000 0.00000 -0.00000 -0.00000 1.91740 A18 1.92798 0.00000 0.00000 -0.00000 -0.00000 1.92798 A19 1.88826 0.00000 0.00000 0.00000 0.00000 1.88826 A20 1.92181 0.00000 0.00000 0.00000 0.00000 1.92181 A21 1.83125 -0.00000 0.00000 0.00000 0.00000 1.83125 A22 1.95281 0.00000 0.00000 0.00000 0.00000 1.95281 A23 1.95658 0.00000 0.00000 -0.00000 -0.00000 1.95658 A24 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A25 1.94803 -0.00000 0.00000 -0.00000 -0.00000 1.94803 A26 1.85764 0.00000 0.00000 0.00000 0.00000 1.85764 A27 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A28 2.12566 -0.00000 0.00000 -0.00000 -0.00000 2.12566 A29 2.06198 0.00000 0.00000 -0.00000 -0.00000 2.06198 A30 2.06487 -0.00000 0.00000 0.00000 0.00000 2.06487 A31 2.13967 0.00000 0.00000 -0.00000 -0.00000 2.13967 A32 2.07712 0.00000 0.00000 -0.00000 -0.00000 2.07712 A33 2.06157 0.00000 0.00000 -0.00000 -0.00000 2.06157 A34 2.08879 -0.00000 0.00000 -0.00000 -0.00000 2.08879 A35 2.13195 -0.00000 0.00000 0.00000 0.00000 2.13195 A36 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A37 2.05453 0.00000 0.00000 0.00000 0.00000 2.05453 A38 2.14004 0.00000 0.00000 0.00000 0.00000 2.14004 A39 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 A40 2.03362 -0.00000 0.00000 0.00000 0.00000 2.03362 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.16342 -0.00000 0.00000 -0.00000 -0.00000 2.16342 A43 2.22609 0.00000 0.00000 0.00000 0.00000 2.22609 A44 2.04278 -0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01429 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2.09488 A64 2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A65 2.09150 -0.00000 0.00000 -0.00000 -0.00000 2.09150 A66 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A67 2.08761 0.00000 0.00000 -0.00000 -0.00000 2.08761 A68 2.09416 -0.00000 0.00000 0.00000 0.00000 2.09416 A69 2.10141 0.00000 0.00000 -0.00000 -0.00000 2.10141 A70 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A71 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A72 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A73 3.14200 -0.00000 0.00000 0.00000 0.00000 3.14200 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00594 -0.00000 0.00000 -0.00000 -0.00000 -0.00594 D2 3.08046 -0.00000 0.00000 -0.00000 -0.00000 3.08046 D3 0.00231 0.00000 0.00000 -0.00000 -0.00000 0.00231 D4 3.13793 0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.84931 0.00000 0.00000 0.00000 0.00000 -2.84931 D6 -0.76889 -0.00000 0.00000 0.00000 0.00000 -0.76889 D7 1.31659 0.00000 0.00000 0.00000 0.00000 1.31659 D8 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D9 3.13666 -0.00000 0.00000 -0.00000 -0.00000 3.13666 D10 -0.01124 -0.00000 0.00000 -0.00000 -0.00000 -0.01124 D11 3.13337 -0.00000 0.00000 -0.00000 -0.00000 3.13337 D12 -0.01275 0.00000 0.00000 0.00000 0.00000 -0.01275 D13 -3.04142 0.00000 0.00000 -0.00000 -0.00000 -3.04142 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00595 D15 -3.12773 0.00000 0.00000 0.00000 0.00000 -3.12773 D16 0.01589 0.00000 0.00000 0.00000 0.00000 0.01589 D17 -3.12856 -0.00000 0.00000 0.00000 0.00000 -3.12856 D18 3.03232 0.00000 0.00000 0.00000 0.00000 3.03233 D19 -0.11212 0.00000 0.00000 0.00000 0.00000 -0.11212 D20 1.76021 0.00000 0.00000 0.00000 0.00000 1.76021 D21 -0.34729 0.00000 0.00000 0.00000 0.00000 -0.34728 D22 -2.43999 0.00000 0.00000 0.00000 0.00000 -2.43999 D23 -1.24429 0.00000 0.00000 0.00000 0.00000 -1.24429 D24 2.93140 0.00000 0.00000 0.00000 0.00000 2.93140 D25 0.83869 0.00000 0.00000 0.00000 0.00000 0.83870 D26 0.00804 0.00000 0.00000 0.00000 0.00000 0.00804 D27 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D45 0.10710 0.00000 0.00000 0.00000 0.00000 0.10710 D46 -3.02571 0.00000 0.00000 0.00000 0.00000 -3.02570 D47 -1.94156 0.00000 0.00000 0.00000 0.00000 -1.94156 D48 1.20882 0.00000 0.00000 0.00000 0.00000 1.20882 D49 2.24751 0.00000 0.00000 0.00000 0.00000 2.24751 D50 -0.88530 0.00000 0.00000 0.00000 0.00000 -0.88530 D51 -3.08673 0.00000 0.00000 0.00000 0.00000 -3.08673 D52 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D53 -0.02846 0.00000 0.00000 -0.00000 -0.00000 -0.02846 D54 3.05321 -0.00000 0.00000 -0.00000 -0.00000 3.05321 D55 0.03888 -0.00000 0.00000 -0.00000 -0.00000 0.03888 D56 3.13427 -0.00000 0.00000 -0.00000 -0.00000 3.13427 D57 -3.01772 -0.00000 0.00000 -0.00000 -0.00000 -3.01772 D58 0.07767 0.00000 0.00000 -0.00000 -0.00000 0.07767 D59 3.13592 -0.00000 0.00000 -0.00000 -0.00000 3.13592 D60 -0.05089 -0.00000 0.00000 0.00000 0.00000 -0.05089 D61 0.05206 0.00000 0.00000 -0.00000 -0.00000 0.05206 D62 -3.13475 0.00000 0.00000 0.00000 0.00000 -3.13475 D63 -3.10158 0.00000 0.00000 0.00000 0.00000 -3.10158 D64 0.08206 0.00000 0.00000 -0.00000 -0.00000 0.08206 D65 0.08592 0.00000 0.00000 -0.00000 -0.00000 0.08592 D66 -3.01363 -0.00000 0.00000 -0.00000 -0.00000 -3.01363 D67 -0.03782 0.00000 0.00000 0.00000 0.00000 -0.03782 D68 3.05958 0.00000 0.00000 0.00000 0.00000 3.05958 D69 3.05048 -0.00000 0.00000 0.00000 0.00000 3.05048 D70 -0.04363 -0.00000 0.00000 0.00000 0.00000 -0.04363 D71 0.08518 0.00000 0.00000 -0.00000 -0.00000 0.08517 D72 -3.11610 -0.00000 0.00000 -0.00000 -0.00000 -3.11610 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01683 0.00000 0.00000 -0.00000 -0.00000 0.01683 D75 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00174 D76 3.13365 0.00000 0.00000 -0.00000 -0.00000 3.13365 D77 -3.13333 -0.00000 0.00000 0.00001 0.00001 -3.13332 D78 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D79 -3.08876 0.00000 0.00000 0.00005 0.00005 -3.08870 D80 0.05389 0.00000 0.00000 0.00005 0.00005 0.05394 D81 0.06307 0.00000 0.00000 0.00006 0.00006 0.06313 D82 -3.07747 0.00000 0.00000 0.00005 0.00005 -3.07741 D83 -3.13849 -0.00000 0.00000 -0.00000 -0.00000 -3.13849 D84 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D85 0.00205 -0.00000 0.00000 0.00000 0.00000 0.00205 D86 -3.13503 0.00000 0.00000 0.00000 0.00000 -3.13503 D87 3.13865 -0.00000 0.00000 0.00000 0.00000 3.13865 D88 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D89 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D90 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D91 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D94 -0.00379 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D97 3.13939 -0.00000 0.00000 -0.00000 -0.00000 3.13939 D98 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D106 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 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=-5.680237D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232977 5.345030 7.761930 2 9 0 -0.190503 7.364970 1.404111 3 9 0 2.984927 10.101590 4.850510 4 8 0 2.750444 5.900376 5.089307 5 1 0 1.807505 5.708607 5.015873 6 7 0 4.881589 6.221700 1.538583 7 7 0 4.823730 8.230821 2.567280 8 7 0 4.701905 7.230219 3.467406 9 7 0 1.897486 7.717779 8.766771 10 7 0 -0.126113 9.166917 15.928874 11 6 0 4.932431 7.573712 1.431015 12 6 0 4.726894 6.044473 2.835258 13 6 0 4.432864 7.515260 4.852071 14 6 0 2.936207 7.293471 5.171723 15 6 0 2.054725 8.057734 4.143422 16 6 0 1.276309 7.346440 3.231453 17 6 0 0.556285 8.057455 2.289042 18 6 0 0.540336 9.448897 2.264291 19 6 0 1.343771 10.158570 3.141663 20 6 0 2.091777 9.443503 4.033641 21 6 0 2.580963 7.822246 6.499323 22 6 0 2.227444 7.106036 7.620354 23 6 0 1.797220 5.503446 9.373218 24 6 0 1.660095 6.849270 9.749258 25 6 0 1.279788 7.324117 11.084756 26 6 0 1.086487 6.437883 12.147354 27 6 0 0.724819 6.907750 13.396099 28 6 0 0.552451 8.280025 13.595323 29 6 0 0.745390 9.175290 12.538745 30 6 0 1.106489 8.695442 11.294962 31 6 0 0.178051 8.769361 14.883571 32 1 0 5.059820 8.087025 0.492434 33 1 0 4.632977 5.108144 3.356890 34 1 0 1.257844 6.267795 3.199753 35 1 0 -0.142534 9.934038 1.572885 36 1 0 2.587619 8.896363 6.618275 37 1 0 1.651073 4.629206 9.985855 38 1 0 1.220124 5.374662 12.011976 39 1 0 0.576801 6.220015 14.215287 40 1 0 0.611290 10.235029 12.697882 41 1 0 1.257287 9.376955 10.471277 42 1 0 4.710498 8.546187 5.035055 43 1 0 5.017461 6.852200 5.486247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097554 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802506 4.447516 4.551040 0.965040 0.000000 6 N 6.820098 5.201082 5.442401 4.153633 4.669561 7 N 6.482606 5.219692 3.477659 4.011248 4.631931 8 N 5.300234 5.311403 3.620188 2.864829 3.618094 9 N 2.598499 7.661131 4.711920 4.189777 4.256066 10 N 9.320467 14.636253 11.544797 11.680800 11.610012 11 C 7.234263 5.127255 4.677167 4.576486 5.108326 12 C 5.566053 5.288921 4.853441 3.001309 3.659334 13 C 4.244606 5.769448 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407840 1.951935 15 C 4.525941 3.608988 2.354272 2.456200 2.518072 16 C 5.044410 2.343300 3.623751 2.777733 2.479682 17 C 6.334118 1.349196 4.078959 4.160386 3.810282 18 C 7.066173 2.369977 3.618088 5.045523 4.813179 19 C 6.731101 3.630053 2.369978 4.889199 4.850761 20 C 5.542343 4.055062 1.377704 3.755267 3.872343 21 C 2.802119 5.818187 2.842038 2.389656 2.695613 22 C 1.766697 6.674968 4.149598 2.851902 2.985377 23 C 1.676672 8.421578 6.558084 4.406595 4.362184 24 C 2.557422 8.563418 6.027479 4.878976 4.871116 25 C 3.983281 9.791747 7.034749 6.335241 6.302356 26 C 4.662694 10.858520 8.382766 7.271430 7.204840 27 C 6.038253 12.035557 9.398713 8.609342 8.534538 28 C 6.742910 12.248059 9.257796 9.101989 9.044020 29 C 6.300935 11.319595 8.061174 8.380897 8.351023 30 C 4.997654 10.063859 6.858334 7.001795 6.988530 31 C 8.164958 13.557433 10.503129 10.525013 10.459197 32 H 8.267717 5.377583 5.230341 5.589802 6.057716 33 H 5.022001 5.672086 5.466395 2.678214 3.331077 34 H 4.755611 2.554570 4.517278 2.435830 1.978159 35 H 8.062650 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103329 2.176102 3.367520 3.652130 37 H 2.407667 9.193592 7.622200 5.176937 5.088251 38 H 4.369170 10.884760 8.760421 7.109262 7.028655 39 H 6.719698 12.885104 10.419441 9.386715 9.295450 40 H 7.134815 11.680298 8.199586 9.014190 8.996259 41 H 4.954690 9.399876 5.924767 6.578885 6.597040 42 H 4.880713 6.212796 2.330436 3.293185 4.059507 43 H 3.899185 6.636991 3.885086 2.490561 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961772 6.874577 6.015459 0.000000 10 N 15.518758 14.279686 13.503657 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781471 14.308883 13 C 3.585227 2.425917 1.439071 4.668408 12.091643 14 C 4.258276 3.350298 2.454870 3.766078 11.340366 15 C 4.259973 3.190858 2.854705 4.638496 12.036745 16 C 4.138706 3.715838 3.435679 5.582428 12.903699 17 C 4.758302 4.280019 4.388511 6.623834 13.701883 18 C 5.457832 4.463516 4.867101 6.864465 13.683732 19 C 5.530367 4.019484 4.467484 6.156777 12.909559 20 C 4.938459 3.329321 3.468720 5.041666 12.103393 21 C 5.697681 4.545096 3.747187 2.370522 9.902164 22 C 6.694361 5.791321 4.835841 1.340661 8.877948 23 C 8.450486 7.932158 6.804230 2.298064 7.752217 24 C 8.842344 7.968568 6.989949 1.332645 6.837374 25 C 10.262442 9.269792 8.351271 2.430962 5.370098 26 C 11.269230 10.438363 9.436129 3.704618 4.818498 27 C 12.583723 11.653966 10.700474 4.843756 3.498982 28 C 12.974710 11.826410 10.995215 5.043823 2.586985 29 C 12.117566 10.814574 10.085956 4.204694 3.500366 30 C 10.749776 9.497693 8.737535 2.823694 4.818168 31 C 14.377154 13.174346 12.375905 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865740 16.320041 33 H 2.146638 3.226606 2.126069 6.599994 14.041986 34 H 3.986619 4.119349 3.586008 5.788202 13.128244 35 H 6.246955 5.343552 5.862461 7.799070 14.376480 36 H 6.182183 4.674794 4.144178 2.545855 9.701794 37 H 9.183065 8.835873 7.652648 3.329589 7.685615 38 H 11.127253 10.504566 9.411459 4.059603 5.615661 39 H 13.387682 12.560089 11.556554 5.802916 3.480617 40 H 12.604452 11.153053 10.533931 4.841950 3.481944 41 H 10.143186 8.746789 8.094941 2.463343 5.634118 42 H 4.202122 2.490420 2.046795 4.746051 11.935385 43 H 4.000006 3.233960 2.078026 4.609263 11.868560 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249276 3.197754 1.546399 0.000000 15 C 3.984047 3.592354 2.540080 1.555157 0.000000 16 C 4.081723 3.709263 3.552287 2.553961 1.394116 17 C 4.485630 4.663093 4.678778 3.815436 2.384124 18 C 4.847800 5.426175 5.058392 4.340417 2.785649 19 C 4.741971 5.335279 4.410791 3.855618 2.433616 20 C 4.282418 4.464681 3.141439 2.575060 1.390604 21 C 5.592756 4.603354 2.497442 1.472522 2.425418 22 C 6.770790 5.501937 3.562967 2.556026 3.608964 23 C 8.786019 7.184749 5.606673 4.706807 5.825930 24 C 8.968064 7.606336 5.666942 4.772798 5.748175 25 C 10.324671 9.031847 6.987474 6.140734 7.022880 26 C 11.442086 10.006121 8.098156 7.267249 8.223401 27 C 12.700817 11.326660 9.333761 8.525220 9.418235 28 C 12.948108 11.755963 9.596193 8.809801 9.573122 29 C 11.978233 10.945870 8.685513 7.912897 8.569991 30 C 10.639246 9.576093 7.346322 6.542739 7.242261 31 C 14.317995 13.163542 10.968464 10.203218 10.926075 32 H 1.077335 3.125969 4.441443 5.199539 4.728759 33 H 3.142880 1.075933 2.840743 3.308823 3.995760 34 H 4.282108 3.495288 3.790393 2.785244 2.174722 35 H 5.598798 6.358745 6.126812 5.422442 3.867315 36 H 5.844247 5.198172 2.903765 2.187073 2.666865 37 H 9.624070 7.911681 6.513326 5.650287 6.786145 38 H 11.426889 9.846738 8.134378 7.308613 8.355213 39 H 13.573564 12.114420 10.208659 9.407718 10.344271 40 H 12.357070 11.479125 9.141024 8.408392 8.944434 41 H 9.923947 9.025098 6.717565 5.936745 6.512910 42 H 3.739528 3.331359 1.083224 2.176254 2.843717 43 H 4.119796 2.786503 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550702 4.677725 4.974500 4.273516 2.991215 22 C 4.497211 5.667528 6.084632 5.491587 4.283302 23 C 6.433448 7.632066 8.226979 7.791538 6.642431 24 C 6.547996 7.637600 8.002291 7.396745 6.291635 25 C 7.853336 8.855836 9.102862 8.433917 7.407385 26 C 8.964084 10.004521 10.345986 9.747419 8.710723 27 C 10.189045 11.167675 11.419660 10.775175 9.795624 28 C 10.430980 11.308472 11.391167 10.650546 9.754433 29 C 9.500119 10.312213 10.280142 9.467316 8.615190 30 C 8.177336 9.045239 9.079716 8.286937 7.365947 31 C 11.789942 12.620303 12.642755 11.881129 11.038016 32 H 4.729233 4.848763 5.041815 5.011859 4.815543 33 H 4.036449 5.143749 6.065115 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948716 4.855136 4.842916 3.902199 2.688040 37 H 7.290114 8.496611 9.169826 8.804049 7.668151 38 H 8.999370 10.108092 10.586731 10.078865 8.998283 39 H 11.063578 12.066977 12.379553 11.778184 10.786656 40 H 9.919651 10.634322 10.463406 9.584555 8.825386 41 H 7.519202 8.317539 8.238557 7.371679 6.491838 42 H 4.060299 5.003692 5.087462 4.185638 2.943757 43 H 4.395974 5.619329 6.096596 5.470389 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792431 3.598290 2.551850 1.467538 0.000000 26 C 6.004180 4.716136 3.012332 2.499826 1.397100 27 C 7.200493 5.971301 4.393824 3.765317 2.413226 28 C 7.394433 6.315386 5.204326 4.250429 2.783114 29 C 6.455593 5.537948 4.960781 3.745437 2.413816 30 C 5.092612 4.157582 3.789333 2.470633 1.398124 31 C 8.773063 7.727935 6.606959 5.678413 4.211122 32 H 6.503656 7.732524 9.807535 9.938760 11.272442 33 H 4.631630 5.287276 6.662881 7.261675 8.710588 34 H 3.879965 4.602662 6.243943 6.587559 7.955475 35 H 6.012229 7.084228 9.178125 8.922911 9.965460 36 H 1.080704 2.083065 4.441432 3.854081 4.912416 37 H 4.818310 3.473108 1.077488 2.232654 2.933936 38 H 6.183195 4.826872 2.704195 2.736410 2.159553 39 H 8.131416 6.855859 5.044654 4.638416 3.393148 40 H 6.937094 6.179307 5.903193 4.610612 3.394477 41 H 4.466056 3.771742 4.062183 2.659465 2.142663 42 H 2.683857 3.863077 6.046909 5.865849 7.061311 43 H 2.811376 3.521795 5.224713 5.426340 6.748052 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423534 13.663363 13.857824 12.841816 11.519270 33 H 9.571732 10.922363 11.468959 10.768542 9.397755 34 H 8.950858 10.230305 10.611999 9.794535 8.452738 35 H 11.205043 12.235160 12.155566 11.027883 9.879927 36 H 6.234439 7.305033 7.293900 6.206737 4.909736 37 H 2.874394 4.204696 5.250114 5.291917 4.306344 38 H 1.080104 2.124025 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256100 9.406230 9.520419 8.510183 7.224789 43 H 7.745615 8.999757 9.366541 8.566509 7.241160 31 32 33 34 35 31 C 0.000000 32 H 15.211905 0.000000 33 H 12.888571 4.154640 0.000000 34 H 11.997308 5.009410 3.572255 0.000000 35 H 13.365389 5.625239 7.019789 4.248423 0.000000 36 H 8.610300 6.655278 5.400993 4.512645 5.829792 37 H 6.580144 10.663072 7.284526 6.992195 10.106253 38 H 4.566832 12.441866 9.307477 8.857449 11.472549 39 H 2.665477 14.556781 11.644468 11.036671 13.196278 40 H 2.667042 13.167243 11.389164 10.313653 11.154569 41 H 4.582822 10.756415 8.957262 7.908346 9.025033 42 H 10.843715 4.579111 3.826537 4.525508 6.120840 43 H 10.742676 5.144391 2.779159 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585168 2.201497 0.000000 39 H 8.301857 4.644656 2.446031 0.000000 40 H 6.531426 6.313595 4.946141 4.292323 0.000000 41 H 4.104434 4.788718 4.288762 4.944385 2.472119 42 H 2.671296 7.015215 8.421325 10.333208 8.852943 43 H 3.371086 6.043239 7.693375 9.814034 9.103051 41 42 43 41 H 0.000000 42 H 6.493639 0.000000 43 H 6.735267 1.779717 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): 0.3356622 0.0584122 0.0556087 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 2821.9890860882 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 = 2821.9538959660 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 91. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1746 1248. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3187. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 2475 2381. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.50D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001225 -0.000000267 -0.000000570 2 9 -0.000001743 0.000002886 0.000000625 3 9 0.000001051 -0.000000000 0.000000404 4 8 -0.000001633 0.000000079 -0.000000591 5 1 -0.000001760 0.000000692 -0.000000356 6 7 -0.000002475 -0.000000420 -0.000001129 7 7 -0.000000865 -0.000000650 -0.000000617 8 7 -0.000001229 -0.000000771 -0.000000809 9 7 0.000000605 -0.000000299 0.000000117 10 7 0.000003633 -0.000000761 0.000001052 11 6 -0.000001562 -0.000000434 -0.000000805 12 6 -0.000002160 -0.000000647 -0.000001140 13 6 -0.000000642 -0.000000957 -0.000000689 14 6 -0.000000696 -0.000000044 -0.000000327 15 6 -0.000000486 0.000000715 0.000000164 16 6 -0.000001202 0.000001494 0.000000215 17 6 -0.000001043 0.000002185 0.000000578 18 6 -0.000000153 0.000002194 0.000000923 19 6 0.000000559 0.000001537 0.000000855 20 6 0.000000345 0.000000709 0.000000487 21 6 0.000000031 -0.000000156 -0.000000041 22 6 -0.000000106 -0.000000226 -0.000000120 23 6 -0.000000598 -0.000000370 -0.000000429 24 6 0.000000358 -0.000000371 -0.000000056 25 6 0.000001027 -0.000000468 0.000000183 26 6 0.000000771 -0.000000605 0.000000018 27 6 0.000001427 -0.000000702 0.000000246 28 6 0.000002383 -0.000000618 0.000000647 29 6 0.000002674 -0.000000469 0.000000793 30 6 0.000001993 -0.000000408 0.000000576 31 6 0.000003074 -0.000000693 0.000000885 32 1 -0.000001541 -0.000000279 -0.000000714 33 1 -0.000002630 -0.000000713 -0.000001332 34 1 -0.000001927 0.000001506 -0.000000063 35 1 -0.000000026 0.000002813 0.000001256 36 1 0.000000754 -0.000000207 0.000000200 37 1 -0.000001019 -0.000000429 -0.000000603 38 1 0.000000031 -0.000000648 -0.000000267 39 1 0.000001227 -0.000000789 0.000000118 40 1 0.000003394 -0.000000430 0.000001110 41 1 0.000002197 -0.000000299 0.000000714 42 1 0.000000079 -0.000001186 -0.000000500 43 1 -0.000000890 -0.000001494 -0.000001006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003633 RMS 0.000001161 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 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= 8.19D-12 DEPred=-5.68D-12 R=-1.44D+00 Trust test=-1.44D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00089 0.00346 0.00512 0.00618 0.00961 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01973 0.02088 0.02119 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02326 0.02383 0.02478 0.02504 0.02517 Eigenvalues --- 0.02724 0.02939 0.03939 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07141 0.07338 Eigenvalues --- 0.07947 0.08365 0.09125 0.11870 0.12707 Eigenvalues --- 0.14211 0.15808 0.15870 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16099 Eigenvalues --- 0.16142 0.16756 0.20178 0.21427 0.22088 Eigenvalues --- 0.22718 0.23006 0.23188 0.23739 0.23818 Eigenvalues --- 0.24025 0.24399 0.24804 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33117 0.34248 0.34730 Eigenvalues --- 0.34949 0.35365 0.35519 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38014 0.40979 Eigenvalues --- 0.41089 0.41391 0.42084 0.42497 0.42970 Eigenvalues --- 0.44026 0.45216 0.45580 0.46210 0.46382 Eigenvalues --- 0.46631 0.47178 0.47474 0.47844 0.49753 Eigenvalues --- 0.50297 0.52079 0.52447 0.52611 0.53458 Eigenvalues --- 0.53977 0.54752 0.55082 0.57035 0.57640 Eigenvalues --- 0.60902 0.67164 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-4.82480409D-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= 8.93653451D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003586 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 3.33857 -0.00000 0.00000 -0.00000 -0.00000 3.33857 R2 3.16845 -0.00000 0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 0.00000 0.00000 -0.00000 -0.00000 2.54961 R4 2.60348 0.00000 0.00000 0.00000 0.00000 2.60348 R5 1.82366 -0.00000 0.00000 -0.00000 -0.00000 1.82366 R6 2.66043 0.00000 0.00000 -0.00000 -0.00000 2.66043 R7 2.56481 -0.00000 0.00000 0.00000 0.00000 2.56481 R8 2.49036 -0.00000 0.00000 -0.00000 -0.00000 2.49036 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48893 -0.00000 0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 0.00000 0.00000 0.00000 0.00000 2.53972 R12 2.71945 0.00000 0.00000 -0.00000 -0.00000 2.71945 R13 2.53348 -0.00000 0.00000 -0.00000 -0.00000 2.53348 R14 2.51833 -0.00000 0.00000 0.00000 0.00000 2.51833 R15 2.19015 -0.00000 0.00000 0.00000 0.00000 2.19015 R16 2.03587 -0.00000 0.00000 -0.00000 -0.00000 2.03587 R17 2.03322 -0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92227 0.00000 0.00000 -0.00000 -0.00000 2.92227 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05588 0.00000 0.00000 -0.00000 -0.00000 2.05588 R21 2.93882 -0.00000 0.00000 -0.00000 -0.00000 2.93882 R22 2.78266 0.00000 0.00000 0.00000 0.00000 2.78266 R23 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R24 2.62786 0.00000 0.00000 0.00000 0.00000 2.62786 R25 2.61310 0.00000 0.00000 -0.00000 -0.00000 2.61310 R26 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R27 2.63003 0.00000 0.00000 0.00000 0.00000 2.63003 R28 2.61775 0.00000 0.00000 0.00000 0.00000 2.61775 R29 2.05252 -0.00000 0.00000 -0.00000 -0.00000 2.05252 R30 2.58171 0.00000 0.00000 0.00000 0.00000 2.58171 R31 2.60113 -0.00000 0.00000 0.00000 0.00000 2.60113 R32 2.04223 -0.00000 0.00000 0.00000 0.00000 2.04223 R33 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R34 2.03616 -0.00000 0.00000 -0.00000 -0.00000 2.03616 R35 2.77325 0.00000 0.00000 0.00000 0.00000 2.77325 R36 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R37 2.64207 0.00000 0.00000 0.00000 0.00000 2.64207 R38 2.61230 0.00000 0.00000 -0.00000 -0.00000 2.61230 R39 2.04110 -0.00000 0.00000 -0.00000 -0.00000 2.04110 R40 2.64058 0.00000 0.00000 -0.00000 -0.00000 2.64058 R41 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R42 2.64229 0.00000 0.00000 0.00000 0.00000 2.64229 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61004 0.00000 0.00000 -0.00000 -0.00000 2.61004 R45 2.04086 0.00000 0.00000 -0.00000 -0.00000 2.04086 R46 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 A1 1.55281 -0.00000 0.00000 0.00000 0.00000 1.55281 A2 1.90712 0.00000 0.00000 0.00000 0.00000 1.90712 A3 1.78887 -0.00000 0.00000 -0.00000 -0.00000 1.78887 A4 1.78510 0.00000 0.00000 0.00000 0.00000 1.78510 A5 1.91589 -0.00000 0.00000 -0.00000 -0.00000 1.91589 A6 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A7 2.25339 0.00000 0.00000 0.00000 0.00000 2.25339 A8 1.95723 -0.00000 0.00000 0.00000 0.00000 1.95723 A9 2.01034 -0.00000 0.00000 -0.00000 -0.00000 2.01034 A10 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 -0.00000 0.00000 -0.00000 -0.00000 2.12192 A12 1.92446 0.00000 0.00000 0.00000 0.00000 1.92446 A13 2.21970 -0.00000 0.00000 -0.00000 -0.00000 2.21970 A14 2.13902 -0.00000 0.00000 0.00000 0.00000 2.13902 A15 1.92989 0.00000 0.00000 -0.00000 -0.00000 1.92989 A16 1.87877 -0.00000 0.00000 0.00000 0.00000 1.87877 A17 1.91740 0.00000 0.00000 0.00000 0.00000 1.91740 A18 1.92798 -0.00000 0.00000 0.00000 0.00000 1.92798 A19 1.88826 -0.00000 0.00000 -0.00000 -0.00000 1.88826 A20 1.92181 -0.00000 0.00000 -0.00000 -0.00000 1.92181 A21 1.83125 0.00000 0.00000 -0.00000 -0.00000 1.83125 A22 1.95281 -0.00000 0.00000 -0.00000 -0.00000 1.95281 A23 1.95658 -0.00000 0.00000 0.00000 0.00000 1.95658 A24 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A25 1.94803 0.00000 0.00000 0.00000 0.00000 1.94803 A26 1.85764 -0.00000 0.00000 -0.00000 -0.00000 1.85764 A27 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A28 2.12566 0.00000 0.00000 0.00000 0.00000 2.12566 A29 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 A30 2.06487 0.00000 0.00000 -0.00000 -0.00000 2.06487 A31 2.13967 -0.00000 0.00000 0.00000 0.00000 2.13967 A32 2.07712 -0.00000 0.00000 0.00000 0.00000 2.07712 A33 2.06157 -0.00000 0.00000 0.00000 0.00000 2.06157 A34 2.08879 0.00000 0.00000 0.00000 0.00000 2.08879 A35 2.13195 0.00000 0.00000 -0.00000 -0.00000 2.13195 A36 2.08780 0.00000 0.00000 0.00000 0.00000 2.08780 A37 2.05453 -0.00000 0.00000 -0.00000 -0.00000 2.05453 A38 2.14004 -0.00000 0.00000 -0.00000 -0.00000 2.14004 A39 2.05210 -0.00000 0.00000 -0.00000 -0.00000 2.05210 A40 2.03362 0.00000 0.00000 -0.00000 -0.00000 2.03362 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.16342 0.00000 0.00000 0.00000 0.00000 2.16342 A43 2.22609 -0.00000 0.00000 -0.00000 -0.00000 2.22609 A44 2.04278 0.00000 0.00000 -0.00000 -0.00000 2.04278 A45 2.01429 0.00000 0.00000 0.00000 0.00000 2.01429 A46 1.96825 0.00000 0.00000 -0.00000 -0.00000 1.96825 A47 2.19335 0.00000 0.00000 0.00000 0.00000 2.19335 A48 2.12024 -0.00000 0.00000 0.00000 0.00000 2.12024 A49 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A50 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10017 A51 2.22961 0.00000 0.00000 0.00000 0.00000 2.22961 A52 1.99306 -0.00000 0.00000 -0.00000 -0.00000 1.99306 A53 2.10157 -0.00000 0.00000 -0.00000 -0.00000 2.10157 A54 2.18851 0.00000 0.00000 0.00000 0.00000 2.18851 A55 2.12087 0.00000 0.00000 0.00000 0.00000 2.12087 A56 2.07865 -0.00000 0.00000 -0.00000 -0.00000 2.07865 A57 2.08366 -0.00000 0.00000 -0.00000 -0.00000 2.08366 A58 2.10324 0.00000 0.00000 0.00000 0.00000 2.10324 A59 2.10828 0.00000 0.00000 0.00000 0.00000 2.10828 A60 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07165 A61 2.08848 0.00000 0.00000 0.00000 0.00000 2.08848 A62 2.09983 0.00000 0.00000 -0.00000 -0.00000 2.09983 A63 2.09488 -0.00000 0.00000 0.00000 0.00000 2.09488 A64 2.09907 -0.00000 0.00000 -0.00000 -0.00000 2.09907 A65 2.09150 0.00000 0.00000 0.00000 0.00000 2.09150 A66 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A67 2.08761 -0.00000 0.00000 0.00000 0.00000 2.08761 A68 2.09416 0.00000 0.00000 -0.00000 -0.00000 2.09416 A69 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A70 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A71 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A73 3.14200 0.00000 0.00000 -0.00000 -0.00000 3.14200 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00594 0.00000 0.00000 0.00000 0.00000 -0.00594 D2 3.08046 0.00000 0.00000 0.00000 0.00000 3.08046 D3 0.00231 -0.00000 0.00000 0.00000 0.00000 0.00231 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13793 D5 -2.84931 -0.00000 0.00000 -0.00000 -0.00000 -2.84932 D6 -0.76889 0.00000 0.00000 -0.00000 -0.00000 -0.76889 D7 1.31659 -0.00000 0.00000 -0.00000 -0.00000 1.31659 D8 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00314 D9 3.13666 0.00000 0.00000 0.00000 0.00000 3.13666 D10 -0.01124 0.00000 0.00000 0.00000 0.00000 -0.01124 D11 3.13337 0.00000 0.00000 0.00000 0.00000 3.13337 D12 -0.01275 -0.00000 0.00000 -0.00000 -0.00000 -0.01275 D13 -3.04142 -0.00000 0.00000 0.00000 0.00000 -3.04142 D14 0.00595 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12773 -0.00000 0.00000 -0.00000 -0.00000 -3.12773 D16 0.01589 -0.00000 0.00000 -0.00000 -0.00000 0.01588 D17 -3.12856 0.00000 0.00000 -0.00000 -0.00000 -3.12856 D18 3.03233 -0.00000 0.00000 -0.00000 -0.00000 3.03232 D19 -0.11212 -0.00000 0.00000 -0.00000 -0.00000 -0.11212 D20 1.76021 -0.00000 0.00000 -0.00000 -0.00000 1.76021 D21 -0.34728 -0.00000 0.00000 -0.00000 -0.00000 -0.34729 D22 -2.43999 -0.00000 0.00000 -0.00000 -0.00000 -2.43999 D23 -1.24429 -0.00000 0.00000 -0.00000 -0.00000 -1.24429 D24 2.93140 -0.00000 0.00000 -0.00000 -0.00000 2.93140 D25 0.83870 -0.00000 0.00000 -0.00000 -0.00000 0.83869 D26 0.00804 -0.00000 0.00000 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D45 0.10710 -0.00000 0.00000 -0.00000 -0.00000 0.10710 D46 -3.02570 -0.00000 0.00000 -0.00000 -0.00000 -3.02571 D47 -1.94156 -0.00000 0.00000 -0.00000 -0.00000 -1.94156 D48 1.20882 -0.00000 0.00000 -0.00000 -0.00000 1.20882 D49 2.24751 -0.00000 0.00000 -0.00000 -0.00000 2.24751 D50 -0.88530 -0.00000 0.00000 -0.00000 -0.00000 -0.88530 D51 -3.08673 -0.00000 0.00000 -0.00000 -0.00000 -3.08673 D52 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D53 -0.02846 -0.00000 0.00000 0.00000 0.00000 -0.02846 D54 3.05321 0.00000 0.00000 0.00000 0.00000 3.05321 D55 0.03888 0.00000 0.00000 0.00000 0.00000 0.03888 D56 3.13427 0.00000 0.00000 0.00000 0.00000 3.13427 D57 -3.01772 0.00000 0.00000 0.00000 0.00000 -3.01772 D58 0.07767 -0.00000 0.00000 0.00000 0.00000 0.07767 D59 3.13592 0.00000 0.00000 0.00000 0.00000 3.13592 D60 -0.05089 0.00000 0.00000 -0.00000 -0.00000 -0.05089 D61 0.05206 -0.00000 0.00000 0.00000 0.00000 0.05206 D62 -3.13475 -0.00000 0.00000 -0.00000 -0.00000 -3.13475 D63 -3.10158 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0.00000 -0.00006 -0.00006 0.06307 D82 -3.07741 -0.00000 0.00000 -0.00006 -0.00006 -3.07747 D83 -3.13849 0.00000 0.00000 0.00000 0.00000 -3.13849 D84 0.00762 -0.00000 0.00000 -0.00000 -0.00000 0.00762 D85 0.00205 0.00000 0.00000 -0.00000 -0.00000 0.00205 D86 -3.13503 -0.00000 0.00000 -0.00001 -0.00001 -3.13504 D87 3.13865 0.00000 0.00000 -0.00000 -0.00000 3.13865 D88 -0.00152 -0.00000 0.00000 -0.00000 -0.00000 -0.00152 D89 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D90 3.14110 -0.00000 0.00000 0.00000 0.00000 3.14110 D91 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13655 0.00000 0.00000 0.00000 0.00000 3.13655 D94 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00379 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14090 0.00000 0.00000 -0.00000 -0.00000 3.14090 D97 3.13939 0.00000 0.00000 0.00000 0.00000 3.13939 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00193 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D106 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 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=-6.696186D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233000 5.345030 7.761934 2 9 0 -0.190511 7.364943 1.404125 3 9 0 2.984914 10.101591 4.850505 4 8 0 2.750462 5.900376 5.089310 5 1 0 1.807523 5.708600 5.015881 6 7 0 4.881590 6.221713 1.538578 7 7 0 4.823719 8.230835 2.567273 8 7 0 4.701907 7.230232 3.467401 9 7 0 1.897492 7.717778 8.766772 10 7 0 -0.126129 9.166922 15.928867 11 6 0 4.932421 7.573726 1.431008 12 6 0 4.726904 6.044486 2.835253 13 6 0 4.432869 7.515272 4.852066 14 6 0 2.936214 7.293473 5.171724 15 6 0 2.054723 8.057728 4.143425 16 6 0 1.276309 7.346426 3.231460 17 6 0 0.556275 8.057435 2.289051 18 6 0 0.540317 9.448877 2.264298 19 6 0 1.343750 10.158557 3.141666 20 6 0 2.091765 9.443497 4.033642 21 6 0 2.580970 7.822247 6.499324 22 6 0 2.227456 7.106035 7.620356 23 6 0 1.797240 5.503446 9.373221 24 6 0 1.660104 6.849269 9.749259 25 6 0 1.279791 7.324116 11.084756 26 6 0 1.086425 6.437878 12.147338 27 6 0 0.724753 6.907746 13.396082 28 6 0 0.552445 8.280027 13.595319 29 6 0 0.745448 9.175296 12.538757 30 6 0 1.106551 8.695447 11.294975 31 6 0 0.178040 8.769365 14.883565 32 1 0 5.059801 8.087039 0.492427 33 1 0 4.632996 5.108156 3.356886 34 1 0 1.257851 6.267781 3.199762 35 1 0 -0.142561 9.934012 1.572895 36 1 0 2.587619 8.896364 6.618275 37 1 0 1.651102 4.629204 9.985859 38 1 0 1.220011 5.374653 12.011950 39 1 0 0.576684 6.220009 14.215258 40 1 0 0.611395 10.235039 12.697904 41 1 0 1.257398 9.376963 10.471302 42 1 0 4.710496 8.546200 5.035050 43 1 0 5.017472 6.852216 5.486241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097548 0.000000 3 F 5.627315 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802503 4.447515 4.551040 0.965040 0.000000 6 N 6.820100 5.201082 5.442398 4.153633 4.669562 7 N 6.482607 5.219692 3.477655 4.011247 4.631931 8 N 5.300236 5.311404 3.620186 2.864829 3.618095 9 N 2.598499 7.661123 4.711921 4.189777 4.256063 10 N 9.320469 14.636236 11.544795 11.680800 11.610007 11 C 7.234265 5.127255 4.677163 4.576486 5.108326 12 C 5.566056 5.288922 4.853439 3.001310 3.659335 13 C 4.244609 5.769449 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407840 1.951935 15 C 4.525939 3.608988 2.354272 2.456200 2.518072 16 C 5.044407 2.343300 3.623751 2.777732 2.479681 17 C 6.334114 1.349196 4.078959 4.160386 3.810282 18 C 7.066169 2.369977 3.618087 5.045522 4.813179 19 C 6.731099 3.630053 2.369978 4.889199 4.850761 20 C 5.542341 4.055062 1.377705 3.755267 3.872343 21 C 2.802119 5.818186 2.842039 2.389656 2.695612 22 C 1.766696 6.674963 4.149599 2.851902 2.985375 23 C 1.676672 8.421569 6.558084 4.406595 4.362179 24 C 2.557422 8.563408 6.027480 4.878976 4.871112 25 C 3.983282 9.791735 7.034749 6.335241 6.302352 26 C 4.662695 10.858483 8.382769 7.271430 7.204826 27 C 6.038254 12.035521 9.398715 8.609341 8.534525 28 C 6.742911 12.248044 9.257795 9.101989 9.044016 29 C 6.300936 11.319604 8.061169 8.380898 8.351027 30 C 4.997655 10.063872 6.858329 7.001795 6.988536 31 C 8.164960 13.557417 10.503126 10.525013 10.459192 32 H 8.267717 5.377582 5.230337 5.589801 6.057715 33 H 5.022006 5.672088 5.466395 2.678216 3.331080 34 H 4.755607 2.554570 4.517278 2.435830 1.978158 35 H 8.062646 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103328 2.176103 3.367521 3.652130 37 H 2.407666 9.193583 7.622200 5.176936 5.088246 38 H 4.369172 10.884704 8.760429 7.109262 7.028633 39 H 6.719699 12.885053 10.419446 9.386714 9.295432 40 H 7.134816 11.680323 8.199577 9.014190 8.996269 41 H 4.954691 9.399913 5.924757 6.578886 6.597056 42 H 4.880715 6.212798 2.330436 3.293185 4.059507 43 H 3.899189 6.636991 3.885086 2.490560 3.439894 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961774 6.874577 6.015461 0.000000 10 N 15.518760 14.279686 13.503660 7.582260 0.000000 11 C 1.357237 1.317083 2.077985 7.940087 15.437458 12 C 1.317841 2.204837 1.343961 6.781474 14.308887 13 C 3.585227 2.425917 1.439071 4.668411 12.091647 14 C 4.258275 3.350297 2.454870 3.766078 11.340365 15 C 4.259971 3.190856 2.854705 4.638493 12.036738 16 C 4.138706 3.715837 3.435680 5.582422 12.903688 17 C 4.758301 4.280018 4.388512 6.623827 13.701869 18 C 5.457830 4.463514 4.867102 6.864458 13.683716 19 C 5.530366 4.019481 4.467484 6.156773 12.909547 20 C 4.938457 3.329318 3.468719 5.041663 12.103385 21 C 5.697680 4.545095 3.747187 2.370522 9.902162 22 C 6.694362 5.791321 4.835842 1.340661 8.877948 23 C 8.450489 7.932159 6.804234 2.298064 7.752219 24 C 8.842346 7.968570 6.989953 1.332645 6.837375 25 C 10.262444 9.269794 8.351275 2.430962 5.370098 26 C 11.269241 10.438376 9.436146 3.704619 4.818498 27 C 12.583733 11.653977 10.700489 4.843757 3.498982 28 C 12.974712 11.826411 10.995218 5.043822 2.586985 29 C 12.117560 10.814564 10.085948 4.204692 3.500366 30 C 10.749770 9.497682 8.737525 2.823692 4.818168 31 C 14.377156 13.174346 12.375909 6.440304 1.158976 32 H 2.146073 2.093179 3.116517 8.865739 16.320040 33 H 2.146638 3.226606 2.126069 6.599998 14.041993 34 H 3.986620 4.119349 3.586010 5.788197 13.128234 35 H 6.246954 5.343551 5.862461 7.799062 14.376461 36 H 6.182182 4.674792 4.144178 2.545856 9.701792 37 H 9.183066 8.835873 7.652650 3.329590 7.685621 38 H 11.127273 10.504590 9.411487 4.059606 5.615660 39 H 13.387697 12.560106 11.556576 5.802917 3.480617 40 H 12.604440 11.153035 10.533914 4.841947 3.481945 41 H 10.143172 8.746766 8.094920 2.463339 5.634117 42 H 4.202122 2.490420 2.046795 4.746054 11.935388 43 H 4.000006 3.233961 2.078026 4.609269 11.868569 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513405 0.000000 14 C 4.249275 3.197754 1.546399 0.000000 15 C 3.984045 3.592354 2.540081 1.555157 0.000000 16 C 4.081722 3.709263 3.552287 2.553961 1.394116 17 C 4.485629 4.663094 4.678778 3.815436 2.384124 18 C 4.847798 5.426175 5.058393 4.340417 2.785649 19 C 4.741968 5.335279 4.410792 3.855618 2.433616 20 C 4.282415 4.464680 3.141439 2.575060 1.390604 21 C 5.592755 4.603355 2.497443 1.472522 2.425417 22 C 6.770790 5.501939 3.562969 2.556026 3.608962 23 C 8.786021 7.184753 5.606677 4.706807 5.825927 24 C 8.968066 7.606340 5.666947 4.772798 5.748171 25 C 10.324672 9.031851 6.987479 6.140734 7.022875 26 C 11.442096 10.006136 8.098176 7.267252 8.223390 27 C 12.700827 11.326673 9.333778 8.525222 9.418224 28 C 12.948108 11.755967 9.596197 8.809801 9.573116 29 C 11.978224 10.945864 8.685503 7.912894 8.569992 30 C 10.639238 9.576086 7.346310 6.542736 7.242263 31 C 14.317995 13.163546 10.968468 10.203217 10.926069 32 H 1.077335 3.125969 4.441443 5.199538 4.728756 33 H 3.142880 1.075933 2.840743 3.308824 3.995762 34 H 4.282108 3.495290 3.790393 2.785244 2.174722 35 H 5.598797 6.358746 6.126812 5.422442 3.867315 36 H 5.844245 5.198172 2.903765 2.187073 2.666865 37 H 9.624071 7.911684 6.513328 5.650286 6.786142 38 H 11.426909 9.846763 8.134411 7.308619 8.355197 39 H 13.573579 12.114439 10.208684 9.407721 10.344256 40 H 12.357055 11.479113 9.141005 8.408388 8.944439 41 H 9.923929 9.025082 6.717538 5.936740 6.512920 42 H 3.739528 3.331358 1.083224 2.176254 2.843718 43 H 4.119797 2.786502 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550701 4.677724 4.974498 4.273515 2.991214 22 C 4.497208 5.667523 6.084629 5.491584 4.283300 23 C 6.433442 7.632058 8.226972 7.791534 6.642429 24 C 6.547989 7.637592 8.002283 7.396740 6.291632 25 C 7.853328 8.855826 9.102851 8.433909 7.407381 26 C 8.964061 10.004491 10.345957 9.747400 8.710713 27 C 10.189023 11.167645 11.419631 10.775156 9.795614 28 C 10.430971 11.308459 11.391154 10.650535 9.754427 29 C 9.500123 10.312219 10.280147 9.467317 8.615189 30 C 8.177343 9.045249 9.079724 8.286942 7.365948 31 C 11.789932 12.620289 12.642740 11.881117 11.038009 32 H 4.729231 4.848760 5.041812 5.011855 4.815539 33 H 4.036451 5.143751 6.065116 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948715 4.855135 4.842915 3.902198 2.688039 37 H 7.290108 8.496603 9.169820 8.804044 7.668148 38 H 8.999337 10.108048 10.586690 10.078839 8.998270 39 H 11.063548 12.066937 12.379513 11.778158 10.786643 40 H 9.919665 10.634341 10.463423 9.584565 8.825388 41 H 7.519225 8.317569 8.238585 7.371697 6.491846 42 H 4.060300 5.003694 5.087463 4.185639 2.943758 43 H 4.395974 5.619329 6.096597 5.470390 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515219 2.218117 1.404084 0.000000 25 C 4.792430 3.598290 2.551851 1.467539 0.000000 26 C 6.004183 4.716137 3.012333 2.499826 1.397100 27 C 7.200495 5.971302 4.393825 3.765318 2.413226 28 C 7.394432 6.315386 5.204328 4.250430 2.783114 29 C 6.455590 5.537946 4.960783 3.745437 2.413816 30 C 5.092608 4.157580 3.789335 2.470634 1.398124 31 C 8.773062 7.727935 6.606961 5.678414 4.211123 32 H 6.503655 7.732524 9.807536 9.938760 11.272442 33 H 4.631632 5.287280 6.662887 7.261680 8.710594 34 H 3.879963 4.602658 6.243937 6.587553 7.955467 35 H 6.012227 7.084224 9.178117 8.922902 9.965447 36 H 1.080704 2.083065 4.441432 3.854082 4.912416 37 H 4.818309 3.473108 1.077488 2.232655 2.933939 38 H 6.183201 4.826875 2.704195 2.736411 2.159554 39 H 8.131419 6.855860 5.044655 4.638417 3.393148 40 H 6.937088 6.179305 5.903196 4.610612 3.394477 41 H 4.466049 3.771739 4.062185 2.659465 2.142663 42 H 2.683857 3.863079 6.046913 5.865854 7.061315 43 H 2.811377 3.521798 5.224719 5.426348 6.748060 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785012 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423542 13.663370 13.857824 12.841807 11.519261 33 H 9.571749 10.922378 11.468966 10.768538 9.397751 34 H 8.950835 10.230283 10.611990 9.794541 8.452746 35 H 11.205008 12.235125 12.155549 11.027889 9.879938 36 H 6.234443 7.305035 7.293898 6.206731 4.909731 37 H 2.874396 4.204699 5.250119 5.291923 4.306349 38 H 1.080104 2.124024 3.375485 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387705 3.864593 3.385219 2.139423 1.079656 42 H 8.256123 9.406250 9.520423 8.510170 7.224774 43 H 7.745645 8.999784 9.366550 8.566497 7.241146 31 32 33 34 35 31 C 0.000000 32 H 15.211904 0.000000 33 H 12.888577 4.154640 0.000000 34 H 11.997299 5.009410 3.572258 0.000000 35 H 13.365371 5.625236 7.019790 4.248423 0.000000 36 H 8.610298 6.655276 5.400994 4.512644 5.829790 37 H 6.580149 10.663072 7.284530 6.992188 10.106245 38 H 4.566831 12.441882 9.307504 8.857413 11.472499 39 H 2.665477 14.556793 11.644489 11.036640 13.196230 40 H 2.667042 13.167228 11.389154 10.313668 11.154591 41 H 4.582822 10.756399 8.957248 7.908369 9.025067 42 H 10.843718 4.579111 3.826537 4.525509 6.120841 43 H 10.742685 5.144391 2.779158 4.438953 7.172008 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585175 2.201494 0.000000 39 H 8.301861 4.644658 2.446030 0.000000 40 H 6.531417 6.313601 4.946140 4.292323 0.000000 41 H 4.104422 4.788723 4.288762 4.944385 2.472119 42 H 2.671296 7.015217 8.421362 10.333238 8.852917 43 H 3.371087 6.043244 7.693424 9.814073 9.103027 41 42 43 41 H 0.000000 42 H 6.493604 0.000000 43 H 6.735231 1.779717 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): 0.3356619 0.0584122 0.0556087 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 2821.9892829220 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 = 2821.9540927973 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= 0.000054 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1759. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1892 43. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1759. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2959 850. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.57D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001182 -0.000000247 -0.000000584 2 9 -0.000001737 0.000002896 0.000000628 3 9 0.000001002 -0.000000042 0.000000365 4 8 -0.000001604 0.000000065 -0.000000587 5 1 -0.000001770 0.000000710 -0.000000372 6 7 -0.000002403 -0.000000428 -0.000001125 7 7 -0.000000821 -0.000000632 -0.000000607 8 7 -0.000001228 -0.000000803 -0.000000840 9 7 0.000000639 -0.000000279 0.000000104 10 7 0.000003637 -0.000000760 0.000001057 11 6 -0.000001636 -0.000000426 -0.000000807 12 6 -0.000002203 -0.000000644 -0.000001112 13 6 -0.000000646 -0.000000957 -0.000000662 14 6 -0.000000691 -0.000000094 -0.000000270 15 6 -0.000000512 0.000000802 0.000000132 16 6 -0.000001246 0.000001481 0.000000175 17 6 -0.000001029 0.000002192 0.000000586 18 6 -0.000000132 0.000002214 0.000000945 19 6 0.000000581 0.000001386 0.000000898 20 6 0.000000390 0.000000822 0.000000477 21 6 0.000000033 -0.000000179 -0.000000086 22 6 -0.000000107 -0.000000211 -0.000000158 23 6 -0.000000676 -0.000000377 -0.000000393 24 6 0.000000329 -0.000000391 -0.000000018 25 6 0.000001052 -0.000000464 0.000000199 26 6 0.000000778 -0.000000601 0.000000030 27 6 0.000001454 -0.000000666 0.000000248 28 6 0.000002387 -0.000000623 0.000000623 29 6 0.000002639 -0.000000489 0.000000812 30 6 0.000001979 -0.000000407 0.000000585 31 6 0.000003070 -0.000000695 0.000000867 32 1 -0.000001534 -0.000000279 -0.000000718 33 1 -0.000002638 -0.000000716 -0.000001332 34 1 -0.000001932 0.000001508 -0.000000068 35 1 -0.000000034 0.000002821 0.000001246 36 1 0.000000769 -0.000000195 0.000000205 37 1 -0.000001025 -0.000000437 -0.000000570 38 1 0.000000063 -0.000000667 -0.000000286 39 1 0.000001238 -0.000000788 0.000000123 40 1 0.000003382 -0.000000438 0.000001106 41 1 0.000002179 -0.000000298 0.000000700 42 1 0.000000073 -0.000001176 -0.000000500 43 1 -0.000000888 -0.000001490 -0.000001014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003637 RMS 0.000001160 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 0.000000016 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= -6.82D-12 DEPred=-6.70D-12 R= 1.02D+00 Trust test= 1.02D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00089 0.00346 0.00512 0.00618 0.00961 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01973 0.02088 0.02119 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02326 0.02383 0.02478 0.02504 0.02517 Eigenvalues --- 0.02724 0.02939 0.03939 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07141 0.07338 Eigenvalues --- 0.07947 0.08365 0.09125 0.11870 0.12707 Eigenvalues --- 0.14211 0.15808 0.15870 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16099 Eigenvalues --- 0.16142 0.16756 0.20178 0.21427 0.22088 Eigenvalues --- 0.22718 0.23006 0.23188 0.23739 0.23818 Eigenvalues --- 0.24025 0.24399 0.24804 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33117 0.34248 0.34730 Eigenvalues --- 0.34949 0.35365 0.35519 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38014 0.40979 Eigenvalues --- 0.41089 0.41391 0.42084 0.42497 0.42970 Eigenvalues --- 0.44026 0.45216 0.45580 0.46210 0.46382 Eigenvalues --- 0.46631 0.47178 0.47474 0.47844 0.49753 Eigenvalues --- 0.50297 0.52079 0.52447 0.52611 0.53458 Eigenvalues --- 0.53977 0.54752 0.55082 0.57035 0.57640 Eigenvalues --- 0.60902 0.67164 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-6.19820245D-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= 8.93653451D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004080 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 3.33857 0.00000 0.00000 0.00000 0.00000 3.33857 R2 3.16845 0.00000 0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 -0.00000 0.00000 0.00000 0.00000 2.54961 R4 2.60348 -0.00000 0.00000 -0.00000 -0.00000 2.60348 R5 1.82366 0.00000 0.00000 0.00000 0.00000 1.82366 R6 2.66043 -0.00000 0.00000 0.00000 0.00000 2.66043 R7 2.56481 0.00000 0.00000 -0.00000 -0.00000 2.56481 R8 2.49036 0.00000 0.00000 0.00000 0.00000 2.49036 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48893 0.00000 0.00000 0.00000 0.00000 2.48893 R11 2.53972 -0.00000 0.00000 -0.00000 -0.00000 2.53972 R12 2.71945 0.00000 0.00000 0.00000 0.00000 2.71945 R13 2.53348 0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.51833 0.00000 0.00000 -0.00000 -0.00000 2.51833 R15 2.19015 0.00000 0.00000 -0.00000 -0.00000 2.19015 R16 2.03587 0.00000 0.00000 0.00000 0.00000 2.03587 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92227 -0.00000 0.00000 0.00000 0.00000 2.92227 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05588 -0.00000 0.00000 0.00000 0.00000 2.05588 R21 2.93882 0.00000 0.00000 0.00000 0.00000 2.93882 R22 2.78266 -0.00000 0.00000 -0.00000 -0.00000 2.78266 R23 2.63450 0.00000 0.00000 -0.00000 -0.00000 2.63450 R24 2.62786 -0.00000 0.00000 -0.00000 -0.00000 2.62786 R25 2.61310 -0.00000 0.00000 0.00000 0.00000 2.61310 R26 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R27 2.63003 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R28 2.61775 -0.00000 0.00000 -0.00000 -0.00000 2.61775 R29 2.05252 0.00000 0.00000 0.00000 0.00000 2.05252 R30 2.58171 -0.00000 0.00000 -0.00000 -0.00000 2.58171 R31 2.60113 0.00000 0.00000 -0.00000 -0.00000 2.60113 R32 2.04223 0.00000 0.00000 -0.00000 -0.00000 2.04223 R33 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R34 2.03616 0.00000 0.00000 0.00000 0.00000 2.03616 R35 2.77325 -0.00000 0.00000 -0.00000 -0.00000 2.77325 R36 2.64014 -0.00000 0.00000 -0.00000 -0.00000 2.64014 R37 2.64207 -0.00000 0.00000 -0.00000 -0.00000 2.64207 R38 2.61230 -0.00000 0.00000 0.00000 0.00000 2.61230 R39 2.04110 0.00000 0.00000 0.00000 0.00000 2.04110 R40 2.64058 -0.00000 0.00000 0.00000 0.00000 2.64058 R41 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R42 2.64229 -0.00000 0.00000 -0.00000 -0.00000 2.64229 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61004 -0.00000 0.00000 0.00000 0.00000 2.61004 R45 2.04086 -0.00000 0.00000 0.00000 0.00000 2.04086 R46 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 A1 1.55281 0.00000 0.00000 -0.00000 -0.00000 1.55281 A2 1.90712 -0.00000 0.00000 -0.00000 -0.00000 1.90712 A3 1.78887 0.00000 0.00000 0.00000 0.00000 1.78887 A4 1.78510 -0.00000 0.00000 -0.00000 -0.00000 1.78510 A5 1.91589 0.00000 0.00000 0.00000 0.00000 1.91589 A6 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A7 2.25339 -0.00000 0.00000 -0.00000 -0.00000 2.25339 A8 1.95723 0.00000 0.00000 -0.00000 -0.00000 1.95723 A9 2.01034 0.00000 0.00000 0.00000 0.00000 2.01034 A10 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A11 2.12192 0.00000 0.00000 0.00000 0.00000 2.12192 A12 1.92446 -0.00000 0.00000 -0.00000 -0.00000 1.92446 A13 2.21970 0.00000 0.00000 0.00000 0.00000 2.21970 A14 2.13902 0.00000 0.00000 -0.00000 -0.00000 2.13902 A15 1.92989 -0.00000 0.00000 0.00000 0.00000 1.92989 A16 1.87877 0.00000 0.00000 -0.00000 -0.00000 1.87877 A17 1.91740 -0.00000 0.00000 -0.00000 -0.00000 1.91740 A18 1.92798 0.00000 0.00000 -0.00000 -0.00000 1.92798 A19 1.88826 0.00000 0.00000 0.00000 0.00000 1.88826 A20 1.92181 0.00000 0.00000 0.00000 0.00000 1.92181 A21 1.83125 -0.00000 0.00000 0.00000 0.00000 1.83125 A22 1.95281 0.00000 0.00000 0.00000 0.00000 1.95281 A23 1.95658 0.00000 0.00000 -0.00000 -0.00000 1.95658 A24 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A25 1.94803 -0.00000 0.00000 -0.00000 -0.00000 1.94803 A26 1.85764 -0.00000 0.00000 0.00000 0.00000 1.85764 A27 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A28 2.12566 -0.00000 0.00000 -0.00000 -0.00000 2.12566 A29 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 A30 2.06487 -0.00000 0.00000 0.00000 0.00000 2.06487 A31 2.13967 0.00000 0.00000 -0.00000 -0.00000 2.13967 A32 2.07712 0.00000 0.00000 -0.00000 -0.00000 2.07712 A33 2.06157 0.00000 0.00000 -0.00000 -0.00000 2.06157 A34 2.08879 -0.00000 0.00000 -0.00000 -0.00000 2.08879 A35 2.13195 -0.00000 0.00000 0.00000 0.00000 2.13195 A36 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A37 2.05453 0.00000 0.00000 0.00000 0.00000 2.05453 A38 2.14004 0.00000 0.00000 0.00000 0.00000 2.14004 A39 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 A40 2.03362 -0.00000 0.00000 0.00000 0.00000 2.03362 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.16342 -0.00000 0.00000 -0.00000 -0.00000 2.16342 A43 2.22609 0.00000 0.00000 0.00000 0.00000 2.22609 A44 2.04278 -0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01429 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2.09488 A64 2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A65 2.09150 -0.00000 0.00000 -0.00000 -0.00000 2.09150 A66 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A67 2.08761 -0.00000 0.00000 -0.00000 -0.00000 2.08761 A68 2.09416 -0.00000 0.00000 0.00000 0.00000 2.09416 A69 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A70 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A71 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A72 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A73 3.14200 -0.00000 0.00000 0.00000 0.00000 3.14200 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00594 -0.00000 0.00000 -0.00000 -0.00000 -0.00594 D2 3.08046 -0.00000 0.00000 -0.00000 -0.00000 3.08046 D3 0.00231 0.00000 0.00000 -0.00000 -0.00000 0.00231 D4 3.13793 0.00000 0.00000 -0.00001 -0.00001 3.13792 D5 -2.84932 0.00000 0.00000 0.00000 0.00000 -2.84931 D6 -0.76889 -0.00000 0.00000 0.00000 0.00000 -0.76889 D7 1.31659 0.00000 0.00000 0.00000 0.00000 1.31659 D8 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D9 3.13666 -0.00000 0.00000 -0.00000 -0.00000 3.13666 D10 -0.01124 -0.00000 0.00000 -0.00000 -0.00000 -0.01124 D11 3.13337 -0.00000 0.00000 -0.00000 -0.00000 3.13337 D12 -0.01275 0.00000 0.00000 0.00000 0.00000 -0.01275 D13 -3.04142 0.00000 0.00000 -0.00000 -0.00000 -3.04142 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00595 D15 -3.12773 0.00000 0.00000 0.00000 0.00000 -3.12773 D16 0.01588 0.00000 0.00000 0.00000 0.00000 0.01589 D17 -3.12856 -0.00000 0.00000 0.00000 0.00000 -3.12856 D18 3.03232 0.00000 0.00000 0.00000 0.00000 3.03233 D19 -0.11212 0.00000 0.00000 0.00000 0.00000 -0.11212 D20 1.76021 0.00000 0.00000 0.00000 0.00000 1.76021 D21 -0.34729 0.00000 0.00000 0.00000 0.00000 -0.34728 D22 -2.43999 0.00000 0.00000 0.00000 0.00000 -2.43999 D23 -1.24429 0.00000 0.00000 0.00000 0.00000 -1.24429 D24 2.93140 0.00000 0.00000 0.00000 0.00000 2.93140 D25 0.83869 0.00000 0.00000 0.00000 0.00000 0.83870 D26 0.00804 0.00000 0.00000 0.00000 0.00000 0.00804 D27 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D45 0.10710 0.00000 0.00000 0.00000 0.00000 0.10711 D46 -3.02571 0.00000 0.00000 0.00000 0.00000 -3.02570 D47 -1.94156 0.00000 0.00000 0.00000 0.00000 -1.94156 D48 1.20882 0.00000 0.00000 0.00000 0.00000 1.20882 D49 2.24751 0.00000 0.00000 0.00000 0.00000 2.24751 D50 -0.88530 0.00000 0.00000 0.00000 0.00000 -0.88530 D51 -3.08673 0.00000 0.00000 0.00000 0.00000 -3.08673 D52 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D53 -0.02846 0.00000 0.00000 -0.00000 -0.00000 -0.02846 D54 3.05321 -0.00000 0.00000 -0.00000 -0.00000 3.05321 D55 0.03888 -0.00000 0.00000 -0.00000 -0.00000 0.03888 D56 3.13427 -0.00000 0.00000 -0.00000 -0.00000 3.13427 D57 -3.01772 -0.00000 0.00000 -0.00000 -0.00000 -3.01772 D58 0.07767 0.00000 0.00000 -0.00000 -0.00000 0.07767 D59 3.13592 -0.00000 0.00000 -0.00000 -0.00000 3.13592 D60 -0.05089 -0.00000 0.00000 0.00000 0.00000 -0.05089 D61 0.05206 0.00000 0.00000 -0.00000 -0.00000 0.05206 D62 -3.13475 0.00000 0.00000 0.00000 0.00000 -3.13475 D63 -3.10158 0.00000 0.00000 0.00000 0.00000 -3.10158 D64 0.08206 0.00000 0.00000 -0.00000 -0.00000 0.08206 D65 0.08592 0.00000 0.00000 -0.00000 -0.00000 0.08592 D66 -3.01363 -0.00000 0.00000 -0.00000 -0.00000 -3.01363 D67 -0.03782 0.00000 0.00000 0.00000 0.00000 -0.03782 D68 3.05958 0.00000 0.00000 0.00000 0.00000 3.05958 D69 3.05048 -0.00000 0.00000 0.00000 0.00000 3.05048 D70 -0.04363 -0.00000 0.00000 0.00000 0.00000 -0.04363 D71 0.08518 0.00000 0.00000 -0.00000 -0.00000 0.08517 D72 -3.11610 -0.00000 0.00000 -0.00000 -0.00000 -3.11610 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01683 0.00000 0.00000 -0.00000 -0.00000 0.01683 D75 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D76 3.13365 0.00000 0.00000 -0.00000 -0.00000 3.13365 D77 -3.13333 -0.00000 0.00000 0.00001 0.00001 -3.13332 D78 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00141 D79 -3.08876 0.00000 0.00000 0.00007 0.00007 -3.08870 D80 0.05389 0.00000 0.00000 0.00006 0.00006 0.05395 D81 0.06307 0.00000 0.00000 0.00007 0.00007 0.06314 D82 -3.07747 0.00000 0.00000 0.00007 0.00007 -3.07740 D83 -3.13849 -0.00000 0.00000 -0.00000 -0.00000 -3.13849 D84 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D85 0.00205 -0.00000 0.00000 0.00000 0.00000 0.00205 D86 -3.13504 0.00000 0.00000 0.00001 0.00001 -3.13503 D87 3.13865 -0.00000 0.00000 0.00000 0.00000 3.13865 D88 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D89 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D90 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D91 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13655 -0.00000 0.00000 -0.00001 -0.00001 3.13654 D94 -0.00379 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D97 3.13939 -0.00000 0.00000 -0.00000 -0.00000 3.13939 D98 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D106 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000252 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-8.657109D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232974 5.345029 7.761929 2 9 0 -0.190501 7.364973 1.404109 3 9 0 2.984929 10.101590 4.850510 4 8 0 2.750442 5.900376 5.089306 5 1 0 1.807502 5.708608 5.015872 6 7 0 4.881588 6.221698 1.538584 7 7 0 4.823731 8.230819 2.567281 8 7 0 4.701905 7.230217 3.467407 9 7 0 1.897485 7.717779 8.766771 10 7 0 -0.126111 9.166916 15.928875 11 6 0 4.932433 7.573710 1.431015 12 6 0 4.726893 6.044471 2.835259 13 6 0 4.432863 7.515258 4.852071 14 6 0 2.936206 7.293471 5.171723 15 6 0 2.054725 8.057735 4.143421 16 6 0 1.276309 7.346442 3.231452 17 6 0 0.556286 8.057458 2.289040 18 6 0 0.540339 9.448900 2.264290 19 6 0 1.343774 10.158572 3.141662 20 6 0 2.091778 9.443504 4.033641 21 6 0 2.580962 7.822246 6.499323 22 6 0 2.227443 7.106036 7.620354 23 6 0 1.797217 5.503446 9.373217 24 6 0 1.660094 6.849270 9.749258 25 6 0 1.279787 7.324117 11.084756 26 6 0 1.086495 6.437883 12.147356 27 6 0 0.724828 6.907750 13.396102 28 6 0 0.552452 8.280024 13.595323 29 6 0 0.745382 9.175289 12.538744 30 6 0 1.106481 8.695441 11.294960 31 6 0 0.178053 8.769361 14.883572 32 1 0 5.059822 8.087023 0.492435 33 1 0 4.632974 5.108142 3.356890 34 1 0 1.257843 6.267796 3.199751 35 1 0 -0.142531 9.934041 1.572883 36 1 0 2.587619 8.896363 6.618275 37 1 0 1.651069 4.629206 9.985855 38 1 0 1.220139 5.374663 12.011980 39 1 0 0.576817 6.220016 14.215291 40 1 0 0.611275 10.235027 12.697879 41 1 0 1.257271 9.376953 10.471273 42 1 0 4.710498 8.546185 5.035056 43 1 0 5.017459 6.852198 5.486248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097554 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802507 4.447516 4.551040 0.965040 0.000000 6 N 6.820098 5.201082 5.442402 4.153633 4.669561 7 N 6.482606 5.219692 3.477660 4.011248 4.631931 8 N 5.300233 5.311403 3.620188 2.864829 3.618094 9 N 2.598499 7.661132 4.711920 4.189777 4.256066 10 N 9.320467 14.636255 11.544798 11.680800 11.610012 11 C 7.234263 5.127255 4.677167 4.576486 5.108326 12 C 5.566052 5.288921 4.853441 3.001309 3.659334 13 C 4.244606 5.769448 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407841 1.951935 15 C 4.525941 3.608988 2.354272 2.456200 2.518072 16 C 5.044411 2.343300 3.623751 2.777733 2.479682 17 C 6.334119 1.349196 4.078959 4.160386 3.810282 18 C 7.066173 2.369977 3.618088 5.045523 4.813179 19 C 6.731102 3.630053 2.369978 4.889199 4.850761 20 C 5.542343 4.055062 1.377704 3.755267 3.872343 21 C 2.802119 5.818188 2.842038 2.389656 2.695613 22 C 1.766697 6.674968 4.149598 2.851902 2.985377 23 C 1.676672 8.421579 6.558084 4.406595 4.362184 24 C 2.557422 8.563420 6.027479 4.878976 4.871116 25 C 3.983281 9.791749 7.034749 6.335241 6.302357 26 C 4.662693 10.858525 8.382765 7.271430 7.204842 27 C 6.038253 12.035562 9.398713 8.609342 8.534540 28 C 6.742910 12.248061 9.257797 9.101989 9.044020 29 C 6.300934 11.319594 8.061175 8.380897 8.351022 30 C 4.997654 10.063858 6.858335 7.001795 6.988529 31 C 8.164958 13.557435 10.503129 10.525013 10.459197 32 H 8.267717 5.377583 5.230342 5.589802 6.057716 33 H 5.022000 5.672086 5.466395 2.678214 3.331077 34 H 4.755612 2.554570 4.517278 2.435830 1.978159 35 H 8.062651 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103329 2.176102 3.367520 3.652130 37 H 2.407667 9.193593 7.622200 5.176937 5.088252 38 H 4.369170 10.884767 8.760420 7.109262 7.028658 39 H 6.719698 12.885111 10.419441 9.386715 9.295452 40 H 7.134815 11.680295 8.199587 9.014189 8.996258 41 H 4.954690 9.399871 5.924768 6.578884 6.597038 42 H 4.880713 6.212796 2.330436 3.293185 4.059507 43 H 3.899184 6.636991 3.885086 2.490561 3.439895 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961772 6.874577 6.015459 0.000000 10 N 15.518758 14.279686 13.503656 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781471 14.308882 13 C 3.585227 2.425917 1.439071 4.668408 12.091642 14 C 4.258276 3.350298 2.454870 3.766078 11.340366 15 C 4.259973 3.190858 2.854705 4.638497 12.036746 16 C 4.138706 3.715838 3.435679 5.582428 12.903700 17 C 4.758302 4.280019 4.388511 6.623835 13.701885 18 C 5.457832 4.463516 4.867101 6.864465 13.683734 19 C 5.530368 4.019484 4.467484 6.156778 12.909561 20 C 4.938460 3.329322 3.468720 5.041666 12.103394 21 C 5.697681 4.545096 3.747187 2.370522 9.902164 22 C 6.694361 5.791322 4.835841 1.340661 8.877948 23 C 8.450486 7.932157 6.804230 2.298064 7.752216 24 C 8.842343 7.968568 6.989949 1.332645 6.837374 25 C 10.262441 9.269792 8.351270 2.430962 5.370098 26 C 11.269229 10.438362 9.436127 3.704618 4.818498 27 C 12.583722 11.653964 10.700472 4.843756 3.498982 28 C 12.974710 11.826410 10.995214 5.043823 2.586985 29 C 12.117567 10.814575 10.085957 4.204695 3.500366 30 C 10.749777 9.497695 8.737536 2.823694 4.818168 31 C 14.377153 13.174346 12.375905 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865740 16.320041 33 H 2.146638 3.226606 2.126069 6.599994 14.041985 34 H 3.986619 4.119349 3.586008 5.788203 13.128245 35 H 6.246955 5.343552 5.862461 7.799071 14.376483 36 H 6.182183 4.674794 4.144178 2.545855 9.701794 37 H 9.183064 8.835873 7.652648 3.329589 7.685615 38 H 11.127250 10.504563 9.411456 4.059602 5.615661 39 H 13.387680 12.560086 11.556551 5.802916 3.480617 40 H 12.604454 11.153056 10.533933 4.841950 3.481944 41 H 10.143188 8.746792 8.094944 2.463344 5.634118 42 H 4.202122 2.490420 2.046795 4.746051 11.935384 43 H 4.000006 3.233960 2.078026 4.609262 11.868559 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249277 3.197754 1.546399 0.000000 15 C 3.984047 3.592354 2.540080 1.555157 0.000000 16 C 4.081723 3.709262 3.552287 2.553961 1.394116 17 C 4.485630 4.663093 4.678778 3.815436 2.384124 18 C 4.847801 5.426175 5.058392 4.340417 2.785649 19 C 4.741972 5.335279 4.410791 3.855618 2.433616 20 C 4.282418 4.464681 3.141439 2.575060 1.390604 21 C 5.592756 4.603354 2.497442 1.472522 2.425418 22 C 6.770790 5.501937 3.562967 2.556026 3.608964 23 C 8.786019 7.184748 5.606673 4.706807 5.825930 24 C 8.968064 7.606336 5.666941 4.772798 5.748176 25 C 10.324671 9.031846 6.987474 6.140734 7.022881 26 C 11.442084 10.006119 8.098154 7.267249 8.223403 27 C 12.700816 11.326658 9.333759 8.525220 9.418237 28 C 12.948108 11.755962 9.596193 8.809801 9.573123 29 C 11.978234 10.945870 8.685514 7.912897 8.569991 30 C 10.639247 9.576094 7.346323 6.542739 7.242260 31 C 14.317995 13.163542 10.968464 10.203218 10.926076 32 H 1.077335 3.125969 4.441443 5.199539 4.728759 33 H 3.142880 1.075933 2.840743 3.308822 3.995760 34 H 4.282108 3.495288 3.790393 2.785244 2.174722 35 H 5.598799 6.358745 6.126811 5.422442 3.867315 36 H 5.844247 5.198172 2.903765 2.187073 2.666866 37 H 9.624070 7.911681 6.513325 5.650287 6.786146 38 H 11.426887 9.846734 8.134374 7.308612 8.355215 39 H 13.573562 12.114417 10.208655 9.407717 10.344273 40 H 12.357072 11.479127 9.141027 8.408393 8.944433 41 H 9.923949 9.025100 6.717569 5.936746 6.512909 42 H 3.739528 3.331359 1.083224 2.176254 2.843717 43 H 4.119796 2.786503 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550703 4.677725 4.974500 4.273516 2.991215 22 C 4.497212 5.667528 6.084633 5.491587 4.283302 23 C 6.433448 7.632067 8.226980 7.791539 6.642432 24 C 6.547997 7.637601 8.002292 7.396746 6.291636 25 C 7.853337 8.855838 9.102863 8.433918 7.407386 26 C 8.964087 10.004525 10.345990 9.747422 8.710725 27 C 10.189048 11.167679 11.419664 10.775178 9.795626 28 C 10.430981 11.308474 11.391169 10.650547 9.754434 29 C 9.500118 10.312212 10.280142 9.467315 8.615190 30 C 8.177335 9.045237 9.079715 8.286937 7.365946 31 C 11.789944 12.620305 12.642757 11.881130 11.038017 32 H 4.729233 4.848763 5.041816 5.011859 4.815544 33 H 4.036449 5.143749 6.065115 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948716 4.855136 4.842916 3.902199 2.688040 37 H 7.290115 8.496612 9.169827 8.804049 7.668151 38 H 8.999374 10.108098 10.586737 10.078869 8.998284 39 H 11.063583 12.066983 12.379558 11.778188 10.786658 40 H 9.919649 10.634320 10.463403 9.584554 8.825385 41 H 7.519199 8.317535 8.238553 7.371676 6.491837 42 H 4.060299 5.003692 5.087462 4.185638 2.943757 43 H 4.395974 5.619329 6.096596 5.470389 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792431 3.598290 2.551850 1.467538 0.000000 26 C 6.004180 4.716135 3.012332 2.499826 1.397100 27 C 7.200493 5.971300 4.393824 3.765317 2.413226 28 C 7.394433 6.315386 5.204326 4.250429 2.783114 29 C 6.455594 5.537948 4.960780 3.745437 2.413816 30 C 5.092612 4.157582 3.789332 2.470633 1.398124 31 C 8.773063 7.727935 6.606958 5.678413 4.211122 32 H 6.503656 7.732524 9.807535 9.938760 11.272442 33 H 4.631630 5.287276 6.662880 7.261674 8.710587 34 H 3.879965 4.602662 6.243944 6.587560 7.955476 35 H 6.012229 7.084229 9.178126 8.922913 9.965462 36 H 1.080704 2.083065 4.441432 3.854081 4.912416 37 H 4.818310 3.473109 1.077488 2.232654 2.933935 38 H 6.183194 4.826871 2.704195 2.736409 2.159553 39 H 8.131415 6.855858 5.044654 4.638416 3.393148 40 H 6.937094 6.179308 5.903193 4.610612 3.394477 41 H 4.466057 3.771742 4.062182 2.659465 2.142663 42 H 2.683857 3.863077 6.046909 5.865849 7.061310 43 H 2.811375 3.521794 5.224712 5.426339 6.748051 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423532 13.663362 13.857825 12.841817 11.519271 33 H 9.571730 10.922361 11.468959 10.768542 9.397756 34 H 8.950861 10.230308 10.612000 9.794535 8.452737 35 H 11.205048 12.235164 12.155568 11.027883 9.879926 36 H 6.234439 7.305033 7.293900 6.206737 4.909737 37 H 2.874394 4.204696 5.250114 5.291916 4.306344 38 H 1.080104 2.124025 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256097 9.406228 9.520418 8.510185 7.224792 43 H 7.745611 8.999753 9.366540 8.566510 7.241162 31 32 33 34 35 31 C 0.000000 32 H 15.211905 0.000000 33 H 12.888570 4.154640 0.000000 34 H 11.997309 5.009410 3.572254 0.000000 35 H 13.365391 5.625240 7.019789 4.248423 0.000000 36 H 8.610300 6.655278 5.400993 4.512645 5.829792 37 H 6.580143 10.663072 7.284525 6.992196 10.106254 38 H 4.566832 12.441863 9.307473 8.857453 11.472556 39 H 2.665477 14.556779 11.644465 11.036675 13.196285 40 H 2.667042 13.167245 11.389165 10.313651 11.154566 41 H 4.582822 10.756418 8.957264 7.908343 9.025029 42 H 10.843714 4.579111 3.826538 4.525508 6.120839 43 H 10.742675 5.144391 2.779159 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585167 2.201497 0.000000 39 H 8.301856 4.644656 2.446031 0.000000 40 H 6.531427 6.313594 4.946141 4.292323 0.000000 41 H 4.104435 4.788717 4.288762 4.944385 2.472119 42 H 2.671296 7.015215 8.421319 10.333204 8.852947 43 H 3.371086 6.043239 7.693368 9.814028 9.103055 41 42 43 41 H 0.000000 42 H 6.493644 0.000000 43 H 6.735271 1.779717 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): 0.3356622 0.0584122 0.0556086 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 2821.9890586780 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 = 2821.9538685562 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32988.chk" B after Tr= -0.000062 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 184. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2814 1350. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 98. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2959 850. Error on total polarization charges = 0.01017 SCF Done: E(RPW6B95D3) = -1756.80675844 A.U. after 5 cycles NFock= 5 Conv=0.64D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F 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 -0.000001230 -0.000000268 -0.000000570 2 9 -0.000001743 0.000002884 0.000000625 3 9 0.000001059 0.000000007 0.000000411 4 8 -0.000001636 0.000000081 -0.000000592 5 1 -0.000001760 0.000000690 -0.000000355 6 7 -0.000002485 -0.000000418 -0.000001130 7 7 -0.000000868 -0.000000652 -0.000000616 8 7 -0.000001232 -0.000000768 -0.000000808 9 7 0.000000601 -0.000000301 0.000000116 10 7 0.000003633 -0.000000761 0.000001051 11 6 -0.000001554 -0.000000435 -0.000000805 12 6 -0.000002152 -0.000000647 -0.000001142 13 6 -0.000000642 -0.000000957 -0.000000693 14 6 -0.000000698 -0.000000037 -0.000000332 15 6 -0.000000482 0.000000702 0.000000168 16 6 -0.000001198 0.000001496 0.000000219 17 6 -0.000001044 0.000002185 0.000000578 18 6 -0.000000156 0.000002191 0.000000920 19 6 0.000000554 0.000001556 0.000000849 20 6 0.000000338 0.000000693 0.000000485 21 6 0.000000030 -0.000000154 -0.000000036 22 6 -0.000000106 -0.000000227 -0.000000115 23 6 -0.000000588 -0.000000372 -0.000000433 24 6 0.000000363 -0.000000368 -0.000000062 25 6 0.000001023 -0.000000467 0.000000182 26 6 0.000000769 -0.000000606 0.000000020 27 6 0.000001423 -0.000000703 0.000000247 28 6 0.000002383 -0.000000618 0.000000651 29 6 0.000002678 -0.000000469 0.000000793 30 6 0.000001995 -0.000000407 0.000000576 31 6 0.000003075 -0.000000694 0.000000883 32 1 -0.000001542 -0.000000279 -0.000000713 33 1 -0.000002629 -0.000000713 -0.000001332 34 1 -0.000001927 0.000001506 -0.000000062 35 1 -0.000000025 0.000002812 0.000001257 36 1 0.000000752 -0.000000209 0.000000199 37 1 -0.000001019 -0.000000428 -0.000000606 38 1 0.000000028 -0.000000647 -0.000000265 39 1 0.000001225 -0.000000789 0.000000117 40 1 0.000003396 -0.000000429 0.000001110 41 1 0.000002200 -0.000000299 0.000000715 42 1 0.000000079 -0.000001188 -0.000000500 43 1 -0.000000890 -0.000001494 -0.000001006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003633 RMS 0.000001161 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 0.000000018 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= -1.59D-11 DEPred=-8.66D-12 R= 1.84D+00 Trust test= 1.84D+00 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00089 0.00346 0.00512 0.00618 0.00961 Eigenvalues --- 0.01175 0.01344 0.01523 0.01620 0.01840 Eigenvalues --- 0.01872 0.01885 0.01973 0.02088 0.02119 Eigenvalues --- 0.02119 0.02138 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02326 0.02383 0.02478 0.02504 0.02517 Eigenvalues --- 0.02724 0.02939 0.03939 0.04713 0.05429 Eigenvalues --- 0.05554 0.06404 0.06601 0.07141 0.07338 Eigenvalues --- 0.07947 0.08365 0.09125 0.11870 0.12707 Eigenvalues --- 0.14211 0.15808 0.15870 0.15947 0.15988 Eigenvalues --- 0.16004 0.16010 0.16020 0.16087 0.16099 Eigenvalues --- 0.16142 0.16756 0.20178 0.21427 0.22088 Eigenvalues --- 0.22718 0.23006 0.23188 0.23739 0.23818 Eigenvalues --- 0.24025 0.24399 0.24804 0.24924 0.25037 Eigenvalues --- 0.25203 0.25729 0.25881 0.26044 0.27130 Eigenvalues --- 0.28513 0.29913 0.33117 0.34248 0.34730 Eigenvalues --- 0.34949 0.35365 0.35519 0.35801 0.35871 Eigenvalues --- 0.35890 0.35945 0.35978 0.36116 0.36338 Eigenvalues --- 0.36460 0.36529 0.36834 0.38014 0.40979 Eigenvalues --- 0.41089 0.41391 0.42084 0.42497 0.42970 Eigenvalues --- 0.44026 0.45216 0.45580 0.46210 0.46382 Eigenvalues --- 0.46631 0.47178 0.47474 0.47844 0.49753 Eigenvalues --- 0.50297 0.52079 0.52447 0.52611 0.53458 Eigenvalues --- 0.53977 0.54752 0.55082 0.57035 0.57640 Eigenvalues --- 0.60902 0.67164 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-7.89292394D-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= 8.93653451D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004590 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 3.33857 -0.00000 0.00000 -0.00000 -0.00000 3.33857 R2 3.16845 -0.00000 0.00000 -0.00000 -0.00000 3.16845 R3 2.54961 0.00000 0.00000 -0.00000 -0.00000 2.54961 R4 2.60348 0.00000 0.00000 0.00000 0.00000 2.60348 R5 1.82366 -0.00000 0.00000 -0.00000 -0.00000 1.82366 R6 2.66043 0.00000 0.00000 -0.00000 -0.00000 2.66043 R7 2.56481 -0.00000 0.00000 0.00000 0.00000 2.56481 R8 2.49036 -0.00000 0.00000 -0.00000 -0.00000 2.49036 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48893 -0.00000 0.00000 -0.00000 -0.00000 2.48893 R11 2.53972 0.00000 0.00000 0.00000 0.00000 2.53972 R12 2.71945 -0.00000 0.00000 -0.00000 -0.00000 2.71945 R13 2.53348 -0.00000 0.00000 -0.00000 -0.00000 2.53348 R14 2.51833 -0.00000 0.00000 0.00000 0.00000 2.51833 R15 2.19015 -0.00000 0.00000 0.00000 0.00000 2.19015 R16 2.03587 -0.00000 0.00000 -0.00000 -0.00000 2.03587 R17 2.03322 -0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92227 0.00000 0.00000 -0.00000 -0.00000 2.92227 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05588 0.00000 0.00000 -0.00000 -0.00000 2.05588 R21 2.93882 -0.00000 0.00000 -0.00000 -0.00000 2.93882 R22 2.78266 0.00000 0.00000 0.00000 0.00000 2.78266 R23 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R24 2.62786 0.00000 0.00000 0.00000 0.00000 2.62786 R25 2.61310 0.00000 0.00000 -0.00000 -0.00000 2.61310 R26 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R27 2.63003 0.00000 0.00000 0.00000 0.00000 2.63003 R28 2.61775 0.00000 0.00000 0.00000 0.00000 2.61775 R29 2.05252 -0.00000 0.00000 -0.00000 -0.00000 2.05252 R30 2.58171 0.00000 0.00000 0.00000 0.00000 2.58171 R31 2.60113 -0.00000 0.00000 0.00000 0.00000 2.60113 R32 2.04223 -0.00000 0.00000 0.00000 0.00000 2.04223 R33 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R34 2.03616 -0.00000 0.00000 -0.00000 -0.00000 2.03616 R35 2.77325 0.00000 0.00000 0.00000 0.00000 2.77325 R36 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R37 2.64207 0.00000 0.00000 0.00000 0.00000 2.64207 R38 2.61230 0.00000 0.00000 -0.00000 -0.00000 2.61230 R39 2.04110 -0.00000 0.00000 -0.00000 -0.00000 2.04110 R40 2.64058 0.00000 0.00000 -0.00000 -0.00000 2.64058 R41 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R42 2.64229 0.00000 0.00000 0.00000 0.00000 2.64229 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61004 0.00000 0.00000 -0.00000 -0.00000 2.61004 R45 2.04086 0.00000 0.00000 -0.00000 -0.00000 2.04086 R46 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 A1 1.55281 -0.00000 0.00000 0.00000 0.00000 1.55281 A2 1.90712 0.00000 0.00000 0.00000 0.00000 1.90712 A3 1.78887 -0.00000 0.00000 -0.00000 -0.00000 1.78887 A4 1.78510 0.00000 0.00000 0.00000 0.00000 1.78510 A5 1.91589 -0.00000 0.00000 -0.00000 -0.00000 1.91589 A6 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A7 2.25339 0.00000 0.00000 0.00000 0.00000 2.25339 A8 1.95723 -0.00000 0.00000 0.00000 0.00000 1.95723 A9 2.01034 -0.00000 0.00000 -0.00000 -0.00000 2.01034 A10 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A11 2.12192 -0.00000 0.00000 -0.00000 -0.00000 2.12192 A12 1.92446 0.00000 0.00000 0.00000 0.00000 1.92446 A13 2.21970 -0.00000 0.00000 -0.00000 -0.00000 2.21970 A14 2.13902 -0.00000 0.00000 0.00000 0.00000 2.13902 A15 1.92989 0.00000 0.00000 -0.00000 -0.00000 1.92989 A16 1.87877 -0.00000 0.00000 0.00000 0.00000 1.87877 A17 1.91740 0.00000 0.00000 0.00000 0.00000 1.91740 A18 1.92798 -0.00000 0.00000 0.00000 0.00000 1.92798 A19 1.88826 -0.00000 0.00000 -0.00000 -0.00000 1.88826 A20 1.92181 -0.00000 0.00000 -0.00000 -0.00000 1.92181 A21 1.83125 0.00000 0.00000 -0.00000 -0.00000 1.83125 A22 1.95281 -0.00000 0.00000 -0.00000 -0.00000 1.95281 A23 1.95658 -0.00000 0.00000 0.00000 0.00000 1.95658 A24 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A25 1.94803 0.00000 0.00000 0.00000 0.00000 1.94803 A26 1.85764 -0.00000 0.00000 -0.00000 -0.00000 1.85764 A27 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A28 2.12566 0.00000 0.00000 0.00000 0.00000 2.12566 A29 2.06198 -0.00000 0.00000 0.00000 0.00000 2.06198 A30 2.06487 0.00000 0.00000 -0.00000 -0.00000 2.06487 A31 2.13967 -0.00000 0.00000 0.00000 0.00000 2.13967 A32 2.07712 -0.00000 0.00000 0.00000 0.00000 2.07712 A33 2.06157 -0.00000 0.00000 0.00000 0.00000 2.06157 A34 2.08879 0.00000 0.00000 0.00000 0.00000 2.08879 A35 2.13195 0.00000 0.00000 -0.00000 -0.00000 2.13195 A36 2.08780 0.00000 0.00000 0.00000 0.00000 2.08780 A37 2.05453 -0.00000 0.00000 -0.00000 -0.00000 2.05453 A38 2.14004 -0.00000 0.00000 -0.00000 -0.00000 2.14004 A39 2.05210 -0.00000 0.00000 -0.00000 -0.00000 2.05210 A40 2.03362 0.00000 0.00000 -0.00000 -0.00000 2.03362 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.16342 0.00000 0.00000 0.00000 0.00000 2.16342 A43 2.22609 -0.00000 0.00000 -0.00000 -0.00000 2.22609 A44 2.04278 0.00000 0.00000 -0.00000 -0.00000 2.04278 A45 2.01429 0.00000 0.00000 0.00000 0.00000 2.01429 A46 1.96825 0.00000 0.00000 -0.00000 -0.00000 1.96825 A47 2.19335 0.00000 0.00000 0.00000 0.00000 2.19335 A48 2.12024 -0.00000 0.00000 0.00000 0.00000 2.12024 A49 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A50 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10017 A51 2.22961 0.00000 0.00000 0.00000 0.00000 2.22961 A52 1.99306 -0.00000 0.00000 -0.00000 -0.00000 1.99306 A53 2.10157 -0.00000 0.00000 -0.00000 -0.00000 2.10157 A54 2.18851 0.00000 0.00000 0.00000 0.00000 2.18851 A55 2.12087 0.00000 0.00000 0.00000 0.00000 2.12087 A56 2.07865 -0.00000 0.00000 -0.00000 -0.00000 2.07865 A57 2.08366 -0.00000 0.00000 -0.00000 -0.00000 2.08366 A58 2.10324 0.00000 0.00000 0.00000 0.00000 2.10324 A59 2.10828 0.00000 0.00000 0.00000 0.00000 2.10828 A60 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07165 A61 2.08848 0.00000 0.00000 0.00000 0.00000 2.08848 A62 2.09983 0.00000 0.00000 -0.00000 -0.00000 2.09983 A63 2.09488 -0.00000 0.00000 0.00000 0.00000 2.09488 A64 2.09907 -0.00000 0.00000 -0.00000 -0.00000 2.09907 A65 2.09150 0.00000 0.00000 0.00000 0.00000 2.09150 A66 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A67 2.08761 -0.00000 0.00000 0.00000 0.00000 2.08761 A68 2.09416 0.00000 0.00000 -0.00000 -0.00000 2.09416 A69 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A70 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A71 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A73 3.14200 0.00000 0.00000 -0.00000 -0.00000 3.14200 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00594 0.00000 0.00000 0.00000 0.00000 -0.00594 D2 3.08046 0.00000 0.00000 0.00000 0.00000 3.08046 D3 0.00231 -0.00000 0.00000 0.00000 0.00000 0.00231 D4 3.13792 -0.00000 0.00000 0.00001 0.00001 3.13793 D5 -2.84931 -0.00000 0.00000 -0.00000 -0.00000 -2.84932 D6 -0.76889 0.00000 0.00000 -0.00000 -0.00000 -0.76889 D7 1.31659 -0.00000 0.00000 -0.00000 -0.00000 1.31659 D8 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00314 D9 3.13666 0.00000 0.00000 0.00000 0.00000 3.13666 D10 -0.01124 0.00000 0.00000 0.00000 0.00000 -0.01124 D11 3.13337 0.00000 0.00000 0.00000 0.00000 3.13337 D12 -0.01275 -0.00000 0.00000 -0.00000 -0.00000 -0.01275 D13 -3.04142 -0.00000 0.00000 0.00000 0.00000 -3.04142 D14 0.00595 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12773 -0.00000 0.00000 -0.00000 -0.00000 -3.12773 D16 0.01589 -0.00000 0.00000 -0.00000 -0.00000 0.01588 D17 -3.12856 -0.00000 0.00000 -0.00000 -0.00000 -3.12856 D18 3.03233 -0.00000 0.00000 -0.00000 -0.00000 3.03232 D19 -0.11212 -0.00000 0.00000 -0.00000 -0.00000 -0.11212 D20 1.76021 -0.00000 0.00000 -0.00000 -0.00000 1.76021 D21 -0.34728 -0.00000 0.00000 -0.00000 -0.00000 -0.34729 D22 -2.43999 -0.00000 0.00000 -0.00000 -0.00000 -2.43999 D23 -1.24429 -0.00000 0.00000 -0.00000 -0.00000 -1.24429 D24 2.93140 -0.00000 0.00000 -0.00000 -0.00000 2.93140 D25 0.83870 -0.00000 0.00000 -0.00000 -0.00000 0.83869 D26 0.00804 -0.00000 0.00000 -0.00000 -0.00000 0.00804 D27 -3.08098 -0.00000 0.00000 -0.00000 -0.00000 -3.08098 D28 -0.00635 0.00000 0.00000 0.00000 0.00000 -0.00634 D29 -3.13879 0.00000 0.00000 -0.00000 -0.00000 -3.13879 D30 1.21141 0.00000 0.00000 0.00000 0.00000 1.21141 D31 -0.89141 0.00000 0.00000 0.00000 0.00000 -0.89140 D32 -2.94889 0.00000 0.00000 0.00000 0.00000 -2.94889 D33 -2.99383 -0.00000 0.00000 0.00000 0.00000 -2.99383 D34 1.18653 0.00000 0.00000 0.00000 0.00000 1.18653 D35 -0.87095 -0.00000 0.00000 0.00000 0.00000 -0.87095 D36 -0.88908 -0.00000 0.00000 0.00000 0.00000 -0.88908 D37 -2.99190 0.00000 0.00000 0.00000 0.00000 -2.99190 D38 1.23380 -0.00000 0.00000 0.00000 0.00000 1.23380 D39 -0.06905 -0.00000 0.00000 0.00000 0.00000 -0.06905 D40 -3.12420 -0.00000 0.00000 0.00000 0.00000 -3.12420 D41 1.95869 -0.00000 0.00000 0.00000 0.00000 1.95869 D42 -1.09646 -0.00000 0.00000 0.00000 0.00000 -1.09646 D43 -2.21183 0.00000 0.00000 0.00000 0.00000 -2.21183 D44 1.01621 0.00000 0.00000 0.00000 0.00000 1.01622 D45 0.10711 -0.00000 0.00000 -0.00000 -0.00000 0.10710 D46 -3.02570 -0.00000 0.00000 -0.00000 -0.00000 -3.02571 D47 -1.94156 -0.00000 0.00000 -0.00000 -0.00000 -1.94156 D48 1.20882 -0.00000 0.00000 -0.00000 -0.00000 1.20882 D49 2.24751 -0.00000 0.00000 -0.00000 -0.00000 2.24751 D50 -0.88530 -0.00000 0.00000 -0.00000 -0.00000 -0.88530 D51 -3.08673 -0.00000 0.00000 -0.00000 -0.00000 -3.08673 D52 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D53 -0.02846 -0.00000 0.00000 0.00000 0.00000 -0.02846 D54 3.05321 0.00000 0.00000 0.00000 0.00000 3.05321 D55 0.03888 0.00000 0.00000 0.00000 0.00000 0.03888 D56 3.13427 0.00000 0.00000 0.00000 0.00000 3.13427 D57 -3.01772 0.00000 0.00000 0.00000 0.00000 -3.01772 D58 0.07767 -0.00000 0.00000 0.00000 0.00000 0.07767 D59 3.13592 0.00000 0.00000 0.00000 0.00000 3.13592 D60 -0.05089 0.00000 0.00000 -0.00000 -0.00000 -0.05089 D61 0.05206 -0.00000 0.00000 0.00000 0.00000 0.05206 D62 -3.13475 -0.00000 0.00000 -0.00000 -0.00000 -3.13475 D63 -3.10158 -0.00000 0.00000 -0.00000 -0.00000 -3.10158 D64 0.08206 -0.00000 0.00000 0.00000 0.00000 0.08206 D65 0.08592 -0.00000 0.00000 0.00000 0.00000 0.08592 D66 -3.01363 0.00000 0.00000 0.00000 0.00000 -3.01363 D67 -0.03782 -0.00000 0.00000 -0.00000 -0.00000 -0.03782 D68 3.05958 -0.00000 0.00000 -0.00000 -0.00000 3.05958 D69 3.05048 0.00000 0.00000 -0.00000 -0.00000 3.05048 D70 -0.04363 0.00000 0.00000 -0.00000 -0.00000 -0.04363 D71 0.08517 -0.00000 0.00000 0.00000 0.00000 0.08518 D72 -3.11610 0.00000 0.00000 0.00001 0.00001 -3.11610 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01683 -0.00000 0.00000 0.00000 0.00000 0.01683 D75 0.00174 -0.00000 0.00000 -0.00000 -0.00000 0.00174 D76 3.13365 -0.00000 0.00000 0.00000 0.00000 3.13365 D77 -3.13332 0.00000 0.00000 -0.00001 -0.00001 -3.13333 D78 -0.00141 -0.00000 0.00000 -0.00001 -0.00001 -0.00142 D79 -3.08870 -0.00000 0.00000 -0.00007 -0.00007 -3.08877 D80 0.05395 -0.00000 0.00000 -0.00007 -0.00007 0.05388 D81 0.06314 -0.00000 0.00000 -0.00008 -0.00008 0.06306 D82 -3.07740 -0.00000 0.00000 -0.00007 -0.00007 -3.07748 D83 -3.13849 0.00000 0.00000 0.00000 0.00000 -3.13849 D84 0.00762 -0.00000 0.00000 -0.00000 -0.00000 0.00761 D85 0.00205 0.00000 0.00000 -0.00000 -0.00000 0.00205 D86 -3.13503 -0.00000 0.00000 -0.00001 -0.00001 -3.13504 D87 3.13865 0.00000 0.00000 -0.00000 -0.00000 3.13865 D88 -0.00152 -0.00000 0.00000 -0.00000 -0.00000 -0.00152 D89 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D90 3.14110 -0.00000 0.00000 0.00000 0.00000 3.14110 D91 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13654 0.00000 0.00000 0.00001 0.00001 3.13655 D94 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00379 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14090 0.00000 0.00000 -0.00000 -0.00000 3.14090 D97 3.13939 0.00000 0.00000 0.00000 0.00000 3.13939 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00193 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D106 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000283 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.096445D-11 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) 1.7667 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6767 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3492 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3777 -DE/DX = 0.0 ! ! R5 R(4,5) 0.965 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4078 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3572 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3178 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3514 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3171 -DE/DX = 0.0 ! ! R11 R(8,12) 1.344 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4391 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3407 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3326 -DE/DX = 0.0 ! ! R15 R(10,31) 1.159 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0773 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0759 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5464 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0832 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0879 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5552 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4725 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3941 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3906 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3828 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0793 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3918 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3853 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0861 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3662 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3765 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0807 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4041 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0775 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4675 -DE/DX = 0.0 ! ! R36 R(25,26) 1.3971 -DE/DX = 0.0 ! ! R37 R(25,30) 1.3981 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3824 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0801 -DE/DX = 0.0 ! ! R40 R(27,28) 1.3973 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0798 -DE/DX = 0.0 ! ! R42 R(28,29) 1.3982 -DE/DX = 0.0 ! ! R43 R(28,31) 1.428 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3812 -DE/DX = 0.0 ! ! R45 R(29,40) 1.08 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0797 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.9697 -DE/DX = 0.0 ! ! A2 A(5,4,14) 109.2697 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.4944 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.2785 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.7724 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.7361 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.11 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.1413 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.1839 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.2374 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.5771 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.2636 -DE/DX = 0.0 ! ! A13 A(6,12,33) 127.1793 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.5569 -DE/DX = 0.0 ! ! A15 A(8,13,14) 110.5745 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.6458 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.8589 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.4652 -DE/DX = 0.0 ! ! A19 A(14,13,43) 108.1894 -DE/DX = 0.0 ! ! A20 A(42,13,43) 110.1117 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.9232 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.8879 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.1035 -DE/DX = 0.0 ! ! A24 A(13,14,15) 109.9633 -DE/DX = 0.0 ! ! A25 A(13,14,21) 111.6139 -DE/DX = 0.0 ! ! A26 A(15,14,21) 106.435 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.8868 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.7913 -DE/DX = 0.0 ! ! A29 A(16,15,20) 118.1429 -DE/DX = 0.0 ! ! A30 A(15,16,17) 118.3085 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.5941 -DE/DX = 0.0 ! ! A32 A(17,16,34) 119.0101 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.1194 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.6787 -DE/DX = 0.0 ! ! A35 A(16,17,18) 122.1515 -DE/DX = 0.0 ! ! A36 A(17,18,19) 119.6224 -DE/DX = 0.0 ! ! A37 A(17,18,35) 117.7158 -DE/DX = 0.0 ! ! A38 A(19,18,35) 122.6155 -DE/DX = 0.0 ! ! A39 A(18,19,20) 117.5766 -DE/DX = 0.0 ! ! A40 A(3,20,15) 116.5176 -DE/DX = 0.0 ! ! A41 A(3,20,19) 119.4754 -DE/DX = 0.0 ! ! A42 A(15,20,19) 123.9548 -DE/DX = 0.0 ! ! A43 A(14,21,22) 127.5453 -DE/DX = 0.0 ! ! A44 A(14,21,36) 117.0429 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.4101 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.7726 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.6697 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.481 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.9205 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.3311 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.7474 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.1942 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.4111 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.3924 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.5167 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.0981 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.3852 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.5069 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.7956 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.6971 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.6612 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.3112 -DE/DX = 0.0 ! ! A63 A(28,27,39) 120.0276 -DE/DX = 0.0 ! ! A64 A(27,28,29) 120.2677 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.8339 -DE/DX = 0.0 ! ! A66 A(29,28,31) 119.8985 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.6111 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.9868 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.4021 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.5679 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.1513 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.2807 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 180.0231 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9807 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.3402 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.4974 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.1324 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.7899 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -163.2537 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -44.054 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 75.4351 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1797 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.7177 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.6439 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.5288 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.7307 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -174.2605 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.3407 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.2057 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.9101 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.2531 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 173.7394 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -6.4239 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 100.8526 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -19.8981 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -139.8013 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -71.2925 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 167.9568 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 48.0536 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.4604 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.5273 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.3635 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) -179.8394 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 69.409 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -51.0737 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -168.959 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -171.5339 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 67.9834 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -49.9018 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -50.9404 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -171.4231 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 70.6917 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -3.9563 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -179.0032 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 112.2246 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -62.8223 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -126.7282 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 58.2249 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 6.1365 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -173.3601 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -111.2433 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 69.2601 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 128.7728 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -50.7238 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -176.8564 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -0.29 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.6305 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 174.936 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 2.2275 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) 179.5804 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -172.9025 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 4.4504 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) 179.6752 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -2.9157 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 2.9829 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.608 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -177.7075 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 4.7017 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 4.9226 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -172.6682 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -2.1669 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 175.3009 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 174.7795 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -2.4997 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 4.8803 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -178.5391 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -175.6161 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.9645 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.0995 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.5451 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.5267 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) -0.0811 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -176.9735 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 3.087 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 3.613 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -176.3266 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.8221 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.4363 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.1173 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.6243 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.8316 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) -0.0873 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.1093 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.9718 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0359 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.9643 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.7111 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.2174 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0548 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.9605 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.8738 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1108 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0628 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.978 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) -179.9526 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) 0.0066 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0199 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9379 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.9391 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) -0.0212 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232974 5.345029 7.761929 2 9 0 -0.190501 7.364973 1.404109 3 9 0 2.984929 10.101590 4.850510 4 8 0 2.750442 5.900376 5.089306 5 1 0 1.807502 5.708608 5.015872 6 7 0 4.881588 6.221698 1.538584 7 7 0 4.823731 8.230819 2.567281 8 7 0 4.701905 7.230217 3.467407 9 7 0 1.897485 7.717779 8.766771 10 7 0 -0.126111 9.166916 15.928875 11 6 0 4.932433 7.573710 1.431015 12 6 0 4.726893 6.044471 2.835259 13 6 0 4.432863 7.515258 4.852071 14 6 0 2.936206 7.293471 5.171723 15 6 0 2.054725 8.057735 4.143421 16 6 0 1.276309 7.346442 3.231452 17 6 0 0.556286 8.057458 2.289040 18 6 0 0.540339 9.448900 2.264290 19 6 0 1.343774 10.158572 3.141662 20 6 0 2.091778 9.443504 4.033641 21 6 0 2.580962 7.822246 6.499323 22 6 0 2.227443 7.106036 7.620354 23 6 0 1.797217 5.503446 9.373217 24 6 0 1.660094 6.849270 9.749258 25 6 0 1.279787 7.324117 11.084756 26 6 0 1.086495 6.437883 12.147356 27 6 0 0.724828 6.907750 13.396102 28 6 0 0.552452 8.280024 13.595323 29 6 0 0.745382 9.175289 12.538744 30 6 0 1.106481 8.695441 11.294960 31 6 0 0.178053 8.769361 14.883572 32 1 0 5.059822 8.087023 0.492435 33 1 0 4.632974 5.108142 3.356890 34 1 0 1.257843 6.267796 3.199751 35 1 0 -0.142531 9.934041 1.572883 36 1 0 2.587619 8.896363 6.618275 37 1 0 1.651069 4.629206 9.985855 38 1 0 1.220139 5.374663 12.011980 39 1 0 0.576817 6.220016 14.215291 40 1 0 0.611275 10.235027 12.697879 41 1 0 1.257271 9.376953 10.471273 42 1 0 4.710498 8.546185 5.035056 43 1 0 5.017459 6.852198 5.486248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097554 0.000000 3 F 5.627314 5.426795 0.000000 4 O 2.778326 4.937091 4.214523 0.000000 5 H 2.802507 4.447516 4.551040 0.965040 0.000000 6 N 6.820098 5.201082 5.442402 4.153633 4.669561 7 N 6.482606 5.219692 3.477660 4.011248 4.631931 8 N 5.300233 5.311403 3.620188 2.864829 3.618094 9 N 2.598499 7.661132 4.711920 4.189777 4.256066 10 N 9.320467 14.636255 11.544798 11.680800 11.610012 11 C 7.234263 5.127255 4.677167 4.576486 5.108326 12 C 5.566052 5.288921 4.853441 3.001309 3.659334 13 C 4.244606 5.769448 2.964056 2.344071 3.191134 14 C 3.316644 4.896563 2.826851 1.407841 1.951935 15 C 4.525941 3.608988 2.354272 2.456200 2.518072 16 C 5.044411 2.343300 3.623751 2.777733 2.479682 17 C 6.334119 1.349196 4.078959 4.160386 3.810282 18 C 7.066173 2.369977 3.618088 5.045523 4.813179 19 C 6.731102 3.630053 2.369978 4.889199 4.850761 20 C 5.542343 4.055062 1.377704 3.755267 3.872343 21 C 2.802119 5.818188 2.842038 2.389656 2.695613 22 C 1.766697 6.674968 4.149598 2.851902 2.985377 23 C 1.676672 8.421579 6.558084 4.406595 4.362184 24 C 2.557422 8.563420 6.027479 4.878976 4.871116 25 C 3.983281 9.791749 7.034749 6.335241 6.302357 26 C 4.662693 10.858525 8.382765 7.271430 7.204842 27 C 6.038253 12.035562 9.398713 8.609342 8.534540 28 C 6.742910 12.248061 9.257797 9.101989 9.044020 29 C 6.300934 11.319594 8.061175 8.380897 8.351022 30 C 4.997654 10.063858 6.858335 7.001795 6.988529 31 C 8.164958 13.557435 10.503129 10.525013 10.459197 32 H 8.267717 5.377583 5.230342 5.589802 6.057716 33 H 5.022000 5.672086 5.466395 2.678214 3.331077 34 H 4.755612 2.554570 4.517278 2.435830 1.978159 35 H 8.062651 2.575053 4.533422 6.083172 5.788876 36 H 3.747757 6.103329 2.176102 3.367520 3.652130 37 H 2.407667 9.193593 7.622200 5.176937 5.088252 38 H 4.369170 10.884767 8.760420 7.109262 7.028658 39 H 6.719698 12.885111 10.419441 9.386715 9.295452 40 H 7.134815 11.680295 8.199587 9.014189 8.996258 41 H 4.954690 9.399871 5.924768 6.578884 6.597038 42 H 4.880713 6.212796 2.330436 3.293185 4.059507 43 H 3.899184 6.636991 3.885086 2.490561 3.439895 6 7 8 9 10 6 N 0.000000 7 N 2.257904 0.000000 8 N 2.183977 1.351397 0.000000 9 N 7.961772 6.874577 6.015459 0.000000 10 N 15.518758 14.279686 13.503656 7.582261 0.000000 11 C 1.357237 1.317083 2.077985 7.940086 15.437458 12 C 1.317841 2.204837 1.343961 6.781471 14.308882 13 C 3.585227 2.425917 1.439071 4.668408 12.091642 14 C 4.258276 3.350298 2.454870 3.766078 11.340366 15 C 4.259973 3.190858 2.854705 4.638497 12.036746 16 C 4.138706 3.715838 3.435679 5.582428 12.903700 17 C 4.758302 4.280019 4.388511 6.623835 13.701885 18 C 5.457832 4.463516 4.867101 6.864465 13.683734 19 C 5.530368 4.019484 4.467484 6.156778 12.909561 20 C 4.938460 3.329322 3.468720 5.041666 12.103394 21 C 5.697681 4.545096 3.747187 2.370522 9.902164 22 C 6.694361 5.791322 4.835841 1.340661 8.877948 23 C 8.450486 7.932157 6.804230 2.298064 7.752216 24 C 8.842343 7.968568 6.989949 1.332645 6.837374 25 C 10.262441 9.269792 8.351270 2.430962 5.370098 26 C 11.269229 10.438362 9.436127 3.704618 4.818498 27 C 12.583722 11.653964 10.700472 4.843756 3.498982 28 C 12.974710 11.826410 10.995214 5.043823 2.586985 29 C 12.117567 10.814575 10.085957 4.204695 3.500366 30 C 10.749777 9.497695 8.737536 2.823694 4.818168 31 C 14.377153 13.174346 12.375905 6.440305 1.158976 32 H 2.146073 2.093179 3.116517 8.865740 16.320041 33 H 2.146638 3.226606 2.126069 6.599994 14.041985 34 H 3.986619 4.119349 3.586008 5.788203 13.128245 35 H 6.246955 5.343552 5.862461 7.799071 14.376483 36 H 6.182183 4.674794 4.144178 2.545855 9.701794 37 H 9.183064 8.835873 7.652648 3.329589 7.685615 38 H 11.127250 10.504563 9.411456 4.059602 5.615661 39 H 13.387680 12.560086 11.556551 5.802916 3.480617 40 H 12.604454 11.153056 10.533933 4.841950 3.481944 41 H 10.143188 8.746792 8.094944 2.463344 5.634118 42 H 4.202122 2.490420 2.046795 4.746051 11.935384 43 H 4.000006 3.233960 2.078026 4.609262 11.868559 11 12 13 14 15 11 C 0.000000 12 C 2.086317 0.000000 13 C 3.457833 2.513404 0.000000 14 C 4.249277 3.197754 1.546399 0.000000 15 C 3.984047 3.592354 2.540080 1.555157 0.000000 16 C 4.081723 3.709262 3.552287 2.553961 1.394116 17 C 4.485630 4.663093 4.678778 3.815436 2.384124 18 C 4.847801 5.426175 5.058392 4.340417 2.785649 19 C 4.741972 5.335279 4.410791 3.855618 2.433616 20 C 4.282418 4.464681 3.141439 2.575060 1.390604 21 C 5.592756 4.603354 2.497442 1.472522 2.425418 22 C 6.770790 5.501937 3.562967 2.556026 3.608964 23 C 8.786019 7.184748 5.606673 4.706807 5.825930 24 C 8.968064 7.606336 5.666941 4.772798 5.748176 25 C 10.324671 9.031846 6.987474 6.140734 7.022881 26 C 11.442084 10.006119 8.098154 7.267249 8.223403 27 C 12.700816 11.326658 9.333759 8.525220 9.418237 28 C 12.948108 11.755962 9.596193 8.809801 9.573123 29 C 11.978234 10.945870 8.685514 7.912897 8.569991 30 C 10.639247 9.576094 7.346323 6.542739 7.242260 31 C 14.317995 13.163542 10.968464 10.203218 10.926076 32 H 1.077335 3.125969 4.441443 5.199539 4.728759 33 H 3.142880 1.075933 2.840743 3.308822 3.995760 34 H 4.282108 3.495288 3.790393 2.785244 2.174722 35 H 5.598799 6.358745 6.126811 5.422442 3.867315 36 H 5.844247 5.198172 2.903765 2.187073 2.666866 37 H 9.624070 7.911681 6.513325 5.650287 6.786146 38 H 11.426887 9.846734 8.134374 7.308612 8.355215 39 H 13.573562 12.114417 10.208655 9.407717 10.344273 40 H 12.357072 11.479127 9.141027 8.408393 8.944433 41 H 9.923949 9.025100 6.717569 5.936746 6.512909 42 H 3.739528 3.331359 1.083224 2.176254 2.843717 43 H 4.119796 2.786503 1.087926 2.150643 3.469049 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428453 1.391754 0.000000 19 C 2.814372 2.400371 1.385252 0.000000 20 C 2.388759 2.706010 2.353210 1.366184 0.000000 21 C 3.550703 4.677725 4.974500 4.273516 2.991215 22 C 4.497212 5.667528 6.084633 5.491587 4.283302 23 C 6.433448 7.632067 8.226980 7.791539 6.642432 24 C 6.547997 7.637601 8.002292 7.396746 6.291636 25 C 7.853337 8.855838 9.102863 8.433918 7.407386 26 C 8.964087 10.004525 10.345990 9.747422 8.710725 27 C 10.189048 11.167679 11.419664 10.775178 9.795626 28 C 10.430981 11.308474 11.391169 10.650547 9.754434 29 C 9.500118 10.312212 10.280142 9.467315 8.615190 30 C 8.177335 9.045237 9.079715 8.286937 7.365946 31 C 11.789944 12.620305 12.642757 11.881130 11.038017 32 H 4.729233 4.848763 5.041816 5.011859 4.815544 33 H 4.036449 5.143749 6.065115 6.030921 5.070605 34 H 1.079269 2.127079 3.392539 3.892158 3.387616 35 H 3.385207 2.126686 1.086147 2.172690 3.359775 36 H 3.948716 4.855136 4.842916 3.902199 2.688040 37 H 7.290115 8.496612 9.169827 8.804049 7.668151 38 H 8.999374 10.108098 10.586737 10.078869 8.998284 39 H 11.063583 12.066983 12.379558 11.778188 10.786658 40 H 9.919649 10.634320 10.463403 9.584554 8.825385 41 H 7.519199 8.317535 8.238553 7.371676 6.491837 42 H 4.060299 5.003692 5.087462 4.185638 2.943757 43 H 4.395974 5.619329 6.096596 5.470389 4.169478 21 22 23 24 25 21 C 0.000000 22 C 1.376461 0.000000 23 C 3.774965 2.413693 0.000000 24 C 3.515218 2.218117 1.404083 0.000000 25 C 4.792431 3.598290 2.551850 1.467538 0.000000 26 C 6.004180 4.716135 3.012332 2.499826 1.397100 27 C 7.200493 5.971300 4.393824 3.765317 2.413226 28 C 7.394433 6.315386 5.204326 4.250429 2.783114 29 C 6.455594 5.537948 4.960780 3.745437 2.413816 30 C 5.092612 4.157582 3.789332 2.470633 1.398124 31 C 8.773063 7.727935 6.606958 5.678413 4.211122 32 H 6.503656 7.732524 9.807535 9.938760 11.272442 33 H 4.631630 5.287276 6.662880 7.261674 8.710587 34 H 3.879965 4.602662 6.243944 6.587560 7.955476 35 H 6.012229 7.084229 9.178126 8.922913 9.965462 36 H 1.080704 2.083065 4.441432 3.854081 4.912416 37 H 4.818310 3.473109 1.077488 2.232654 2.933935 38 H 6.183194 4.826871 2.704195 2.736409 2.159553 39 H 8.131415 6.855858 5.044654 4.638416 3.393148 40 H 6.937094 6.179308 5.903193 4.610612 3.394477 41 H 4.466057 3.771742 4.062182 2.659465 2.142663 42 H 2.683857 3.863077 6.046909 5.865849 7.061310 43 H 2.811375 3.521794 5.224712 5.426339 6.748051 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403184 1.397333 0.000000 29 C 2.786204 2.424297 1.398242 0.000000 30 C 2.413202 2.785013 2.402330 1.381175 0.000000 31 C 3.707820 2.444816 1.428009 2.446397 3.707503 32 H 12.423532 13.663362 13.857825 12.841817 11.519271 33 H 9.571730 10.922361 11.468959 10.768542 9.397756 34 H 8.950861 10.230308 10.612000 9.794535 8.452737 35 H 11.205048 12.235164 12.155568 11.027883 9.879926 36 H 6.234439 7.305033 7.293900 6.206737 4.909737 37 H 2.874394 4.204696 5.250114 5.291916 4.306344 38 H 1.080104 2.124025 3.375486 3.866216 3.399206 39 H 2.140933 1.079795 2.151415 3.401891 3.864791 40 H 3.866162 3.401644 2.151953 1.079979 2.140966 41 H 3.387706 3.864593 3.385219 2.139424 1.079656 42 H 8.256097 9.406228 9.520418 8.510185 7.224792 43 H 7.745611 8.999753 9.366540 8.566510 7.241162 31 32 33 34 35 31 C 0.000000 32 H 15.211905 0.000000 33 H 12.888570 4.154640 0.000000 34 H 11.997309 5.009410 3.572254 0.000000 35 H 13.365391 5.625240 7.019789 4.248423 0.000000 36 H 8.610300 6.655278 5.400993 4.512645 5.829792 37 H 6.580143 10.663072 7.284525 6.992196 10.106254 38 H 4.566832 12.441863 9.307473 8.857453 11.472556 39 H 2.665477 14.556779 11.644465 11.036675 13.196285 40 H 2.667042 13.167245 11.389165 10.313651 11.154566 41 H 4.582822 10.756418 8.957264 7.908343 9.025029 42 H 10.843714 4.579111 3.826538 4.525508 6.120839 43 H 10.742675 5.144391 2.779159 4.438953 7.172007 36 37 38 39 40 36 H 0.000000 37 H 5.516008 0.000000 38 H 6.585167 2.201497 0.000000 39 H 8.301856 4.644656 2.446031 0.000000 40 H 6.531427 6.313594 4.946141 4.292323 0.000000 41 H 4.104435 4.788717 4.288762 4.944385 2.472119 42 H 2.671296 7.015215 8.421319 10.333204 8.852947 43 H 3.371086 6.043239 7.693368 9.814028 9.103055 41 42 43 41 H 0.000000 42 H 6.493644 0.000000 43 H 6.735271 1.779717 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): 0.3356622 0.0584122 0.0556086 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.33836 -24.89362 -24.88807 -19.36022 -14.57539 Alpha occ. eigenvalues -- -14.52118 -14.50914 -14.49255 -14.47623 -10.42116 Alpha occ. eigenvalues -- -10.41131 -10.39208 -10.39080 -10.39009 -10.38090 Alpha occ. eigenvalues -- -10.38087 -10.37723 -10.37203 -10.36691 -10.36277 Alpha occ. eigenvalues -- -10.35713 -10.35394 -10.34342 -10.34291 -10.34212 Alpha occ. eigenvalues -- -10.33906 -10.33453 -10.32100 -10.31037 -10.27909 Alpha occ. eigenvalues -- -8.12455 -6.06094 -6.05742 -6.05584 -1.25326 Alpha occ. eigenvalues -- -1.24096 -1.12052 -1.10551 -1.03626 -0.94811 Alpha occ. eigenvalues -- -0.94195 -0.91662 -0.89513 -0.87835 -0.86977 Alpha occ. eigenvalues -- -0.86558 -0.83388 -0.80072 -0.79961 -0.77035 Alpha occ. eigenvalues -- -0.75986 -0.74567 -0.69535 -0.68580 -0.65874 Alpha occ. eigenvalues -- -0.65532 -0.63887 -0.62919 -0.62612 -0.61606 Alpha occ. eigenvalues -- -0.60311 -0.58983 -0.57241 -0.56841 -0.55206 Alpha occ. eigenvalues -- -0.54304 -0.53700 -0.52465 -0.51534 -0.51355 Alpha occ. eigenvalues -- -0.49859 -0.49032 -0.48341 -0.47941 -0.47633 Alpha occ. eigenvalues -- -0.47600 -0.46258 -0.46077 -0.45521 -0.45177 Alpha occ. eigenvalues -- -0.44495 -0.44097 -0.43606 -0.43149 -0.42899 Alpha occ. eigenvalues -- -0.42521 -0.40714 -0.40383 -0.39207 -0.39060 Alpha occ. eigenvalues -- -0.38885 -0.38332 -0.37402 -0.36332 -0.35893 Alpha occ. eigenvalues -- -0.35379 -0.34309 -0.34160 -0.33180 -0.32956 Alpha occ. eigenvalues -- -0.31046 -0.30340 -0.29351 -0.28602 -0.27294 Alpha occ. eigenvalues -- -0.26577 -0.24440 -0.19444 Alpha virt. eigenvalues -- -0.15303 -0.06947 -0.01947 -0.00942 0.00745 Alpha virt. eigenvalues -- 0.01291 0.01617 0.02314 0.03777 0.04133 Alpha virt. eigenvalues -- 0.05984 0.07248 0.09186 0.10757 0.11012 Alpha virt. eigenvalues -- 0.11613 0.12580 0.13527 0.14494 0.14879 Alpha virt. eigenvalues -- 0.15668 0.15993 0.16513 0.17459 0.17682 Alpha virt. eigenvalues -- 0.18266 0.18395 0.18468 0.19055 0.20026 Alpha virt. eigenvalues -- 0.20569 0.21310 0.21458 0.22780 0.22992 Alpha virt. eigenvalues -- 0.23759 0.24912 0.25426 0.26531 0.27822 Alpha virt. eigenvalues -- 0.28161 0.29453 0.30207 0.30849 0.31317 Alpha virt. eigenvalues -- 0.32962 0.33334 0.35200 0.35346 0.35922 Alpha virt. eigenvalues -- 0.36924 0.37989 0.39305 0.40612 0.40918 Alpha virt. eigenvalues -- 0.42139 0.43975 0.45305 0.45789 0.47162 Alpha virt. eigenvalues -- 0.48019 0.49070 0.49709 0.49958 0.50624 Alpha virt. eigenvalues -- 0.50840 0.52043 0.52653 0.53637 0.53687 Alpha virt. eigenvalues -- 0.54066 0.54734 0.55446 0.55637 0.56219 Alpha virt. eigenvalues -- 0.56472 0.56946 0.57497 0.58318 0.58426 Alpha virt. eigenvalues -- 0.59137 0.59775 0.60110 0.60308 0.60678 Alpha virt. eigenvalues -- 0.61473 0.62090 0.62550 0.62834 0.63095 Alpha virt. eigenvalues -- 0.64410 0.64768 0.65393 0.66269 0.66728 Alpha virt. eigenvalues -- 0.66915 0.67446 0.67649 0.68055 0.69014 Alpha virt. eigenvalues -- 0.70716 0.70890 0.71510 0.71832 0.72857 Alpha virt. eigenvalues -- 0.73061 0.73270 0.74102 0.75146 0.76343 Alpha virt. eigenvalues -- 0.76741 0.77288 0.77801 0.77978 0.78920 Alpha virt. eigenvalues -- 0.79266 0.79613 0.80107 0.80593 0.80957 Alpha virt. eigenvalues -- 0.82533 0.82761 0.83650 0.83914 0.84301 Alpha virt. eigenvalues -- 0.84567 0.85222 0.86193 0.86803 0.87011 Alpha virt. eigenvalues -- 0.87302 0.88084 0.88732 0.88997 0.89421 Alpha virt. eigenvalues -- 0.90366 0.90586 0.90989 0.92190 0.92980 Alpha virt. eigenvalues -- 0.93367 0.94333 0.94776 0.95526 0.96913 Alpha virt. eigenvalues -- 0.98435 0.99142 0.99569 1.00555 1.01789 Alpha virt. eigenvalues -- 1.02121 1.03182 1.04652 1.05776 1.06747 Alpha virt. eigenvalues -- 1.08094 1.10532 1.11425 1.12100 1.13641 Alpha virt. eigenvalues -- 1.14241 1.15773 1.16950 1.17057 1.18513 Alpha virt. eigenvalues -- 1.19822 1.21645 1.21860 1.23091 1.23527 Alpha virt. eigenvalues -- 1.24302 1.24948 1.25536 1.25868 1.27706 Alpha virt. eigenvalues -- 1.28307 1.30123 1.30440 1.30907 1.31383 Alpha virt. eigenvalues -- 1.32167 1.33524 1.35439 1.35796 1.35969 Alpha virt. eigenvalues -- 1.36704 1.37196 1.37502 1.37852 1.38805 Alpha virt. eigenvalues -- 1.39377 1.40588 1.41812 1.42537 1.43386 Alpha virt. eigenvalues -- 1.44138 1.44694 1.46164 1.47278 1.47662 Alpha virt. eigenvalues -- 1.48047 1.49407 1.50188 1.50404 1.50932 Alpha virt. eigenvalues -- 1.51816 1.52862 1.54004 1.54258 1.56632 Alpha virt. eigenvalues -- 1.58250 1.59299 1.61993 1.63422 1.63882 Alpha virt. eigenvalues -- 1.66718 1.67183 1.68713 1.70447 1.71996 Alpha virt. eigenvalues -- 1.73389 1.74627 1.76031 1.76359 1.77258 Alpha virt. eigenvalues -- 1.78084 1.78494 1.79212 1.79823 1.80928 Alpha virt. eigenvalues -- 1.82136 1.82296 1.83436 1.84455 1.85105 Alpha virt. eigenvalues -- 1.85607 1.87758 1.88488 1.88775 1.89264 Alpha virt. eigenvalues -- 1.90169 1.91227 1.91641 1.92133 1.92301 Alpha virt. eigenvalues -- 1.92899 1.93167 1.95413 1.95738 1.96030 Alpha virt. eigenvalues -- 1.96503 1.96884 1.97299 1.98588 1.99751 Alpha virt. eigenvalues -- 2.00040 2.00946 2.02109 2.03053 2.03561 Alpha virt. eigenvalues -- 2.04538 2.05696 2.05943 2.06895 2.07394 Alpha virt. eigenvalues -- 2.08217 2.09531 2.10510 2.11184 2.11300 Alpha virt. eigenvalues -- 2.12600 2.13451 2.15032 2.16474 2.17022 Alpha virt. eigenvalues -- 2.19112 2.20025 2.21780 2.22976 2.24289 Alpha virt. eigenvalues -- 2.24879 2.25136 2.26259 2.27233 2.27457 Alpha virt. eigenvalues -- 2.28081 2.29833 2.30218 2.30575 2.31334 Alpha virt. eigenvalues -- 2.31995 2.32676 2.34476 2.35685 2.36944 Alpha virt. eigenvalues -- 2.37381 2.38795 2.39199 2.39745 2.40114 Alpha virt. eigenvalues -- 2.42365 2.43128 2.43522 2.43868 2.44799 Alpha virt. eigenvalues -- 2.46612 2.47099 2.48137 2.48796 2.49255 Alpha virt. eigenvalues -- 2.49834 2.50930 2.51710 2.52387 2.52746 Alpha virt. eigenvalues -- 2.54360 2.55483 2.57022 2.58636 2.59359 Alpha virt. eigenvalues -- 2.59609 2.60225 2.61376 2.62459 2.63149 Alpha virt. eigenvalues -- 2.63297 2.63980 2.64507 2.65551 2.66149 Alpha virt. eigenvalues -- 2.66791 2.67339 2.69344 2.70233 2.71035 Alpha virt. eigenvalues -- 2.71927 2.74118 2.75706 2.76441 2.77398 Alpha virt. eigenvalues -- 2.80046 2.81682 2.82038 2.82586 2.82708 Alpha virt. eigenvalues -- 2.84265 2.87377 2.88690 2.90251 2.93667 Alpha virt. eigenvalues -- 2.94968 2.96244 2.97064 2.97866 3.04074 Alpha virt. eigenvalues -- 3.04916 3.06346 3.06962 3.09371 3.12298 Alpha virt. eigenvalues -- 3.14050 3.15841 3.17864 3.18378 3.20776 Alpha virt. eigenvalues -- 3.25185 3.25924 3.29892 3.32465 3.35530 Alpha virt. eigenvalues -- 3.38346 3.40858 3.41115 3.43599 3.44375 Alpha virt. eigenvalues -- 3.48023 3.50836 3.51293 3.56536 3.66712 Alpha virt. eigenvalues -- 3.80623 3.82688 3.92621 4.02301 4.04061 Alpha virt. eigenvalues -- 4.04739 4.09099 4.10892 4.11666 4.13381 Alpha virt. eigenvalues -- 4.14532 4.16352 4.17718 4.21825 4.23754 Alpha virt. eigenvalues -- 4.27643 4.32010 4.33190 4.37998 4.40194 Alpha virt. eigenvalues -- 4.40811 4.41930 4.46151 4.51075 4.60716 Alpha virt. eigenvalues -- 4.63895 4.69792 4.77245 4.88882 5.21835 Alpha virt. eigenvalues -- 5.47603 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.164597 -0.000000 -0.000004 0.022241 -0.000447 0.000000 2 F -0.000000 9.125195 0.000000 0.000000 -0.000000 0.000000 3 F -0.000004 0.000000 9.172951 0.000012 0.000001 -0.000000 4 O 0.022241 0.000000 0.000012 8.208780 0.288906 -0.000049 5 H -0.000447 -0.000000 0.000001 0.288906 0.381129 0.000006 6 N 0.000000 0.000000 -0.000000 -0.000049 0.000006 6.765550 7 N -0.000000 0.000000 -0.000026 0.000143 0.000004 -0.068864 8 N -0.000019 -0.000000 -0.000557 -0.003794 -0.000153 -0.074654 9 N -0.077729 -0.000000 -0.000008 0.000249 0.000007 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000002 0.000018 0.000001 0.000002 0.454174 12 C 0.000002 -0.000000 -0.000015 0.003368 -0.000422 0.505934 13 C -0.000199 0.000000 -0.002796 -0.065995 0.008320 0.006060 14 C -0.001996 -0.000021 -0.002408 0.194229 -0.025063 -0.000090 15 C 0.000882 0.004545 -0.065087 -0.036188 -0.005538 -0.000241 16 C -0.000046 -0.043467 0.001926 -0.004240 0.004471 -0.000509 17 C -0.000010 0.270266 0.000215 0.000926 -0.000011 -0.000062 18 C 0.000001 -0.043649 0.001662 -0.000006 -0.000032 0.000001 19 C -0.000002 0.004087 -0.038378 -0.000084 0.000006 0.000003 20 C -0.000068 0.000029 0.230587 0.002623 0.000438 0.000028 21 C -0.072105 0.000000 -0.003432 -0.056174 -0.003872 -0.000002 22 C 0.273488 0.000000 0.001008 -0.007651 0.001320 0.000000 23 C 0.323887 0.000000 0.000000 0.000658 -0.000153 0.000000 24 C -0.064965 0.000000 -0.000000 0.000028 -0.000003 -0.000000 25 C 0.002283 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000126 -0.000000 0.000000 0.000000 0.000000 0.000000 27 C -0.000001 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 0.000013 0.000000 -0.000000 0.000000 -0.000000 -0.000000 30 C 0.000139 -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 -0.041796 33 H 0.000030 -0.000000 0.000000 0.005379 -0.000219 -0.030011 34 H -0.000064 -0.001249 -0.000018 0.007012 0.001088 0.000031 35 H -0.000000 0.000267 -0.000012 -0.000000 -0.000000 0.000000 36 H 0.004356 -0.000000 0.020305 0.002790 -0.000035 -0.000000 37 H -0.027322 0.000000 0.000000 -0.000000 0.000000 0.000000 38 H 0.000032 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 0.000088 0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000022 -0.000000 0.012918 0.003017 -0.000206 -0.000198 43 H 0.001012 -0.000000 0.000175 -0.001752 -0.000289 0.000088 7 8 9 10 11 12 1 S -0.000000 -0.000019 -0.077729 -0.000000 -0.000000 0.000002 2 F 0.000000 -0.000000 -0.000000 0.000000 -0.000002 -0.000000 3 F -0.000026 -0.000557 -0.000008 0.000000 0.000018 -0.000015 4 O 0.000143 -0.003794 0.000249 0.000000 0.000001 0.003368 5 H 0.000004 -0.000153 0.000007 0.000000 0.000002 -0.000422 6 N -0.068864 -0.074654 -0.000000 0.000000 0.454174 0.505934 7 N 6.788151 0.283827 -0.000000 0.000000 0.473830 -0.103810 8 N 0.283827 6.728398 0.000000 0.000000 -0.113495 0.380488 9 N -0.000000 0.000000 6.924038 -0.000000 0.000000 0.000000 10 N 0.000000 0.000000 -0.000000 6.710654 0.000000 0.000000 11 C 0.473830 -0.113495 0.000000 0.000000 4.679783 -0.118433 12 C -0.103810 0.380488 0.000000 0.000000 -0.118433 4.672522 13 C -0.050858 0.247907 -0.000029 0.000000 0.008893 -0.043386 14 C -0.002258 -0.043803 0.002870 -0.000000 -0.000107 -0.001118 15 C -0.000178 -0.011803 -0.000094 -0.000000 0.000649 -0.000115 16 C -0.001030 0.004170 -0.000001 0.000000 0.000548 0.003551 17 C 0.000128 -0.000201 -0.000000 0.000000 0.000337 0.000015 18 C -0.000125 0.000056 0.000000 0.000000 0.000002 0.000003 19 C 0.000116 -0.000247 -0.000001 0.000000 -0.000005 -0.000030 20 C 0.004660 -0.002845 -0.000023 0.000000 0.000075 -0.000037 21 C -0.000133 0.004831 -0.043995 0.000000 -0.000007 0.000393 22 C -0.000001 -0.000012 0.371826 0.000000 -0.000000 -0.000003 23 C -0.000000 -0.000000 -0.109825 -0.000000 -0.000000 -0.000000 24 C -0.000000 -0.000000 0.466988 -0.000000 -0.000000 -0.000000 25 C -0.000000 0.000000 -0.064016 0.000015 -0.000000 -0.000000 26 C -0.000000 -0.000000 0.005306 -0.000100 -0.000000 -0.000000 27 C -0.000000 0.000000 -0.000128 0.000002 -0.000000 0.000000 28 C -0.000000 -0.000000 -0.000005 -0.100230 0.000000 0.000000 29 C -0.000000 0.000000 0.000646 0.000025 0.000000 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24 C -0.005863 -0.011521 -0.000186 -0.000181 -0.012568 0.000000 25 C -0.005650 -0.036247 0.002940 0.003121 -0.040273 0.000000 26 C 0.002465 0.372588 -0.027341 0.000500 0.004595 0.000000 27 C 0.000103 -0.029105 0.378911 0.004104 0.000457 -0.000000 28 C 0.000001 0.003573 -0.039643 -0.040522 0.003760 0.000000 29 C 0.000002 0.000529 0.004016 0.379534 -0.032751 -0.000000 30 C -0.000181 0.004447 0.000574 -0.027764 0.377000 -0.000000 31 C 0.000000 -0.000215 -0.006118 -0.006250 -0.000195 0.000000 32 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000020 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000085 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 0.000001 0.000000 0.000000 -0.000000 0.000081 0.000593 37 H 0.448440 0.002469 -0.000002 0.000000 -0.000008 0.000000 38 H 0.002469 0.548077 -0.004672 0.000015 -0.000129 0.000000 39 H -0.000002 -0.004672 0.534309 -0.000130 0.000015 0.000000 40 H 0.000000 0.000015 -0.000130 0.536178 -0.004623 0.000000 41 H -0.000008 -0.000129 0.000015 -0.004623 0.536348 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.506395 43 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.017248 43 1 S 0.001012 2 F -0.000000 3 F 0.000175 4 O -0.001752 5 H -0.000289 6 N 0.000088 7 N 0.002613 8 N -0.035253 9 N -0.000020 10 N 0.000000 11 C -0.000227 12 C -0.000760 13 C 0.383619 14 C -0.037995 15 C 0.006028 16 C 0.000030 17 C -0.000001 18 C -0.000000 19 C -0.000000 20 C -0.000006 21 C -0.002381 22 C 0.001078 23 C -0.000002 24 C -0.000002 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 0.000005 33 H 0.001119 34 H -0.000007 35 H -0.000000 36 H 0.000043 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H -0.000000 42 H -0.017248 43 H 0.517208 Mulliken charges: 1 1 S 0.451820 2 F -0.316001 3 F -0.329040 4 O -0.564429 5 H 0.350745 6 N -0.515399 7 N -0.285676 8 N -0.297007 9 N -0.484962 10 N -0.514006 11 C 0.205631 12 C 0.299665 13 C -0.031564 14 C 0.141042 15 C 0.007344 16 C -0.209460 17 C 0.334197 18 C -0.219595 19 C -0.213787 20 C 0.268833 21 C -0.030778 22 C 0.049475 23 C -0.305397 24 C 0.282923 25 C 0.063041 26 C -0.125838 27 C -0.089186 28 C 0.050853 29 C -0.082277 30 C -0.110982 31 C 0.265790 32 H 0.144745 33 H 0.171099 34 H 0.134227 35 H 0.113553 36 H 0.200671 37 H 0.218826 38 H 0.145663 39 H 0.156777 40 H 0.155485 41 H 0.152372 42 H 0.177685 43 H 0.182924 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.451820 2 F -0.316001 3 F -0.329040 4 O -0.213684 6 N -0.515399 7 N -0.285676 8 N -0.297007 9 N -0.484962 10 N -0.514006 11 C 0.350375 12 C 0.470764 13 C 0.329045 14 C 0.141042 15 C 0.007344 16 C -0.075233 17 C 0.334197 18 C -0.106042 19 C -0.213787 20 C 0.268833 21 C 0.169892 22 C 0.049475 23 C -0.086571 24 C 0.282923 25 C 0.063041 26 C 0.019825 27 C 0.067591 28 C 0.050853 29 C 0.073208 30 C 0.041390 31 C 0.265790 Electronic spatial extent (au): = 101788.1556 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9968 Y= -11.6776 Z= 9.7702 Tot= 15.2583 Quadrupole moment (field-independent basis, Debye-Ang): XX= -178.7367 YY= -352.0757 ZZ= -139.7715 XY= -8.8188 XZ= 47.0459 YZ= -21.9908 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 44.7913 YY= -128.5478 ZZ= 83.7565 XY= -8.8188 XZ= 47.0459 YZ= -21.9908 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1128.6229 YYY= -6100.0945 ZZZ= -4700.8462 XYY= -571.7075 XXY= -1385.7143 XXZ= -1121.9637 XZZ= 155.6324 YZZ= -2059.6671 YYZ= -2006.8354 XYZ= 239.4230 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7467.9596 YYYY= -86047.2130 ZZZZ= -105271.6763 XXXY= -8293.9445 XXXZ= -5337.6260 YYYX= -10915.5462 YYYZ= -38291.4993 ZZZX= -24.4648 ZZZY= -48746.6884 XXYY= -12386.6948 XXZZ= -12148.6583 YYZZ= -34134.2459 XXYZ= -8854.3720 YYXZ= -779.7441 ZZXY= 568.5424 N-N= 2.821953868556D+03 E-N=-9.752078950715D+03 KE= 1.743615842075D+03 IF MATHEMATICALLY YOU END UP WITH THE INCORRECT ANSWER, TRY MULTIPLYING BY THE PAGE NUMBER. Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Thu Jun 1 06:10:00 2023. Job cpu time: 1 days 18 hours 19 minutes 5.0 seconds. Elapsed time: 0 days 10 hours 35 minutes 34.5 seconds. File lengths (MBytes): RWF= 268 Int= 0 D2E= 0 Chk= 26 Scr= 1